Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62436.inp -scrdir=/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 62437. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2014 ****************************************** %rwf=GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Mar 27 10:20:36 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster4b_Geom3_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0 input0397.da t, no previous checkpoint file, 20/02/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 7.02937 -0.3512 -0.83317 6 5.32726 0.4942 0.62936 6 5.5113 1.8627 -0.05613 6 5.76515 1.65489 -1.56041 6 6.80704 0.60425 -1.75224 1 6.37864 2.39519 0.42705 1 4.80603 1.32588 -2.06473 1 7.36381 0.62454 -2.70256 1 5.27111 0.57255 1.75458 8 6.36959 -0.44192 0.38211 8 4.16544 -0.09544 0.07124 8 4.40034 2.68719 0.19209 1 3.63396 2.28465 -0.2409 8 6.09847 2.86128 -2.21184 1 6.8725 3.23179 -1.76893 6 8.02313 -1.43425 -1.03999 8 8.80182 -1.93032 -0.03554 8 8.25558 -1.95613 -2.13127 6 8.68104 -1.3839 1.27453 1 9.57037 -1.79858 1.8139 1 8.71424 -0.26865 1.24653 1 7.72992 -1.73521 1.74416 6 2.43061 -0.87349 1.60029 6 1.27875 -0.74326 -0.48755 6 1.77469 -2.18937 -0.6553 6 3.2752 -2.27838 -0.3009 6 3.66908 -1.23998 0.76989 1 1.98736 -1.82768 2.01687 1 1.62348 -2.48551 -1.73087 1 3.48877 -3.30813 0.10632 1 4.45911 -1.65948 1.45254 1 1.81815 -0.06498 -1.21538 8 1.43421 -0.2138 0.82184 8 -0.08609 -0.544 -0.77783 8 1.07858 -3.05685 0.22231 1 0.5421 -3.64575 -0.32612 8 3.98002 -2.11736 -1.51622 1 4.82183 -1.67997 -1.32195 6 2.77011 0.04098 2.75964 8 1.89322 0.9756 3.18368 8 3.81924 -0.02468 3.40735 6 -2.14077 -0.01169 0.33153 6 -3.58343 -0.78681 -1.38224 6 -3.1874 -2.18964 -0.87055 6 -1.69122 -2.33297 -0.52112 6 -1.05438 -1.08022 0.12439 1 -2.90614 -0.41021 1.06259 1 -3.43572 -2.9318 -1.68243 1 -1.5968 -3.19974 0.19869 1 -0.58152 -1.3457 1.10802 1 -3.56981 -0.70561 -2.50446 8 -2.75792 0.26613 -0.92489 8 -4.84485 -0.47292 -0.81252 8 -3.88986 -2.51796 0.3145 1 -4.83539 -2.52226 0.09677 8 -0.97334 -2.7461 -1.66613 1 -0.85657 -1.97497 -2.23964 6 -1.61017 1.29067 0.87287 8 -2.15492 2.3887 0.27778 8 -0.81757 1.44684 1.8034 6 -1.68198 3.66275 0.72843 1 -2.24074 4.38859 0.0874 1 -1.92349 3.79506 1.8103 1 -0.57984 3.73715 0.56821 6 -7.18087 -0.08794 -1.0606 6 -6.75139 1.7531 0.41307 6 -5.5937 2.33358 -0.43357 6 -5.53711 1.67159 -1.81734 6 -5.78715 0.15781 -1.68258 1 -7.93314 -0.28409 -1.88194 1 -4.61591 2.1691 0.10444 1 -6.33718 2.11043 -2.48162 1 -5.73994 -0.31721 -2.70108 1 -6.38798 1.11053 1.2615 8 -7.69524 1.04379 -0.39346 8 -7.54199 2.7664 0.96412 1 -8.01915 3.19914 0.23934 8 -5.80355 3.71838 -0.65142 1 -5.82393 4.13609 0.22098 8 -4.32788 1.90756 -2.49811 1 -3.61201 1.96228 -1.84595 6 -7.14044 -1.31813 -0.17445 8 -7.25513 -1.06629 1.15729 8 -6.99668 -2.48588 -0.54858 1 1.10897 1.00818 2.60562 6 -7.19851 -2.19732 2.03274 1 -8.00756 -2.92161 1.77464 1 -6.19785 -2.68718 1.94564 1 -7.35273 -1.75101 3.04579 NAtoms= 89 NQM= 89 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 16 16 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Mar 27 10:20:36 2014, MaxMem= 1048576000 cpu: 1.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3443 estimate D2E/DX2 ! ! R2 R(1,10) 1.3858 estimate D2E/DX2 ! ! R3 R(1,16) 1.4844 estimate D2E/DX2 ! ! R4 R(2,3) 1.5416 estimate D2E/DX2 ! ! R5 R(2,9) 1.1293 estimate D2E/DX2 ! ! R6 R(2,10) 1.4226 estimate D2E/DX2 ! ! R7 R(2,11) 1.4174 estimate D2E/DX2 ! ! R8 R(3,4) 1.5396 estimate D2E/DX2 ! ! R9 R(3,6) 1.1266 estimate D2E/DX2 ! ! R10 R(3,12) 1.4056 estimate D2E/DX2 ! ! R11 R(4,5) 1.492 estimate D2E/DX2 ! ! R12 R(4,7) 1.1325 estimate D2E/DX2 ! ! R13 R(4,14) 1.411 estimate D2E/DX2 ! ! R14 R(5,8) 1.1016 estimate D2E/DX2 ! ! R15 R(11,27) 1.4298 estimate D2E/DX2 ! ! R16 R(12,13) 0.9679 estimate D2E/DX2 ! ! R17 R(14,15) 0.9657 estimate D2E/DX2 ! ! R18 R(16,17) 1.3643 estimate D2E/DX2 ! ! R19 R(16,18) 1.2318 estimate D2E/DX2 ! ! R20 R(17,19) 1.4246 estimate D2E/DX2 ! ! R21 R(19,20) 1.1197 estimate D2E/DX2 ! ! R22 R(19,21) 1.1161 estimate D2E/DX2 ! ! R23 R(19,22) 1.1174 estimate D2E/DX2 ! ! R24 R(23,27) 1.5355 estimate D2E/DX2 ! ! R25 R(23,28) 1.1316 estimate D2E/DX2 ! ! R26 R(23,33) 1.4262 estimate D2E/DX2 ! ! R27 R(23,39) 1.5151 estimate D2E/DX2 ! ! R28 R(24,25) 1.538 estimate D2E/DX2 ! ! R29 R(24,32) 1.1317 estimate D2E/DX2 ! ! R30 R(24,33) 1.4209 estimate D2E/DX2 ! ! R31 R(24,34) 1.4095 estimate D2E/DX2 ! ! R32 R(25,26) 1.5444 estimate D2E/DX2 ! ! R33 R(25,29) 1.1258 estimate D2E/DX2 ! ! R34 R(25,35) 1.4168 estimate D2E/DX2 ! ! R35 R(26,27) 1.5427 estimate D2E/DX2 ! ! R36 R(26,30) 1.1278 estimate D2E/DX2 ! ! R37 R(26,37) 1.4141 estimate D2E/DX2 ! ! R38 R(27,31) 1.1252 estimate D2E/DX2 ! ! R39 R(34,46) 1.428 estimate D2E/DX2 ! ! R40 R(35,36) 0.9672 estimate D2E/DX2 ! ! R41 R(37,38) 0.9684 estimate D2E/DX2 ! ! R42 R(39,40) 1.3499 estimate D2E/DX2 ! ! R43 R(39,41) 1.2347 estimate D2E/DX2 ! ! R44 R(40,85) 0.9748 estimate D2E/DX2 ! ! R45 R(42,46) 1.5378 estimate D2E/DX2 ! ! R46 R(42,47) 1.1309 estimate D2E/DX2 ! ! R47 R(42,52) 1.4271 estimate D2E/DX2 ! ! R48 R(42,58) 1.5069 estimate D2E/DX2 ! ! R49 R(43,44) 1.5449 estimate D2E/DX2 ! ! R50 R(43,51) 1.1252 estimate D2E/DX2 ! ! R51 R(43,52) 1.414 estimate D2E/DX2 ! ! R52 R(43,53) 1.4193 estimate D2E/DX2 ! ! R53 R(44,45) 1.5431 estimate D2E/DX2 ! ! R54 R(44,48) 1.1277 estimate D2E/DX2 ! ! R55 R(44,54) 1.4162 estimate D2E/DX2 ! ! R56 R(45,46) 1.5465 estimate D2E/DX2 ! ! R57 R(45,49) 1.1306 estimate D2E/DX2 ! ! R58 R(45,56) 1.4132 estimate D2E/DX2 ! ! R59 R(46,50) 1.1232 estimate D2E/DX2 ! ! R60 R(53,69) 1.4293 estimate D2E/DX2 ! ! R61 R(54,55) 0.9703 estimate D2E/DX2 ! ! R62 R(56,57) 0.9681 estimate D2E/DX2 ! ! R63 R(58,59) 1.3626 estimate D2E/DX2 ! ! R64 R(58,60) 1.2323 estimate D2E/DX2 ! ! R65 R(59,61) 1.4318 estimate D2E/DX2 ! ! R66 R(61,62) 1.118 estimate D2E/DX2 ! ! R67 R(61,63) 1.1164 estimate D2E/DX2 ! ! R68 R(61,64) 1.1162 estimate D2E/DX2 ! ! R69 R(65,69) 1.5459 estimate D2E/DX2 ! ! R70 R(65,70) 1.1309 estimate D2E/DX2 ! ! R71 R(65,75) 1.4108 estimate D2E/DX2 ! ! R72 R(65,82) 1.5167 estimate D2E/DX2 ! ! R73 R(66,67) 1.5473 estimate D2E/DX2 ! ! R74 R(66,74) 1.1246 estimate D2E/DX2 ! ! R75 R(66,75) 1.4298 estimate D2E/DX2 ! ! R76 R(66,76) 1.3984 estimate D2E/DX2 ! ! R77 R(67,68) 1.535 estimate D2E/DX2 ! ! R78 R(67,71) 1.1281 estimate D2E/DX2 ! ! R79 R(67,78) 1.4175 estimate D2E/DX2 ! ! R80 R(68,69) 1.5402 estimate D2E/DX2 ! ! R81 R(68,72) 1.1287 estimate D2E/DX2 ! ! R82 R(68,80) 1.4076 estimate D2E/DX2 ! ! R83 R(69,73) 1.1248 estimate D2E/DX2 ! ! R84 R(76,77) 0.9697 estimate D2E/DX2 ! ! R85 R(78,79) 0.9675 estimate D2E/DX2 ! ! R86 R(80,81) 0.9699 estimate D2E/DX2 ! ! R87 R(82,83) 1.3602 estimate D2E/DX2 ! ! R88 R(82,84) 1.2346 estimate D2E/DX2 ! ! R89 R(83,86) 1.4314 estimate D2E/DX2 ! ! R90 R(86,87) 1.1161 estimate D2E/DX2 ! ! R91 R(86,88) 1.1175 estimate D2E/DX2 ! ! R92 R(86,89) 1.1177 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.5665 estimate D2E/DX2 ! ! A2 A(5,1,16) 122.2807 estimate D2E/DX2 ! ! A3 A(10,1,16) 113.1518 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.7914 estimate D2E/DX2 ! ! A5 A(3,2,10) 114.7953 estimate D2E/DX2 ! ! A6 A(3,2,11) 106.9814 estimate D2E/DX2 ! ! A7 A(9,2,10) 104.7876 estimate D2E/DX2 ! ! A8 A(9,2,11) 112.3611 estimate D2E/DX2 ! ! A9 A(10,2,11) 104.9747 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.5304 estimate D2E/DX2 ! ! A11 A(2,3,6) 108.7097 estimate D2E/DX2 ! ! A12 A(2,3,12) 110.3551 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.8481 estimate D2E/DX2 ! ! A14 A(4,3,12) 112.4593 estimate D2E/DX2 ! ! A15 A(6,3,12) 104.804 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.6206 estimate D2E/DX2 ! ! A17 A(3,4,7) 109.5529 estimate D2E/DX2 ! ! A18 A(3,4,14) 112.0011 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.2432 estimate D2E/DX2 ! ! A20 A(5,4,14) 112.1939 estimate D2E/DX2 ! ! A21 A(7,4,14) 104.0566 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.8763 estimate D2E/DX2 ! ! A23 A(1,5,8) 121.2856 estimate D2E/DX2 ! ! A24 A(4,5,8) 116.8008 estimate D2E/DX2 ! ! A25 A(1,10,2) 117.2684 estimate D2E/DX2 ! ! A26 A(2,11,27) 115.1601 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.6304 estimate D2E/DX2 ! ! A28 A(4,14,15) 107.797 estimate D2E/DX2 ! ! A29 A(1,16,17) 123.013 estimate D2E/DX2 ! ! A30 A(1,16,18) 123.9806 estimate D2E/DX2 ! ! A31 A(17,16,18) 112.9854 estimate D2E/DX2 ! ! A32 A(16,17,19) 119.2873 estimate D2E/DX2 ! ! A33 A(17,19,20) 103.508 estimate D2E/DX2 ! ! A34 A(17,19,21) 110.9578 estimate D2E/DX2 ! ! A35 A(17,19,22) 109.7598 estimate D2E/DX2 ! ! A36 A(20,19,21) 111.0094 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.9257 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.489 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.2863 estimate D2E/DX2 ! ! A40 A(27,23,33) 112.2542 estimate D2E/DX2 ! ! A41 A(27,23,39) 112.1571 estimate D2E/DX2 ! ! A42 A(28,23,33) 108.5009 estimate D2E/DX2 ! ! A43 A(28,23,39) 108.3622 estimate D2E/DX2 ! ! A44 A(33,23,39) 107.1594 estimate D2E/DX2 ! ! A45 A(25,24,32) 109.8584 estimate D2E/DX2 ! ! A46 A(25,24,33) 114.5566 estimate D2E/DX2 ! ! A47 A(25,24,34) 115.0056 estimate D2E/DX2 ! ! A48 A(32,24,33) 108.4922 estimate D2E/DX2 ! ! A49 A(32,24,34) 104.1434 estimate D2E/DX2 ! ! A50 A(33,24,34) 104.0664 estimate D2E/DX2 ! ! A51 A(24,25,26) 110.0276 estimate D2E/DX2 ! ! A52 A(24,25,29) 107.9524 estimate D2E/DX2 ! ! A53 A(24,25,35) 110.4699 estimate D2E/DX2 ! ! A54 A(26,25,29) 109.5476 estimate D2E/DX2 ! ! A55 A(26,25,35) 107.4542 estimate D2E/DX2 ! ! A56 A(29,25,35) 111.3919 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.6261 estimate D2E/DX2 ! ! A58 A(25,26,30) 108.6318 estimate D2E/DX2 ! ! A59 A(25,26,37) 106.2887 estimate D2E/DX2 ! ! A60 A(27,26,30) 108.3988 estimate D2E/DX2 ! ! A61 A(27,26,37) 113.1178 estimate D2E/DX2 ! ! A62 A(30,26,37) 108.6577 estimate D2E/DX2 ! ! A63 A(11,27,23) 110.683 estimate D2E/DX2 ! ! A64 A(11,27,26) 106.7546 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.556 estimate D2E/DX2 ! ! A66 A(23,27,26) 109.275 estimate D2E/DX2 ! ! A67 A(23,27,31) 109.0979 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.4505 estimate D2E/DX2 ! ! A69 A(23,33,24) 114.0212 estimate D2E/DX2 ! ! A70 A(24,34,46) 118.2546 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.1042 estimate D2E/DX2 ! ! A72 A(26,37,38) 108.198 estimate D2E/DX2 ! ! A73 A(23,39,40) 120.8427 estimate D2E/DX2 ! ! A74 A(23,39,41) 124.0357 estimate D2E/DX2 ! ! A75 A(40,39,41) 115.0863 estimate D2E/DX2 ! ! A76 A(39,40,85) 111.0673 estimate D2E/DX2 ! ! A77 A(46,42,47) 108.6823 estimate D2E/DX2 ! ! A78 A(46,42,52) 108.7946 estimate D2E/DX2 ! ! A79 A(46,42,58) 113.5879 estimate D2E/DX2 ! ! A80 A(47,42,52) 110.1842 estimate D2E/DX2 ! ! A81 A(47,42,58) 108.0968 estimate D2E/DX2 ! ! A82 A(52,42,58) 107.4751 estimate D2E/DX2 ! ! A83 A(44,43,51) 113.1264 estimate D2E/DX2 ! ! A84 A(44,43,52) 114.7974 estimate D2E/DX2 ! ! A85 A(44,43,53) 107.2007 estimate D2E/DX2 ! ! A86 A(51,43,52) 105.1755 estimate D2E/DX2 ! ! A87 A(51,43,53) 113.2744 estimate D2E/DX2 ! ! A88 A(52,43,53) 102.9652 estimate D2E/DX2 ! ! A89 A(43,44,45) 114.073 estimate D2E/DX2 ! ! A90 A(43,44,48) 107.6206 estimate D2E/DX2 ! ! A91 A(43,44,54) 111.1325 estimate D2E/DX2 ! ! A92 A(45,44,48) 108.3861 estimate D2E/DX2 ! ! A93 A(45,44,54) 105.6594 estimate D2E/DX2 ! ! A94 A(48,44,54) 109.9167 estimate D2E/DX2 ! ! A95 A(44,45,46) 114.7433 estimate D2E/DX2 ! ! A96 A(44,45,49) 107.2377 estimate D2E/DX2 ! ! A97 A(44,45,56) 109.6467 estimate D2E/DX2 ! ! A98 A(46,45,49) 108.7163 estimate D2E/DX2 ! ! A99 A(46,45,56) 111.4582 estimate D2E/DX2 ! ! A100 A(49,45,56) 104.4359 estimate D2E/DX2 ! ! A101 A(34,46,42) 107.6511 estimate D2E/DX2 ! ! A102 A(34,46,45) 108.6449 estimate D2E/DX2 ! ! A103 A(34,46,50) 110.8907 estimate D2E/DX2 ! ! A104 A(42,46,45) 109.1573 estimate D2E/DX2 ! ! A105 A(42,46,50) 110.1007 estimate D2E/DX2 ! ! A106 A(45,46,50) 110.3306 estimate D2E/DX2 ! ! A107 A(42,52,43) 113.0952 estimate D2E/DX2 ! ! A108 A(43,53,69) 116.054 estimate D2E/DX2 ! ! A109 A(44,54,55) 107.2546 estimate D2E/DX2 ! ! A110 A(45,56,57) 107.9635 estimate D2E/DX2 ! ! A111 A(42,58,59) 113.5038 estimate D2E/DX2 ! ! A112 A(42,58,60) 127.394 estimate D2E/DX2 ! ! A113 A(59,58,60) 119.0006 estimate D2E/DX2 ! ! A114 A(58,59,61) 116.5876 estimate D2E/DX2 ! ! A115 A(59,61,62) 103.4236 estimate D2E/DX2 ! ! A116 A(59,61,63) 109.8174 estimate D2E/DX2 ! ! A117 A(59,61,64) 109.8949 estimate D2E/DX2 ! ! A118 A(62,61,63) 111.7513 estimate D2E/DX2 ! ! A119 A(62,61,64) 111.5863 estimate D2E/DX2 ! ! A120 A(63,61,64) 110.1704 estimate D2E/DX2 ! ! A121 A(69,65,70) 109.5768 estimate D2E/DX2 ! ! A122 A(69,65,75) 113.0435 estimate D2E/DX2 ! ! A123 A(69,65,82) 109.8766 estimate D2E/DX2 ! ! A124 A(70,65,75) 103.8893 estimate D2E/DX2 ! ! A125 A(70,65,82) 107.5408 estimate D2E/DX2 ! ! A126 A(75,65,82) 112.5874 estimate D2E/DX2 ! ! A127 A(67,66,74) 112.6673 estimate D2E/DX2 ! ! A128 A(67,66,75) 111.8002 estimate D2E/DX2 ! ! A129 A(67,66,76) 111.518 estimate D2E/DX2 ! ! A130 A(74,66,75) 110.818 estimate D2E/DX2 ! ! A131 A(74,66,76) 107.423 estimate D2E/DX2 ! ! A132 A(75,66,76) 102.0367 estimate D2E/DX2 ! ! A133 A(66,67,68) 111.0426 estimate D2E/DX2 ! ! A134 A(66,67,71) 109.443 estimate D2E/DX2 ! ! A135 A(66,67,78) 109.8677 estimate D2E/DX2 ! ! A136 A(68,67,71) 109.5784 estimate D2E/DX2 ! ! A137 A(68,67,78) 106.7523 estimate D2E/DX2 ! ! A138 A(71,67,78) 110.1252 estimate D2E/DX2 ! ! A139 A(67,68,69) 109.8164 estimate D2E/DX2 ! ! A140 A(67,68,72) 109.6781 estimate D2E/DX2 ! ! A141 A(67,68,80) 113.2883 estimate D2E/DX2 ! ! A142 A(69,68,72) 108.5755 estimate D2E/DX2 ! ! A143 A(69,68,80) 110.2765 estimate D2E/DX2 ! ! A144 A(72,68,80) 105.0178 estimate D2E/DX2 ! ! A145 A(53,69,65) 106.2198 estimate D2E/DX2 ! ! A146 A(53,69,68) 112.3312 estimate D2E/DX2 ! ! A147 A(53,69,73) 109.7044 estimate D2E/DX2 ! ! A148 A(65,69,68) 109.744 estimate D2E/DX2 ! ! A149 A(65,69,73) 109.574 estimate D2E/DX2 ! ! A150 A(68,69,73) 109.21 estimate D2E/DX2 ! ! A151 A(65,75,66) 115.0875 estimate D2E/DX2 ! ! A152 A(66,76,77) 107.8813 estimate D2E/DX2 ! ! A153 A(67,78,79) 106.6391 estimate D2E/DX2 ! ! A154 A(68,80,81) 108.5608 estimate D2E/DX2 ! ! A155 A(65,82,83) 114.8109 estimate D2E/DX2 ! ! A156 A(65,82,84) 126.3873 estimate D2E/DX2 ! ! A157 A(83,82,84) 118.7924 estimate D2E/DX2 ! ! A158 A(82,83,86) 116.6915 estimate D2E/DX2 ! ! A159 A(83,86,87) 110.0386 estimate D2E/DX2 ! ! A160 A(83,86,88) 109.5188 estimate D2E/DX2 ! ! A161 A(83,86,89) 103.4956 estimate D2E/DX2 ! ! A162 A(87,86,88) 110.2787 estimate D2E/DX2 ! ! A163 A(87,86,89) 111.6349 estimate D2E/DX2 ! ! A164 A(88,86,89) 111.6681 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -2.2753 estimate D2E/DX2 ! ! D2 D(10,1,5,8) -179.985 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 177.3415 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -0.3682 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 4.1971 estimate D2E/DX2 ! ! D6 D(16,1,10,2) -175.4506 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 142.8707 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -35.3417 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -37.4725 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 144.3151 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 172.5425 estimate D2E/DX2 ! ! D12 D(9,2,3,6) 51.2895 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -63.1282 estimate D2E/DX2 ! ! D14 D(10,2,3,4) 52.6035 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -68.6495 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 176.9328 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -63.4163 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 175.3307 estimate D2E/DX2 ! ! D19 D(11,2,3,12) 60.913 estimate D2E/DX2 ! ! D20 D(3,2,10,1) -30.2527 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -154.5359 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 86.9148 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -167.4936 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -43.1888 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 70.1223 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -47.7564 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 72.1058 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -172.9656 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 72.1964 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -167.9414 estimate D2E/DX2 ! ! D31 D(6,3,4,14) -53.0128 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -170.8492 estimate D2E/DX2 ! ! D33 D(12,3,4,7) -50.987 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 63.9416 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -65.5271 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 57.1024 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 177.6048 estimate D2E/DX2 ! ! D38 D(3,4,5,1) 25.4728 estimate D2E/DX2 ! ! D39 D(3,4,5,8) -156.72 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -94.5787 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 83.2286 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 150.5708 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -31.6219 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 56.889 estimate D2E/DX2 ! ! D45 D(5,4,14,15) -66.8895 estimate D2E/DX2 ! ! D46 D(7,4,14,15) 175.1357 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 103.5729 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -137.6017 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -17.4298 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -0.8311 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 177.5588 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -167.6246 estimate D2E/DX2 ! ! D53 D(16,17,19,21) -48.4906 estimate D2E/DX2 ! ! D54 D(16,17,19,22) 73.9121 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 172.1655 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 54.8781 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -65.9716 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 52.4091 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -64.8783 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 174.272 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -68.3097 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 174.4028 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 53.5532 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 39.402 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -80.2293 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 162.9637 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 146.8452 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -35.4242 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -93.6746 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 84.056 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 23.2238 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -159.0456 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 63.2809 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -56.2211 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -178.2401 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -59.1168 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -178.6188 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 59.3622 estimate D2E/DX2 ! ! D79 D(34,24,25,26) -179.6457 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 60.8523 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -61.1667 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 22.077 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -101.0589 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 148.4895 estimate D2E/DX2 ! ! D85 D(25,24,34,46) 70.5652 estimate D2E/DX2 ! ! D86 D(32,24,34,46) -169.1643 estimate D2E/DX2 ! ! D87 D(33,24,34,46) -55.5648 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 30.5066 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 149.9771 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -93.2635 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 149.0323 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -91.4972 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 25.2622 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -89.8116 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 29.6589 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 146.4183 estimate D2E/DX2 ! ! D97 D(24,25,35,36) 113.1937 estimate D2E/DX2 ! ! D98 D(26,25,35,36) -126.7687 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -6.7781 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -94.6903 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 25.048 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 145.07 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 145.7015 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -94.5602 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 25.4618 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 25.1317 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 144.87 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -95.1079 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 148.4493 estimate D2E/DX2 ! ! D110 D(27,26,37,38) 25.6138 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -94.8086 estimate D2E/DX2 ! ! D112 D(24,34,46,42) 136.7116 estimate D2E/DX2 ! ! D113 D(24,34,46,45) -105.2012 estimate D2E/DX2 ! ! D114 D(24,34,46,50) 16.2157 estimate D2E/DX2 ! ! D115 D(23,39,40,85) -4.9959 estimate D2E/DX2 ! ! D116 D(41,39,40,85) 177.0805 estimate D2E/DX2 ! ! D117 D(47,42,46,34) -178.7546 estimate D2E/DX2 ! ! D118 D(47,42,46,45) 63.4894 estimate D2E/DX2 ! ! D119 D(47,42,46,50) -57.7622 estimate D2E/DX2 ! ! D120 D(52,42,46,34) 61.2572 estimate D2E/DX2 ! ! D121 D(52,42,46,45) -56.4989 estimate D2E/DX2 ! ! D122 D(52,42,46,50) -177.7504 estimate D2E/DX2 ! ! D123 D(58,42,46,34) -58.3942 estimate D2E/DX2 ! ! D124 D(58,42,46,45) -176.1502 estimate D2E/DX2 ! ! D125 D(58,42,46,50) 62.5982 estimate D2E/DX2 ! ! D126 D(46,42,52,43) 71.5961 estimate D2E/DX2 ! ! D127 D(47,42,52,43) -47.4562 estimate D2E/DX2 ! ! D128 D(58,42,52,43) -165.0172 estimate D2E/DX2 ! ! D129 D(46,42,58,59) 137.9402 estimate D2E/DX2 ! ! D130 D(46,42,58,60) -45.798 estimate D2E/DX2 ! ! D131 D(47,42,58,59) -101.3692 estimate D2E/DX2 ! ! D132 D(47,42,58,60) 74.8926 estimate D2E/DX2 ! ! D133 D(52,42,58,59) 17.541 estimate D2E/DX2 ! ! D134 D(52,42,58,60) -166.1972 estimate D2E/DX2 ! ! D135 D(51,43,44,45) 94.1387 estimate D2E/DX2 ! ! D136 D(51,43,44,48) -26.1506 estimate D2E/DX2 ! ! D137 D(51,43,44,54) -146.5454 estimate D2E/DX2 ! ! D138 D(52,43,44,45) -26.5837 estimate D2E/DX2 ! ! D139 D(52,43,44,48) -146.873 estimate D2E/DX2 ! ! D140 D(52,43,44,54) 92.7322 estimate D2E/DX2 ! ! D141 D(53,43,44,45) -140.2707 estimate D2E/DX2 ! ! D142 D(53,43,44,48) 99.4399 estimate D2E/DX2 ! ! D143 D(53,43,44,54) -20.9549 estimate D2E/DX2 ! ! D144 D(44,43,52,42) -27.0404 estimate D2E/DX2 ! ! D145 D(51,43,52,42) -152.042 estimate D2E/DX2 ! ! D146 D(53,43,52,42) 89.1047 estimate D2E/DX2 ! ! D147 D(44,43,53,69) -138.3727 estimate D2E/DX2 ! ! D148 D(51,43,53,69) -12.8709 estimate D2E/DX2 ! ! D149 D(52,43,53,69) 100.1739 estimate D2E/DX2 ! ! D150 D(43,44,45,46) 36.97 estimate D2E/DX2 ! ! D151 D(43,44,45,49) 157.8291 estimate D2E/DX2 ! ! D152 D(43,44,45,56) -89.3455 estimate D2E/DX2 ! ! D153 D(48,44,45,46) 156.8297 estimate D2E/DX2 ! ! D154 D(48,44,45,49) -82.3112 estimate D2E/DX2 ! ! D155 D(48,44,45,56) 30.5142 estimate D2E/DX2 ! ! D156 D(54,44,45,46) -85.3959 estimate D2E/DX2 ! ! D157 D(54,44,45,49) 35.4632 estimate D2E/DX2 ! ! D158 D(54,44,45,56) 148.2886 estimate D2E/DX2 ! ! D159 D(43,44,54,55) 61.3526 estimate D2E/DX2 ! ! D160 D(45,44,54,55) -174.4174 estimate D2E/DX2 ! ! D161 D(48,44,54,55) -57.6748 estimate D2E/DX2 ! ! D162 D(44,45,46,34) -113.6866 estimate D2E/DX2 ! ! D163 D(44,45,46,42) 3.4421 estimate D2E/DX2 ! ! D164 D(44,45,46,50) 124.5538 estimate D2E/DX2 ! ! D165 D(49,45,46,34) 126.2704 estimate D2E/DX2 ! ! D166 D(49,45,46,42) -116.6008 estimate D2E/DX2 ! ! D167 D(49,45,46,50) 4.5109 estimate D2E/DX2 ! ! D168 D(56,45,46,34) 11.6887 estimate D2E/DX2 ! ! D169 D(56,45,46,42) 128.8175 estimate D2E/DX2 ! ! D170 D(56,45,46,50) -110.0708 estimate D2E/DX2 ! ! D171 D(44,45,56,57) 77.4368 estimate D2E/DX2 ! ! D172 D(46,45,56,57) -50.7226 estimate D2E/DX2 ! ! D173 D(49,45,56,57) -167.9296 estimate D2E/DX2 ! ! D174 D(43,53,69,65) 158.9358 estimate D2E/DX2 ! ! D175 D(43,53,69,68) -81.0748 estimate D2E/DX2 ! ! D176 D(43,53,69,73) 40.5897 estimate D2E/DX2 ! ! D177 D(42,58,59,61) -179.0777 estimate D2E/DX2 ! ! D178 D(60,58,59,61) 4.3175 estimate D2E/DX2 ! ! D179 D(58,59,61,62) 178.4423 estimate D2E/DX2 ! ! D180 D(58,59,61,63) -62.1528 estimate D2E/DX2 ! ! D181 D(58,59,61,64) 59.1926 estimate D2E/DX2 ! ! D182 D(70,65,69,53) -141.756 estimate D2E/DX2 ! ! D183 D(70,65,69,68) 96.5867 estimate D2E/DX2 ! ! D184 D(70,65,69,73) -23.3239 estimate D2E/DX2 ! ! D185 D(75,65,69,53) 102.8943 estimate D2E/DX2 ! ! D186 D(75,65,69,68) -18.7629 estimate D2E/DX2 ! ! D187 D(75,65,69,73) -138.6735 estimate D2E/DX2 ! ! D188 D(82,65,69,53) -23.8055 estimate D2E/DX2 ! ! D189 D(82,65,69,68) -145.4628 estimate D2E/DX2 ! ! D190 D(82,65,69,73) 94.6267 estimate D2E/DX2 ! ! D191 D(69,65,75,66) -42.6451 estimate D2E/DX2 ! ! D192 D(70,65,75,66) -161.3485 estimate D2E/DX2 ! ! D193 D(82,65,75,66) 82.6036 estimate D2E/DX2 ! ! D194 D(69,65,82,83) 110.4215 estimate D2E/DX2 ! ! D195 D(69,65,82,84) -68.4367 estimate D2E/DX2 ! ! D196 D(70,65,82,83) -130.373 estimate D2E/DX2 ! ! D197 D(70,65,82,84) 50.7688 estimate D2E/DX2 ! ! D198 D(75,65,82,83) -16.5346 estimate D2E/DX2 ! ! D199 D(75,65,82,84) 164.6072 estimate D2E/DX2 ! ! D200 D(74,66,67,68) 109.2109 estimate D2E/DX2 ! ! D201 D(74,66,67,71) -11.8908 estimate D2E/DX2 ! ! D202 D(74,66,67,78) -132.9238 estimate D2E/DX2 ! ! D203 D(75,66,67,68) -16.3707 estimate D2E/DX2 ! ! D204 D(75,66,67,71) -137.4724 estimate D2E/DX2 ! ! D205 D(75,66,67,78) 101.4946 estimate D2E/DX2 ! ! D206 D(76,66,67,68) -129.8944 estimate D2E/DX2 ! ! D207 D(76,66,67,71) 109.004 estimate D2E/DX2 ! ! D208 D(76,66,67,78) -12.029 estimate D2E/DX2 ! ! D209 D(67,66,75,65) 62.518 estimate D2E/DX2 ! ! D210 D(74,66,75,65) -64.0755 estimate D2E/DX2 ! ! D211 D(76,66,75,65) -178.1932 estimate D2E/DX2 ! ! D212 D(67,66,76,77) 68.7519 estimate D2E/DX2 ! ! D213 D(74,66,76,77) -167.3371 estimate D2E/DX2 ! ! D214 D(75,66,76,77) -50.7358 estimate D2E/DX2 ! ! D215 D(66,67,68,69) -41.2842 estimate D2E/DX2 ! ! D216 D(66,67,68,72) 77.9561 estimate D2E/DX2 ! ! D217 D(66,67,68,80) -165.0735 estimate D2E/DX2 ! ! D218 D(71,67,68,69) 79.7378 estimate D2E/DX2 ! ! D219 D(71,67,68,72) -161.0219 estimate D2E/DX2 ! ! D220 D(71,67,68,80) -44.0515 estimate D2E/DX2 ! ! D221 D(78,67,68,69) -161.0248 estimate D2E/DX2 ! ! D222 D(78,67,68,72) -41.7845 estimate D2E/DX2 ! ! D223 D(78,67,68,80) 75.1859 estimate D2E/DX2 ! ! D224 D(66,67,78,79) 60.4424 estimate D2E/DX2 ! ! D225 D(68,67,78,79) -179.0615 estimate D2E/DX2 ! ! D226 D(71,67,78,79) -60.1794 estimate D2E/DX2 ! ! D227 D(67,68,69,53) -57.8598 estimate D2E/DX2 ! ! D228 D(67,68,69,65) 60.0618 estimate D2E/DX2 ! ! D229 D(67,68,69,73) -179.806 estimate D2E/DX2 ! ! D230 D(72,68,69,53) -177.7739 estimate D2E/DX2 ! ! D231 D(72,68,69,65) -59.8523 estimate D2E/DX2 ! ! D232 D(72,68,69,73) 60.28 estimate D2E/DX2 ! ! D233 D(80,68,69,53) 67.6706 estimate D2E/DX2 ! ! D234 D(80,68,69,65) -174.4078 estimate D2E/DX2 ! ! D235 D(80,68,69,73) -54.2756 estimate D2E/DX2 ! ! D236 D(67,68,80,81) 33.1424 estimate D2E/DX2 ! ! D237 D(69,68,80,81) -90.3948 estimate D2E/DX2 ! ! D238 D(72,68,80,81) 152.815 estimate D2E/DX2 ! ! D239 D(65,82,83,86) -178.9434 estimate D2E/DX2 ! ! D240 D(84,82,83,86) 0.0078 estimate D2E/DX2 ! ! D241 D(82,83,86,87) -58.4369 estimate D2E/DX2 ! ! D242 D(82,83,86,88) 62.9429 estimate D2E/DX2 ! ! D243 D(82,83,86,89) -177.8517 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 509 maximum allowed number of steps= 534. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:20:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.029367 -0.351201 -0.833165 2 6 0 5.327258 0.494200 0.629356 3 6 0 5.511301 1.862702 -0.056128 4 6 0 5.765145 1.654887 -1.560413 5 6 0 6.807037 0.604254 -1.752240 6 1 0 6.378643 2.395189 0.427052 7 1 0 4.806031 1.325875 -2.064727 8 1 0 7.363815 0.624535 -2.702556 9 1 0 5.271115 0.572554 1.754582 10 8 0 6.369594 -0.441918 0.382109 11 8 0 4.165444 -0.095443 0.071238 12 8 0 4.400341 2.687193 0.192085 13 1 0 3.633964 2.284654 -0.240901 14 8 0 6.098470 2.861282 -2.211836 15 1 0 6.872503 3.231789 -1.768930 16 6 0 8.023131 -1.434248 -1.039988 17 8 0 8.801824 -1.930315 -0.035538 18 8 0 8.255578 -1.956127 -2.131267 19 6 0 8.681036 -1.383897 1.274529 20 1 0 9.570371 -1.798584 1.813899 21 1 0 8.714237 -0.268653 1.246529 22 1 0 7.729924 -1.735209 1.744155 23 6 0 2.430608 -0.873487 1.600294 24 6 0 1.278746 -0.743255 -0.487551 25 6 0 1.774694 -2.189374 -0.655300 26 6 0 3.275203 -2.278379 -0.300897 27 6 0 3.669075 -1.239976 0.769888 28 1 0 1.987358 -1.827678 2.016867 29 1 0 1.623479 -2.485509 -1.730868 30 1 0 3.488772 -3.308129 0.106320 31 1 0 4.459108 -1.659482 1.452538 32 1 0 1.818150 -0.064984 -1.215380 33 8 0 1.434214 -0.213795 0.821840 34 8 0 -0.086086 -0.543997 -0.777827 35 8 0 1.078583 -3.056851 0.222305 36 1 0 0.542100 -3.645752 -0.326124 37 8 0 3.980018 -2.117356 -1.516221 38 1 0 4.821834 -1.679969 -1.321949 39 6 0 2.770111 0.040976 2.759642 40 8 0 1.893219 0.975600 3.183683 41 8 0 3.819237 -0.024679 3.407355 42 6 0 -2.140772 -0.011692 0.331531 43 6 0 -3.583426 -0.786814 -1.382239 44 6 0 -3.187399 -2.189640 -0.870550 45 6 0 -1.691220 -2.332967 -0.521124 46 6 0 -1.054378 -1.080221 0.124387 47 1 0 -2.906140 -0.410206 1.062588 48 1 0 -3.435724 -2.931796 -1.682427 49 1 0 -1.596804 -3.199740 0.198693 50 1 0 -0.581521 -1.345696 1.108016 51 1 0 -3.569811 -0.705612 -2.504455 52 8 0 -2.757916 0.266134 -0.924892 53 8 0 -4.844847 -0.472920 -0.812524 54 8 0 -3.889859 -2.517960 0.314502 55 1 0 -4.835388 -2.522259 0.096771 56 8 0 -0.973343 -2.746098 -1.666131 57 1 0 -0.856565 -1.974972 -2.239640 58 6 0 -1.610167 1.290668 0.872867 59 8 0 -2.154917 2.388700 0.277783 60 8 0 -0.817569 1.446842 1.803398 61 6 0 -1.681975 3.662748 0.728430 62 1 0 -2.240740 4.388591 0.087395 63 1 0 -1.923487 3.795057 1.810296 64 1 0 -0.579843 3.737153 0.568214 65 6 0 -7.180874 -0.087939 -1.060596 66 6 0 -6.751386 1.753099 0.413065 67 6 0 -5.593697 2.333577 -0.433569 68 6 0 -5.537105 1.671585 -1.817336 69 6 0 -5.787151 0.157814 -1.682579 70 1 0 -7.933136 -0.284089 -1.881939 71 1 0 -4.615908 2.169097 0.104441 72 1 0 -6.337175 2.110435 -2.481617 73 1 0 -5.739940 -0.317213 -2.701078 74 1 0 -6.387978 1.110527 1.261496 75 8 0 -7.695235 1.043793 -0.393457 76 8 0 -7.541990 2.766399 0.964121 77 1 0 -8.019146 3.199144 0.239338 78 8 0 -5.803553 3.718375 -0.651424 79 1 0 -5.823932 4.136091 0.220982 80 8 0 -4.327875 1.907564 -2.498111 81 1 0 -3.612009 1.962281 -1.845954 82 6 0 -7.140443 -1.318134 -0.174451 83 8 0 -7.255130 -1.066292 1.157287 84 8 0 -6.996679 -2.485876 -0.548576 85 1 0 1.108970 1.008179 2.605617 86 6 0 -7.198508 -2.197319 2.032739 87 1 0 -8.007561 -2.921607 1.774644 88 1 0 -6.197851 -2.687179 1.945639 89 1 0 -7.352729 -1.751011 3.045789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1311282 0.0242827 0.0230574 Leave Link 202 at Thu Mar 27 10:20:36 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7880.0664739287 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 10:20:36 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.58D-04 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 732 732 732 732 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:20:39 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:20:39 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.78171411280 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Mar 27 10:20:42 2014, MaxMem= 1048576000 cpu: 29.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2855.87152044475 DIIS: error= 1.76D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.87152044475 IErMin= 1 ErrMin= 1.76D-02 ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D+00 BMatP= 1.36D+00 IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.175 Goal= None Shift= 0.000 GapD= 0.175 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.06D-03 MaxDP=2.48D-01 OVMax= 3.06D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.53D-03 CP: 9.95D-01 E= -2856.10135058316 Delta-E= -0.229830138413 Rises=F Damp=T DIIS: error= 9.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.10135058316 IErMin= 2 ErrMin= 9.73D-03 ErrMax= 9.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-01 BMatP= 1.36D+00 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.73D-02 Coeff-Com: 0.234D+00 0.766D+00 Coeff-En: 0.384D+00 0.616D+00 Coeff: 0.248D+00 0.752D+00 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=9.61D-04 MaxDP=7.98D-02 DE=-2.30D-01 OVMax= 1.79D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 8.14D-04 CP: 9.89D-01 6.69D-01 E= -2856.75884089103 Delta-E= -0.657490307865 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.75884089103 IErMin= 2 ErrMin= 9.73D-03 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 2.34D-01 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: 0.776D-01 0.455D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.689D-01 0.404D+00 0.527D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.33D-04 MaxDP=6.77D-02 DE=-6.57D-01 OVMax= 1.09D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.46D-04 CP: 9.93D-01 7.82D-01 3.87D-01 E= -2856.86301552617 Delta-E= -0.104174635142 Rises=F Damp=F DIIS: error= 6.34D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.86301552617 IErMin= 4 ErrMin= 6.34D-03 ErrMax= 6.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-02 BMatP= 1.68D-01 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.34D-02 Coeff-Com: 0.123D-01 0.122D+00 0.353D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.246D+00 0.754D+00 Coeff: 0.115D-01 0.114D+00 0.346D+00 0.528D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=3.20D-02 DE=-1.04D-01 OVMax= 4.31D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.22D-04 CP: 9.93D-01 7.46D-01 5.44D-01 5.04D-01 E= -2856.89705731067 Delta-E= -0.034041784500 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.89705731067 IErMin= 5 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-03 BMatP= 4.81D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.174D-02 0.211D-01 0.146D+00 0.310D+00 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.154D-01 0.985D+00 Coeff: 0.171D-02 0.208D-01 0.143D+00 0.305D+00 0.529D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.61D-05 MaxDP=7.88D-03 DE=-3.40D-02 OVMax= 1.63D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.55D-05 CP: 9.92D-01 7.48D-01 5.54D-01 5.85D-01 5.05D-01 E= -2856.89959483296 Delta-E= -0.002537522290 Rises=F Damp=F DIIS: error= 5.14D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.89959483296 IErMin= 6 ErrMin= 5.14D-04 ErrMax= 5.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 3.32D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 Coeff-Com: 0.792D-04 0.747D-03 0.493D-01 0.123D+00 0.300D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.788D-04 0.743D-03 0.491D-01 0.123D+00 0.298D+00 0.529D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=2.35D-03 DE=-2.54D-03 OVMax= 4.34D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.37D-05 CP: 9.92D-01 7.47D-01 5.54D-01 5.89D-01 5.63D-01 CP: 5.65D-01 E= -2856.89976378882 Delta-E= -0.000168955854 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.89976378882 IErMin= 7 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-05 BMatP= 2.69D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.955D-04-0.184D-02 0.177D-01 0.489D-01 0.148D+00 0.358D+00 Coeff-Com: 0.430D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.143D+00 Coeff-En: 0.857D+00 Coeff: -0.953D-04-0.183D-02 0.177D-01 0.488D-01 0.147D+00 0.357D+00 Coeff: 0.431D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.52D-06 MaxDP=1.06D-03 DE=-1.69D-04 OVMax= 1.49D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 4.13D-06 CP: 9.92D-01 7.47D-01 5.53D-01 5.90D-01 5.69D-01 CP: 6.14D-01 4.78D-01 E= -2856.89980607778 Delta-E= -0.000042288959 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.89980607778 IErMin= 8 ErrMin= 5.68D-05 ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 5.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-05-0.114D-02 0.496D-02 0.139D-01 0.528D-01 0.143D+00 Coeff-Com: 0.238D+00 0.548D+00 Coeff: 0.156D-05-0.114D-02 0.496D-02 0.139D-01 0.528D-01 0.143D+00 Coeff: 0.238D+00 0.548D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.62D-04 DE=-4.23D-05 OVMax= 2.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.89986431281 Delta-E= -0.000058235039 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89986431281 IErMin= 1 ErrMin= 8.08D-05 ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-06 BMatP= 7.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.62D-04 DE=-5.82D-05 OVMax= 2.72D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -2856.89987026303 Delta-E= -0.000005950214 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.89987026303 IErMin= 2 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 7.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D+00 0.835D+00 Coeff: 0.165D+00 0.835D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=2.57D-04 DE=-5.95D-06 OVMax= 4.09D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 1.01D+00 E= -2856.89986892710 Delta-E= 0.000001335931 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.89987026303 IErMin= 2 ErrMin= 2.24D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.617D+00 0.387D+00 Coeff: -0.318D-02 0.617D+00 0.387D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.95D-04 DE= 1.34D-06 OVMax= 2.81D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.98D-07 CP: 1.00D+00 1.01D+00 3.87D-01 E= -2856.89987110856 Delta-E= -0.000002181463 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.89987110856 IErMin= 4 ErrMin= 3.40D-06 ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-02 0.369D+00 0.241D+00 0.395D+00 Coeff: -0.533D-02 0.369D+00 0.241D+00 0.395D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=2.79D-05 DE=-2.18D-06 OVMax= 2.72D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.01D+00 3.99D-01 5.55D-01 E= -2856.89987114016 Delta-E= -0.000000031599 Rises=F Damp=F DIIS: error= 6.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.89987114016 IErMin= 5 ErrMin= 6.80D-07 ErrMax= 6.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-10 BMatP= 4.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.139D+00 0.907D-01 0.193D+00 0.580D+00 Coeff: -0.227D-02 0.139D+00 0.907D-01 0.193D+00 0.580D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=3.31D-06 DE=-3.16D-08 OVMax= 4.96D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 1.01D+00 3.98D-01 5.61D-01 8.20D-01 E= -2856.89987114085 Delta-E= -0.000000000688 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.89987114085 IErMin= 6 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 9.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-03 0.258D-01 0.167D-01 0.515D-01 0.312D+00 0.594D+00 Coeff: -0.519D-03 0.258D-01 0.167D-01 0.515D-01 0.312D+00 0.594D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.56D-06 DE=-6.88D-10 OVMax= 5.06D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.01D+00 3.97D-01 5.72D-01 8.65D-01 CP: 7.43D-01 E= -2856.89987114093 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.89987114093 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04-0.249D-02-0.178D-02 0.655D-02 0.122D+00 0.388D+00 Coeff-Com: 0.488D+00 Coeff: -0.238D-04-0.249D-02-0.178D-02 0.655D-02 0.122D+00 0.388D+00 Coeff: 0.488D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.39D-09 MaxDP=7.97D-07 DE=-8.73D-11 OVMax= 2.31D-06 SCF Done: E(RB3LYP) = -2856.89987114 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0089 KE= 2.831807217938D+03 PE=-2.245150960711D+04 EE= 8.882736044097D+03 Leave Link 502 at Thu Mar 27 10:24:21 2014, MaxMem= 1048576000 cpu: 1745.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21976 -19.21211 -19.21056 -19.19549 -19.19549 Alpha occ. eigenvalues -- -19.19194 -19.19011 -19.18804 -19.18793 -19.18453 Alpha occ. eigenvalues -- -19.17665 -19.17600 -19.17003 -19.16814 -19.16463 Alpha occ. eigenvalues -- -19.16315 -19.16306 -19.16268 -19.15876 -19.15658 Alpha occ. eigenvalues -- -19.15650 -19.14711 -19.13780 -19.13581 -10.34962 Alpha occ. eigenvalues -- -10.33950 -10.32914 -10.32808 -10.31739 -10.31655 Alpha occ. eigenvalues -- -10.31400 -10.29722 -10.28407 -10.28388 -10.28120 Alpha occ. eigenvalues -- -10.28056 -10.27553 -10.27177 -10.27064 -10.26851 Alpha occ. eigenvalues -- -10.26664 -10.26571 -10.26515 -10.26445 -10.26157 Alpha occ. eigenvalues -- -10.26103 -10.25923 -10.25484 -10.25065 -10.24937 Alpha occ. eigenvalues -- -10.21691 -1.12990 -1.12717 -1.12156 -1.11341 Alpha occ. eigenvalues -- -1.10865 -1.09930 -1.09563 -1.09169 -1.06510 Alpha occ. eigenvalues -- -1.05872 -1.05310 -1.04912 -1.04642 -1.04125 Alpha occ. eigenvalues -- -1.03750 -1.03455 -1.03367 -1.03082 -1.02665 Alpha occ. eigenvalues -- -1.02397 -1.02175 -1.01224 -1.00877 -1.00662 Alpha occ. eigenvalues -- -0.82770 -0.82229 -0.82072 -0.81004 -0.78523 Alpha occ. eigenvalues -- -0.78202 -0.77867 -0.77649 -0.74303 -0.73712 Alpha occ. eigenvalues -- -0.72181 -0.70098 -0.69264 -0.69005 -0.68189 Alpha occ. eigenvalues -- -0.67876 -0.67222 -0.66102 -0.64677 -0.61998 Alpha occ. eigenvalues -- -0.61878 -0.60762 -0.60317 -0.59863 -0.59163 Alpha occ. eigenvalues -- -0.58493 -0.57110 -0.56840 -0.56232 -0.55962 Alpha occ. eigenvalues -- -0.55504 -0.55318 -0.54806 -0.54735 -0.54583 Alpha occ. eigenvalues -- -0.54410 -0.53528 -0.53064 -0.52669 -0.52225 Alpha occ. eigenvalues -- -0.51497 -0.51478 -0.51123 -0.50596 -0.50153 Alpha occ. eigenvalues -- -0.49872 -0.49533 -0.49354 -0.48864 -0.48694 Alpha occ. eigenvalues -- -0.48491 -0.48256 -0.48143 -0.47695 -0.47130 Alpha occ. eigenvalues -- -0.46974 -0.46499 -0.46403 -0.46007 -0.45883 Alpha occ. eigenvalues -- -0.45150 -0.44600 -0.44297 -0.44030 -0.43895 Alpha occ. eigenvalues -- -0.43319 -0.42981 -0.42633 -0.42557 -0.42246 Alpha occ. eigenvalues -- -0.41876 -0.41620 -0.41362 -0.41318 -0.40863 Alpha occ. eigenvalues -- -0.40147 -0.39691 -0.39659 -0.39306 -0.38749 Alpha occ. eigenvalues -- -0.38213 -0.38069 -0.37417 -0.37256 -0.37215 Alpha occ. eigenvalues -- -0.37034 -0.36855 -0.36769 -0.36190 -0.36024 Alpha occ. eigenvalues -- -0.35821 -0.35283 -0.34921 -0.34760 -0.34161 Alpha occ. eigenvalues -- -0.34072 -0.33874 -0.33206 -0.32573 -0.32137 Alpha occ. eigenvalues -- -0.31830 -0.31321 -0.31235 -0.30884 -0.30584 Alpha occ. eigenvalues -- -0.30340 -0.30276 -0.29946 -0.29781 -0.29444 Alpha occ. eigenvalues -- -0.29418 -0.28945 -0.28827 -0.28457 -0.28250 Alpha occ. eigenvalues -- -0.27758 -0.27364 -0.27085 -0.26407 -0.25949 Alpha occ. eigenvalues -- -0.25332 Alpha virt. eigenvalues -- -0.05600 -0.02948 -0.02192 -0.01290 0.02284 Alpha virt. eigenvalues -- 0.03091 0.04519 0.04673 0.05305 0.05706 Alpha virt. eigenvalues -- 0.06397 0.06784 0.07214 0.07650 0.07775 Alpha virt. eigenvalues -- 0.08172 0.08246 0.08722 0.09306 0.09428 Alpha virt. eigenvalues -- 0.10179 0.10304 0.10647 0.10918 0.11188 Alpha virt. eigenvalues -- 0.11545 0.11986 0.12210 0.12390 0.12517 Alpha virt. eigenvalues -- 0.12745 0.13179 0.13227 0.13463 0.13489 Alpha virt. eigenvalues -- 0.13840 0.14021 0.14277 0.14359 0.14561 Alpha virt. eigenvalues -- 0.14741 0.14780 0.14986 0.15090 0.15566 Alpha virt. eigenvalues -- 0.15586 0.15697 0.16050 0.16224 0.16664 Alpha virt. eigenvalues -- 0.17222 0.17974 0.18435 0.18742 0.18872 Alpha virt. eigenvalues -- 0.19131 0.19270 0.19399 0.19927 0.20060 Alpha virt. eigenvalues -- 0.20429 0.21078 0.21300 0.21326 0.21423 Alpha virt. eigenvalues -- 0.22608 0.22931 0.23261 0.23879 0.24245 Alpha virt. eigenvalues -- 0.24593 0.25244 0.25646 0.26750 0.27166 Alpha virt. eigenvalues -- 0.27659 0.27895 0.28762 0.29458 0.30154 Alpha virt. eigenvalues -- 0.30595 0.31128 0.31457 0.32246 0.32569 Alpha virt. eigenvalues -- 0.32754 0.32930 0.33396 0.34402 0.35801 Alpha virt. eigenvalues -- 0.37079 0.37477 0.38181 0.38345 0.38890 Alpha virt. eigenvalues -- 0.40832 0.41452 0.48184 0.48394 0.48668 Alpha virt. eigenvalues -- 0.49425 0.49573 0.49748 0.49974 0.50355 Alpha virt. eigenvalues -- 0.51089 0.51201 0.51728 0.52190 0.52351 Alpha virt. eigenvalues -- 0.52815 0.53201 0.53395 0.53976 0.54015 Alpha virt. eigenvalues -- 0.54119 0.54858 0.55273 0.55486 0.55757 Alpha virt. eigenvalues -- 0.56174 0.56417 0.56757 0.56948 0.57318 Alpha virt. eigenvalues -- 0.57992 0.58229 0.58331 0.58379 0.58639 Alpha virt. eigenvalues -- 0.59316 0.59576 0.60002 0.60118 0.60471 Alpha virt. eigenvalues -- 0.60495 0.60977 0.61574 0.61751 0.61851 Alpha virt. eigenvalues -- 0.62408 0.63156 0.63681 0.64011 0.64462 Alpha virt. eigenvalues -- 0.64574 0.65382 0.65928 0.66235 0.66572 Alpha virt. eigenvalues -- 0.67354 0.67486 0.67685 0.69017 0.69114 Alpha virt. eigenvalues -- 0.69367 0.69697 0.69884 0.70333 0.71028 Alpha virt. eigenvalues -- 0.71158 0.72158 0.73199 0.73245 0.73333 Alpha virt. eigenvalues -- 0.73663 0.73941 0.74488 0.75645 0.76066 Alpha virt. eigenvalues -- 0.76431 0.76983 0.77277 0.77584 0.77936 Alpha virt. eigenvalues -- 0.78574 0.78912 0.79350 0.79460 0.79671 Alpha virt. eigenvalues -- 0.80005 0.80304 0.80513 0.81131 0.81184 Alpha virt. eigenvalues -- 0.81522 0.81752 0.82127 0.82432 0.82610 Alpha virt. eigenvalues -- 0.82958 0.83155 0.83290 0.83380 0.83848 Alpha virt. eigenvalues -- 0.84117 0.84603 0.84840 0.84987 0.85523 Alpha virt. eigenvalues -- 0.85958 0.86011 0.86516 0.86926 0.87274 Alpha virt. eigenvalues -- 0.87450 0.87616 0.88199 0.88433 0.88490 Alpha virt. eigenvalues -- 0.88795 0.89633 0.89730 0.90319 0.90813 Alpha virt. eigenvalues -- 0.91176 0.91622 0.92024 0.92215 0.92584 Alpha virt. eigenvalues -- 0.93411 0.93567 0.93700 0.94729 0.94886 Alpha virt. eigenvalues -- 0.95547 0.96014 0.96174 0.96838 0.97394 Alpha virt. eigenvalues -- 0.98127 0.98731 0.99515 0.99850 1.00024 Alpha virt. eigenvalues -- 1.00842 1.01774 1.02118 1.02319 1.02530 Alpha virt. eigenvalues -- 1.02986 1.03722 1.04134 1.04863 1.04991 Alpha virt. eigenvalues -- 1.05245 1.05511 1.06061 1.07056 1.07306 Alpha virt. eigenvalues -- 1.08039 1.08278 1.08496 1.09022 1.09531 Alpha virt. eigenvalues -- 1.09761 1.09921 1.10390 1.11413 1.11662 Alpha virt. eigenvalues -- 1.11902 1.12560 1.13161 1.13552 1.13812 Alpha virt. eigenvalues -- 1.14078 1.14419 1.15016 1.15245 1.16249 Alpha virt. eigenvalues -- 1.16998 1.17878 1.18276 1.19003 1.19623 Alpha virt. eigenvalues -- 1.20271 1.20495 1.21190 1.21832 1.22571 Alpha virt. eigenvalues -- 1.23218 1.23826 1.24273 1.24757 1.25265 Alpha virt. eigenvalues -- 1.25717 1.26225 1.26401 1.27403 1.29362 Alpha virt. eigenvalues -- 1.29875 1.30806 1.31650 1.32160 1.33536 Alpha virt. eigenvalues -- 1.34593 1.34766 1.35194 1.35657 1.36028 Alpha virt. eigenvalues -- 1.36426 1.36608 1.37070 1.38266 1.38384 Alpha virt. eigenvalues -- 1.38682 1.39525 1.40400 1.41210 1.41909 Alpha virt. eigenvalues -- 1.42563 1.42930 1.43481 1.43871 1.44818 Alpha virt. eigenvalues -- 1.45532 1.46406 1.47435 1.47651 1.48185 Alpha virt. eigenvalues -- 1.48960 1.49124 1.49728 1.50177 1.50924 Alpha virt. eigenvalues -- 1.51627 1.52596 1.53149 1.54124 1.54519 Alpha virt. eigenvalues -- 1.54831 1.56159 1.56403 1.57329 1.58299 Alpha virt. eigenvalues -- 1.58622 1.59290 1.59633 1.59704 1.60385 Alpha virt. eigenvalues -- 1.61102 1.61417 1.62133 1.62375 1.63104 Alpha virt. eigenvalues -- 1.63789 1.64390 1.65112 1.65319 1.65590 Alpha virt. eigenvalues -- 1.66059 1.66638 1.67147 1.67379 1.67625 Alpha virt. eigenvalues -- 1.67743 1.68847 1.69315 1.69728 1.70455 Alpha virt. eigenvalues -- 1.71185 1.71455 1.71759 1.72028 1.73001 Alpha virt. eigenvalues -- 1.73169 1.73702 1.74223 1.74275 1.74600 Alpha virt. eigenvalues -- 1.75204 1.75730 1.76361 1.77020 1.77534 Alpha virt. eigenvalues -- 1.77901 1.78055 1.78457 1.78514 1.79009 Alpha virt. eigenvalues -- 1.79184 1.79739 1.80004 1.80556 1.81006 Alpha virt. eigenvalues -- 1.81273 1.81529 1.81961 1.82515 1.82793 Alpha virt. eigenvalues -- 1.83117 1.83469 1.84032 1.84460 1.84801 Alpha virt. eigenvalues -- 1.85376 1.85679 1.85965 1.86273 1.86765 Alpha virt. eigenvalues -- 1.87122 1.87786 1.88595 1.89359 1.89636 Alpha virt. eigenvalues -- 1.90035 1.90565 1.90886 1.91258 1.92154 Alpha virt. eigenvalues -- 1.92756 1.93062 1.93772 1.93888 1.94203 Alpha virt. eigenvalues -- 1.94707 1.95682 1.96083 1.96475 1.97006 Alpha virt. eigenvalues -- 1.97394 1.97998 1.98620 1.99321 1.99518 Alpha virt. eigenvalues -- 2.00126 2.00358 2.00555 2.01387 2.01883 Alpha virt. eigenvalues -- 2.02253 2.02792 2.03466 2.03771 2.03988 Alpha virt. eigenvalues -- 2.04818 2.04946 2.05195 2.05683 2.06028 Alpha virt. eigenvalues -- 2.06188 2.07069 2.08048 2.08220 2.08740 Alpha virt. eigenvalues -- 2.09108 2.09428 2.09772 2.09923 2.10234 Alpha virt. eigenvalues -- 2.11081 2.11308 2.12010 2.12170 2.12637 Alpha virt. eigenvalues -- 2.13709 2.14032 2.14619 2.15528 2.15966 Alpha virt. eigenvalues -- 2.16213 2.16603 2.16706 2.17550 2.18060 Alpha virt. eigenvalues -- 2.18981 2.20052 2.20686 2.21381 2.21926 Alpha virt. eigenvalues -- 2.22198 2.23213 2.24041 2.24774 2.24885 Alpha virt. eigenvalues -- 2.25123 2.25925 2.26251 2.26762 2.27289 Alpha virt. eigenvalues -- 2.27678 2.28221 2.28547 2.29351 2.29821 Alpha virt. eigenvalues -- 2.30983 2.31642 2.32598 2.33752 2.34006 Alpha virt. eigenvalues -- 2.34272 2.34538 2.35871 2.36123 2.36581 Alpha virt. eigenvalues -- 2.37838 2.39317 2.39670 2.40560 2.41137 Alpha virt. eigenvalues -- 2.42226 2.42702 2.43218 2.43596 2.44229 Alpha virt. eigenvalues -- 2.45664 2.46236 2.46951 2.47722 2.48480 Alpha virt. eigenvalues -- 2.48921 2.50219 2.50333 2.51133 2.51526 Alpha virt. eigenvalues -- 2.52374 2.53400 2.53549 2.54027 2.54670 Alpha virt. eigenvalues -- 2.54807 2.56067 2.56410 2.56871 2.57503 Alpha virt. eigenvalues -- 2.58071 2.58660 2.60305 2.60654 2.61768 Alpha virt. eigenvalues -- 2.62274 2.62557 2.62949 2.63725 2.64629 Alpha virt. eigenvalues -- 2.65164 2.65665 2.66874 2.67786 2.68741 Alpha virt. eigenvalues -- 2.69542 2.69694 2.70330 2.70793 2.71604 Alpha virt. eigenvalues -- 2.72181 2.72777 2.73356 2.74844 2.75489 Alpha virt. eigenvalues -- 2.77260 2.77687 2.79387 2.80161 2.81054 Alpha virt. eigenvalues -- 2.81494 2.81771 2.82750 2.83135 2.85870 Alpha virt. eigenvalues -- 2.86250 2.87086 2.87737 2.87839 2.88708 Alpha virt. eigenvalues -- 2.91168 2.91331 2.91810 2.92533 2.92928 Alpha virt. eigenvalues -- 2.93493 2.93967 2.95761 2.96297 2.97062 Alpha virt. eigenvalues -- 2.98223 2.99287 2.99795 3.01043 3.01942 Alpha virt. eigenvalues -- 3.02360 3.04711 3.05442 3.06085 3.06932 Alpha virt. eigenvalues -- 3.07561 3.08700 3.12604 3.12772 3.13874 Alpha virt. eigenvalues -- 3.15234 3.16137 3.18735 3.24947 3.73262 Alpha virt. eigenvalues -- 3.81400 3.82816 3.84278 3.87507 3.89939 Alpha virt. eigenvalues -- 3.91287 3.93397 3.95610 3.96295 3.96779 Alpha virt. eigenvalues -- 4.01488 4.02535 4.05014 4.08262 4.10654 Alpha virt. eigenvalues -- 4.15685 4.16787 4.17342 4.19021 4.20628 Alpha virt. eigenvalues -- 4.22445 4.23970 4.26426 4.27032 4.28203 Alpha virt. eigenvalues -- 4.28673 4.29720 4.30640 4.32238 4.34623 Alpha virt. eigenvalues -- 4.35945 4.36504 4.40105 4.40760 4.43479 Alpha virt. eigenvalues -- 4.44915 4.48762 4.52538 4.53560 4.57671 Alpha virt. eigenvalues -- 4.60470 4.62153 4.64032 4.67689 4.71044 Alpha virt. eigenvalues -- 4.74981 4.77691 4.83904 4.87249 4.96308 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.280802 2 C 0.289147 3 C 0.074499 4 C 0.097349 5 C -0.213027 6 H 0.147595 7 H 0.167974 8 H 0.190917 9 H 0.208280 10 O -0.526433 11 O -0.519978 12 O -0.608432 13 H 0.402330 14 O -0.610555 15 H 0.390839 16 C 0.538146 17 O -0.419174 18 O -0.445257 19 C -0.211862 20 H 0.166602 21 H 0.149293 22 H 0.172800 23 C 0.049451 24 C 0.368300 25 C 0.042240 26 C 0.164373 27 C 0.026709 28 H 0.198641 29 H 0.167039 30 H 0.143911 31 H 0.183507 32 H 0.151805 33 O -0.528915 34 O -0.522117 35 O -0.647066 36 H 0.432032 37 O -0.642910 38 H 0.417638 39 C 0.584861 40 O -0.575527 41 O -0.478585 42 C 0.004826 43 C 0.344887 44 C 0.052847 45 C 0.096711 46 C 0.122300 47 H 0.203787 48 H 0.150087 49 H 0.163638 50 H 0.181628 51 H 0.162037 52 O -0.503552 53 O -0.523944 54 O -0.656437 55 H 0.436402 56 O -0.636603 57 H 0.409758 58 C 0.650609 59 O -0.440913 60 O -0.502736 61 C -0.218961 62 H 0.176980 63 H 0.174199 64 H 0.178147 65 C 0.010810 66 C 0.334341 67 C 0.054688 68 C 0.151449 69 C 0.081194 70 H 0.186822 71 H 0.141875 72 H 0.151364 73 H 0.154067 74 H 0.157232 75 O -0.499081 76 O -0.621414 77 H 0.402294 78 O -0.633763 79 H 0.397678 80 O -0.651127 81 H 0.430740 82 C 0.653359 83 O -0.434699 84 O -0.512455 85 H 0.460932 86 C -0.219853 87 H 0.176585 88 H 0.172461 89 H 0.171561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280802 2 C 0.497427 3 C 0.222094 4 C 0.265323 5 C -0.022110 10 O -0.526433 11 O -0.519978 12 O -0.206102 14 O -0.219716 16 C 0.538146 17 O -0.419174 18 O -0.445257 19 C 0.276834 23 C 0.248092 24 C 0.520105 25 C 0.209279 26 C 0.308283 27 C 0.210216 33 O -0.528915 34 O -0.522117 35 O -0.215033 37 O -0.225272 39 C 0.584861 40 O -0.114595 41 O -0.478585 42 C 0.208613 43 C 0.506924 44 C 0.202935 45 C 0.260349 46 C 0.303928 52 O -0.503552 53 O -0.523944 54 O -0.220035 56 O -0.226845 58 C 0.650609 59 O -0.440913 60 O -0.502736 61 C 0.310365 65 C 0.197632 66 C 0.491573 67 C 0.196563 68 C 0.302813 69 C 0.235261 75 O -0.499081 76 O -0.219121 78 O -0.236085 80 O -0.220387 82 C 0.653359 83 O -0.434699 84 O -0.512455 86 C 0.300754 Electronic spatial extent (au): = 44688.8041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2209 Y= 0.8867 Z= 1.1864 Tot= 4.4732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -301.1209 YY= -296.0615 ZZ= -313.5264 XY= 21.3795 XZ= 12.6914 YZ= -7.4903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4487 YY= 7.5081 ZZ= -9.9568 XY= 21.3795 XZ= 12.6914 YZ= -7.4903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.8260 YYY= 133.3302 ZZZ= 33.5975 XYY= -37.4965 XXY= 232.1306 XXZ= 209.4834 XZZ= -114.5641 YZZ= -17.7462 YYZ= 90.7677 XYZ= -70.5304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46449.3400 YYYY= -6026.0163 ZZZZ= -3801.4532 XXXY= 3289.8381 XXXZ= 1826.6596 YYYX= 896.1216 YYYZ= 28.5925 ZZZX= -241.4419 ZZZY= -58.9524 XXYY= -9033.6848 XXZZ= -8568.9871 YYZZ= -1752.7132 XXYZ= -826.0468 YYXZ= -70.3329 ZZXY= 557.9198 N-N= 7.880066473929D+03 E-N=-2.245150966871D+04 KE= 2.831807217938D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 10:24:22 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 10:24:23 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 10:24:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 10:25:20 2014, MaxMem= 1048576000 cpu: 456.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.66062460D+00 3.48862672D-01 4.66776161D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001837412 0.003962583 0.004063797 2 6 -0.004397804 -0.004588770 0.015910440 3 6 0.002850045 0.001677250 0.005860674 4 6 -0.011977527 0.001160960 -0.003827503 5 6 0.006522536 -0.008103958 -0.009031619 6 1 -0.010621888 -0.010926751 -0.009828855 7 1 0.014993555 0.004376208 0.010819874 8 1 -0.004450156 -0.004728391 0.010579417 9 1 -0.001359709 -0.000393657 -0.023372720 10 8 0.013454189 0.006919334 -0.006120751 11 8 -0.005078800 0.013366678 0.010611908 12 8 0.000498941 0.004303473 0.004284034 13 1 -0.002453614 -0.002771916 -0.000116418 14 8 -0.003371016 0.003059501 -0.005541563 15 1 0.004478082 0.002452104 0.001694604 16 6 0.036276263 -0.041551434 -0.031775667 17 8 -0.018078997 0.014896120 0.000138928 18 8 -0.019003488 0.024744805 0.014741498 19 6 0.007425419 -0.003532972 0.019586648 20 1 -0.014498745 0.009492812 -0.004416611 21 1 0.000930539 -0.014534355 0.004647690 22 1 0.016792689 0.006962406 -0.002260539 23 6 -0.008407605 -0.009937976 0.008582089 24 6 -0.006622711 0.020650682 -0.011895469 25 6 0.002811419 -0.003200844 -0.008878315 26 6 0.005857063 -0.020083013 -0.008383437 27 6 0.010713500 -0.006610391 0.011363283 28 1 0.010122345 0.014086146 -0.004090187 29 1 0.005071835 0.005743762 0.019073935 30 1 -0.009128185 0.015027867 -0.003119966 31 1 -0.013549759 0.008661216 -0.011469289 32 1 -0.008839985 -0.015403854 0.011254982 33 8 0.016803567 -0.009004117 -0.000338063 34 8 -0.002436908 0.005100423 -0.007574773 35 8 -0.002755086 -0.005048978 0.004089970 36 1 -0.002848157 0.001089722 -0.001975981 37 8 0.001384929 0.001534588 -0.000087577 38 1 0.000979472 0.000806498 -0.002050793 39 6 0.027859550 0.023911289 0.047893199 40 8 -0.003109195 -0.012828304 -0.016381363 41 8 -0.017570902 -0.013349912 -0.025442665 42 6 -0.009325966 -0.006080874 0.003677362 43 6 -0.004354254 0.019764500 0.000548739 44 6 -0.006353968 -0.016257428 -0.004882698 45 6 -0.002907783 -0.026066381 0.005917267 46 6 0.008865402 0.000283434 0.021164122 47 1 0.012564951 0.006714164 -0.010371058 48 1 0.006359286 0.010702754 0.011732408 49 1 -0.007296791 0.017825605 -0.013496743 50 1 -0.008881132 0.006919268 -0.018484671 51 1 -0.004439777 -0.002167618 0.019814107 52 8 0.021062952 -0.008626684 -0.002731600 53 8 -0.007922488 -0.009653627 -0.019438048 54 8 0.002288244 -0.002450281 0.003605360 55 1 -0.003012441 0.000737164 -0.001382777 56 8 -0.000240081 -0.009165761 -0.006802965 57 1 0.003790388 0.003972049 0.000750855 58 6 0.017749340 0.038860270 0.024566696 59 8 -0.000434223 -0.020820732 -0.004303666 60 8 -0.014215130 -0.018327846 -0.018090474 61 6 0.000647179 0.011356818 0.001614029 62 1 0.010466354 -0.008432874 0.011980641 63 1 0.004764456 0.000654896 -0.014350544 64 1 -0.014831137 0.001093142 0.003337804 65 6 -0.021888578 0.000400779 -0.016489986 66 6 -0.017926747 -0.000546718 0.015450824 67 6 0.011468129 0.002628662 0.001222923 68 6 -0.006079961 0.001664546 -0.010039125 69 6 -0.004685866 -0.006191738 -0.014908825 70 1 0.015463202 0.000009854 0.014498231 71 1 -0.015724403 0.000481535 -0.009079534 72 1 0.009699532 -0.007725248 0.015451444 73 1 0.000183133 0.006768498 0.015623423 74 1 -0.006523541 0.011589888 -0.014465099 75 8 0.008428220 -0.007450811 -0.002985015 76 8 0.008479452 0.000967805 0.018655981 77 1 0.003216895 -0.000408830 -0.004596630 78 8 0.004708081 0.002853391 -0.006256875 79 1 -0.002263320 0.001140181 0.002660081 80 8 0.002291168 0.005339000 -0.005193364 81 1 0.002376992 -0.003477892 0.001637856 82 6 0.000698967 -0.046704369 0.025161715 83 8 -0.002459723 0.015008015 -0.018216001 84 8 -0.000259812 0.028473119 -0.008168679 85 1 -0.007504653 0.000506106 -0.004304751 86 6 0.000152150 -0.005463269 0.007612732 87 1 0.011917984 0.008119288 0.005014740 88 1 -0.014577691 0.004485319 0.004284784 89 1 0.003038724 -0.010687902 -0.014161842 ------------------------------------------------------------------- Cartesian Forces: Max 0.047893199 RMS 0.012106566 Leave Link 716 at Thu Mar 27 10:25:20 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.039117893 RMS 0.007422075 Search for a local minimum. Step number 1 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .74221D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.00305 0.00336 0.00471 0.00490 Eigenvalues --- 0.00546 0.00566 0.00567 0.00675 0.00732 Eigenvalues --- 0.00914 0.00959 0.00960 0.00973 0.01013 Eigenvalues --- 0.01030 0.01272 0.01277 0.01297 0.01305 Eigenvalues --- 0.01320 0.01322 0.01366 0.01367 0.01382 Eigenvalues --- 0.01437 0.01461 0.01462 0.01470 0.01478 Eigenvalues --- 0.01505 0.01517 0.01547 0.01566 0.01584 Eigenvalues --- 0.01591 0.01618 0.01713 0.01817 0.02164 Eigenvalues --- 0.02187 0.02218 0.02286 0.02354 0.02886 Eigenvalues --- 0.02990 0.03080 0.03324 0.03411 0.03493 Eigenvalues --- 0.03934 0.04036 0.04272 0.04452 0.04491 Eigenvalues --- 0.04531 0.04644 0.04709 0.04758 0.04795 Eigenvalues --- 0.04796 0.04805 0.04837 0.04875 0.04957 Eigenvalues --- 0.05003 0.05086 0.05089 0.05284 0.05379 Eigenvalues --- 0.05428 0.05461 0.05799 0.05925 0.05994 Eigenvalues --- 0.06201 0.06327 0.06328 0.06368 0.06693 Eigenvalues --- 0.06757 0.06803 0.06827 0.06914 0.07001 Eigenvalues --- 0.07003 0.07133 0.07159 0.07249 0.07601 Eigenvalues --- 0.07784 0.07925 0.08225 0.08567 0.09793 Eigenvalues --- 0.09799 0.09908 0.09970 0.10237 0.10326 Eigenvalues --- 0.10338 0.10909 0.10912 0.10924 0.10983 Eigenvalues --- 0.11042 0.11202 0.11925 0.12273 0.13515 Eigenvalues --- 0.13526 0.15093 0.15474 0.15745 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16334 0.16835 0.17115 0.17628 0.17824 Eigenvalues --- 0.17908 0.18654 0.18945 0.19002 0.19281 Eigenvalues --- 0.19340 0.19652 0.19778 0.20084 0.20092 Eigenvalues --- 0.20251 0.20292 0.21192 0.23848 0.24972 Eigenvalues --- 0.24992 0.24996 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25722 Eigenvalues --- 0.25912 0.26237 0.26826 0.27021 0.27129 Eigenvalues --- 0.27549 0.27727 0.27773 0.27891 0.28170 Eigenvalues --- 0.28189 0.28412 0.28425 0.30333 0.30406 Eigenvalues --- 0.30418 0.30479 0.30482 0.30509 0.30635 Eigenvalues --- 0.30690 0.30697 0.30758 0.30791 0.30800 Eigenvalues --- 0.30841 0.30901 0.30984 0.31039 0.31039 Eigenvalues --- 0.31080 0.31099 0.31241 0.31591 0.31665 Eigenvalues --- 0.31764 0.31799 0.31816 0.31829 0.31935 Eigenvalues --- 0.31952 0.31958 0.31964 0.32418 0.33506 Eigenvalues --- 0.34075 0.38703 0.38911 0.39467 0.40737 Eigenvalues --- 0.40792 0.40837 0.40856 0.41012 0.41097 Eigenvalues --- 0.41281 0.41671 0.41740 0.41778 0.42573 Eigenvalues --- 0.42847 0.42856 0.42948 0.43039 0.43360 Eigenvalues --- 0.43505 0.43849 0.44079 0.44382 0.44710 Eigenvalues --- 0.45888 0.46261 0.52084 0.52405 0.52435 Eigenvalues --- 0.52910 0.53319 0.53391 0.53445 0.53715 Eigenvalues --- 0.53771 0.53806 0.53898 0.53962 0.54128 Eigenvalues --- 0.54266 0.55039 0.89152 0.89193 0.90147 Eigenvalues --- 0.90349 RFO step: Lambda=-8.37421506D-02 EMin= 2.88056093D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.17295014 RMS(Int)= 0.00273578 Iteration 2 RMS(Cart)= 0.00849178 RMS(Int)= 0.00009954 Iteration 3 RMS(Cart)= 0.00002130 RMS(Int)= 0.00009922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009922 ITry= 1 IFail=0 DXMaxC= 8.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54028 -0.00541 0.00000 -0.00583 -0.00581 2.53446 R2 2.61877 -0.00434 0.00000 -0.00532 -0.00532 2.61345 R3 2.80504 0.00907 0.00000 0.01423 0.01423 2.81927 R4 2.91322 -0.00440 0.00000 -0.00813 -0.00815 2.90507 R5 2.13416 -0.02325 0.00000 -0.03968 -0.03968 2.09448 R6 2.68841 0.01236 0.00000 0.01650 0.01648 2.70489 R7 2.67847 0.00545 0.00000 0.00709 0.00709 2.68556 R8 2.90950 -0.00110 0.00000 -0.00116 -0.00115 2.90835 R9 2.12902 -0.01756 0.00000 -0.02977 -0.02977 2.09925 R10 2.65614 0.00318 0.00000 0.00399 0.00399 2.66013 R11 2.81954 0.00856 0.00000 0.01351 0.01352 2.83306 R12 2.14005 -0.01879 0.00000 -0.03232 -0.03232 2.10773 R13 2.66635 0.00675 0.00000 0.00861 0.00861 2.67496 R14 2.08171 -0.01146 0.00000 -0.01823 -0.01823 2.06349 R15 2.70201 0.00419 0.00000 0.00566 0.00566 2.70767 R16 1.82908 0.00315 0.00000 0.00337 0.00337 1.83245 R17 1.82490 0.00531 0.00000 0.00564 0.00564 1.83054 R18 2.57819 0.00396 0.00000 0.00436 0.00436 2.58255 R19 2.32772 -0.02713 0.00000 -0.01830 -0.01830 2.30943 R20 2.69207 0.01462 0.00000 0.01942 0.01942 2.71149 R21 2.11599 -0.01716 0.00000 -0.02859 -0.02859 2.08740 R22 2.10910 -0.01461 0.00000 -0.02412 -0.02412 2.08498 R23 2.11158 -0.01743 0.00000 -0.02887 -0.02887 2.08271 R24 2.90163 -0.00133 0.00000 -0.00439 -0.00440 2.89723 R25 2.13839 -0.01735 0.00000 -0.02978 -0.02978 2.10861 R26 2.69509 -0.00199 0.00000 -0.00083 -0.00088 2.69420 R27 2.86316 0.00021 0.00000 0.00036 0.00036 2.86353 R28 2.90635 0.00127 0.00000 -0.00136 -0.00121 2.90514 R29 2.13860 -0.02068 0.00000 -0.03551 -0.03551 2.10309 R30 2.68514 0.00312 0.00000 0.00457 0.00464 2.68978 R31 2.66360 0.00986 0.00000 0.01252 0.01252 2.67612 R32 2.91842 0.00486 0.00000 0.00987 0.00985 2.92827 R33 2.12744 -0.02041 0.00000 -0.03454 -0.03454 2.09290 R34 2.67733 0.00649 0.00000 0.00841 0.00841 2.68575 R35 2.91533 0.01165 0.00000 0.02297 0.02285 2.93818 R36 2.13114 -0.01658 0.00000 -0.02818 -0.02818 2.10296 R37 2.67228 0.00328 0.00000 0.00423 0.00423 2.67650 R38 2.12638 -0.01970 0.00000 -0.03328 -0.03328 2.09310 R39 2.69848 0.00513 0.00000 0.00687 0.00687 2.70536 R40 1.82766 0.00204 0.00000 0.00218 0.00218 1.82984 R41 1.82992 0.00080 0.00000 0.00086 0.00086 1.83078 R42 2.55097 -0.00814 0.00000 -0.00854 -0.00854 2.54243 R43 2.33326 -0.02757 0.00000 -0.01882 -0.01882 2.31444 R44 1.84214 0.00861 0.00000 0.00943 0.00943 1.85157 R45 2.90607 -0.00638 0.00000 -0.01047 -0.01056 2.89552 R46 2.13718 -0.01757 0.00000 -0.03012 -0.03012 2.10707 R47 2.69685 -0.00085 0.00000 -0.00105 -0.00111 2.69574 R48 2.84762 0.00696 0.00000 0.01157 0.01157 2.85919 R49 2.91936 0.00904 0.00000 0.01505 0.01519 2.93455 R50 2.12638 -0.01997 0.00000 -0.03374 -0.03374 2.09264 R51 2.67203 0.01262 0.00000 0.01517 0.01527 2.68730 R52 2.68201 0.00760 0.00000 0.00993 0.00993 2.69194 R53 2.91606 0.00225 0.00000 0.00427 0.00428 2.92033 R54 2.13096 -0.01689 0.00000 -0.02871 -0.02871 2.10225 R55 2.67621 0.00261 0.00000 0.00339 0.00339 2.67960 R56 2.92244 0.01548 0.00000 0.02997 0.02986 2.95230 R57 2.13660 -0.02287 0.00000 -0.03916 -0.03916 2.09744 R58 2.67052 0.00823 0.00000 0.01056 0.01056 2.68107 R59 2.12256 -0.02156 0.00000 -0.03624 -0.03624 2.08631 R60 2.70089 0.00569 0.00000 0.00766 0.00766 2.70855 R61 1.83357 0.00324 0.00000 0.00350 0.00350 1.83707 R62 1.82941 0.00318 0.00000 0.00340 0.00340 1.83282 R63 2.57485 -0.01251 0.00000 -0.01370 -0.01370 2.56115 R64 2.32865 -0.02513 0.00000 -0.01698 -0.01698 2.31167 R65 2.70565 0.00532 0.00000 0.00721 0.00721 2.71286 R66 2.11277 -0.01758 0.00000 -0.02916 -0.02916 2.08361 R67 2.10962 -0.01486 0.00000 -0.02455 -0.02455 2.08508 R68 2.10931 -0.01505 0.00000 -0.02485 -0.02485 2.08446 R69 2.92128 0.00577 0.00000 0.01071 0.01068 2.93195 R70 2.13713 -0.02082 0.00000 -0.03567 -0.03567 2.10145 R71 2.66609 0.00546 0.00000 0.00796 0.00798 2.67407 R72 2.86608 0.00634 0.00000 0.01080 0.01080 2.87688 R73 2.92388 0.01069 0.00000 0.01998 0.02002 2.94390 R74 2.12525 -0.01964 0.00000 -0.03314 -0.03314 2.09211 R75 2.70201 0.00706 0.00000 0.00971 0.00974 2.71175 R76 2.64257 -0.00067 0.00000 -0.00082 -0.00082 2.64176 R77 2.90074 -0.00036 0.00000 -0.00111 -0.00112 2.89962 R78 2.13178 -0.01803 0.00000 -0.03068 -0.03068 2.10110 R79 2.67859 0.00409 0.00000 0.00532 0.00532 2.68391 R80 2.91054 0.00110 0.00000 0.00042 0.00037 2.91091 R81 2.13294 -0.01897 0.00000 -0.03233 -0.03233 2.10061 R82 2.66001 0.00604 0.00000 0.00763 0.00763 2.66763 R83 2.12560 -0.01700 0.00000 -0.02869 -0.02869 2.09691 R84 1.83241 0.00167 0.00000 0.00180 0.00180 1.83421 R85 1.82825 0.00294 0.00000 0.00314 0.00314 1.83139 R86 1.83290 0.00266 0.00000 0.00287 0.00287 1.83577 R87 2.57038 -0.01286 0.00000 -0.01398 -0.01398 2.55640 R88 2.33307 -0.02449 0.00000 -0.01671 -0.01671 2.31636 R89 2.70491 0.00450 0.00000 0.00610 0.00610 2.71101 R90 2.10920 -0.01507 0.00000 -0.02487 -0.02487 2.08433 R91 2.11182 -0.01535 0.00000 -0.02544 -0.02544 2.08638 R92 2.11214 -0.01752 0.00000 -0.02905 -0.02905 2.08309 A1 2.17410 -0.00381 0.00000 -0.00875 -0.00881 2.16528 A2 2.13420 -0.01005 0.00000 -0.01951 -0.01952 2.11468 A3 1.97487 0.01384 0.00000 0.02817 0.02815 2.00302 A4 1.96858 0.00120 0.00000 -0.00531 -0.00553 1.96306 A5 2.00356 -0.00538 0.00000 -0.01131 -0.01120 1.99236 A6 1.86718 -0.00949 0.00000 -0.02087 -0.02095 1.84623 A7 1.82889 -0.00027 0.00000 -0.00048 -0.00058 1.82831 A8 1.96107 -0.00140 0.00000 -0.00938 -0.00977 1.95130 A9 1.83215 0.01660 0.00000 0.05145 0.05146 1.88361 A10 1.91167 0.00170 0.00000 0.00298 0.00294 1.91460 A11 1.89734 0.00114 0.00000 0.00024 0.00025 1.89759 A12 1.92606 -0.00458 0.00000 -0.00817 -0.00821 1.91785 A13 1.93466 -0.00459 0.00000 -0.01377 -0.01378 1.92089 A14 1.96279 0.00500 0.00000 0.01390 0.01396 1.97674 A15 1.82918 0.00112 0.00000 0.00425 0.00428 1.83346 A16 1.91324 -0.00181 0.00000 -0.00210 -0.00218 1.91106 A17 1.91206 -0.00280 0.00000 -0.01227 -0.01225 1.89981 A18 1.95479 0.00347 0.00000 0.00927 0.00929 1.96408 A19 1.90665 0.00187 0.00000 0.00220 0.00219 1.90885 A20 1.95815 -0.00071 0.00000 0.00080 0.00080 1.95895 A21 1.81613 0.00000 0.00000 0.00171 0.00173 1.81786 A22 2.12714 0.00323 0.00000 0.00598 0.00595 2.13310 A23 2.11683 -0.00633 0.00000 -0.01578 -0.01578 2.10105 A24 2.03856 0.00315 0.00000 0.01005 0.01005 2.04861 A25 2.04672 0.00469 0.00000 0.00918 0.00909 2.05581 A26 2.00992 0.01066 0.00000 0.02127 0.02127 2.03119 A27 1.87851 -0.00127 0.00000 -0.00346 -0.00346 1.87504 A28 1.88141 0.00144 0.00000 0.00392 0.00392 1.88533 A29 2.14698 0.00311 0.00000 0.00613 0.00611 2.15309 A30 2.16387 -0.02630 0.00000 -0.05255 -0.05257 2.11130 A31 1.97197 0.02314 0.00000 0.04611 0.04608 2.01805 A32 2.08196 0.03912 0.00000 0.07805 0.07805 2.16000 A33 1.80656 0.00493 0.00000 0.01266 0.01255 1.81911 A34 1.93658 0.00410 0.00000 0.01138 0.01125 1.94783 A35 1.91567 0.00713 0.00000 0.02016 0.02000 1.93567 A36 1.93748 -0.00624 0.00000 -0.01846 -0.01854 1.91894 A37 1.93602 -0.00543 0.00000 -0.01507 -0.01521 1.92080 A38 1.92840 -0.00377 0.00000 -0.00886 -0.00904 1.91936 A39 1.88995 -0.00021 0.00000 -0.00224 -0.00217 1.88778 A40 1.95921 -0.00352 0.00000 -0.00977 -0.00972 1.94949 A41 1.95751 0.00646 0.00000 0.01910 0.01904 1.97655 A42 1.89370 0.00200 0.00000 0.00794 0.00785 1.90155 A43 1.89128 -0.00305 0.00000 -0.00851 -0.00851 1.88276 A44 1.87028 -0.00179 0.00000 -0.00674 -0.00664 1.86364 A45 1.91739 -0.00232 0.00000 -0.01619 -0.01627 1.90112 A46 1.99939 -0.01103 0.00000 -0.02597 -0.02614 1.97325 A47 2.00723 0.00889 0.00000 0.02800 0.02808 2.03531 A48 1.89355 0.00402 0.00000 0.00811 0.00769 1.90124 A49 1.81765 -0.00490 0.00000 -0.01319 -0.01302 1.80462 A50 1.81630 0.00614 0.00000 0.02142 0.02148 1.83778 A51 1.92034 0.00136 0.00000 0.00283 0.00283 1.92317 A52 1.88413 -0.00185 0.00000 -0.00642 -0.00649 1.87764 A53 1.92806 0.00000 0.00000 0.00151 0.00143 1.92950 A54 1.91197 -0.00242 0.00000 -0.01125 -0.01126 1.90071 A55 1.87543 0.00311 0.00000 0.01479 0.01474 1.89017 A56 1.94416 -0.00019 0.00000 -0.00152 -0.00146 1.94270 A57 1.94824 0.00160 0.00000 0.00534 0.00521 1.95345 A58 1.89598 -0.00215 0.00000 -0.01514 -0.01506 1.88093 A59 1.85509 -0.00124 0.00000 0.00133 0.00130 1.85639 A60 1.89192 -0.00163 0.00000 -0.00448 -0.00450 1.88741 A61 1.97428 0.00090 0.00000 0.00161 0.00166 1.97594 A62 1.89644 0.00247 0.00000 0.01090 0.01089 1.90732 A63 1.93178 -0.00063 0.00000 -0.00600 -0.00584 1.92594 A64 1.86322 0.00599 0.00000 0.02141 0.02133 1.88455 A65 1.92957 -0.00277 0.00000 -0.00871 -0.00886 1.92071 A66 1.90721 -0.00538 0.00000 -0.01323 -0.01326 1.89394 A67 1.90412 0.00021 0.00000 -0.00010 -0.00014 1.90398 A68 1.92772 0.00261 0.00000 0.00684 0.00688 1.93461 A69 1.99004 0.01202 0.00000 0.02809 0.02816 2.01820 A70 2.06393 0.01113 0.00000 0.02221 0.02221 2.08614 A71 1.86932 -0.00209 0.00000 -0.00570 -0.00570 1.86362 A72 1.88841 0.00403 0.00000 0.01101 0.01101 1.89942 A73 2.10910 -0.02650 0.00000 -0.05288 -0.05289 2.05622 A74 2.16483 -0.00933 0.00000 -0.01862 -0.01862 2.14621 A75 2.00864 0.03581 0.00000 0.07144 0.07144 2.08008 A76 1.93849 0.00154 0.00000 0.00420 0.00420 1.94269 A77 1.89686 0.00333 0.00000 0.00534 0.00529 1.90216 A78 1.89882 0.00153 0.00000 0.00046 0.00045 1.89927 A79 1.98248 -0.01039 0.00000 -0.02155 -0.02155 1.96093 A80 1.92308 -0.00357 0.00000 -0.00560 -0.00562 1.91745 A81 1.88664 0.00017 0.00000 -0.00372 -0.00381 1.88283 A82 1.87579 0.00886 0.00000 0.02510 0.02524 1.90104 A83 1.97443 -0.00058 0.00000 -0.01277 -0.01320 1.96123 A84 2.00359 -0.00733 0.00000 -0.01518 -0.01535 1.98824 A85 1.87100 -0.00310 0.00000 -0.00212 -0.00251 1.86850 A86 1.83566 0.00070 0.00000 0.00100 0.00100 1.83666 A87 1.97701 -0.00740 0.00000 -0.03168 -0.03201 1.94500 A88 1.79708 0.01902 0.00000 0.06611 0.06617 1.86325 A89 1.99095 0.00242 0.00000 0.00551 0.00561 1.99656 A90 1.87833 0.00013 0.00000 -0.00031 -0.00035 1.87799 A91 1.93963 -0.00063 0.00000 0.00227 0.00217 1.94180 A92 1.89169 -0.00468 0.00000 -0.01603 -0.01605 1.87564 A93 1.84410 0.00202 0.00000 0.00656 0.00648 1.85058 A94 1.91841 0.00062 0.00000 0.00153 0.00157 1.91998 A95 2.00265 -0.00092 0.00000 -0.00429 -0.00443 1.99822 A96 1.87165 -0.00362 0.00000 -0.01801 -0.01796 1.85369 A97 1.91370 0.00140 0.00000 0.00717 0.00722 1.92092 A98 1.89746 0.00229 0.00000 0.00731 0.00724 1.90470 A99 1.94531 0.00061 0.00000 0.00541 0.00543 1.95074 A100 1.82275 0.00018 0.00000 0.00201 0.00198 1.82473 A101 1.87887 -0.00908 0.00000 -0.02846 -0.02844 1.85042 A102 1.89621 0.01132 0.00000 0.03665 0.03659 1.93280 A103 1.93541 -0.00149 0.00000 -0.00580 -0.00648 1.92893 A104 1.90515 -0.00093 0.00000 -0.00257 -0.00249 1.90267 A105 1.92162 -0.00061 0.00000 -0.00822 -0.00833 1.91329 A106 1.92563 0.00072 0.00000 0.00812 0.00809 1.93372 A107 1.97388 0.00331 0.00000 0.00518 0.00519 1.97907 A108 2.02552 0.01276 0.00000 0.02545 0.02545 2.05098 A109 1.87195 -0.00153 0.00000 -0.00418 -0.00418 1.86777 A110 1.88432 -0.00158 0.00000 -0.00433 -0.00433 1.87999 A111 1.98101 -0.00319 0.00000 -0.00630 -0.00630 1.97472 A112 2.22344 -0.01616 0.00000 -0.03221 -0.03221 2.19123 A113 2.07695 0.01937 0.00000 0.03874 0.03874 2.11569 A114 2.03484 -0.00378 0.00000 -0.00754 -0.00754 2.02729 A115 1.80508 0.00536 0.00000 0.01494 0.01488 1.81996 A116 1.91668 0.00292 0.00000 0.00783 0.00778 1.92446 A117 1.91803 0.00205 0.00000 0.00543 0.00539 1.92342 A118 1.95043 -0.00320 0.00000 -0.00839 -0.00846 1.94197 A119 1.94755 -0.00297 0.00000 -0.00784 -0.00790 1.93965 A120 1.92284 -0.00343 0.00000 -0.00992 -0.00995 1.91288 A121 1.91248 -0.00151 0.00000 -0.00755 -0.00756 1.90491 A122 1.97298 -0.00267 0.00000 -0.00243 -0.00244 1.97054 A123 1.91771 0.00173 0.00000 0.00245 0.00240 1.92011 A124 1.81321 0.00240 0.00000 0.00851 0.00853 1.82174 A125 1.87694 -0.00281 0.00000 -0.01096 -0.01099 1.86595 A126 1.96502 0.00266 0.00000 0.00906 0.00905 1.97407 A127 1.96642 0.00166 0.00000 -0.00325 -0.00340 1.96302 A128 1.95128 -0.00777 0.00000 -0.01318 -0.01330 1.93798 A129 1.94636 -0.00166 0.00000 -0.00082 -0.00091 1.94544 A130 1.93414 -0.00031 0.00000 -0.00589 -0.00595 1.92819 A131 1.87489 -0.00488 0.00000 -0.01802 -0.01804 1.85685 A132 1.78088 0.01407 0.00000 0.04511 0.04515 1.82603 A133 1.93806 0.00327 0.00000 0.00828 0.00831 1.94637 A134 1.91014 -0.00147 0.00000 -0.00520 -0.00519 1.90495 A135 1.91755 0.00178 0.00000 0.00885 0.00883 1.92638 A136 1.91250 -0.00258 0.00000 -0.01015 -0.01015 1.90236 A137 1.86318 -0.00186 0.00000 -0.00378 -0.00387 1.85930 A138 1.92205 0.00088 0.00000 0.00209 0.00207 1.92412 A139 1.91666 0.00442 0.00000 0.00903 0.00900 1.92566 A140 1.91424 -0.00501 0.00000 -0.01840 -0.01839 1.89585 A141 1.97725 0.00097 0.00000 0.00517 0.00518 1.98243 A142 1.89500 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1.05208 0.00167 0.00000 0.00774 0.00774 1.05983 D233 1.18107 -0.00162 0.00000 -0.00900 -0.00900 1.17207 D234 -3.04399 0.00109 0.00000 0.00380 0.00378 -3.04021 D235 -0.94729 0.00050 0.00000 0.00103 0.00102 -0.94627 D236 0.57844 0.00489 0.00000 0.02351 0.02350 0.60194 D237 -1.57769 0.00064 0.00000 0.01012 0.01014 -1.56755 D238 2.66713 0.00081 0.00000 0.00872 0.00873 2.67585 D239 -3.12315 -0.00028 0.00000 -0.00274 -0.00281 -3.12596 D240 0.00014 -0.00003 0.00000 0.00081 0.00087 0.00101 D241 -1.01992 0.00062 0.00000 0.00381 0.00382 -1.01609 D242 1.09856 0.00045 0.00000 0.00321 0.00317 1.10173 D243 -3.10410 0.00039 0.00000 0.00303 0.00305 -3.10105 Item Value Threshold Converged? Maximum Force 0.039118 0.000450 NO RMS Force 0.007422 0.000300 NO Maximum Displacement 0.854423 0.001800 NO RMS Displacement 0.174826 0.001200 NO Predicted change in Energy=-4.320958D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:25:20 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.100086 -0.181639 -0.815059 2 6 0 5.309683 0.494354 0.649437 3 6 0 5.376565 1.876053 -0.021168 4 6 0 5.648224 1.709323 -1.526831 5 6 0 6.781238 0.748270 -1.727401 6 1 0 6.193626 2.462326 0.450786 7 1 0 4.730456 1.306500 -2.016187 8 1 0 7.330948 0.809543 -2.668900 9 1 0 5.251690 0.561946 1.754202 10 8 0 6.447156 -0.336213 0.394243 11 8 0 4.167299 -0.147410 0.099227 12 8 0 4.201036 2.599608 0.254810 13 1 0 3.465878 2.133272 -0.172246 14 8 0 5.873146 2.946057 -2.177689 15 1 0 6.616973 3.384757 -1.738817 16 6 0 8.197375 -1.161661 -1.062567 17 8 0 9.060062 -1.585240 -0.090960 18 8 0 8.403829 -1.604954 -2.182561 19 6 0 9.034050 -1.107696 1.261849 20 1 0 9.984993 -1.466238 1.694641 21 1 0 8.993532 -0.005884 1.302969 22 1 0 8.182065 -1.536576 1.813986 23 6 0 2.469934 -1.015385 1.614773 24 6 0 1.271124 -0.913522 -0.474960 25 6 0 1.814868 -2.342614 -0.634424 26 6 0 3.328612 -2.378714 -0.305112 27 6 0 3.713282 -1.327224 0.773709 28 1 0 2.077020 -1.976162 2.024159 29 1 0 1.670496 -2.639437 -1.691611 30 1 0 3.564829 -3.389372 0.096355 31 1 0 4.510793 -1.716301 1.436594 32 1 0 1.787578 -0.247595 -1.201855 33 8 0 1.450374 -0.392010 0.837243 34 8 0 -0.100404 -0.720008 -0.769773 35 8 0 1.144876 -3.232728 0.248029 36 1 0 0.618070 -3.829291 -0.303522 37 8 0 4.008741 -2.192721 -1.533471 38 1 0 4.842323 -1.729647 -1.362330 39 6 0 2.754106 -0.093514 2.783350 40 8 0 1.788531 0.767352 3.153028 41 8 0 3.798555 -0.129482 3.421977 42 6 0 -2.103898 -0.108680 0.334951 43 6 0 -3.643077 -0.789269 -1.349023 44 6 0 -3.319629 -2.219401 -0.837559 45 6 0 -1.826399 -2.461821 -0.521847 46 6 0 -1.093646 -1.240512 0.120206 47 1 0 -2.876169 -0.445489 1.065299 48 1 0 -3.612812 -2.936497 -1.635926 49 1 0 -1.793963 -3.317702 0.184078 50 1 0 -0.638989 -1.520001 1.086670 51 1 0 -3.637986 -0.725869 -2.454573 52 8 0 -2.720154 0.201176 -0.913726 53 8 0 -4.913246 -0.431040 -0.812762 54 8 0 -4.024750 -2.509528 0.357975 55 1 0 -4.972703 -2.454683 0.149588 56 8 0 -1.153777 -2.929510 -1.680180 57 1 0 -0.978481 -2.163779 -2.249042 58 6 0 -1.457160 1.142866 0.886842 59 8 0 -1.913804 2.278990 0.305853 60 8 0 -0.650025 1.180563 1.805284 61 6 0 -1.331901 3.505932 0.771574 62 1 0 -1.815370 4.285550 0.159868 63 1 0 -1.547350 3.648036 1.844338 64 1 0 -0.240564 3.494772 0.611651 65 6 0 -7.255976 -0.006526 -1.072234 66 6 0 -6.814159 1.892899 0.357251 67 6 0 -5.636874 2.421757 -0.515213 68 6 0 -5.575461 1.706112 -1.871129 69 6 0 -5.849980 0.200687 -1.694694 70 1 0 -7.987320 -0.213312 -1.884030 71 1 0 -4.679421 2.256040 0.025191 72 1 0 -6.359641 2.132662 -2.533515 73 1 0 -5.807096 -0.293319 -2.687377 74 1 0 -6.466060 1.280778 1.211536 75 8 0 -7.754316 1.156199 -0.438104 76 8 0 -7.559103 2.942945 0.901995 77 1 0 -8.017663 3.370093 0.160799 78 8 0 -5.810539 3.803327 -0.794970 79 1 0 -5.834592 4.259626 0.059681 80 8 0 -4.357260 1.900094 -2.557505 81 1 0 -3.640072 1.951466 -1.904271 82 6 0 -7.248092 -1.226715 -0.161895 83 8 0 -7.390008 -0.926451 1.149494 84 8 0 -7.111701 -2.383190 -0.544602 85 1 0 1.024514 0.729772 2.540748 86 6 0 -7.370789 -2.031971 2.063577 87 1 0 -8.170418 -2.749678 1.814471 88 1 0 -6.390773 -2.539214 2.028462 89 1 0 -7.542247 -1.572263 3.050691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303499 0.0238601 0.0226821 Leave Link 202 at Thu Mar 27 10:25:20 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7832.9930359343 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 10:25:20 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 744 749 749 751 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:25:23 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:25:23 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.007738 -0.003720 -0.002733 Rot= 0.999994 -0.003254 0.000535 -0.000780 Ang= -0.39 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.83294377912 Leave Link 401 at Thu Mar 27 10:25:29 2014, MaxMem= 1048576000 cpu: 43.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.86457498998 DIIS: error= 3.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.86457498998 IErMin= 1 ErrMin= 3.20D-03 ErrMax= 3.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-02 BMatP= 3.96D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.399 Goal= None Shift= 0.000 GapD= 1.399 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.18D-04 MaxDP=2.29D-02 OVMax= 3.04D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.17D-04 CP: 9.98D-01 E= -2856.93457456934 Delta-E= -0.069999579353 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93457456934 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-03 BMatP= 3.96D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.253D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.250D-02 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.07D-02 DE=-7.00D-02 OVMax= 1.94D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.18D-04 CP: 9.98D-01 1.04D+00 E= -2856.93193970210 Delta-E= 0.002634867235 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.93457456934 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-03 BMatP= 1.84D-03 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: -0.452D-01 0.681D+00 0.364D+00 Coeff-En: 0.000D+00 0.699D+00 0.301D+00 Coeff: -0.809D-02 0.696D+00 0.312D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.15D-05 MaxDP=7.14D-03 DE= 2.63D-03 OVMax= 1.45D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.56D-05 CP: 9.98D-01 1.07D+00 4.41D-01 E= -2856.93637923485 Delta-E= -0.004439532744 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93637923485 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-05 BMatP= 1.84D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.236D-01 0.284D+00 0.131D+00 0.609D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.235D-01 0.283D+00 0.131D+00 0.609D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.24D-03 DE=-4.44D-03 OVMax= 1.80D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.22D-05 CP: 9.98D-01 1.08D+00 4.17D-01 7.47D-01 E= -2856.93643178885 Delta-E= -0.000052554007 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93643178885 IErMin= 5 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 7.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.718D-02 0.673D-01 0.229D-01 0.376D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.198D+00 0.802D+00 Coeff: -0.717D-02 0.672D-01 0.229D-01 0.376D+00 0.541D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=7.64D-04 DE=-5.26D-05 OVMax= 1.21D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.93631012338 Delta-E= 0.000121665471 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93631012338 IErMin= 1 ErrMin= 7.16D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-06 BMatP= 8.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=7.64D-04 DE= 1.22D-04 OVMax= 7.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.93631211860 Delta-E= -0.000001995219 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93631211860 IErMin= 1 ErrMin= 7.16D-05 ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-06 BMatP= 8.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D+00 0.526D+00 Coeff: 0.474D+00 0.526D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=6.09D-04 DE=-2.00D-06 OVMax= 1.00D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.58D-06 CP: 1.00D+00 9.73D-01 E= -2856.93631536530 Delta-E= -0.000003246698 Rises=F Damp=F DIIS: error= 7.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93631536530 IErMin= 3 ErrMin= 7.11D-05 ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 7.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-01 0.401D+00 0.573D+00 Coeff: 0.253D-01 0.401D+00 0.573D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.30D-04 DE=-3.25D-06 OVMax= 5.38D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.45D-07 CP: 1.00D+00 9.93D-01 5.92D-01 E= -2856.93631798395 Delta-E= -0.000002618650 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93631798395 IErMin= 4 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 3.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-02 0.228D+00 0.358D+00 0.418D+00 Coeff: -0.401D-02 0.228D+00 0.358D+00 0.418D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=5.32D-05 DE=-2.62D-06 OVMax= 1.12D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 9.94D-01 6.07D-01 4.47D-01 E= -2856.93631815067 Delta-E= -0.000000166725 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93631815067 IErMin= 5 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.124D+00 0.197D+00 0.258D+00 0.424D+00 Coeff: -0.347D-02 0.124D+00 0.197D+00 0.258D+00 0.424D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=9.98D-06 DE=-1.67D-07 OVMax= 3.03D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.95D-08 CP: 1.00D+00 9.94D-01 6.08D-01 4.73D-01 6.37D-01 E= -2856.93631815738 Delta-E= -0.000000006710 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93631815738 IErMin= 6 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 8.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.400D-01 0.638D-01 0.898D-01 0.218D+00 0.589D+00 Coeff: -0.136D-02 0.400D-01 0.638D-01 0.898D-01 0.218D+00 0.589D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=2.93D-06 DE=-6.71D-09 OVMax= 7.56D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 9.94D-01 6.08D-01 4.75D-01 6.87D-01 CP: 8.64D-01 E= -2856.93631815774 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93631815774 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 4.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03-0.182D-04 0.466D-04 0.356D-02 0.508D-01 0.368D+00 Coeff-Com: 0.578D+00 Coeff: -0.148D-03-0.182D-04 0.466D-04 0.356D-02 0.508D-01 0.368D+00 Coeff: 0.578D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.54D-06 DE=-3.55D-10 OVMax= 3.20D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.69D-09 CP: 1.00D+00 9.94D-01 6.08D-01 4.78D-01 6.95D-01 CP: 9.50D-01 7.27D-01 E= -2856.93631815757 Delta-E= 0.000000000173 Rises=F Damp=F DIIS: error= 8.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.93631815774 IErMin= 8 ErrMin= 8.95D-08 ErrMax= 8.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.541D-02-0.861D-02-0.103D-01-0.595D-03 0.118D+00 Coeff-Com: 0.312D+00 0.595D+00 Coeff: 0.102D-03-0.541D-02-0.861D-02-0.103D-01-0.595D-03 0.118D+00 Coeff: 0.312D+00 0.595D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=6.79D-07 DE= 1.73D-10 OVMax= 7.05D-07 SCF Done: E(RB3LYP) = -2856.93631816 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0088 KE= 2.831976749027D+03 PE=-2.235789805581D+04 EE= 8.835991952695D+03 Leave Link 502 at Thu Mar 27 10:28:54 2014, MaxMem= 1048576000 cpu: 1632.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 10:28:54 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 10:28:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 10:29:50 2014, MaxMem= 1048576000 cpu: 446.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.67805171D+00 2.83970768D-01 6.25818776D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003125614 0.003110840 0.006443055 2 6 -0.002515415 -0.004859008 0.005595370 3 6 0.000044348 0.001298444 0.003164653 4 6 -0.005371859 0.001162610 -0.001836410 5 6 0.002583653 -0.002986517 -0.005816782 6 1 -0.004108537 -0.006470927 -0.005064749 7 1 0.007819856 0.002720633 0.005410470 8 1 -0.002013499 -0.003145292 0.004884269 9 1 -0.001213454 -0.000705973 -0.011632867 10 8 0.008354196 0.002618619 -0.000058045 11 8 0.001131082 0.005397210 0.005693835 12 8 0.000026914 0.003872711 0.001434498 13 1 -0.000900602 -0.002373038 0.000871841 14 8 -0.002116296 0.001782989 -0.002404580 15 1 0.002098685 0.000922708 0.000760391 16 6 0.024346616 -0.019942250 -0.016412264 17 8 -0.013709638 0.006912156 -0.001323911 18 8 -0.008734481 0.010628278 0.011839941 19 6 0.001785826 -0.000004960 0.004905985 20 1 -0.007553824 0.004018728 -0.002024234 21 1 0.000270282 -0.005973258 0.000739164 22 1 0.005352695 0.003437615 -0.002489036 23 6 -0.004941138 -0.007417037 0.001930283 24 6 -0.006629444 0.012639628 -0.002914645 25 6 -0.000581868 0.000086390 -0.002865675 26 6 0.004948731 -0.007806650 -0.007126395 27 6 0.004665984 -0.003081318 0.005754412 28 1 0.005413991 0.007009367 -0.001865119 29 1 0.003303205 0.002009066 0.008495710 30 1 -0.006100586 0.007561139 -0.000683791 31 1 -0.006453836 0.003383442 -0.005937883 32 1 -0.003773498 -0.007929383 0.005704959 33 8 0.010265539 -0.006845952 -0.004409164 34 8 0.001762607 -0.003612828 -0.008136526 35 8 -0.003296518 -0.003720943 0.000545116 36 1 -0.003503702 0.000965004 -0.000107379 37 8 -0.000046211 0.001230789 0.000608077 38 1 0.000451029 0.001112669 -0.000354299 39 6 0.011149267 0.018061172 0.028511862 40 8 0.005813567 -0.010259733 -0.007302562 41 8 -0.010894176 -0.006347164 -0.013344378 42 6 -0.008215000 -0.003277630 0.002391062 43 6 -0.002459651 0.012646599 0.004316044 44 6 -0.005191806 -0.007420631 -0.001653788 45 6 0.000966151 -0.012334980 0.000024570 46 6 0.005151832 0.000522225 0.011578131 47 1 0.007130735 0.003266132 -0.004490217 48 1 0.003736464 0.005246103 0.005796146 49 1 -0.002923750 0.009653975 -0.005686917 50 1 -0.003465665 0.002275186 -0.008945044 51 1 -0.001980546 -0.000443108 0.009729059 52 8 0.004888485 -0.007434638 -0.003816144 53 8 0.000576042 -0.002907671 -0.011339846 54 8 0.001521969 -0.001225078 0.002669944 55 1 -0.000789824 0.000367433 -0.001178034 56 8 0.002055962 -0.003857311 -0.002519991 57 1 0.003469965 0.002651314 0.001312770 58 6 0.007841027 0.024257089 0.010744487 59 8 0.000349046 -0.015161198 -0.000697530 60 8 -0.012488096 -0.006880883 -0.009674259 61 6 0.000945944 0.006338727 0.001299314 62 1 0.004906371 -0.004355547 0.005718562 63 1 0.002103057 0.000052343 -0.006673449 64 1 -0.006802277 0.001028534 0.001530887 65 6 -0.010833208 0.003381721 -0.007698523 66 6 -0.010457077 -0.000505415 0.006530578 67 6 0.004654891 0.003406987 -0.000858658 68 6 -0.001879945 -0.002242993 -0.004697528 69 6 -0.002401971 -0.004322179 -0.007467341 70 1 0.007992167 0.000111768 0.007384366 71 1 -0.006722013 -0.000251338 -0.003329499 72 1 0.004176983 -0.004349650 0.008408133 73 1 0.000188564 0.003541663 0.007665010 74 1 -0.001990804 0.004660849 -0.008016827 75 8 0.004879693 -0.001939128 0.000146565 76 8 0.004862180 -0.002795552 0.007904273 77 1 0.001606621 0.001454975 -0.002945794 78 8 0.002524127 0.000659106 -0.003357817 79 1 -0.001570118 0.000507294 0.001512517 80 8 0.002083964 0.004351461 -0.001626496 81 1 0.001657366 -0.003434401 0.000782889 82 6 -0.000800273 -0.024686764 0.016292741 83 8 -0.000735513 0.006407850 -0.013038138 84 8 0.000829944 0.016236667 -0.002920631 85 1 -0.003427241 0.000587397 -0.002152755 86 6 -0.000380065 -0.003139531 0.004496382 87 1 0.005445465 0.003831517 0.002126172 88 1 -0.006562309 0.002523441 0.001656805 89 1 0.001528258 -0.005462702 -0.006415378 ------------------------------------------------------------------- Cartesian Forces: Max 0.028511862 RMS 0.006559883 Leave Link 716 at Thu Mar 27 10:29:50 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017201253 RMS 0.003770227 Search for a local minimum. Step number 2 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37702D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.64D-02 DEPred=-4.32D-02 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1379D+00 Trust test= 8.43D-01 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00307 0.00335 0.00468 0.00487 Eigenvalues --- 0.00546 0.00566 0.00570 0.00674 0.00739 Eigenvalues --- 0.00942 0.00964 0.00977 0.00992 0.01037 Eigenvalues --- 0.01046 0.01272 0.01276 0.01297 0.01301 Eigenvalues --- 0.01341 0.01352 0.01365 0.01370 0.01404 Eigenvalues --- 0.01451 0.01461 0.01465 0.01476 0.01479 Eigenvalues --- 0.01505 0.01525 0.01547 0.01564 0.01573 Eigenvalues --- 0.01594 0.01618 0.01714 0.01816 0.02178 Eigenvalues --- 0.02188 0.02218 0.02276 0.02355 0.02870 Eigenvalues --- 0.02994 0.03107 0.03322 0.03451 0.03484 Eigenvalues --- 0.03931 0.04018 0.04288 0.04422 0.04481 Eigenvalues --- 0.04557 0.04651 0.04729 0.04765 0.04788 Eigenvalues --- 0.04809 0.04812 0.04879 0.04909 0.05016 Eigenvalues --- 0.05031 0.05082 0.05124 0.05226 0.05343 Eigenvalues --- 0.05446 0.05458 0.05840 0.05940 0.05953 Eigenvalues --- 0.06179 0.06294 0.06344 0.06444 0.06640 Eigenvalues --- 0.06741 0.06764 0.06870 0.06884 0.07011 Eigenvalues --- 0.07063 0.07119 0.07182 0.07434 0.07681 Eigenvalues --- 0.07783 0.07882 0.08290 0.08424 0.09545 Eigenvalues --- 0.09559 0.09764 0.09852 0.10068 0.10243 Eigenvalues --- 0.10257 0.10802 0.10802 0.10806 0.10977 Eigenvalues --- 0.11106 0.11291 0.11897 0.12288 0.13506 Eigenvalues --- 0.13544 0.14798 0.15270 0.15810 0.15898 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16032 0.16103 Eigenvalues --- 0.16422 0.16880 0.17062 0.17669 0.17844 Eigenvalues --- 0.17888 0.18366 0.18985 0.19128 0.19245 Eigenvalues --- 0.19370 0.19470 0.19941 0.20139 0.20163 Eigenvalues --- 0.20333 0.20554 0.21403 0.22991 0.23890 Eigenvalues --- 0.24977 0.24991 0.24995 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25784 0.25976 Eigenvalues --- 0.26279 0.26723 0.26964 0.27123 0.27485 Eigenvalues --- 0.27580 0.27761 0.27895 0.27998 0.28143 Eigenvalues --- 0.28328 0.28347 0.28462 0.30344 0.30412 Eigenvalues --- 0.30436 0.30480 0.30496 0.30573 0.30644 Eigenvalues --- 0.30666 0.30707 0.30746 0.30777 0.30796 Eigenvalues --- 0.30865 0.30935 0.31004 0.31039 0.31069 Eigenvalues --- 0.31091 0.31213 0.31534 0.31652 0.31684 Eigenvalues --- 0.31776 0.31805 0.31819 0.31906 0.31942 Eigenvalues --- 0.31955 0.31960 0.32409 0.33481 0.34029 Eigenvalues --- 0.37248 0.38807 0.39065 0.39527 0.40706 Eigenvalues --- 0.40781 0.40856 0.40932 0.41019 0.41194 Eigenvalues --- 0.41283 0.41734 0.41776 0.42216 0.42782 Eigenvalues --- 0.42839 0.42910 0.43037 0.43341 0.43473 Eigenvalues --- 0.43772 0.43847 0.44359 0.44704 0.45716 Eigenvalues --- 0.46243 0.46638 0.52198 0.52397 0.52810 Eigenvalues --- 0.53302 0.53387 0.53431 0.53713 0.53762 Eigenvalues --- 0.53794 0.53891 0.53959 0.54037 0.54223 Eigenvalues --- 0.54354 0.56137 0.87189 0.89175 0.89799 Eigenvalues --- 0.90261 RFO step: Lambda=-4.19785335D-02 EMin= 2.89686360D-03 Quartic linear search produced a step of 0.51443. Iteration 1 RMS(Cart)= 0.33998893 RMS(Int)= 0.01393630 Iteration 2 RMS(Cart)= 0.09205930 RMS(Int)= 0.00087844 Iteration 3 RMS(Cart)= 0.00294308 RMS(Int)= 0.00031943 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00031943 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031943 ITry= 1 IFail=0 DXMaxC= 1.39D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53446 -0.00187 -0.00299 -0.00427 -0.00725 2.52722 R2 2.61345 -0.00312 -0.00274 -0.00895 -0.01170 2.60175 R3 2.81927 0.00269 0.00732 0.00962 0.01694 2.83621 R4 2.90507 -0.00096 -0.00419 -0.00440 -0.00863 2.89644 R5 2.09448 -0.01157 -0.02041 -0.04589 -0.06631 2.02817 R6 2.70489 0.00301 0.00848 0.00836 0.01682 2.72171 R7 2.68556 -0.00189 0.00365 -0.00585 -0.00220 2.68336 R8 2.90835 -0.00015 -0.00059 0.00015 -0.00042 2.90793 R9 2.09925 -0.00859 -0.01531 -0.03380 -0.04911 2.05014 R10 2.66013 0.00195 0.00205 0.00571 0.00776 2.66789 R11 2.83306 0.00372 0.00696 0.01474 0.02172 2.85478 R12 2.10773 -0.00979 -0.01663 -0.03921 -0.05583 2.05190 R13 2.67496 0.00312 0.00443 0.00924 0.01367 2.68862 R14 2.06349 -0.00540 -0.00938 -0.01993 -0.02930 2.03418 R15 2.70767 0.00067 0.00291 0.00202 0.00493 2.71260 R16 1.83245 0.00144 0.00173 0.00359 0.00532 1.83778 R17 1.83054 0.00238 0.00290 0.00589 0.00879 1.83933 R18 2.58255 -0.01148 0.00224 -0.02931 -0.02707 2.55548 R19 2.30943 -0.01618 -0.00941 -0.02531 -0.03473 2.27470 R20 2.71149 0.00156 0.00999 0.00460 0.01459 2.72607 R21 2.08740 -0.00860 -0.01471 -0.03330 -0.04801 2.03940 R22 2.08498 -0.00595 -0.01241 -0.02263 -0.03504 2.04994 R23 2.08271 -0.00672 -0.01485 -0.02559 -0.04044 2.04227 R24 2.89723 -0.00193 -0.00226 -0.00671 -0.00898 2.88826 R25 2.10861 -0.00862 -0.01532 -0.03439 -0.04971 2.05890 R26 2.69420 0.00277 -0.00046 0.01258 0.01217 2.70637 R27 2.86353 0.00614 0.00019 0.02517 0.02535 2.88888 R28 2.90514 -0.00277 -0.00062 -0.01649 -0.01710 2.88803 R29 2.10309 -0.01022 -0.01827 -0.04075 -0.05902 2.04406 R30 2.68978 0.00124 0.00239 0.00493 0.00738 2.69715 R31 2.67612 -0.00043 0.00644 -0.00141 0.00503 2.68115 R32 2.92827 0.00077 0.00507 -0.00063 0.00440 2.93267 R33 2.09290 -0.00908 -0.01777 -0.03550 -0.05327 2.03963 R34 2.68575 0.00520 0.00433 0.01576 0.02009 2.70584 R35 2.93818 0.00281 0.01176 0.01111 0.02281 2.96099 R36 2.10296 -0.00841 -0.01450 -0.03324 -0.04774 2.05522 R37 2.67650 0.00028 0.00217 0.00081 0.00299 2.67949 R38 2.09310 -0.00939 -0.01712 -0.03679 -0.05391 2.03919 R39 2.70536 0.00188 0.00354 0.00584 0.00937 2.71473 R40 1.82984 0.00138 0.00112 0.00341 0.00453 1.83437 R41 1.83078 0.00086 0.00044 0.00214 0.00258 1.83336 R42 2.54243 -0.01050 -0.00439 -0.02557 -0.02996 2.51246 R43 2.31444 -0.01606 -0.00968 -0.02545 -0.03514 2.27931 R44 1.85157 0.00399 0.00485 0.01019 0.01504 1.86661 R45 2.89552 0.00454 -0.00543 0.02032 0.01474 2.91026 R46 2.10707 -0.00887 -0.01549 -0.03532 -0.05081 2.05626 R47 2.69574 -0.00088 -0.00057 -0.00267 -0.00332 2.69242 R48 2.85919 0.00384 0.00595 0.01491 0.02086 2.88005 R49 2.93455 0.00259 0.00782 0.00871 0.01684 2.95139 R50 2.09264 -0.00975 -0.01736 -0.03822 -0.05558 2.03706 R51 2.68730 -0.00084 0.00786 -0.00482 0.00333 2.69063 R52 2.69194 -0.00338 0.00511 -0.01052 -0.00541 2.68653 R53 2.92033 -0.00009 0.00220 0.00137 0.00351 2.92384 R54 2.10225 -0.00852 -0.01477 -0.03368 -0.04845 2.05380 R55 2.67960 0.00106 0.00174 0.00320 0.00494 2.68454 R56 2.95230 0.00203 0.01536 0.01009 0.02517 2.97747 R57 2.09744 -0.01115 -0.02015 -0.04431 -0.06446 2.03298 R58 2.68107 0.00401 0.00543 0.01196 0.01739 2.69847 R59 2.08631 -0.00983 -0.01864 -0.03827 -0.05691 2.02940 R60 2.70855 -0.00121 0.00394 -0.00397 -0.00004 2.70851 R61 1.83707 0.00104 0.00180 0.00263 0.00443 1.84150 R62 1.83282 0.00195 0.00175 0.00487 0.00662 1.83944 R63 2.56115 -0.01116 -0.00705 -0.02841 -0.03546 2.52570 R64 2.31167 -0.01571 -0.00874 -0.02460 -0.03334 2.27833 R65 2.71286 0.00370 0.00371 0.01171 0.01542 2.72827 R66 2.08361 -0.00841 -0.01500 -0.03235 -0.04735 2.03626 R67 2.08508 -0.00689 -0.01263 -0.02637 -0.03900 2.04608 R68 2.08446 -0.00696 -0.01278 -0.02664 -0.03942 2.04504 R69 2.93195 0.00213 0.00549 0.00981 0.01521 2.94716 R70 2.10145 -0.01067 -0.01835 -0.04251 -0.06087 2.04059 R71 2.67407 0.00159 0.00410 0.00533 0.00955 2.68362 R72 2.87688 0.00474 0.00556 0.01903 0.02459 2.90147 R73 2.94390 0.00445 0.01030 0.01875 0.02919 2.97310 R74 2.09211 -0.00939 -0.01705 -0.03673 -0.05378 2.03833 R75 2.71175 0.00094 0.00501 0.00158 0.00668 2.71843 R76 2.64176 -0.00252 -0.00042 -0.00723 -0.00765 2.63410 R77 2.89962 -0.00152 -0.00058 -0.00552 -0.00612 2.89351 R78 2.10110 -0.00737 -0.01578 -0.02887 -0.04465 2.05645 R79 2.68391 0.00138 0.00274 0.00416 0.00689 2.69081 R80 2.91091 -0.00238 0.00019 -0.01162 -0.01164 2.89927 R81 2.10061 -0.00963 -0.01663 -0.03814 -0.05477 2.04583 R82 2.66763 0.00376 0.00392 0.01108 0.01500 2.68263 R83 2.09691 -0.00843 -0.01476 -0.03304 -0.04779 2.04912 R84 1.83421 0.00213 0.00093 0.00532 0.00625 1.84045 R85 1.83139 0.00162 0.00162 0.00402 0.00564 1.83703 R86 1.83577 0.00157 0.00148 0.00394 0.00541 1.84119 R87 2.55640 -0.00985 -0.00719 -0.02489 -0.03208 2.52433 R88 2.31636 -0.01431 -0.00860 -0.02267 -0.03127 2.28509 R89 2.71101 0.00292 0.00314 0.00922 0.01236 2.72337 R90 2.08433 -0.00692 -0.01280 -0.02646 -0.03925 2.04507 R91 2.08638 -0.00704 -0.01309 -0.02700 -0.04009 2.04629 R92 2.08309 -0.00826 -0.01494 -0.03176 -0.04670 2.03639 A1 2.16528 0.00129 -0.00453 0.00641 0.00172 2.16700 A2 2.11468 -0.00040 -0.01004 -0.00011 -0.01011 2.10457 A3 2.00302 -0.00089 0.01448 -0.00603 0.00849 2.01151 A4 1.96306 0.00024 -0.00284 -0.00515 -0.00850 1.95455 A5 1.99236 -0.00152 -0.00576 -0.00738 -0.01302 1.97934 A6 1.84623 -0.00324 -0.01078 -0.01461 -0.02556 1.82067 A7 1.82831 -0.00035 -0.00030 -0.00090 -0.00135 1.82696 A8 1.95130 -0.00085 -0.00503 -0.01070 -0.01658 1.93472 A9 1.88361 0.00606 0.02647 0.04078 0.06730 1.95091 A10 1.91460 0.00116 0.00151 0.00648 0.00788 1.92248 A11 1.89759 0.00002 0.00013 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2.89968 D67 2.55931 0.00033 -0.00186 0.00741 0.00549 2.56481 D68 -0.62239 0.00012 -0.00212 0.00004 -0.00184 -0.62423 D69 -1.63524 -0.00100 -0.00016 -0.01384 -0.01404 -1.64928 D70 1.46624 -0.00121 -0.00042 -0.02120 -0.02138 1.44487 D71 0.40640 0.00036 0.00055 0.00210 0.00231 0.40871 D72 -2.77531 0.00016 0.00029 -0.00527 -0.00503 -2.78033 D73 1.08755 -0.00205 -0.00870 -0.01035 -0.01927 1.06828 D74 -0.98229 0.00131 -0.00054 0.01786 0.01715 -0.96514 D75 -3.10685 0.00351 0.00207 0.04023 0.04188 -3.06497 D76 -1.02864 -0.00009 0.00162 -0.00298 -0.00150 -1.03014 D77 -3.09849 0.00328 0.00977 0.02522 0.03492 -3.06356 D78 1.06014 0.00548 0.01238 0.04760 0.05966 1.11980 D79 3.12040 -0.00707 -0.01408 -0.05648 -0.07036 3.05004 D80 1.05056 -0.00370 -0.00592 -0.02828 -0.03394 1.01662 D81 -1.07400 -0.00150 -0.00331 -0.00590 -0.00921 -1.08321 D82 0.37376 0.00106 -0.00595 -0.00274 -0.00852 0.36524 D83 -1.74237 0.00282 0.01103 0.01950 0.03177 -1.71061 D84 2.61483 -0.00717 0.01193 -0.04790 -0.03760 2.57723 D85 1.24513 0.00325 0.00696 0.06809 0.07386 1.31899 D86 -2.95254 -0.00171 -0.00003 0.01521 0.01449 -2.93805 D87 -0.95826 0.00555 0.00593 0.07531 0.08312 -0.87514 D88 0.55060 0.00198 0.00934 0.02294 0.03221 0.58282 D89 2.62369 0.00076 0.00313 0.00481 0.00812 2.63180 D90 -1.61578 0.00234 0.00616 0.02586 0.03209 -1.58370 D91 2.60626 0.00022 0.00265 0.00444 0.00701 2.61327 D92 -1.60384 -0.00099 -0.00356 -0.01369 -0.01708 -1.62093 D93 0.43987 0.00058 -0.00053 0.00736 0.00688 0.44675 D94 -1.56186 0.00114 0.00291 0.00800 0.01035 -1.55151 D95 0.51122 -0.00008 -0.00330 -0.01014 -0.01375 0.49748 D96 2.55494 0.00150 -0.00028 0.01092 0.01022 2.56516 D97 1.95742 -0.00346 -0.00936 -0.05791 -0.06715 1.89027 D98 -2.21723 -0.00100 -0.00242 -0.02993 -0.03249 -2.24972 D99 -0.12832 -0.00134 -0.00516 -0.03475 -0.03988 -0.16820 D100 -1.65599 0.00049 -0.00171 -0.00681 -0.00832 -1.66430 D101 0.43171 0.00088 -0.00281 -0.00809 -0.01085 0.42086 D102 2.52215 -0.00001 -0.00504 -0.00732 -0.01228 2.50987 D103 2.55796 0.00204 0.00771 0.02155 0.02935 2.58731 D104 -1.63753 0.00243 0.00662 0.02028 0.02681 -1.61071 D105 0.45292 0.00154 0.00438 0.02104 0.02538 0.47830 D106 0.44195 0.00041 0.00171 -0.00198 -0.00020 0.44175 D107 2.52965 0.00080 0.00061 -0.00326 -0.00274 2.52691 D108 -1.66310 -0.00009 -0.00162 -0.00249 -0.00416 -1.66726 D109 2.59538 0.00035 0.00229 -0.00490 -0.00272 2.59265 D110 0.44299 -0.00102 -0.00209 -0.00980 -0.01179 0.43120 D111 -1.66176 -0.00074 -0.00362 -0.01589 -0.01950 -1.68126 D112 2.32773 0.00902 -0.03001 0.26610 0.23636 2.56408 D113 -1.89400 0.00894 -0.02978 0.25470 0.22475 -1.66925 D114 0.25565 0.00562 -0.01408 0.20394 0.18977 0.44542 D115 -0.08530 -0.00050 0.00098 -0.01033 -0.00976 -0.09506 D116 3.09484 0.00016 0.00216 -0.00110 0.00148 3.09632 D117 -3.09215 -0.00192 0.01425 -0.04142 -0.02735 -3.11949 D118 1.10967 0.00115 0.00081 -0.00481 -0.00389 1.10577 D119 -1.00977 0.00129 -0.00084 0.00408 0.00339 -1.00637 D120 1.10027 -0.00118 0.01601 -0.03177 -0.01584 1.08443 D121 -0.98110 0.00189 0.00257 0.00484 0.00761 -0.97349 D122 -3.10053 0.00204 0.00092 0.01373 0.01490 -3.08563 D123 -1.00638 -0.00321 0.00658 -0.05378 -0.04722 -1.05360 D124 -3.08775 -0.00014 -0.00687 -0.01717 -0.02377 -3.11152 D125 1.07601 0.00001 -0.00851 -0.00828 -0.01648 1.05952 D126 1.26981 0.00097 0.01040 0.02409 0.03488 1.30469 D127 -0.81143 0.00189 0.00866 0.03186 0.04067 -0.77077 D128 -2.87027 0.00616 0.00505 0.07090 0.07610 -2.79416 D129 2.40824 -0.00089 0.00037 -0.01481 -0.01441 2.39382 D130 -0.79277 -0.00190 0.00337 -0.04965 -0.04567 -0.83843 D131 -1.77794 0.00024 -0.00448 -0.00597 -0.01083 -1.78877 D132 1.30424 -0.00077 -0.00148 -0.04081 -0.04208 1.26216 D133 0.30261 -0.00119 -0.00182 -0.02343 -0.02579 0.27682 D134 -2.89839 -0.00220 0.00118 -0.05827 -0.05704 -2.95543 D135 1.63176 -0.00126 -0.00580 -0.01627 -0.02195 1.60981 D136 -0.45069 0.00104 0.00294 0.00660 0.00975 -0.44094 D137 -2.55498 0.00010 0.00140 -0.00659 -0.00499 -2.55997 D138 -0.45497 0.00048 0.00463 0.00376 0.00796 -0.44700 D139 -2.53742 0.00279 0.01338 0.02663 0.03966 -2.49776 D140 1.64148 0.00184 0.01183 0.01343 0.02492 1.66640 D141 -2.51050 -0.00548 -0.03206 -0.05310 -0.08513 -2.59563 D142 1.69023 -0.00318 -0.02331 -0.03023 -0.05343 1.63680 D143 -0.41406 -0.00412 -0.02486 -0.04342 -0.06817 -0.48223 D144 -0.49250 -0.00305 -0.01057 -0.02905 -0.03977 -0.53227 D145 -2.64838 -0.00074 0.00270 -0.00590 -0.00305 -2.65143 D146 1.56605 0.00203 0.00560 0.02015 0.02571 1.59177 D147 -2.37240 0.00236 0.02194 0.01590 0.03899 -2.33341 D148 -0.22141 -0.00019 0.00166 -0.00636 -0.00372 -0.22513 D149 1.77516 -0.00001 0.01378 -0.00895 0.00270 1.77786 D150 0.65337 0.00047 0.00418 0.01411 0.01827 0.67164 D151 2.75638 0.00053 0.00090 0.00309 0.00423 2.76061 D152 -1.56117 0.00211 -0.00092 0.01640 0.01526 -1.54591 D153 2.73713 -0.00085 -0.00003 0.00047 0.00051 2.73764 D154 -1.44304 -0.00079 -0.00331 -0.01055 -0.01354 -1.45657 D155 0.52260 0.00079 -0.00513 0.00275 -0.00251 0.52009 D156 -1.49321 -0.00102 -0.00143 0.00169 0.00021 -1.49300 D157 0.60980 -0.00096 -0.00471 -0.00933 -0.01383 0.59597 D158 2.57544 0.00062 -0.00653 0.00397 -0.00280 2.57264 D159 1.06503 0.00015 -0.00297 0.00377 0.00063 1.06566 D160 -3.03736 0.00054 0.00350 0.00532 0.00899 -3.02837 D161 -1.01435 -0.00082 -0.00398 -0.00731 -0.01130 -1.02565 D162 -1.98119 -0.00210 0.00155 -0.01594 -0.01412 -1.99530 D163 0.04817 -0.00099 -0.00612 -0.01329 -0.01918 0.02900 D164 2.15512 0.00014 -0.00965 0.01448 0.00479 2.15991 D165 2.22750 0.00017 0.01218 0.01042 0.02283 2.25033 D166 -2.02633 0.00128 0.00450 0.01306 0.01777 -2.00856 D167 0.08062 0.00242 0.00097 0.04083 0.04174 0.12236 D168 0.21791 0.00113 0.00715 0.01607 0.02329 0.24120 D169 2.24727 0.00224 -0.00053 0.01871 0.01823 2.26550 D170 -1.92897 0.00337 -0.00405 0.04648 0.04220 -1.88677 D171 1.37577 0.00290 0.01247 0.05232 0.06445 1.44021 D172 -0.86507 0.00193 0.01040 0.03971 0.05019 -0.81487 D173 -2.92316 0.00218 0.00400 0.04560 0.04985 -2.87331 D174 2.77448 0.00233 0.00027 0.05986 0.06030 2.83478 D175 -1.40638 0.00347 0.00444 0.06807 0.07219 -1.33419 D176 0.71000 0.00096 0.00081 0.04068 0.04164 0.75164 D177 -3.13015 -0.00155 -0.00239 -0.03159 -0.03483 3.11821 D178 0.06796 -0.00002 -0.00380 0.00419 0.00123 0.06920 D179 3.11538 -0.00002 0.00050 -0.00040 0.00008 3.11546 D180 -1.08159 0.00045 0.00164 0.00373 0.00550 -1.07609 D181 1.03242 -0.00032 -0.00035 -0.00301 -0.00346 1.02896 D182 -2.46037 -0.00030 0.00707 0.00135 0.00842 -2.45194 D183 1.68859 0.00136 0.00146 0.01616 0.01755 1.70613 D184 -0.39970 0.00093 0.00379 0.01245 0.01630 -0.38341 D185 1.80529 -0.00073 0.00486 -0.00576 -0.00092 1.80437 D186 -0.32894 0.00093 -0.00075 0.00905 0.00820 -0.32074 D187 -2.41723 0.00050 0.00158 0.00534 0.00695 -2.41027 D188 -0.41815 -0.00205 -0.00137 -0.01938 -0.02070 -0.43886 D189 -2.55239 -0.00040 -0.00699 -0.00457 -0.01158 -2.56396 D190 1.64251 -0.00082 -0.00465 -0.00828 -0.01283 1.62968 D191 -0.74014 -0.00073 0.00214 -0.00352 -0.00135 -0.74149 D192 -2.80683 0.00047 0.00475 0.00653 0.01146 -2.79538 D193 1.45456 0.00026 0.00661 0.00467 0.01123 1.46579 D194 1.94802 0.00205 0.01070 0.04084 0.05148 1.99950 D195 -1.17841 0.00181 0.00825 0.03877 0.04706 -1.13136 D196 -2.26880 0.00022 0.00341 0.01770 0.02116 -2.24764 D197 0.88795 -0.00002 0.00096 0.01563 0.01674 0.90469 D198 -0.27346 0.00213 0.00778 0.03497 0.04261 -0.23085 D199 2.88329 0.00189 0.00532 0.03290 0.03819 2.92148 D200 1.89177 -0.00159 -0.00737 -0.02601 -0.03328 1.85849 D201 -0.21106 -0.00025 -0.00181 -0.00991 -0.01167 -0.22273 D202 -2.32829 -0.00097 -0.00429 -0.01738 -0.02149 -2.34979 D203 -0.27913 0.00078 0.00339 -0.00071 0.00258 -0.27655 D204 -2.38195 0.00212 0.00895 0.01539 0.02419 -2.35776 D205 1.78400 0.00140 0.00647 0.00792 0.01437 1.79836 D206 -2.30765 -0.00443 -0.02087 -0.05096 -0.07168 -2.37933 D207 1.87271 -0.00308 -0.01531 -0.03486 -0.05008 1.82264 D208 -0.24452 -0.00380 -0.01779 -0.04233 -0.05990 -0.30442 D209 1.07893 -0.00102 -0.00628 -0.00544 -0.01156 1.06738 D210 -1.11157 0.00098 0.00348 0.01936 0.02284 -1.08873 D211 -3.10342 -0.00027 0.00341 0.01341 0.01717 -3.08625 D212 1.19883 -0.00057 -0.00057 -0.01436 -0.01464 1.18419 D213 -2.93862 -0.00257 -0.00928 -0.03765 -0.04663 -2.98526 D214 -0.89702 -0.00128 -0.00592 -0.03373 -0.04025 -0.93728 D215 -0.71612 0.00030 0.00228 0.00942 0.01180 -0.70432 D216 1.35790 -0.00013 -0.00139 -0.00160 -0.00297 1.35493 D217 -2.88349 0.00061 -0.00124 0.00879 0.00752 -2.87597 D218 1.38823 -0.00093 -0.00178 -0.00772 -0.00940 1.37882 D219 -2.82095 -0.00136 -0.00545 -0.01874 -0.02417 -2.84512 D220 -0.77915 -0.00062 -0.00530 -0.00835 -0.01368 -0.79283 D221 -2.81905 -0.00101 -0.00445 -0.00545 -0.00977 -2.82882 D222 -0.74504 -0.00143 -0.00811 -0.01647 -0.02454 -0.76958 D223 1.29676 -0.00070 -0.00796 -0.00608 -0.01405 1.28271 D224 1.04220 -0.00124 -0.00654 -0.02105 -0.02761 1.01459 D225 -3.12524 -0.00024 -0.00002 -0.01030 -0.01025 -3.13549 D226 -1.06361 -0.00125 -0.00683 -0.01831 -0.02520 -1.08881 D227 -1.02984 -0.00292 -0.01029 -0.02955 -0.03973 -1.06957 D228 1.04107 -0.00087 -0.00371 -0.01368 -0.01744 1.02362 D229 3.13500 -0.00037 -0.00513 -0.00234 -0.00758 3.12742 D230 -3.10502 -0.00074 -0.00117 -0.00544 -0.00647 -3.11149 D231 -1.03411 0.00131 0.00541 0.01043 0.01582 -1.01829 D232 1.05983 0.00181 0.00398 0.02177 0.02568 1.08551 D233 1.17207 -0.00224 -0.00463 -0.02581 -0.03032 1.14175 D234 -3.04021 -0.00019 0.00195 -0.00994 -0.00803 -3.04824 D235 -0.94627 0.00031 0.00052 0.00140 0.00183 -0.94444 D236 0.60194 0.00313 0.01209 0.04811 0.06016 0.66210 D237 -1.56755 0.00180 0.00521 0.04102 0.04626 -1.52129 D238 2.67585 0.00127 0.00449 0.03390 0.03840 2.71425 D239 -3.12596 -0.00008 -0.00145 -0.00122 -0.00281 -3.12877 D240 0.00101 -0.00003 0.00045 -0.00003 0.00056 0.00157 D241 -1.01609 0.00061 0.00197 0.01006 0.01209 -1.00400 D242 1.10173 0.00030 0.00163 0.00716 0.00867 1.11040 D243 -3.10105 0.00031 0.00157 0.00730 0.00894 -3.09211 Item Value Threshold Converged? Maximum Force 0.017201 0.000450 NO RMS Force 0.003770 0.000300 NO Maximum Displacement 1.390828 0.001800 NO RMS Displacement 0.419249 0.001200 NO Predicted change in Energy=-3.347478D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:29:51 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.215702 -0.216753 -1.074092 2 6 0 5.616362 0.210442 0.681592 3 6 0 5.684292 1.688644 0.282137 4 6 0 5.782484 1.820316 -1.247881 5 6 0 6.833365 0.864520 -1.761958 6 1 0 6.574793 2.123492 0.723607 7 1 0 4.816334 1.552500 -1.664807 8 1 0 7.278368 1.054127 -2.723599 9 1 0 5.679721 0.078181 1.744787 10 8 0 6.699889 -0.576070 0.150803 11 8 0 4.357757 -0.228154 0.191824 12 8 0 4.597723 2.378303 0.862550 13 1 0 3.788325 2.007418 0.471277 14 8 0 5.999473 3.156084 -1.687062 15 1 0 6.819238 3.481223 -1.275177 16 6 0 8.254987 -1.146643 -1.628854 17 8 0 9.134469 -1.731528 -0.784377 18 8 0 8.297934 -1.336518 -2.816728 19 6 0 9.202802 -1.477872 0.634078 20 1 0 10.138434 -1.906736 0.958647 21 1 0 9.207231 -0.416324 0.857340 22 1 0 8.388054 -1.948091 1.166094 23 6 0 2.738447 -1.200282 1.714386 24 6 0 1.302519 -0.638500 -0.190398 25 6 0 1.673131 -2.062336 -0.603899 26 6 0 3.205117 -2.283159 -0.491432 27 6 0 3.839066 -1.470848 0.688991 28 1 0 2.315068 -2.161301 2.004650 29 1 0 1.410304 -2.166529 -1.645537 30 1 0 3.341151 -3.340441 -0.275861 31 1 0 4.634992 -2.027885 1.158728 32 1 0 1.803208 0.041323 -0.866538 33 8 0 1.711091 -0.376239 1.151763 34 8 0 -0.072422 -0.350091 -0.388797 35 8 0 0.952037 -3.002758 0.199764 36 1 0 0.280300 -3.409911 -0.370561 37 8 0 3.759238 -1.944575 -1.751918 38 1 0 4.652592 -1.587998 -1.625408 39 6 0 3.244599 -0.531943 2.992723 40 8 0 2.378758 0.304709 3.556643 41 8 0 4.327688 -0.811363 3.444008 42 6 0 -2.181220 0.180507 0.591773 43 6 0 -3.578444 -0.760609 -1.101175 44 6 0 -3.156428 -2.121720 -0.462013 45 6 0 -1.659382 -2.205603 -0.080254 46 6 0 -1.061360 -0.873673 0.512093 47 1 0 -2.948756 -0.160864 1.283413 48 1 0 -3.322500 -2.898997 -1.203260 49 1 0 -1.617407 -2.980949 0.664351 50 1 0 -0.635449 -1.067351 1.478724 51 1 0 -3.508471 -0.795907 -2.176290 52 8 0 -2.738510 0.321176 -0.711916 53 8 0 -4.930763 -0.502198 -0.746859 54 8 0 -3.891232 -2.401859 0.721067 55 1 0 -4.827021 -2.451311 0.453731 56 8 0 -0.847198 -2.680738 -1.154356 57 1 0 -0.661663 -1.916986 -1.728590 58 6 0 -1.727917 1.539213 1.112529 59 8 0 -2.245237 2.555859 0.416002 60 8 0 -1.057216 1.664346 2.106549 61 6 0 -1.872913 3.869454 0.885285 62 1 0 -2.342279 4.567731 0.212078 63 1 0 -2.219733 4.028644 1.898547 64 1 0 -0.797803 3.991093 0.863613 65 6 0 -7.285202 -0.284357 -1.284360 66 6 0 -7.112053 1.836426 -0.099498 67 6 0 -5.854563 2.304685 -0.920906 68 6 0 -5.593261 1.405730 -2.132560 69 6 0 -5.822821 -0.070213 -1.782195 70 1 0 -7.872495 -0.645657 -2.115376 71 1 0 -4.983568 2.258745 -0.270145 72 1 0 -6.307928 1.691620 -2.893848 73 1 0 -5.641716 -0.668634 -2.668144 74 1 0 -6.830223 1.368640 0.830670 75 8 0 -7.907938 0.925553 -0.878119 76 8 0 -7.907816 2.921817 0.263358 77 1 0 -8.277050 3.252326 -0.575071 78 8 0 -6.032626 3.622436 -1.430178 79 1 0 -6.193343 4.198152 -0.663544 80 8 0 -4.302218 1.569044 -2.699802 81 1 0 -3.661616 1.704845 -1.978364 82 6 0 -7.325101 -1.394355 -0.224291 83 8 0 -7.684046 -0.930502 0.975876 84 8 0 -7.044371 -2.540671 -0.487657 85 1 0 1.568280 0.426541 3.005311 86 6 0 -7.731020 -1.906103 2.035544 87 1 0 -8.408611 -2.711644 1.784261 88 1 0 -6.749308 -2.320588 2.227930 89 1 0 -8.082386 -1.377483 2.906376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1278949 0.0227096 0.0218499 Leave Link 202 at Thu Mar 27 10:29:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7755.4999333931 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 10:29:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:29:53 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:29:53 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.031164 -0.009526 0.003597 Rot= 0.999993 -0.003590 -0.000533 -0.000920 Ang= -0.43 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.84487197353 Leave Link 401 at Thu Mar 27 10:29:59 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.33223963400 DIIS: error= 8.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.33223963400 IErMin= 1 ErrMin= 8.02D-03 ErrMax= 8.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-01 BMatP= 3.36D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.337 Goal= None Shift= 0.000 GapD= 1.337 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.13D-03 MaxDP=5.11D-02 OVMax= 6.29D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.12D-03 CP: 9.92D-01 E= -2856.90668066004 Delta-E= -0.574441026041 Rises=F Damp=F DIIS: error= 2.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.90668066004 IErMin= 2 ErrMin= 2.93D-03 ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 3.36D-01 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: -0.162D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.157D-01 0.102D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=3.75D-02 DE=-5.74D-01 OVMax= 4.37D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.85D-04 CP: 9.91D-01 1.04D+00 E= -2856.89416590097 Delta-E= 0.012514759066 Rises=F Damp=F DIIS: error= 5.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.90668066004 IErMin= 2 ErrMin= 2.93D-03 ErrMax= 5.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-02 BMatP= 1.25D-02 IDIUse=3 WtCom= 1.16D-01 WtEn= 8.84D-01 Coeff-Com: -0.452D-01 0.662D+00 0.384D+00 Coeff-En: 0.000D+00 0.669D+00 0.331D+00 Coeff: -0.526D-02 0.668D+00 0.337D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.72D-04 MaxDP=2.85D-02 DE= 1.25D-02 OVMax= 3.15D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.92D-05 CP: 9.91D-01 1.07D+00 4.40D-01 E= -2856.91862465666 Delta-E= -0.024458755688 Rises=F Damp=F DIIS: error= 5.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.91862465666 IErMin= 4 ErrMin= 5.85D-04 ErrMax= 5.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-04 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.85D-03 Coeff-Com: -0.217D-01 0.259D+00 0.148D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.216D-01 0.258D+00 0.147D+00 0.616D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=4.22D-03 DE=-2.45D-02 OVMax= 6.69D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.92D-05 CP: 9.91D-01 1.07D+00 4.35D-01 7.25D-01 E= -2856.91883121375 Delta-E= -0.000206557086 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.91883121375 IErMin= 5 ErrMin= 4.42D-04 ErrMax= 4.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 4.47D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 Coeff-Com: -0.638D-02 0.601D-01 0.326D-01 0.409D+00 0.504D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.325D+00 0.675D+00 Coeff: -0.635D-02 0.599D-01 0.324D-01 0.409D+00 0.505D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.98D-03 DE=-2.07D-04 OVMax= 3.20D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 7.87D-06 CP: 9.91D-01 1.07D+00 4.36D-01 8.33D-01 6.27D-01 E= -2856.91898878142 Delta-E= -0.000157567672 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.91898878142 IErMin= 6 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-06 BMatP= 2.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.644D-02 0.335D-02 0.132D+00 0.217D+00 0.642D+00 Coeff: -0.117D-02 0.644D-02 0.335D-02 0.132D+00 0.217D+00 0.642D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=3.10D-04 DE=-1.58D-04 OVMax= 3.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.91921658836 Delta-E= -0.000227806942 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91921658836 IErMin= 1 ErrMin= 6.76D-05 ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-06 BMatP= 7.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=3.10D-04 DE=-2.28D-04 OVMax= 3.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.91922147537 Delta-E= -0.000004887008 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.91922147537 IErMin= 2 ErrMin= 3.54D-05 ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 7.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D+00 0.689D+00 Coeff: 0.311D+00 0.689D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=4.08D-04 DE=-4.89D-06 OVMax= 5.34D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.45D-06 CP: 1.00D+00 9.92D-01 E= -2856.91922153986 Delta-E= -0.000000064485 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.91922153986 IErMin= 2 ErrMin= 3.54D-05 ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 2.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01 0.498D+00 0.488D+00 Coeff: 0.141D-01 0.498D+00 0.488D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.80D-04 DE=-6.45D-08 OVMax= 4.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.42D-07 CP: 1.00D+00 1.00D+00 5.10D-01 E= -2856.91922356532 Delta-E= -0.000002025468 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.91922356532 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 2.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-02 0.296D+00 0.321D+00 0.388D+00 Coeff: -0.470D-02 0.296D+00 0.321D+00 0.388D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=5.77D-05 DE=-2.03D-06 OVMax= 1.17D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.00D+00 5.23D-01 4.15D-01 E= -2856.91922370994 Delta-E= -0.000000144621 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.91922370994 IErMin= 5 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.155D+00 0.170D+00 0.222D+00 0.456D+00 Coeff: -0.309D-02 0.155D+00 0.170D+00 0.222D+00 0.456D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=7.49D-06 DE=-1.45D-07 OVMax= 1.35D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.12D-08 CP: 1.00D+00 1.00D+00 5.22D-01 4.27D-01 7.42D-01 E= -2856.91922371199 Delta-E= -0.000000002045 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.91922371199 IErMin= 6 ErrMin= 4.00D-07 ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-03 0.271D-01 0.303D-01 0.445D-01 0.210D+00 0.689D+00 Coeff: -0.699D-03 0.271D-01 0.303D-01 0.445D-01 0.210D+00 0.689D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.43D-06 DE=-2.04D-09 OVMax= 3.74D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.01D+00 5.22D-01 4.29D-01 7.93D-01 CP: 8.34D-01 E= -2856.91922371237 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.91922371237 IErMin= 7 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.228D-02 0.285D-02 0.695D-02 0.889D-01 0.442D+00 Coeff-Com: 0.457D+00 Coeff: -0.149D-03 0.228D-02 0.285D-02 0.695D-02 0.889D-01 0.442D+00 Coeff: 0.457D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.14D-09 MaxDP=1.58D-06 DE=-3.77D-10 OVMax= 2.28D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.85D-09 CP: 1.00D+00 1.01D+00 5.22D-01 4.30D-01 8.00D-01 CP: 8.84D-01 5.85D-01 E= -2856.91922371244 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.91922371244 IErMin= 8 ErrMin= 6.98D-08 ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-12 BMatP= 5.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-04-0.352D-02-0.376D-02-0.394D-02 0.135D-01 0.133D+00 Coeff-Com: 0.265D+00 0.600D+00 Coeff: 0.355D-04-0.352D-02-0.376D-02-0.394D-02 0.135D-01 0.133D+00 Coeff: 0.265D+00 0.600D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=3.96D-07 DE=-7.28D-11 OVMax= 5.68D-07 SCF Done: E(RB3LYP) = -2856.91922371 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0085 KE= 2.832955237670D+03 PE=-2.220344416584D+04 EE= 8.758069771065D+03 Leave Link 502 at Thu Mar 27 10:33:26 2014, MaxMem= 1048576000 cpu: 1647.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 10:33:26 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 10:33:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 10:34:20 2014, MaxMem= 1048576000 cpu: 430.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.87902697D+00 2.36525012D-01 9.61511856D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002763909 0.001840749 0.003284361 2 6 -0.002213937 0.000257421 -0.014068444 3 6 -0.005093487 -0.000233904 -0.000419991 4 6 0.007188564 0.002731458 0.001500631 5 6 -0.005169054 0.003111369 0.004029677 6 1 0.007179996 0.002317450 0.003557930 7 1 -0.006906427 -0.001763862 -0.004592088 8 1 0.001272618 0.000734683 -0.005230296 9 1 0.000634751 -0.002059554 0.011329556 10 8 -0.006672205 0.000901463 0.002754692 11 8 0.004221663 -0.003538897 -0.003489816 12 8 0.000356244 0.002090901 -0.002705740 13 1 0.000621016 -0.001053655 0.001825708 14 8 0.000924597 -0.000981442 0.002661806 15 1 -0.001372557 -0.001311691 -0.000946298 16 6 -0.004619569 0.004692265 0.014461431 17 8 0.000211623 -0.003859869 -0.003145617 18 8 0.008649061 -0.005965850 -0.008059614 19 6 -0.000414718 0.001719354 -0.005890328 20 1 0.008178447 -0.003857230 -0.000197392 21 1 -0.000300564 0.006228035 -0.000382140 22 1 -0.005596176 -0.003645824 0.001313369 23 6 0.000275084 0.000564809 -0.007314690 24 6 -0.001814622 -0.013315285 0.002572346 25 6 -0.000403620 -0.006879500 0.015864364 26 6 -0.000018309 0.008619640 -0.002882011 27 6 -0.007307700 0.004081669 -0.003127336 28 1 -0.002988916 -0.006661211 0.001704919 29 1 0.001828053 -0.002841735 -0.009962140 30 1 0.001229553 -0.007124551 0.001861307 31 1 0.006611676 -0.005804390 0.003141125 32 1 0.004289951 0.008848024 -0.003317889 33 8 -0.008581481 0.007694780 0.000945413 34 8 0.001614313 0.007126836 0.007755167 35 8 0.044831533 -0.002019190 0.023640857 36 1 0.006825068 0.003975111 -0.002219556 37 8 -0.000548284 -0.000477018 0.001015221 38 1 -0.000782672 0.000752820 0.001060227 39 6 -0.010169292 -0.002421490 -0.015836839 40 8 -0.004874441 0.007576189 0.008799865 41 8 0.004136694 0.002642939 0.009508637 42 6 0.004620705 0.000470004 -0.007231715 43 6 -0.002067705 0.000773762 0.008812156 44 6 0.000553425 0.006168668 0.000602731 45 6 -0.002945459 0.008376506 -0.002926973 46 6 -0.003896366 -0.000619797 -0.010672074 47 1 -0.003696972 -0.003998928 0.005305263 48 1 -0.002687744 -0.005162325 -0.005411804 49 1 0.001344999 -0.006463352 0.008697142 50 1 0.005463134 0.000591862 0.009607549 51 1 0.003149118 -0.000904750 -0.009268837 52 8 -0.005256513 -0.005203639 -0.003238789 53 8 0.004583020 -0.003221803 0.004807811 54 8 0.000745790 0.000612692 -0.000621227 55 1 0.000643793 0.001236599 0.000427003 56 8 -0.051672251 0.007421920 -0.030101582 57 1 0.000988265 -0.000679363 0.001675883 58 6 -0.005467925 -0.005432293 -0.004684379 59 8 0.000935843 0.005546465 -0.002416849 60 8 0.010108084 -0.000600069 0.008870253 61 6 -0.000596674 -0.004392367 0.000008109 62 1 -0.004417653 0.004211709 -0.006243065 63 1 -0.002839704 -0.000365948 0.006558221 64 1 0.007187941 -0.000485031 -0.000672816 65 6 0.007930973 0.008693286 0.008891619 66 6 0.002644986 -0.000060790 -0.008970449 67 6 -0.005444640 0.001445735 -0.003643852 68 6 0.006356793 -0.003995369 0.005070262 69 6 -0.001238075 0.004189727 0.005728429 70 1 -0.005811242 -0.002187382 -0.007403570 71 1 0.005182251 0.001014200 0.005574801 72 1 -0.005318738 0.001429647 -0.007158480 73 1 0.000149128 -0.004916684 -0.006108801 74 1 0.004873134 -0.005752456 0.007039366 75 8 -0.001512413 0.003926439 0.000936468 76 8 -0.002646268 -0.004883185 -0.005233963 77 1 -0.000002707 0.003378101 0.000315326 78 8 -0.000795004 -0.000374341 0.001424622 79 1 -0.000186912 -0.000920493 -0.000444277 80 8 -0.002664365 0.005176338 -0.000282794 81 1 -0.000215092 -0.002062881 0.000189845 82 6 -0.000843239 0.012445094 -0.003884413 83 8 -0.000132349 -0.004685465 0.003272673 84 8 0.002853640 -0.009454713 0.002714002 85 1 0.010062842 -0.003219953 -0.000486797 86 6 -0.000275041 0.001545212 -0.003434656 87 1 -0.004646881 -0.004805317 -0.002761851 88 1 0.007533137 -0.001733720 -0.000129201 89 1 -0.003101637 0.005236632 0.006103292 ------------------------------------------------------------------- Cartesian Forces: Max 0.051672251 RMS 0.006940994 Leave Link 716 at Thu Mar 27 10:34:20 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110021735 RMS 0.012788489 Search for a local minimum. Step number 3 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12788D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.71D-02 DEPred=-3.35D-02 R=-5.11D-01 Trust test=-5.11D-01 RLast= 7.36D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56678. Iteration 1 RMS(Cart)= 0.20724695 RMS(Int)= 0.00475480 Iteration 2 RMS(Cart)= 0.03262167 RMS(Int)= 0.00011720 Iteration 3 RMS(Cart)= 0.00025940 RMS(Int)= 0.00007505 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007505 ITry= 1 IFail=0 DXMaxC= 7.91D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52722 0.00385 0.00411 0.00000 0.00410 2.53132 R2 2.60175 0.00130 0.00663 0.00000 0.00663 2.60838 R3 2.83621 0.00785 -0.00960 0.00000 -0.00960 2.82661 R4 2.89644 0.00226 0.00489 0.00000 0.00490 2.90134 R5 2.02817 0.01151 0.03758 0.00000 0.03758 2.06575 R6 2.72171 -0.00495 -0.00953 0.00000 -0.00953 2.71218 R7 2.68336 -0.00432 0.00125 0.00000 0.00125 2.68461 R8 2.90793 0.00030 0.00024 0.00000 0.00023 2.90816 R9 2.05014 0.00827 0.02783 0.00000 0.02783 2.07797 R10 2.66789 -0.00061 -0.00440 0.00000 -0.00440 2.66349 R11 2.85478 -0.00252 -0.01231 0.00000 -0.01232 2.84247 R12 2.05190 0.00835 0.03165 0.00000 0.03165 2.08354 R13 2.68862 -0.00275 -0.00775 0.00000 -0.00775 2.68088 R14 2.03418 0.00533 0.01661 0.00000 0.01661 2.05079 R15 2.71260 -0.00120 -0.00280 0.00000 -0.00280 2.70980 R16 1.83778 -0.00085 -0.00302 0.00000 -0.00302 1.83476 R17 1.83933 -0.00200 -0.00498 0.00000 -0.00498 1.83435 R18 2.55548 -0.00236 0.01534 0.00000 0.01534 2.57082 R19 2.27470 0.00921 0.01968 0.00000 0.01968 2.29438 R20 2.72607 -0.00491 -0.00827 0.00000 -0.00827 2.71781 R21 2.03940 0.00856 0.02721 0.00000 0.02721 2.06660 R22 2.04994 0.00601 0.01986 0.00000 0.01986 2.06980 R23 2.04227 0.00645 0.02292 0.00000 0.02292 2.06519 R24 2.88826 0.00250 0.00509 0.00000 0.00509 2.89334 R25 2.05890 0.00749 0.02817 0.00000 0.02817 2.08707 R26 2.70637 -0.00599 -0.00690 0.00000 -0.00691 2.69946 R27 2.88888 0.00339 -0.01437 0.00000 -0.01437 2.87451 R28 2.88803 0.02310 0.00969 0.00000 0.00971 2.89774 R29 2.04406 0.00962 0.03345 0.00000 0.03345 2.07752 R30 2.69715 -0.00188 -0.00418 0.00000 -0.00419 2.69297 R31 2.68115 0.04436 -0.00285 0.00000 -0.00285 2.67830 R32 2.93267 -0.00615 -0.00249 0.00000 -0.00249 2.93018 R33 2.03963 0.00944 0.03019 0.00000 0.03019 2.06982 R34 2.70584 -0.01527 -0.01138 0.00000 -0.01138 2.69445 R35 2.96099 -0.01219 -0.01293 0.00000 -0.01293 2.94806 R36 2.05522 0.00745 0.02706 0.00000 0.02706 2.08228 R37 2.67949 -0.00230 -0.00169 0.00000 -0.00169 2.67780 R38 2.03919 0.00924 0.03055 0.00000 0.03055 2.06974 R39 2.71473 0.01011 -0.00531 0.00000 -0.00531 2.70942 R40 1.83437 -0.00509 -0.00257 0.00000 -0.00257 1.83180 R41 1.83336 -0.00031 -0.00146 0.00000 -0.00146 1.83190 R42 2.51246 0.00289 0.01698 0.00000 0.01698 2.52945 R43 2.27931 0.00666 0.01991 0.00000 0.01991 2.29922 R44 1.86661 -0.00838 -0.00853 0.00000 -0.00853 1.85808 R45 2.91026 -0.00091 -0.00835 0.00000 -0.00833 2.90193 R46 2.05626 0.00723 0.02880 0.00000 0.02880 2.08505 R47 2.69242 0.00097 0.00188 0.00000 0.00190 2.69432 R48 2.88005 0.00060 -0.01182 0.00000 -0.01182 2.86823 R49 2.95139 -0.01313 -0.00954 0.00000 -0.00960 2.94179 R50 2.03706 0.00948 0.03150 0.00000 0.03150 2.06856 R51 2.69063 -0.01369 -0.00189 0.00000 -0.00195 2.68868 R52 2.68653 -0.00635 0.00307 0.00000 0.00307 2.68959 R53 2.92384 -0.00262 -0.00199 0.00000 -0.00197 2.92187 R54 2.05380 0.00779 0.02746 0.00000 0.02746 2.08126 R55 2.68454 -0.00124 -0.00280 0.00000 -0.00280 2.68174 R56 2.97747 0.03179 -0.01426 0.00000 -0.01420 2.96326 R57 2.03298 0.01073 0.03653 0.00000 0.03653 2.06951 R58 2.69847 -0.00969 -0.00986 0.00000 -0.00986 2.68861 R59 2.02940 0.01071 0.03226 0.00000 0.03226 2.06166 R60 2.70851 0.00068 0.00002 0.00000 0.00002 2.70853 R61 1.84150 -0.00080 -0.00251 0.00000 -0.00251 1.83899 R62 1.83944 -0.00134 -0.00375 0.00000 -0.00375 1.83568 R63 2.52570 0.00478 0.02010 0.00000 0.02010 2.54579 R64 2.27833 0.01287 0.01889 0.00000 0.01889 2.29723 R65 2.72827 -0.00122 -0.00874 0.00000 -0.00874 2.71953 R66 2.03626 0.00856 0.02684 0.00000 0.02684 2.06310 R67 2.04608 0.00699 0.02210 0.00000 0.02210 2.06818 R68 2.04504 0.00710 0.02234 0.00000 0.02234 2.06738 R69 2.94716 -0.00362 -0.00862 0.00000 -0.00860 2.93856 R70 2.04059 0.00959 0.03450 0.00000 0.03450 2.07509 R71 2.68362 -0.00378 -0.00541 0.00000 -0.00544 2.67818 R72 2.90147 0.00232 -0.01394 0.00000 -0.01394 2.88753 R73 2.97310 -0.00396 -0.01655 0.00000 -0.01658 2.95652 R74 2.03833 0.00984 0.03048 0.00000 0.03048 2.06882 R75 2.71843 -0.00581 -0.00379 0.00000 -0.00381 2.71463 R76 2.63410 -0.00094 0.00434 0.00000 0.00434 2.63844 R77 2.89351 0.00038 0.00347 0.00000 0.00347 2.89698 R78 2.05645 0.00744 0.02531 0.00000 0.02531 2.08175 R79 2.69081 -0.00143 -0.00391 0.00000 -0.00391 2.68690 R80 2.89927 0.00203 0.00659 0.00000 0.00664 2.90591 R81 2.04583 0.00892 0.03104 0.00000 0.03104 2.07688 R82 2.68263 -0.00223 -0.00850 0.00000 -0.00850 2.67413 R83 2.04912 0.00773 0.02709 0.00000 0.02709 2.07621 R84 1.84045 0.00088 -0.00354 0.00000 -0.00354 1.83691 R85 1.83703 -0.00087 -0.00319 0.00000 -0.00319 1.83383 R86 1.84119 -0.00029 -0.00307 0.00000 -0.00307 1.83812 R87 2.52433 0.00140 0.01818 0.00000 0.01818 2.54251 R88 2.28509 0.00903 0.01772 0.00000 0.01772 2.30282 R89 2.72337 -0.00031 -0.00700 0.00000 -0.00700 2.71637 R90 2.04507 0.00712 0.02225 0.00000 0.02225 2.06732 R91 2.04629 0.00747 0.02272 0.00000 0.02272 2.06901 R92 2.03639 0.00852 0.02647 0.00000 0.02647 2.06286 A1 2.16700 -0.00110 -0.00098 0.00000 -0.00094 2.16606 A2 2.10457 -0.00068 0.00573 0.00000 0.00571 2.11029 A3 2.01151 0.00178 -0.00481 0.00000 -0.00482 2.00669 A4 1.95455 -0.00106 0.00482 0.00000 0.00492 1.95947 A5 1.97934 0.00155 0.00738 0.00000 0.00736 1.98670 A6 1.82067 0.00425 0.01449 0.00000 0.01452 1.83519 A7 1.82696 -0.00005 0.00077 0.00000 0.00079 1.82775 A8 1.93472 0.00028 0.00940 0.00000 0.00956 1.94428 A9 1.95091 -0.00517 -0.03815 0.00000 -0.03816 1.91275 A10 1.92248 -0.00103 -0.00446 0.00000 -0.00444 1.91804 A11 1.89325 -0.00056 0.00246 0.00000 0.00247 1.89572 A12 1.90696 0.00196 0.00617 0.00000 0.00622 1.91318 A13 1.89434 0.00141 0.01505 0.00000 0.01505 1.90939 A14 1.99993 -0.00149 -0.01314 0.00000 -0.01316 1.98676 A15 1.84278 -0.00025 -0.00528 0.00000 -0.00532 1.83746 A16 1.90562 0.00030 0.00308 0.00000 0.00313 1.90875 A17 1.87958 0.00079 0.01147 0.00000 0.01146 1.89104 A18 1.97903 -0.00105 -0.00847 0.00000 -0.00848 1.97055 A19 1.90948 -0.00070 -0.00036 0.00000 -0.00033 1.90915 A20 1.96370 0.00057 -0.00269 0.00000 -0.00270 1.96100 A21 1.82218 0.00008 -0.00245 0.00000 -0.00247 1.81971 A22 2.13576 0.00030 -0.00151 0.00000 -0.00148 2.13428 A23 2.07570 0.00026 0.01437 0.00000 0.01436 2.09006 A24 2.07160 -0.00056 -0.01303 0.00000 -0.01304 2.05857 A25 2.05693 -0.00021 -0.00063 0.00000 -0.00057 2.05636 A26 2.05807 -0.00275 -0.01523 0.00000 -0.01523 2.04284 A27 1.86382 0.00000 0.00636 0.00000 0.00636 1.87018 A28 1.88751 -0.00102 -0.00124 0.00000 -0.00124 1.88628 A29 2.08002 0.01096 0.04142 0.00000 0.04143 2.12145 A30 2.07968 0.00520 0.01792 0.00000 0.01794 2.09762 A31 2.12331 -0.01618 -0.05966 0.00000 -0.05965 2.06366 A32 2.17583 0.00405 -0.00897 0.00000 -0.00897 2.16686 A33 1.84098 -0.00347 -0.01240 0.00000 -0.01236 1.82862 A34 1.95480 -0.00127 -0.00395 0.00000 -0.00393 1.95087 A35 1.95178 -0.00207 -0.00913 0.00000 -0.00909 1.94268 A36 1.90016 0.00215 0.01065 0.00000 0.01067 1.91083 A37 1.90990 0.00259 0.00618 0.00000 0.00623 1.91613 A38 1.90449 0.00214 0.00842 0.00000 0.00844 1.91294 A39 1.87803 0.00477 0.00553 0.00000 0.00552 1.88355 A40 1.93357 -0.00280 0.00902 0.00000 0.00903 1.94260 A41 1.98229 0.00054 -0.00325 0.00000 -0.00322 1.97907 A42 1.91073 0.00249 -0.00521 0.00000 -0.00517 1.90557 A43 1.86659 -0.00098 0.00916 0.00000 0.00917 1.87577 A44 1.89069 -0.00375 -0.01533 0.00000 -0.01536 1.87533 A45 1.87986 -0.00361 0.01205 0.00000 0.01225 1.89211 A46 1.93500 -0.02512 0.02168 0.00000 0.02150 1.95650 A47 1.96769 0.11002 0.03832 0.00000 0.03823 2.00592 A48 1.91752 0.00540 -0.00923 0.00000 -0.00884 1.90868 A49 1.80638 -0.03910 -0.00099 0.00000 -0.00020 1.80617 A50 1.95148 -0.04811 -0.06444 0.00000 -0.06431 1.88717 A51 1.93088 0.01320 -0.00437 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3.11542 D180 -1.07609 -0.00005 -0.00312 0.00000 -0.00315 -1.07923 D181 1.02896 0.00009 0.00196 0.00000 0.00198 1.03094 D182 -2.45194 0.00155 -0.00477 0.00000 -0.00477 -2.45672 D183 1.70613 -0.00039 -0.00995 0.00000 -0.00993 1.69621 D184 -0.38341 -0.00043 -0.00924 0.00000 -0.00925 -0.39266 D185 1.80437 0.00158 0.00052 0.00000 0.00053 1.80490 D186 -0.32074 -0.00037 -0.00465 0.00000 -0.00463 -0.32536 D187 -2.41027 -0.00040 -0.00394 0.00000 -0.00395 -2.41422 D188 -0.43886 0.00116 0.01173 0.00000 0.01172 -0.42713 D189 -2.56396 -0.00079 0.00656 0.00000 0.00657 -2.55740 D190 1.62968 -0.00082 0.00727 0.00000 0.00725 1.63693 D191 -0.74149 0.00100 0.00077 0.00000 0.00076 -0.74073 D192 -2.79538 0.00029 -0.00649 0.00000 -0.00653 -2.80191 D193 1.46579 -0.00117 -0.00636 0.00000 -0.00635 1.45944 D194 1.99950 0.00151 -0.02918 0.00000 -0.02917 1.97034 D195 -1.13136 0.00178 -0.02667 0.00000 -0.02668 -1.15803 D196 -2.24764 0.00042 -0.01199 0.00000 -0.01200 -2.25964 D197 0.90469 0.00070 -0.00949 0.00000 -0.00951 0.89517 D198 -0.23085 0.00034 -0.02415 0.00000 -0.02413 -0.25498 D199 2.92148 0.00062 -0.02164 0.00000 -0.02164 2.89984 D200 1.85849 -0.00061 0.01886 0.00000 0.01884 1.87733 D201 -0.22273 -0.00096 0.00661 0.00000 0.00661 -0.21612 D202 -2.34979 -0.00014 0.01218 0.00000 0.01215 -2.33764 D203 -0.27655 -0.00210 -0.00146 0.00000 -0.00145 -0.27800 D204 -2.35776 -0.00246 -0.01371 0.00000 -0.01368 -2.37145 D205 1.79836 -0.00164 -0.00814 0.00000 -0.00814 1.79022 D206 -2.37933 0.00137 0.04063 0.00000 0.04060 -2.33873 D207 1.82264 0.00101 0.02838 0.00000 0.02836 1.85100 D208 -0.30442 0.00183 0.03395 0.00000 0.03391 -0.27052 D209 1.06738 0.00126 0.00655 0.00000 0.00653 1.07390 D210 -1.08873 0.00082 -0.01294 0.00000 -0.01294 -1.10168 D211 -3.08625 0.00049 -0.00973 0.00000 -0.00982 -3.09607 D212 1.18419 -0.00032 0.00830 0.00000 0.00824 1.19243 D213 -2.98526 -0.00103 0.02643 0.00000 0.02637 -2.95888 D214 -0.93728 -0.00225 0.02281 0.00000 0.02293 -0.91435 D215 -0.70432 0.00094 -0.00669 0.00000 -0.00671 -0.71103 D216 1.35493 -0.00003 0.00168 0.00000 0.00168 1.35660 D217 -2.87597 -0.00128 -0.00426 0.00000 -0.00426 -2.88023 D218 1.37882 0.00075 0.00533 0.00000 0.00531 1.38413 D219 -2.84512 -0.00023 0.01370 0.00000 0.01370 -2.83142 D220 -0.79283 -0.00148 0.00775 0.00000 0.00776 -0.78507 D221 -2.82882 0.00179 0.00554 0.00000 0.00551 -2.82331 D222 -0.76958 0.00081 0.01391 0.00000 0.01390 -0.75568 D223 1.28271 -0.00043 0.00796 0.00000 0.00796 1.29067 D224 1.01459 0.00002 0.01565 0.00000 0.01565 1.03024 D225 -3.13549 -0.00133 0.00581 0.00000 0.00579 -3.12970 D226 -1.08881 0.00065 0.01428 0.00000 0.01430 -1.07451 D227 -1.06957 0.00270 0.02252 0.00000 0.02249 -1.04708 D228 1.02362 -0.00032 0.00989 0.00000 0.00990 1.03352 D229 3.12742 -0.00033 0.00430 0.00000 0.00432 3.13175 D230 -3.11149 0.00231 0.00367 0.00000 0.00363 -3.10785 D231 -1.01829 -0.00071 -0.00897 0.00000 -0.00897 -1.02726 D232 1.08551 -0.00072 -0.01456 0.00000 -0.01454 1.07097 D233 1.14175 0.00189 0.01719 0.00000 0.01716 1.15891 D234 -3.04824 -0.00113 0.00455 0.00000 0.00456 -3.04368 D235 -0.94444 -0.00114 -0.00104 0.00000 -0.00101 -0.94545 D236 0.66210 0.00057 -0.03409 0.00000 -0.03409 0.62801 D237 -1.52129 0.00188 -0.02622 0.00000 -0.02623 -1.54752 D238 2.71425 0.00108 -0.02177 0.00000 -0.02177 2.69249 D239 -3.12877 0.00025 0.00159 0.00000 0.00162 -3.12715 D240 0.00157 0.00004 -0.00032 0.00000 -0.00034 0.00123 D241 -1.00400 0.00038 -0.00685 0.00000 -0.00687 -1.01087 D242 1.11040 0.00010 -0.00491 0.00000 -0.00489 1.10551 D243 -3.09211 0.00013 -0.00507 0.00000 -0.00508 -3.09719 Item Value Threshold Converged? Maximum Force 0.110022 0.000450 NO RMS Force 0.012788 0.000300 NO Maximum Displacement 0.790812 0.001800 NO RMS Displacement 0.235963 0.001200 NO Predicted change in Energy=-2.021899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:34:21 2014, MaxMem= 1048576000 cpu: 1.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.160981 -0.201678 -0.927662 2 6 0 5.453296 0.373093 0.674724 3 6 0 5.513584 1.802830 0.118463 4 6 0 5.705764 1.763253 -1.407910 5 6 0 6.808129 0.797645 -1.746902 6 1 0 6.364798 2.323616 0.580388 7 1 0 4.764229 1.419821 -1.867489 8 1 0 7.310076 0.913729 -2.702048 9 1 0 5.452139 0.353525 1.767697 10 8 0 6.571043 -0.443878 0.296481 11 8 0 4.257261 -0.181182 0.145122 12 8 0 4.371874 2.519366 0.530349 13 1 0 3.602705 2.094362 0.117528 14 8 0 5.921314 3.047523 -1.970747 15 1 0 6.699603 3.437720 -1.541486 16 6 0 8.237484 -1.166496 -1.311867 17 8 0 9.112088 -1.659731 -0.393971 18 8 0 8.370643 -1.502787 -2.470875 19 6 0 9.129305 -1.276583 0.992148 20 1 0 10.076324 -1.665082 1.377096 21 1 0 9.104700 -0.188285 1.113237 22 1 0 8.295946 -1.725232 1.538546 23 6 0 2.596648 -1.095878 1.667326 24 6 0 1.286351 -0.794757 -0.355066 25 6 0 1.759028 -2.227792 -0.627758 26 6 0 3.286425 -2.347472 -0.388923 27 6 0 3.780195 -1.394147 0.742937 28 1 0 2.192960 -2.059898 2.024357 29 1 0 1.560324 -2.441344 -1.683504 30 1 0 3.482697 -3.383719 -0.069802 31 1 0 4.582580 -1.860386 1.324657 32 1 0 1.794974 -0.121394 -1.059700 33 8 0 1.567985 -0.382144 0.979558 34 8 0 -0.088401 -0.560786 -0.608123 35 8 0 1.069437 -3.143781 0.219859 36 1 0 0.477297 -3.661467 -0.346716 37 8 0 3.909922 -2.096896 -1.636496 38 1 0 4.771264 -1.679855 -1.481897 39 6 0 2.978056 -0.278656 2.892274 40 8 0 2.053384 0.574553 3.349075 41 8 0 4.046468 -0.424106 3.455910 42 6 0 -2.139039 0.015389 0.443817 43 6 0 -3.619511 -0.780237 -1.246906 44 6 0 -3.250418 -2.182648 -0.680857 45 6 0 -1.753197 -2.355660 -0.335764 46 6 0 -1.078728 -1.084275 0.286799 47 1 0 -2.909075 -0.323993 1.157452 48 1 0 -3.488107 -2.928076 -1.455985 49 1 0 -1.714591 -3.176923 0.387676 50 1 0 -0.635429 -1.326121 1.253876 51 1 0 -3.587618 -0.760557 -2.340901 52 8 0 -2.732919 0.251760 -0.830649 53 8 0 -4.929191 -0.462623 -0.789128 54 8 0 -3.967799 -2.469179 0.509584 55 1 0 -4.912202 -2.459820 0.274978 56 8 0 -1.019475 -2.828359 -1.459341 57 1 0 -0.839928 -2.063786 -2.031019 58 6 0 -1.575510 1.316477 0.985411 59 8 0 -2.062336 2.402392 0.354008 60 8 0 -0.825795 1.393893 1.939202 61 6 0 -1.569673 3.670029 0.824575 62 1 0 -2.048358 4.414068 0.184905 63 1 0 -1.843056 3.822172 1.873338 64 1 0 -0.481075 3.716027 0.726096 65 6 0 -7.283011 -0.125660 -1.168622 66 6 0 -6.959095 1.876782 0.161196 67 6 0 -5.749016 2.379006 -0.693914 68 6 0 -5.601502 1.579214 -1.993418 69 6 0 -5.852047 0.083289 -1.740258 70 1 0 -7.954118 -0.401804 -1.992732 71 1 0 -4.825738 2.265363 -0.103829 72 1 0 -6.359077 1.944281 -2.701009 73 1 0 -5.749157 -0.459463 -2.689962 74 1 0 -6.636021 1.327670 1.051488 75 8 0 -7.838348 1.061950 -0.630351 76 8 0 -7.728135 2.944154 0.628826 77 1 0 -8.151655 3.329690 -0.156591 78 8 0 -5.930545 3.736773 -1.074918 79 1 0 -6.013367 4.247747 -0.254084 80 8 0 -4.351598 1.758182 -2.632312 81 1 0 -3.665059 1.846515 -1.948947 82 6 0 -7.290501 -1.299604 -0.190544 83 8 0 -7.525638 -0.923560 1.079692 84 8 0 -7.089905 -2.454528 -0.523546 85 1 0 1.266663 0.605724 2.760102 86 6 0 -7.529227 -1.974166 2.060734 87 1 0 -8.276681 -2.731958 1.808038 88 1 0 -6.542687 -2.444623 2.125230 89 1 0 -7.779664 -1.480510 3.001594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1294619 0.0232866 0.0222536 Leave Link 202 at Thu Mar 27 10:34:21 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7792.1656899088 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 10:34:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 734 734 734 734 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:34:23 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:34:23 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.013455 -0.004151 0.001721 Rot= 0.999999 -0.001625 -0.000191 -0.000376 Ang= -0.19 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.017697 0.005421 -0.001961 Rot= 0.999998 0.002056 0.000343 0.000543 Ang= 0.25 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.33D-01 Max alpha theta= 6.804 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 10:34:27 2014, MaxMem= 1048576000 cpu: 28.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94460498497 DIIS: error= 6.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94460498497 IErMin= 1 ErrMin= 6.44D-04 ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 1.28D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.057 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=6.10D-03 OVMax= 4.91D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.86D-05 CP: 1.00D+00 E= -2856.94530212356 Delta-E= -0.000697138592 Rises=F Damp=F DIIS: error= 6.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94530212356 IErMin= 1 ErrMin= 6.44D-04 ErrMax= 6.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-04 BMatP= 1.28D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 Coeff-Com: 0.446D+00 0.554D+00 Coeff-En: 0.164D+00 0.836D+00 Coeff: 0.444D+00 0.556D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=4.65D-03 DE=-6.97D-04 OVMax= 5.61D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.13D-05 CP: 1.00D+00 7.50D-01 E= -2856.94569430767 Delta-E= -0.000392184105 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94569430767 IErMin= 3 ErrMin= 4.88D-04 ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-04 BMatP= 9.32D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: 0.226D-01 0.396D+00 0.581D+00 Coeff-En: 0.000D+00 0.344D+00 0.656D+00 Coeff: 0.225D-01 0.396D+00 0.581D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=2.75D-03 DE=-3.92D-04 OVMax= 3.81D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 8.61D-01 5.93D-01 E= -2856.94597898434 Delta-E= -0.000284676671 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94597898434 IErMin= 4 ErrMin= 1.93D-04 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 4.17D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.729D-02 0.231D+00 0.375D+00 0.402D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.727D-02 0.230D+00 0.374D+00 0.403D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=7.08D-04 DE=-2.85D-04 OVMax= 1.44D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.94589836318 Delta-E= 0.000080621163 Rises=F Damp=F DIIS: error= 6.95D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94589836318 IErMin= 1 ErrMin= 6.95D-05 ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-06 BMatP= 8.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=7.08D-04 DE= 8.06D-05 OVMax= 7.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -2856.94590210668 Delta-E= -0.000003743500 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94590210668 IErMin= 1 ErrMin= 6.95D-05 ErrMax= 8.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-06 BMatP= 8.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D+00 0.605D+00 Coeff: 0.395D+00 0.605D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=5.38D-04 DE=-3.74D-06 OVMax= 1.12D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.96D-06 CP: 1.00D+00 9.87D-01 E= -2856.94590248954 Delta-E= -0.000000382866 Rises=F Damp=F DIIS: error= 8.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94590248954 IErMin= 1 ErrMin= 6.95D-05 ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 4.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01 0.483D+00 0.506D+00 Coeff: 0.110D-01 0.483D+00 0.506D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=3.33D-04 DE=-3.83D-07 OVMax= 6.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.49D-07 CP: 1.00D+00 1.00D+00 5.13D-01 E= -2856.94590552320 Delta-E= -0.000003033658 Rises=F Damp=F DIIS: error= 9.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94590552320 IErMin= 4 ErrMin= 9.12D-06 ErrMax= 9.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.291D+00 0.322D+00 0.391D+00 Coeff: -0.379D-02 0.291D+00 0.322D+00 0.391D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=4.96D-05 DE=-3.03D-06 OVMax= 6.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.00D+00 5.27D-01 4.22D-01 E= -2856.94590562682 Delta-E= -0.000000103617 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94590562682 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.117D+00 0.130D+00 0.193D+00 0.562D+00 Coeff: -0.236D-02 0.117D+00 0.130D+00 0.193D+00 0.562D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=5.98D-06 DE=-1.04D-07 OVMax= 8.00D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 1.00D+00 5.26D-01 4.43D-01 7.55D-01 E= -2856.94590562806 Delta-E= -0.000000001244 Rises=F Damp=F DIIS: error= 5.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94590562806 IErMin= 6 ErrMin= 5.09D-07 ErrMax= 5.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.441D-01 0.491D-01 0.796D-01 0.318D+00 0.510D+00 Coeff: -0.104D-02 0.441D-01 0.491D-01 0.796D-01 0.318D+00 0.510D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=3.29D-06 DE=-1.24D-09 OVMax= 4.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.00D+00 5.26D-01 4.45D-01 7.89D-01 CP: 7.17D-01 E= -2856.94590562834 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94590562834 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-03 0.856D-02 0.946D-02 0.186D-01 0.112D+00 0.340D+00 Coeff-Com: 0.512D+00 Coeff: -0.268D-03 0.856D-02 0.946D-02 0.186D-01 0.112D+00 0.340D+00 Coeff: 0.512D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.88D-09 MaxDP=1.01D-06 DE=-2.75D-10 OVMax= 1.50D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.32D-09 CP: 1.00D+00 1.00D+00 5.26D-01 4.47D-01 7.97D-01 CP: 7.75D-01 6.34D-01 E= -2856.94590562849 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 4.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.94590562849 IErMin= 8 ErrMin= 4.70D-08 ErrMax= 4.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-12 BMatP= 5.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-06-0.145D-02-0.166D-02-0.973D-03 0.143D-01 0.104D+00 Coeff-Com: 0.256D+00 0.630D+00 Coeff: -0.110D-06-0.145D-02-0.166D-02-0.973D-03 0.143D-01 0.104D+00 Coeff: 0.256D+00 0.630D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=2.14D-07 DE=-1.49D-10 OVMax= 2.92D-07 SCF Done: E(RB3LYP) = -2856.94590563 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0087 KE= 2.832298675330D+03 PE=-2.227641903658D+04 EE= 8.795008765715D+03 Leave Link 502 at Thu Mar 27 10:37:38 2014, MaxMem= 1048576000 cpu: 1521.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 10:37:38 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 10:37:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 10:38:33 2014, MaxMem= 1048576000 cpu: 436.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.68114227D+00 2.53797197D-01 7.96413788D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002556136 0.002251304 0.004988941 2 6 -0.001614506 -0.003595339 -0.002816523 3 6 -0.001923146 0.000595659 0.001684964 4 6 -0.000436622 0.002054256 -0.000198652 5 6 -0.001063427 0.000134125 -0.002126274 6 1 0.000151998 -0.002236740 -0.001518827 7 1 0.002136585 0.000235816 0.001054813 8 1 -0.000389792 -0.001890843 0.000551809 9 1 -0.001132378 -0.000196841 -0.002221627 10 8 0.001467889 0.001831357 0.001027085 11 8 0.003090184 0.000864266 0.002319052 12 8 0.000394196 0.002754857 -0.000290576 13 1 -0.000301322 -0.001646430 0.001230537 14 8 -0.000913135 0.000782193 0.000077906 15 1 0.000658088 -0.000156686 -0.000004650 16 6 0.011027042 -0.008128822 -0.005247751 17 8 -0.007891468 0.002342222 -0.001804142 18 8 -0.000430297 0.002657053 0.005382011 19 6 0.000936231 0.000405838 0.000395111 20 1 -0.001012420 0.000894626 -0.000845348 21 1 -0.000099831 -0.000902837 -0.000334487 22 1 0.000728933 0.000505233 -0.000848953 23 6 -0.002949802 -0.004322631 -0.002374716 24 6 -0.005216718 0.001920870 0.000104823 25 6 -0.001123486 -0.001419725 0.003429620 26 6 0.002179738 -0.001054199 -0.005722436 27 6 -0.000012018 -0.000704857 0.001351408 28 1 0.002081192 0.001359153 0.000019123 29 1 0.002679761 -0.000817793 0.001285169 30 1 -0.002541666 0.001749746 0.001150209 31 1 -0.001085594 0.000310553 -0.001444025 32 1 -0.000628298 -0.001081901 0.001733739 33 8 0.000768165 -0.000188511 -0.002158876 34 8 0.002479678 0.001792308 -0.000729856 35 8 0.007501491 -0.001661729 0.003642721 36 1 -0.002465610 0.003473870 -0.002120958 37 8 -0.000427457 0.000519612 0.000962100 38 1 -0.000138244 0.001035382 0.000315872 39 6 0.004593043 0.005561177 0.009024118 40 8 -0.001394459 -0.001276151 -0.001426066 41 8 -0.006811861 -0.000358259 -0.003634554 42 6 -0.002809709 -0.001826054 -0.001693019 43 6 -0.002463075 0.007567647 0.005605214 44 6 -0.002360034 -0.001757569 -0.000732119 45 6 0.000471787 -0.003695684 -0.000786494 46 6 0.000912535 0.000319042 0.002514575 47 1 0.002647262 0.000261707 -0.000467050 48 1 0.000654232 0.001272237 0.001047686 49 1 -0.001341361 0.002853231 -0.000090362 50 1 0.000368834 0.001516857 -0.001399711 51 1 -0.000180876 -0.000284120 0.001793984 52 8 0.000198556 -0.006381901 -0.003411053 53 8 0.002859122 -0.003464369 -0.004490469 54 8 0.001019010 -0.000328864 0.001308568 55 1 -0.000146303 0.000745390 -0.000474112 56 8 -0.007533314 -0.002495469 -0.005846278 57 1 0.002761067 0.001462540 0.001663679 58 6 0.001547619 0.011448791 0.004640979 59 8 0.000961883 -0.005810077 -0.001281152 60 8 0.000862960 -0.006096605 -0.002043105 61 6 -0.000069384 0.001833756 0.000677278 62 1 0.000848619 -0.000522242 0.001048641 63 1 0.000381254 -0.000154741 -0.000997711 64 1 -0.001049485 -0.000034623 0.000157530 65 6 -0.002357821 0.004654508 -0.001142587 66 6 -0.005020590 -0.000056824 -0.000210023 67 6 0.000400590 0.002736471 -0.001520180 68 6 0.001635859 -0.003304188 -0.000992216 69 6 -0.001332720 -0.001315259 -0.001653760 70 1 0.001832635 -0.000030621 0.001684146 71 1 -0.001510559 -0.000162223 0.000013870 72 1 0.000023038 -0.001330303 0.002347271 73 1 -0.000351554 0.000471568 0.001672141 74 1 0.001085797 -0.000178725 -0.002320876 75 8 0.002213057 0.000776737 0.000925347 76 8 0.001285761 -0.003474690 0.002154306 77 1 0.001027836 0.002185467 -0.001429596 78 8 0.001179654 0.000071001 -0.001232198 79 1 -0.001070257 -0.000068333 0.000571518 80 8 0.000120929 0.004655915 -0.000878912 81 1 0.000834061 -0.002969734 0.000642514 82 6 -0.000683105 -0.008260998 0.008470868 83 8 -0.000053978 0.000895331 -0.006560746 84 8 0.001270266 0.005438564 -0.000858081 85 1 0.002764474 -0.000518345 -0.001229230 86 6 -0.000562638 -0.000965249 0.001448403 87 1 0.000855380 0.000608055 0.000146933 88 1 -0.000751337 0.000550020 0.000122131 89 1 0.000309504 -0.001228210 -0.000778374 ------------------------------------------------------------------- Cartesian Forces: Max 0.011448791 RMS 0.002709012 Leave Link 716 at Thu Mar 27 10:38:33 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014552668 RMS 0.002186069 Search for a local minimum. Step number 4 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21861D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00307 0.00334 0.00470 0.00484 Eigenvalues --- 0.00545 0.00565 0.00571 0.00679 0.00743 Eigenvalues --- 0.00964 0.00965 0.00976 0.01017 0.01055 Eigenvalues --- 0.01062 0.01272 0.01276 0.01292 0.01298 Eigenvalues --- 0.01355 0.01364 0.01367 0.01409 0.01439 Eigenvalues --- 0.01458 0.01461 0.01463 0.01478 0.01504 Eigenvalues --- 0.01511 0.01546 0.01558 0.01564 0.01582 Eigenvalues --- 0.01615 0.01708 0.01810 0.02163 0.02185 Eigenvalues --- 0.02218 0.02250 0.02352 0.02553 0.02885 Eigenvalues --- 0.02992 0.03111 0.03329 0.03456 0.03480 Eigenvalues --- 0.03906 0.04004 0.04326 0.04395 0.04483 Eigenvalues --- 0.04579 0.04638 0.04706 0.04722 0.04805 Eigenvalues --- 0.04857 0.04869 0.04900 0.04925 0.05038 Eigenvalues --- 0.05076 0.05123 0.05153 0.05207 0.05391 Eigenvalues --- 0.05445 0.05479 0.05871 0.05957 0.06012 Eigenvalues --- 0.06211 0.06293 0.06347 0.06431 0.06698 Eigenvalues --- 0.06742 0.06841 0.06878 0.07002 0.07042 Eigenvalues --- 0.07071 0.07173 0.07292 0.07398 0.07679 Eigenvalues --- 0.07747 0.07848 0.08285 0.08639 0.09415 Eigenvalues --- 0.09485 0.09763 0.09787 0.10012 0.10189 Eigenvalues --- 0.10218 0.10717 0.10720 0.10734 0.10950 Eigenvalues --- 0.11134 0.11231 0.11901 0.12355 0.13512 Eigenvalues --- 0.13521 0.15150 0.15504 0.15798 0.15871 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16058 0.16079 0.16263 Eigenvalues --- 0.16581 0.16937 0.17416 0.17723 0.17833 Eigenvalues --- 0.17964 0.18858 0.18874 0.19203 0.19342 Eigenvalues --- 0.19511 0.19781 0.20161 0.20176 0.20215 Eigenvalues --- 0.20390 0.21073 0.21438 0.23882 0.24389 Eigenvalues --- 0.24983 0.24990 0.24997 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25813 0.25972 0.26195 Eigenvalues --- 0.26423 0.26720 0.27120 0.27263 0.27536 Eigenvalues --- 0.27761 0.27899 0.27910 0.27998 0.28221 Eigenvalues --- 0.28296 0.28439 0.29873 0.30350 0.30412 Eigenvalues --- 0.30436 0.30480 0.30500 0.30574 0.30666 Eigenvalues --- 0.30706 0.30739 0.30772 0.30796 0.30860 Eigenvalues --- 0.30931 0.31003 0.31039 0.31068 0.31089 Eigenvalues --- 0.31202 0.31490 0.31590 0.31654 0.31774 Eigenvalues --- 0.31803 0.31818 0.31898 0.31941 0.31955 Eigenvalues --- 0.31959 0.32403 0.32800 0.33502 0.34085 Eigenvalues --- 0.38756 0.38844 0.39063 0.40678 0.40776 Eigenvalues --- 0.40846 0.40954 0.41018 0.41091 0.41274 Eigenvalues --- 0.41728 0.41780 0.42028 0.42393 0.42779 Eigenvalues --- 0.42841 0.43036 0.43321 0.43461 0.43699 Eigenvalues --- 0.43834 0.44341 0.44548 0.44701 0.45913 Eigenvalues --- 0.46222 0.48680 0.52322 0.52623 0.52803 Eigenvalues --- 0.53309 0.53386 0.53440 0.53713 0.53766 Eigenvalues --- 0.53801 0.53894 0.53958 0.54147 0.54248 Eigenvalues --- 0.54358 0.58099 0.86632 0.89197 0.89977 Eigenvalues --- 0.90368 RFO step: Lambda=-1.78298139D-02 EMin= 2.91615590D-03 Quartic linear search produced a step of -0.04418. Iteration 1 RMS(Cart)= 0.25558887 RMS(Int)= 0.00641164 Iteration 2 RMS(Cart)= 0.02166264 RMS(Int)= 0.00007956 Iteration 3 RMS(Cart)= 0.00008544 RMS(Int)= 0.00007383 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007383 ITry= 1 IFail=0 DXMaxC= 1.19D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53132 0.00065 0.00014 -0.00011 0.00003 2.53135 R2 2.60838 -0.00114 0.00022 -0.00742 -0.00719 2.60119 R3 2.82661 0.00463 -0.00032 0.01539 0.01507 2.84168 R4 2.90134 0.00037 0.00016 -0.00097 -0.00085 2.90049 R5 2.06575 -0.00222 0.00127 -0.02975 -0.02848 2.03727 R6 2.71218 -0.00081 -0.00032 -0.00046 -0.00077 2.71141 R7 2.68461 -0.00312 0.00004 -0.01249 -0.01244 2.67216 R8 2.90816 0.00000 0.00001 0.00024 0.00027 2.90843 R9 2.07797 -0.00158 0.00094 -0.02160 -0.02066 2.05732 R10 2.66349 0.00076 -0.00015 0.00475 0.00460 2.66810 R11 2.84247 0.00110 -0.00042 0.01140 0.01099 2.85345 R12 2.08354 -0.00234 0.00107 -0.02712 -0.02606 2.05749 R13 2.68088 0.00050 -0.00026 0.00572 0.00546 2.68634 R14 2.05079 -0.00087 0.00056 -0.01228 -0.01172 2.03907 R15 2.70980 -0.00030 -0.00009 -0.00054 -0.00063 2.70917 R16 1.83476 0.00044 -0.00010 0.00258 0.00247 1.83723 R17 1.83435 0.00046 -0.00017 0.00377 0.00360 1.83796 R18 2.57082 -0.00821 0.00052 -0.03677 -0.03625 2.53457 R19 2.29438 -0.00592 0.00066 -0.02057 -0.01990 2.27448 R20 2.71781 -0.00133 -0.00028 -0.00418 -0.00446 2.71335 R21 2.06660 -0.00149 0.00092 -0.02124 -0.02032 2.04629 R22 2.06980 -0.00093 0.00067 -0.01300 -0.01233 2.05747 R23 2.06519 -0.00119 0.00077 -0.01466 -0.01389 2.05130 R24 2.89334 0.00097 0.00017 -0.00242 -0.00221 2.89113 R25 2.08707 -0.00194 0.00095 -0.02310 -0.02215 2.06492 R26 2.69946 -0.00296 -0.00023 0.00346 0.00322 2.70268 R27 2.87451 0.00382 -0.00049 0.02914 0.02866 2.90316 R28 2.89774 0.00108 0.00033 -0.01081 -0.01043 2.88731 R29 2.07752 -0.00206 0.00113 -0.02665 -0.02552 2.05200 R30 2.69297 -0.00332 -0.00014 -0.00493 -0.00506 2.68791 R31 2.67830 -0.00110 -0.00010 -0.00630 -0.00639 2.67191 R32 2.93018 -0.00131 -0.00008 -0.00511 -0.00524 2.92494 R33 2.06982 -0.00157 0.00102 -0.02158 -0.02056 2.04926 R34 2.69445 -0.00269 -0.00038 0.00400 0.00361 2.69806 R35 2.94806 0.00032 -0.00044 0.00548 0.00499 2.95306 R36 2.08228 -0.00176 0.00091 -0.02213 -0.02121 2.06106 R37 2.67780 -0.00110 -0.00006 -0.00268 -0.00274 2.67506 R38 2.06974 -0.00169 0.00103 -0.02320 -0.02217 2.04758 R39 2.70942 0.00051 -0.00018 0.00371 0.00353 2.71295 R40 1.83180 0.00089 -0.00009 0.00348 0.00339 1.83520 R41 1.83190 0.00037 -0.00005 0.00199 0.00194 1.83384 R42 2.52945 -0.00300 0.00057 -0.02174 -0.02117 2.50828 R43 2.29922 -0.00762 0.00067 -0.02235 -0.02168 2.27754 R44 1.85808 -0.00149 -0.00029 0.00274 0.00245 1.86054 R45 2.90193 -0.00517 -0.00028 0.00197 0.00170 2.90363 R46 2.08505 -0.00223 0.00097 -0.02452 -0.02354 2.06151 R47 2.69432 -0.00004 0.00006 -0.00355 -0.00356 2.69076 R48 2.86823 0.00265 -0.00040 0.01529 0.01489 2.88311 R49 2.94179 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-1.10168 0.00085 -0.00044 0.02970 0.02923 -1.07245 D211 -3.09607 0.00005 -0.00032 0.01927 0.01910 -3.07697 D212 1.19243 -0.00040 0.00028 -0.03328 -0.03296 1.15947 D213 -2.95888 -0.00187 0.00090 -0.05393 -0.05308 -3.01196 D214 -0.91435 -0.00182 0.00077 -0.05239 -0.05161 -0.96596 D215 -0.71103 0.00064 -0.00022 0.01582 0.01557 -0.69546 D216 1.35660 -0.00002 0.00006 0.00173 0.00179 1.35839 D217 -2.88023 -0.00002 -0.00014 0.00980 0.00966 -2.87057 D218 1.38413 -0.00021 0.00018 -0.00334 -0.00316 1.38097 D219 -2.83142 -0.00087 0.00046 -0.01742 -0.01695 -2.84837 D220 -0.78507 -0.00087 0.00026 -0.00935 -0.00908 -0.79415 D221 -2.82331 0.00023 0.00019 0.00520 0.00538 -2.81794 D222 -0.75568 -0.00043 0.00047 -0.00888 -0.00841 -0.76409 D223 1.29067 -0.00042 0.00027 -0.00081 -0.00054 1.29014 D224 1.03024 -0.00069 0.00053 -0.02568 -0.02516 1.00508 D225 -3.12970 -0.00074 0.00020 -0.02034 -0.02013 3.13336 D226 -1.07451 -0.00044 0.00048 -0.01885 -0.01838 -1.09289 D227 -1.04708 -0.00043 0.00076 -0.01758 -0.01678 -1.06386 D228 1.03352 -0.00070 0.00033 -0.01374 -0.01344 1.02008 D229 3.13175 -0.00032 0.00014 -0.00143 -0.00133 3.13042 D230 -3.10785 0.00067 0.00013 0.00653 0.00670 -3.10115 D231 -1.02726 0.00040 -0.00030 0.01037 0.01004 -1.01721 D232 1.07097 0.00078 -0.00049 0.02268 0.02215 1.09312 D233 1.15891 -0.00036 0.00058 -0.01478 -0.01415 1.14476 D234 -3.04368 -0.00064 0.00015 -0.01094 -0.01081 -3.05449 D235 -0.94545 -0.00026 -0.00004 0.00136 0.00130 -0.94415 D236 0.62801 0.00202 -0.00115 0.06999 0.06885 0.69686 D237 -1.54752 0.00198 -0.00089 0.06403 0.06319 -1.48432 D238 2.69249 0.00132 -0.00073 0.05637 0.05558 2.74806 D239 -3.12715 0.00021 0.00005 0.00626 0.00640 -3.12075 D240 0.00123 0.00007 -0.00001 0.00032 0.00022 0.00145 D241 -1.01087 0.00053 -0.00023 0.01465 0.01443 -0.99643 D242 1.10551 0.00018 -0.00017 0.01016 0.00998 1.11550 D243 -3.09719 0.00022 -0.00017 0.01057 0.01040 -3.08679 Item Value Threshold Converged? Maximum Force 0.014553 0.000450 NO RMS Force 0.002186 0.000300 NO Maximum Displacement 1.190174 0.001800 NO RMS Displacement 0.262653 0.001200 NO Predicted change in Energy=-1.212856D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:38:34 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.110302 -0.075361 -0.894816 2 6 0 5.348082 0.474418 0.640577 3 6 0 5.335274 1.874920 0.012676 4 6 0 5.548438 1.773389 -1.508179 5 6 0 6.703371 0.840489 -1.783623 6 1 0 6.158060 2.446760 0.438416 7 1 0 4.640640 1.360322 -1.944882 8 1 0 7.211151 0.906346 -2.733427 9 1 0 5.319608 0.514196 1.717545 10 8 0 6.529903 -0.280216 0.336404 11 8 0 4.197290 -0.168139 0.128395 12 8 0 4.158674 2.554443 0.396492 13 1 0 3.413167 2.046158 0.034441 14 8 0 5.703316 3.037661 -2.139392 15 1 0 6.463447 3.485328 -1.729814 16 6 0 8.271549 -0.984313 -1.189057 17 8 0 9.061740 -1.328439 -0.161395 18 8 0 8.488462 -1.376915 -2.305959 19 6 0 8.869715 -0.782807 1.152779 20 1 0 9.770247 -1.035269 1.698550 21 1 0 8.755635 0.299549 1.122704 22 1 0 8.003389 -1.222827 1.636698 23 6 0 2.513252 -1.043563 1.639417 24 6 0 1.270365 -0.990826 -0.464230 25 6 0 1.825455 -2.410767 -0.564790 26 6 0 3.346792 -2.416935 -0.279811 27 6 0 3.749843 -1.356133 0.794548 28 1 0 2.148461 -1.983398 2.060909 29 1 0 1.692519 -2.739497 -1.589599 30 1 0 3.564739 -3.400418 0.138301 31 1 0 4.541954 -1.734658 1.429622 32 1 0 1.779775 -0.373478 -1.198056 33 8 0 1.490545 -0.451869 0.833543 34 8 0 -0.093904 -0.859758 -0.811705 35 8 0 1.144112 -3.266075 0.353198 36 1 0 0.551750 -3.816216 -0.184922 37 8 0 4.001334 -2.215087 -1.518642 38 1 0 4.822536 -1.722006 -1.362999 39 6 0 2.781863 -0.095412 2.817993 40 8 0 1.795087 0.747765 3.095688 41 8 0 3.799714 -0.169655 3.459107 42 6 0 -2.088940 -0.260057 0.331203 43 6 0 -3.686601 -0.863265 -1.309220 44 6 0 -3.374114 -2.314475 -0.839225 45 6 0 -1.868794 -2.592305 -0.615879 46 6 0 -1.092819 -1.399682 0.066751 47 1 0 -2.837284 -0.599251 1.048838 48 1 0 -3.697578 -2.990198 -1.631079 49 1 0 -1.853962 -3.448337 0.043328 50 1 0 -0.636112 -1.715165 0.992620 51 1 0 -3.711353 -0.795307 -2.389066 52 8 0 -2.710598 0.076849 -0.904715 53 8 0 -4.947129 -0.487926 -0.794477 54 8 0 -4.023697 -2.628911 0.383787 55 1 0 -4.977835 -2.541656 0.209017 56 8 0 -1.231602 -3.011675 -1.822064 57 1 0 -0.989575 -2.202282 -2.305628 58 6 0 -1.436624 0.966753 0.961372 59 8 0 -1.857265 2.115913 0.428853 60 8 0 -0.662920 0.877568 1.884234 61 6 0 -1.275036 3.302790 1.010008 62 1 0 -1.690834 4.135842 0.459446 63 1 0 -1.528337 3.375314 2.063926 64 1 0 -0.194021 3.282698 0.909193 65 6 0 -7.272851 0.106280 -1.064708 66 6 0 -6.668112 2.024549 0.273844 67 6 0 -5.437336 2.404677 -0.623496 68 6 0 -5.426382 1.612690 -1.932942 69 6 0 -5.850302 0.160010 -1.693924 70 1 0 -7.980627 -0.085601 -1.862302 71 1 0 -4.526424 2.166981 -0.067829 72 1 0 -6.158954 2.078217 -2.586033 73 1 0 -5.842072 -0.368315 -2.644658 74 1 0 -6.369195 1.408012 1.113014 75 8 0 -7.668424 1.340521 -0.491096 76 8 0 -7.253148 3.160605 0.824635 77 1 0 -7.627574 3.654801 0.071865 78 8 0 -5.467906 3.781747 -0.980379 79 1 0 -5.482478 4.282280 -0.147272 80 8 0 -4.179860 1.653374 -2.610826 81 1 0 -3.466506 1.587214 -1.950227 82 6 0 -7.369787 -1.095640 -0.108385 83 8 0 -7.572078 -0.730129 1.157519 84 8 0 -7.249480 -2.234586 -0.497217 85 1 0 1.088817 0.694830 2.411783 86 6 0 -7.645896 -1.808618 2.111435 87 1 0 -8.429866 -2.507628 1.835601 88 1 0 -6.698758 -2.339104 2.165377 89 1 0 -7.866700 -1.346068 3.064112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1294628 0.0239752 0.0228536 Leave Link 202 at Thu Mar 27 10:38:34 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7845.5103876396 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 10:38:34 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 748 748 748 748 748 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:38:36 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:38:37 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.003417 -0.001225 -0.009695 Rot= 1.000000 0.000040 0.000304 0.000197 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85724192876 Leave Link 401 at Thu Mar 27 10:38:42 2014, MaxMem= 1048576000 cpu: 44.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.74421519908 DIIS: error= 5.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.74421519908 IErMin= 1 ErrMin= 5.91D-03 ErrMax= 5.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-01 BMatP= 1.13D-01 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.389 Goal= None Shift= 0.000 GapD= 1.389 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.58D-04 MaxDP=2.92D-02 OVMax= 4.01D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.57D-04 CP: 9.98D-01 E= -2856.93912193659 Delta-E= -0.194906737508 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93912193659 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-03 BMatP= 1.13D-01 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: -0.379D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.375D-01 0.104D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=1.06D-02 DE=-1.95D-01 OVMax= 1.35D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.39D-04 CP: 9.97D-01 1.06D+00 E= -2856.93771305861 Delta-E= 0.001408877975 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.93912193659 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-03 BMatP= 2.81D-03 IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01 Coeff-Com: -0.443D-01 0.648D+00 0.397D+00 Coeff-En: 0.000D+00 0.605D+00 0.395D+00 Coeff: -0.833D-02 0.613D+00 0.396D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.91D-05 MaxDP=9.16D-03 DE= 1.41D-03 OVMax= 1.38D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.81D-05 CP: 9.97D-01 1.07D+00 4.28D-01 E= -2856.94206473806 Delta-E= -0.004351679447 Rises=F Damp=F DIIS: error= 5.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94206473806 IErMin= 4 ErrMin= 5.45D-04 ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 2.81D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 Coeff-Com: -0.200D-01 0.239D+00 0.231D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.199D-01 0.238D+00 0.230D+00 0.552D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=2.80D-03 DE=-4.35D-03 OVMax= 4.19D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.63D-05 CP: 9.97D-01 1.08D+00 4.89D-01 6.44D-01 E= -2856.94226567101 Delta-E= -0.000200932949 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94226567101 IErMin= 5 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-05 BMatP= 3.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.656D-02 0.641D-01 0.946D-01 0.371D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.162D+00 0.838D+00 Coeff: -0.655D-02 0.639D-01 0.944D-01 0.370D+00 0.478D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=9.05D-04 DE=-2.01D-04 OVMax= 1.30D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.94234712280 Delta-E= -0.000081451793 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94234712280 IErMin= 1 ErrMin= 7.31D-05 ErrMax= 7.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-06 BMatP= 9.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=9.05D-04 DE=-8.15D-05 OVMax= 4.31D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.94235067842 Delta-E= -0.000003555624 Rises=F Damp=F DIIS: error= 4.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94235067842 IErMin= 2 ErrMin= 4.67D-05 ErrMax= 4.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-06 BMatP= 9.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D+00 0.580D+00 Coeff: 0.420D+00 0.580D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=3.96D-04 DE=-3.56D-06 OVMax= 5.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.11D-06 CP: 1.00D+00 9.78D-01 E= -2856.94235256010 Delta-E= -0.000001881672 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94235256010 IErMin= 3 ErrMin= 4.49D-05 ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 5.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-01 0.421D+00 0.542D+00 Coeff: 0.366D-01 0.421D+00 0.542D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.22D-04 DE=-1.88D-06 OVMax= 3.21D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.46D-07 CP: 1.00D+00 9.95D-01 5.69D-01 E= -2856.94235477736 Delta-E= -0.000002217261 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94235477736 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 3.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.235D+00 0.349D+00 0.418D+00 Coeff: -0.182D-02 0.235D+00 0.349D+00 0.418D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.66D-07 MaxDP=4.75D-05 DE=-2.22D-06 OVMax= 7.49D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 9.96D-01 5.89D-01 4.62D-01 E= -2856.94235497976 Delta-E= -0.000000202406 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94235497976 IErMin= 5 ErrMin= 2.94D-06 ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-09 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.112D+00 0.171D+00 0.240D+00 0.480D+00 Coeff: -0.288D-02 0.112D+00 0.171D+00 0.240D+00 0.480D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=7.96D-06 DE=-2.02D-07 OVMax= 1.11D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.35D-08 CP: 1.00D+00 9.96D-01 5.91D-01 4.71D-01 6.21D-01 E= -2856.94235498629 Delta-E= -0.000000006523 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94235498629 IErMin= 6 ErrMin= 4.00D-07 ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 8.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.320D-01 0.495D-01 0.733D-01 0.185D+00 0.661D+00 Coeff: -0.102D-02 0.320D-01 0.495D-01 0.733D-01 0.185D+00 0.661D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=2.00D-06 DE=-6.52D-09 OVMax= 2.91D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 9.96D-01 5.91D-01 4.74D-01 6.35D-01 CP: 9.23D-01 E= -2856.94235498623 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.94235498629 IErMin= 7 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.334D-02 0.539D-02 0.987D-02 0.422D-01 0.398D+00 Coeff-Com: 0.542D+00 Coeff: -0.208D-03 0.334D-02 0.539D-02 0.987D-02 0.422D-01 0.398D+00 Coeff: 0.542D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.54D-06 DE= 5.64D-11 OVMax= 2.13D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.47D-09 CP: 1.00D+00 9.96D-01 5.91D-01 4.75D-01 6.44D-01 CP: 9.75D-01 6.75D-01 E= -2856.94235498648 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.94235498648 IErMin= 8 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 5.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-04-0.325D-02-0.484D-02-0.587D-02-0.280D-02 0.156D+00 Coeff-Com: 0.361D+00 0.500D+00 Coeff: 0.341D-04-0.325D-02-0.484D-02-0.587D-02-0.280D-02 0.156D+00 Coeff: 0.361D+00 0.500D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=6.77D-07 DE=-2.55D-10 OVMax= 7.66D-07 SCF Done: E(RB3LYP) = -2856.94235499 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0085 KE= 2.832986463844D+03 PE=-2.238317063736D+04 EE= 8.847731430890D+03 Leave Link 502 at Thu Mar 27 10:42:09 2014, MaxMem= 1048576000 cpu: 1644.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 10:42:09 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 10:42:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 10:43:05 2014, MaxMem= 1048576000 cpu: 447.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.80986295D+00 3.02125569D-01 9.24744307D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001645585 0.001437082 -0.003683201 2 6 -0.001439379 -0.001308021 -0.009419755 3 6 -0.003044560 -0.000803308 0.000373064 4 6 0.004173052 0.002417551 0.000866347 5 6 -0.003698983 0.001157318 0.003838329 6 1 0.004497825 0.002467376 0.002745267 7 1 -0.004887773 -0.002141719 -0.003642929 8 1 0.001154511 -0.000151717 -0.003566132 9 1 -0.000730055 0.000471653 0.008804403 10 8 -0.012402958 0.004162391 -0.004193580 11 8 0.001553051 -0.000783217 -0.001632931 12 8 0.000737464 0.000431898 -0.002811550 13 1 0.000151058 -0.000641719 0.001462769 14 8 0.000719515 -0.000797226 0.002467699 15 1 -0.000649321 -0.000786816 -0.000805141 16 6 -0.008256294 0.005707086 0.007439385 17 8 0.003145157 -0.004670687 0.001248636 18 8 0.005457751 -0.003319827 -0.008002388 19 6 0.006928062 -0.001971771 0.003945905 20 1 0.006166445 -0.001474089 0.001751437 21 1 0.000942026 0.002465074 0.000410883 22 1 0.001394333 -0.001817194 0.002049249 23 6 0.000794905 0.001759307 -0.003743501 24 6 -0.001118682 -0.005311587 0.002410450 25 6 0.000732543 0.004863343 0.002298699 26 6 -0.000243180 0.006015574 -0.001451740 27 6 -0.005497591 0.002351285 -0.001728351 28 1 -0.001043147 -0.004207022 0.002560965 29 1 -0.000797009 -0.003978910 -0.005443002 30 1 0.002315636 -0.005678197 0.001090077 31 1 0.004356311 -0.002753126 0.003749819 32 1 0.002880939 0.004303443 -0.004443488 33 8 -0.000761991 0.001959942 -0.001763073 34 8 0.000949233 -0.000595032 0.000457580 35 8 0.001022565 -0.004837632 -0.004662728 36 1 -0.000632591 0.000112425 0.001881699 37 8 -0.001010664 -0.002120210 0.001608588 38 1 -0.001316884 0.000734606 -0.000023531 39 6 -0.009201217 -0.001368704 -0.010109818 40 8 0.002218979 0.003043115 0.001330945 41 8 0.009849582 -0.000287098 0.007516397 42 6 0.003207045 0.002523209 -0.001301639 43 6 -0.002133834 -0.001951112 0.004697062 44 6 0.002019891 0.004501516 0.002476472 45 6 0.003237022 0.007388641 -0.008043252 46 6 -0.004632884 0.005985113 -0.000247478 47 1 -0.003813776 -0.002747258 0.003340942 48 1 -0.002197907 -0.003644428 -0.003270553 49 1 0.001749502 -0.006587218 0.005222033 50 1 0.001814928 -0.002336217 0.004872716 51 1 0.001609532 -0.001113447 -0.006540229 52 8 0.003102240 -0.000695733 0.001003898 53 8 -0.000118965 -0.005797344 0.003042535 54 8 -0.001244309 0.000709016 -0.001052069 55 1 -0.000235551 0.000860199 0.001122816 56 8 -0.001034602 0.002137747 0.003678255 57 1 0.002779551 -0.000540822 0.001857200 58 6 -0.007831744 -0.005709829 -0.011819071 59 8 0.002408659 0.002425854 0.001163840 60 8 0.002051577 0.002999032 0.009501111 61 6 -0.000459713 -0.001058286 -0.000056440 62 1 -0.002742290 0.003263989 -0.003559330 63 1 -0.001541521 -0.000504154 0.004099430 64 1 0.004299880 -0.000621606 -0.000947382 65 6 0.006330745 0.003100459 0.006204540 66 6 0.001146696 0.001715459 -0.005801617 67 6 -0.003460778 0.000872931 -0.001455810 68 6 0.004815237 -0.002388969 0.001884322 69 6 -0.000501913 0.003743036 0.004830144 70 1 -0.005633914 -0.000428578 -0.004642008 71 1 0.002923661 0.000826460 0.002592876 72 1 -0.003501574 0.002323232 -0.005278033 73 1 -0.000926272 -0.003397579 -0.004293584 74 1 0.003054648 -0.004320276 0.004333017 75 8 -0.000386564 0.001227945 -0.000346414 76 8 -0.003571925 -0.000698968 -0.001782539 77 1 0.001353945 0.000917695 0.000976975 78 8 -0.000427978 -0.000071709 0.000977325 79 1 -0.000088169 -0.000624827 -0.000424612 80 8 -0.003390493 0.005818309 -0.001326441 81 1 -0.000908293 -0.001136885 0.000203257 82 6 0.000964708 0.011028150 -0.003923069 83 8 -0.001367985 -0.002228746 0.004456603 84 8 0.001266312 -0.009848318 -0.000359809 85 1 -0.001404910 -0.000324955 0.002821782 86 6 -0.000197840 0.000970318 -0.001955351 87 1 -0.003158791 -0.002481375 -0.001702596 88 1 0.004345183 -0.001561426 -0.000593608 89 1 -0.001329539 0.003426113 0.004182028 ------------------------------------------------------------------- Cartesian Forces: Max 0.012402958 RMS 0.003662951 Leave Link 716 at Thu Mar 27 10:43:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.050553786 RMS 0.004828912 Search for a local minimum. Step number 5 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48289D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 DE= 3.55D-03 DEPred=-1.21D-02 R=-2.93D-01 Trust test=-2.93D-01 RLast= 5.91D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57427. Iteration 1 RMS(Cart)= 0.14627768 RMS(Int)= 0.00202892 Iteration 2 RMS(Cart)= 0.00806191 RMS(Int)= 0.00001885 Iteration 3 RMS(Cart)= 0.00001946 RMS(Int)= 0.00001821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001821 ITry= 1 IFail=0 DXMaxC= 6.76D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53135 0.00206 -0.00002 0.00000 -0.00002 2.53133 R2 2.60119 0.00169 0.00413 0.00000 0.00412 2.60532 R3 2.84168 0.01353 -0.00865 0.00000 -0.00865 2.83302 R4 2.90049 -0.00062 0.00049 0.00000 0.00050 2.90099 R5 2.03727 0.00883 0.01635 0.00000 0.01635 2.05363 R6 2.71141 -0.00040 0.00044 0.00000 0.00044 2.71185 R7 2.67216 -0.00019 0.00715 0.00000 0.00715 2.67931 R8 2.90843 -0.00100 -0.00015 0.00000 -0.00016 2.90827 R9 2.05732 0.00577 0.01186 0.00000 0.01186 2.06918 R10 2.66810 -0.00121 -0.00264 0.00000 -0.00264 2.66545 R11 2.85345 -0.00126 -0.00631 0.00000 -0.00631 2.84714 R12 2.05749 0.00635 0.01496 0.00000 0.01496 2.07245 R13 2.68634 -0.00214 -0.00313 0.00000 -0.00313 2.68320 R14 2.03907 0.00367 0.00673 0.00000 0.00673 2.04580 R15 2.70917 0.00026 0.00036 0.00000 0.00036 2.70953 R16 1.83723 -0.00033 -0.00142 0.00000 -0.00142 1.83581 R17 1.83796 -0.00121 -0.00207 0.00000 -0.00207 1.83589 R18 2.53457 0.02007 0.02082 0.00000 0.02082 2.55539 R19 2.27448 0.00949 0.01143 0.00000 0.01143 2.28591 R20 2.71335 0.00434 0.00256 0.00000 0.00256 2.71591 R21 2.04629 0.00636 0.01167 0.00000 0.01167 2.05795 R22 2.05747 0.00234 0.00708 0.00000 0.00708 2.06455 R23 2.05130 0.00054 0.00797 0.00000 0.00797 2.05928 R24 2.89113 -0.00172 0.00127 0.00000 0.00126 2.89239 R25 2.06492 0.00496 0.01272 0.00000 0.01272 2.07764 R26 2.70268 0.00418 -0.00185 0.00000 -0.00185 2.70083 R27 2.90316 0.00210 -0.01646 0.00000 -0.01646 2.88671 R28 2.88731 0.00365 0.00599 0.00000 0.00598 2.89329 R29 2.05200 0.00680 0.01465 0.00000 0.01465 2.06665 R30 2.68791 0.00161 0.00290 0.00000 0.00290 2.69081 R31 2.67191 0.00031 0.00367 0.00000 0.00367 2.67558 R32 2.92494 -0.00110 0.00301 0.00000 0.00302 2.92796 R33 2.04926 0.00645 0.01181 0.00000 0.01181 2.06107 R34 2.69806 0.00085 -0.00207 0.00000 -0.00207 2.69599 R35 2.95306 -0.00064 -0.00287 0.00000 -0.00286 2.95020 R36 2.06106 0.00600 0.01218 0.00000 0.01218 2.07325 R37 2.67506 -0.00266 0.00157 0.00000 0.00157 2.67663 R38 2.04758 0.00634 0.01273 0.00000 0.01273 2.06031 R39 2.71295 0.00292 -0.00203 0.00000 -0.00203 2.71092 R40 1.83520 -0.00072 -0.00195 0.00000 -0.00195 1.83325 R41 1.83384 -0.00074 -0.00112 0.00000 -0.00112 1.83273 R42 2.50828 0.00199 0.01216 0.00000 0.01216 2.52044 R43 2.27754 0.01233 0.01245 0.00000 0.01245 2.28999 R44 1.86054 -0.00094 -0.00141 0.00000 -0.00141 1.85913 R45 2.90363 0.00492 -0.00098 0.00000 -0.00098 2.90265 R46 2.06151 0.00567 0.01352 0.00000 0.01352 2.07503 R47 2.69076 0.00199 0.00205 0.00000 0.00206 2.69282 R48 2.88311 -0.00166 -0.00855 0.00000 -0.00855 2.87456 R49 2.94249 -0.00357 -0.00040 0.00000 -0.00042 2.94206 R50 2.04519 0.00642 0.01342 0.00000 0.01342 2.05861 R51 2.67249 0.00317 0.00930 0.00000 0.00928 2.68177 R52 2.66898 0.00266 0.01184 0.00000 0.01184 2.68082 R53 2.92332 -0.00017 -0.00083 0.00000 -0.00082 2.92250 R54 2.05994 0.00529 0.01224 0.00000 0.01224 2.07218 R55 2.68353 0.00038 -0.00103 0.00000 -0.00103 2.68250 R56 2.98222 -0.00530 -0.01088 0.00000 -0.01087 2.97135 R57 2.04192 0.00843 0.01584 0.00000 0.01584 2.05777 R58 2.69693 -0.00437 -0.00478 0.00000 -0.00478 2.69215 R59 2.03998 0.00563 0.01245 0.00000 0.01245 2.05243 R60 2.70207 0.00680 0.00371 0.00000 0.00371 2.70578 R61 1.84046 0.00011 -0.00084 0.00000 -0.00084 1.83962 R62 1.83948 -0.00068 -0.00218 0.00000 -0.00218 1.83730 R63 2.52198 0.00211 0.01368 0.00000 0.01368 2.53565 R64 2.28199 0.00835 0.00875 0.00000 0.00875 2.29074 R65 2.72894 0.00052 -0.00540 0.00000 -0.00540 2.72354 R66 2.04404 0.00538 0.01095 0.00000 0.01095 2.05498 R67 2.05291 0.00431 0.00877 0.00000 0.00877 2.06168 R68 2.05204 0.00438 0.00881 0.00000 0.00881 2.06085 R69 2.94121 -0.00095 -0.00152 0.00000 -0.00151 2.93970 R70 2.04747 0.00717 0.01586 0.00000 0.01586 2.06333 R71 2.67839 -0.00258 -0.00012 0.00000 -0.00012 2.67827 R72 2.90831 0.00056 -0.01193 0.00000 -0.01193 2.89638 R73 2.96665 -0.00210 -0.00581 0.00000 -0.00583 2.96082 R74 2.04726 0.00666 0.01238 0.00000 0.01238 2.05964 R75 2.70808 -0.00248 0.00376 0.00000 0.00375 2.71184 R76 2.62955 0.00079 0.00511 0.00000 0.00511 2.63465 R77 2.89197 0.00198 0.00288 0.00000 0.00288 2.89484 R78 2.06580 0.00358 0.00916 0.00000 0.00916 2.07496 R79 2.68888 -0.00080 -0.00113 0.00000 -0.00113 2.68774 R80 2.89512 0.00622 0.00620 0.00000 0.00621 2.90133 R81 2.05269 0.00653 0.01389 0.00000 0.01389 2.06658 R82 2.68248 -0.00310 -0.00479 0.00000 -0.00479 2.67768 R83 2.05545 0.00540 0.01192 0.00000 0.01192 2.06737 R84 1.84293 -0.00081 -0.00346 0.00000 -0.00346 1.83948 R85 1.83684 -0.00068 -0.00173 0.00000 -0.00173 1.83511 R86 1.84153 -0.00045 -0.00196 0.00000 -0.00196 1.83957 R87 2.51911 0.00390 0.01344 0.00000 0.01344 2.53254 R88 2.28560 0.00952 0.00988 0.00000 0.00988 2.29549 R89 2.72445 -0.00030 -0.00464 0.00000 -0.00464 2.71981 R90 2.05217 0.00431 0.00870 0.00000 0.00870 2.06087 R91 2.05398 0.00452 0.00863 0.00000 0.00863 2.06261 R92 2.04431 0.00542 0.01065 0.00000 0.01065 2.05497 A1 2.17384 -0.00686 -0.00447 0.00000 -0.00444 2.16940 A2 2.11535 -0.01157 -0.00291 0.00000 -0.00291 2.11244 A3 1.99399 0.01842 0.00729 0.00000 0.00729 2.00128 A4 1.95496 -0.00074 0.00259 0.00000 0.00259 1.95755 A5 1.98237 0.00010 0.00249 0.00000 0.00252 1.98489 A6 1.83347 0.00125 0.00099 0.00000 0.00099 1.83446 A7 1.82651 0.00032 0.00071 0.00000 0.00070 1.82722 A8 1.93597 -0.00009 0.00477 0.00000 0.00478 1.94075 A9 1.93323 -0.00091 -0.01176 0.00000 -0.01177 1.92146 A10 1.92080 -0.00172 -0.00158 0.00000 -0.00156 1.91923 A11 1.88914 0.00028 0.00378 0.00000 0.00380 1.89294 A12 1.91229 0.00122 0.00051 0.00000 0.00051 1.91280 A13 1.89273 0.00111 0.00956 0.00000 0.00957 1.90230 A14 1.99961 -0.00058 -0.00738 0.00000 -0.00738 1.99223 A15 1.84492 -0.00019 -0.00428 0.00000 -0.00430 1.84062 A16 1.90387 0.00032 0.00280 0.00000 0.00283 1.90670 A17 1.88168 0.00038 0.00538 0.00000 0.00536 1.88704 A18 1.97708 -0.00048 -0.00375 0.00000 -0.00374 1.97334 A19 1.90728 -0.00006 0.00108 0.00000 0.00110 1.90838 A20 1.96615 -0.00019 -0.00296 0.00000 -0.00298 1.96318 A21 1.82364 0.00006 -0.00225 0.00000 -0.00225 1.82138 A22 2.13380 0.00379 0.00028 0.00000 0.00031 2.13411 A23 2.07468 -0.00172 0.00884 0.00000 0.00883 2.08351 A24 2.07464 -0.00206 -0.00923 0.00000 -0.00924 2.06540 A25 2.04727 0.00336 0.00522 0.00000 0.00525 2.05252 A26 2.05132 -0.00215 -0.00487 0.00000 -0.00487 2.04645 A27 1.86102 0.00011 0.00526 0.00000 0.00526 1.86628 A28 1.88338 -0.00008 0.00167 0.00000 0.00167 1.88504 A29 2.04893 0.04653 0.04164 0.00000 0.04166 2.09059 A30 2.11521 -0.01941 -0.01010 0.00000 -0.01009 2.10512 A31 2.11899 -0.02715 -0.03177 0.00000 -0.03176 2.08723 A32 2.12350 0.05055 0.02490 0.00000 0.02490 2.14840 A33 1.83536 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0.02209 -2.00379 D163 0.00384 0.00140 0.02066 0.00000 0.02062 0.02446 D164 2.11629 0.00293 0.02349 0.00000 0.02348 2.13977 D165 2.23522 -0.00197 0.00123 0.00000 0.00120 2.23642 D166 -2.01825 0.00009 -0.00025 0.00000 -0.00027 -2.01851 D167 0.09420 0.00162 0.00259 0.00000 0.00259 0.09680 D168 0.19483 0.00096 0.01904 0.00000 0.01903 0.21386 D169 2.22456 0.00302 0.01757 0.00000 0.01756 2.24212 D170 -1.94618 0.00454 0.02040 0.00000 0.02042 -1.92575 D171 1.47675 0.00245 -0.04191 0.00000 -0.04188 1.43486 D172 -0.76721 0.00015 -0.04372 0.00000 -0.04375 -0.81097 D173 -2.84000 0.00325 -0.03539 0.00000 -0.03538 -2.87538 D174 2.86008 -0.00340 -0.03418 0.00000 -0.03419 2.82588 D175 -1.31300 -0.00491 -0.03562 0.00000 -0.03560 -1.34860 D176 0.77411 -0.00002 -0.02648 0.00000 -0.02648 0.74763 D177 3.12887 -0.00103 0.00534 0.00000 0.00524 3.13411 D178 0.03842 0.00070 0.01714 0.00000 0.01725 0.05567 D179 3.11515 0.00005 0.00015 0.00000 0.00015 3.11531 D180 -1.07571 -0.00015 -0.00202 0.00000 -0.00203 -1.07774 D181 1.02820 0.00031 0.00157 0.00000 0.00158 1.02978 D182 -2.45629 0.00380 -0.00025 0.00000 -0.00023 -2.45652 D183 1.71391 -0.00215 -0.01017 0.00000 -0.01016 1.70375 D184 -0.38284 -0.00063 -0.00563 0.00000 -0.00563 -0.38847 D185 1.79725 0.00374 0.00439 0.00000 0.00439 1.80164 D186 -0.31574 -0.00221 -0.00553 0.00000 -0.00553 -0.32127 D187 -2.41249 -0.00069 -0.00099 0.00000 -0.00100 -2.41349 D188 -0.44729 0.00348 0.01157 0.00000 0.01156 -0.43572 D189 -2.56028 -0.00247 0.00165 0.00000 0.00164 -2.55864 D190 1.62616 -0.00095 0.00618 0.00000 0.00617 1.63233 D191 -0.74641 0.00147 0.00326 0.00000 0.00326 -0.74315 D192 -2.79814 0.00047 -0.00216 0.00000 -0.00219 -2.80033 D193 1.45529 0.00059 0.00238 0.00000 0.00239 1.45768 D194 2.02804 0.00158 -0.03314 0.00000 -0.03313 1.99491 D195 -1.09491 0.00113 -0.03625 0.00000 -0.03623 -1.13114 D196 -2.22780 0.00127 -0.01829 0.00000 -0.01830 -2.24610 D197 0.93244 0.00081 -0.02140 0.00000 -0.02140 0.91104 D198 -0.20296 0.00013 -0.02987 0.00000 -0.02988 -0.23285 D199 2.95727 -0.00032 -0.03298 0.00000 -0.03298 2.92429 D200 1.84188 -0.00050 0.02036 0.00000 0.02036 1.86223 D201 -0.23851 -0.00096 0.01286 0.00000 0.01287 -0.22564 D202 -2.36499 -0.00004 0.01571 0.00000 0.01571 -2.34928 D203 -0.29266 -0.00161 0.00842 0.00000 0.00842 -0.28424 D204 -2.37305 -0.00206 0.00092 0.00000 0.00094 -2.37212 D205 1.78366 -0.00115 0.00377 0.00000 0.00377 1.78743 D206 -2.38666 0.00045 0.02752 0.00000 0.02751 -2.35915 D207 1.81613 -0.00001 0.02002 0.00000 0.02002 1.83615 D208 -0.31034 0.00091 0.02287 0.00000 0.02286 -0.28748 D209 1.08049 0.00120 -0.00378 0.00000 -0.00377 1.07671 D210 -1.07245 0.00089 -0.01678 0.00000 -0.01678 -1.08923 D211 -3.07697 0.00099 -0.01097 0.00000 -0.01101 -3.08797 D212 1.15947 -0.00111 0.01893 0.00000 0.01892 1.17839 D213 -3.01196 -0.00088 0.03048 0.00000 0.03049 -2.98147 D214 -0.96596 -0.00071 0.02964 0.00000 0.02964 -0.93632 D215 -0.69546 0.00084 -0.00894 0.00000 -0.00894 -0.70439 D216 1.35839 0.00002 -0.00103 0.00000 -0.00102 1.35736 D217 -2.87057 -0.00248 -0.00555 0.00000 -0.00555 -2.87612 D218 1.38097 0.00132 0.00182 0.00000 0.00182 1.38279 D219 -2.84837 0.00049 0.00973 0.00000 0.00973 -2.83864 D220 -0.79415 -0.00200 0.00521 0.00000 0.00521 -0.78894 D221 -2.81794 0.00156 -0.00309 0.00000 -0.00309 -2.82102 D222 -0.76409 0.00073 0.00483 0.00000 0.00483 -0.75926 D223 1.29014 -0.00176 0.00031 0.00000 0.00031 1.29044 D224 1.00508 -0.00031 0.01445 0.00000 0.01445 1.01953 D225 3.13336 -0.00022 0.01156 0.00000 0.01155 -3.13827 D226 -1.09289 0.00035 0.01055 0.00000 0.01056 -1.08233 D227 -1.06386 0.00329 0.00964 0.00000 0.00963 -1.05423 D228 1.02008 0.00020 0.00772 0.00000 0.00773 1.02781 D229 3.13042 -0.00098 0.00076 0.00000 0.00077 3.13119 D230 -3.10115 0.00264 -0.00385 0.00000 -0.00386 -3.10501 D231 -1.01721 -0.00046 -0.00577 0.00000 -0.00576 -1.02297 D232 1.09312 -0.00163 -0.01272 0.00000 -0.01271 1.08041 D233 1.14476 0.00318 0.00812 0.00000 0.00811 1.15287 D234 -3.05449 0.00009 0.00621 0.00000 0.00621 -3.04828 D235 -0.94415 -0.00109 -0.00075 0.00000 -0.00074 -0.94489 D236 0.69686 0.00088 -0.03954 0.00000 -0.03954 0.65732 D237 -1.48432 0.00061 -0.03629 0.00000 -0.03630 -1.52062 D238 2.74806 0.00048 -0.03192 0.00000 -0.03190 2.71616 D239 -3.12075 -0.00025 -0.00367 0.00000 -0.00370 -3.12445 D240 0.00145 0.00031 -0.00013 0.00000 -0.00011 0.00134 D241 -0.99643 0.00020 -0.00829 0.00000 -0.00829 -1.00473 D242 1.11550 0.00020 -0.00573 0.00000 -0.00573 1.10977 D243 -3.08679 0.00018 -0.00597 0.00000 -0.00597 -3.09276 Item Value Threshold Converged? Maximum Force 0.050554 0.000450 NO RMS Force 0.004829 0.000300 NO Maximum Displacement 0.676293 0.001800 NO RMS Displacement 0.150952 0.001200 NO Predicted change in Energy=-4.222243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:43:06 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.142662 -0.147622 -0.916013 2 6 0 5.412143 0.415948 0.659135 3 6 0 5.439370 1.834233 0.072305 4 6 0 5.638940 1.768345 -1.452267 5 6 0 6.764480 0.816898 -1.765131 6 1 0 6.278612 2.377928 0.518413 7 1 0 4.711309 1.393988 -1.901813 8 1 0 7.267563 0.911935 -2.719008 9 1 0 5.400565 0.422113 1.745788 10 8 0 6.558265 -0.374724 0.311851 11 8 0 4.234893 -0.177332 0.137271 12 8 0 4.282283 2.534277 0.473038 13 1 0 3.522483 2.072467 0.081643 14 8 0 5.826872 3.045137 -2.044358 15 1 0 6.597741 3.460674 -1.623741 16 6 0 8.256423 -1.089402 -1.262572 17 8 0 9.098877 -1.518128 -0.295589 18 8 0 8.424443 -1.451081 -2.404592 19 6 0 9.028591 -1.061713 1.065395 20 1 0 9.960506 -1.393148 1.521089 21 1 0 8.962506 0.027300 1.122582 22 1 0 8.181188 -1.505547 1.587329 23 6 0 2.566572 -1.075778 1.657065 24 6 0 1.280608 -0.880995 -0.401625 25 6 0 1.790263 -2.310828 -0.601571 26 6 0 3.316371 -2.381253 -0.343305 27 6 0 3.772322 -1.380636 0.764915 28 1 0 2.181039 -2.030660 2.042211 29 1 0 1.618047 -2.574723 -1.645727 30 1 0 3.523854 -3.395989 0.018527 31 1 0 4.571975 -1.809219 1.369526 32 1 0 1.787789 -0.231046 -1.120201 33 8 0 1.537724 -0.413429 0.918531 34 8 0 -0.091436 -0.690681 -0.694745 35 8 0 1.106695 -3.202391 0.277745 36 1 0 0.514193 -3.734856 -0.275917 37 8 0 3.951572 -2.151386 -1.588258 38 1 0 4.796351 -1.701040 -1.432954 39 6 0 2.901375 -0.201266 2.863978 40 8 0 1.948336 0.650168 3.245660 41 8 0 3.949921 -0.316273 3.460476 42 6 0 -2.118328 -0.103135 0.396593 43 6 0 -3.651186 -0.817401 -1.274155 44 6 0 -3.305555 -2.241548 -0.748608 45 6 0 -1.803082 -2.460516 -0.454763 46 6 0 -1.084850 -1.221243 0.193841 47 1 0 -2.878982 -0.441852 1.112421 48 1 0 -3.580687 -2.958200 -1.531640 49 1 0 -1.774000 -3.297184 0.241582 50 1 0 -0.634926 -1.494534 1.143836 51 1 0 -3.644067 -0.777842 -2.362783 52 8 0 -2.725178 0.175926 -0.862147 53 8 0 -4.940464 -0.474025 -0.792120 54 8 0 -3.994015 -2.538328 0.456788 55 1 0 -4.943684 -2.495213 0.247170 56 8 0 -1.110731 -2.912681 -1.614829 57 1 0 -0.906065 -2.126775 -2.149384 58 6 0 -1.516593 1.167988 0.976309 59 8 0 -1.976118 2.282249 0.386635 60 8 0 -0.754522 1.174397 1.918995 61 6 0 -1.444907 3.517659 0.905031 62 1 0 -1.898013 4.301313 0.302427 63 1 0 -1.708791 3.636077 1.956987 64 1 0 -0.359008 3.535651 0.805996 65 6 0 -7.286008 -0.026209 -1.126308 66 6 0 -6.840929 1.944212 0.208943 67 6 0 -5.619722 2.394285 -0.663378 68 6 0 -5.530236 1.595967 -1.967736 69 6 0 -5.855887 0.115891 -1.721723 70 1 0 -7.973757 -0.266401 -1.939624 71 1 0 -4.699931 2.227020 -0.087481 72 1 0 -6.278635 2.004672 -2.652418 73 1 0 -5.793495 -0.421990 -2.672324 74 1 0 -6.526980 1.365791 1.077722 75 8 0 -7.773876 1.183721 -0.572472 76 8 0 -7.533008 3.044647 0.712788 77 1 0 -7.937911 3.478002 -0.059080 78 8 0 -5.736751 3.762605 -1.033404 79 1 0 -5.790466 4.269802 -0.207024 80 8 0 -4.279339 1.715650 -2.622514 81 1 0 -3.578165 1.738306 -1.947634 82 6 0 -7.331600 -1.213233 -0.157773 83 8 0 -7.552719 -0.841724 1.110741 84 8 0 -7.165704 -2.362296 -0.515094 85 1 0 1.193232 0.645953 2.615041 86 6 0 -7.586253 -1.905155 2.079997 87 1 0 -8.349896 -2.637956 1.816969 88 1 0 -6.616166 -2.401811 2.140082 89 1 0 -7.823610 -1.424755 3.026256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1295112 0.0235482 0.0224816 Leave Link 202 at Thu Mar 27 10:43:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7811.9666804234 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 10:43:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.05D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 743 743 743 743 743 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:43:08 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:43:09 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.001562 -0.000898 -0.004372 Rot= 1.000000 -0.000008 0.000103 0.000108 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.001852 0.000331 0.005320 Rot= 1.000000 -0.000031 -0.000202 -0.000092 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.26D-01 Max alpha theta= 4.934 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 10:43:12 2014, MaxMem= 1048576000 cpu: 28.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94946480967 DIIS: error= 2.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94946480967 IErMin= 1 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.229 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=2.64D-03 OVMax= 2.24D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.34D-05 CP: 1.00D+00 E= -2856.94956830421 Delta-E= -0.000103494538 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94956830421 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: 0.390D+00 0.610D+00 Coeff-En: 0.119D-02 0.999D+00 Coeff: 0.389D+00 0.611D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=1.94D-03 DE=-1.03D-04 OVMax= 2.25D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 9.04D-01 E= -2856.94960019367 Delta-E= -0.000031889460 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94960019367 IErMin= 3 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-05 BMatP= 9.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.971D-02 0.426D+00 0.564D+00 Coeff-En: 0.000D+00 0.383D+00 0.617D+00 Coeff: 0.969D-02 0.426D+00 0.564D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.43D-06 MaxDP=1.17D-03 DE=-3.19D-05 OVMax= 1.63D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.19D-06 CP: 1.00D+00 9.63D-01 5.79D-01 E= -2856.94963609089 Delta-E= -0.000035897225 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94963609089 IErMin= 4 ErrMin= 5.70D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 5.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-02 0.255D+00 0.367D+00 0.386D+00 Coeff: -0.909D-02 0.255D+00 0.367D+00 0.386D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.89D-04 DE=-3.59D-05 OVMax= 5.56D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.94955824031 Delta-E= 0.000077850587 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94955824031 IErMin= 1 ErrMin= 7.07D-05 ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-06 BMatP= 6.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.89D-04 DE= 7.79D-05 OVMax= 2.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -2856.94956386042 Delta-E= -0.000005620117 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94956386042 IErMin= 2 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-07 BMatP= 6.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-01 0.906D+00 Coeff: 0.940D-01 0.906D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=2.62D-04 DE=-5.62D-06 OVMax= 5.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.01D+00 E= -2856.94956279400 Delta-E= 0.000001066426 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94956386042 IErMin= 2 ErrMin= 2.18D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 5.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-02 0.658D+00 0.348D+00 Coeff: -0.626D-02 0.658D+00 0.348D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.92D-04 DE= 1.07D-06 OVMax= 3.64D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.84D-07 CP: 1.00D+00 1.01D+00 3.68D-01 E= -2856.94956427653 Delta-E= -0.000001482535 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94956427653 IErMin= 4 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 5.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.370D+00 0.203D+00 0.432D+00 Coeff: -0.509D-02 0.370D+00 0.203D+00 0.432D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.55D-05 DE=-1.48D-06 OVMax= 1.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.97D-08 CP: 1.00D+00 1.01D+00 3.69D-01 6.33D-01 E= -2856.94956428813 Delta-E= -0.000000011594 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94956428813 IErMin= 5 ErrMin= 6.33D-07 ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.112D+00 0.626D-01 0.211D+00 0.616D+00 Coeff: -0.178D-02 0.112D+00 0.626D-01 0.211D+00 0.616D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=2.44D-06 DE=-1.16D-08 OVMax= 3.38D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 1.01D+00 3.69D-01 6.61D-01 8.45D-01 E= -2856.94956428870 Delta-E= -0.000000000573 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94956428870 IErMin= 6 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-11 BMatP= 6.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03 0.119D-01 0.723D-02 0.514D-01 0.290D+00 0.640D+00 Coeff: -0.287D-03 0.119D-01 0.723D-02 0.514D-01 0.290D+00 0.640D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.19D-06 DE=-5.73D-10 OVMax= 1.77D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.03D-09 CP: 1.00D+00 1.01D+00 3.70D-01 6.69D-01 8.73D-01 CP: 7.67D-01 E= -2856.94956428839 Delta-E= 0.000000000306 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.94956428870 IErMin= 7 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 6.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-05-0.357D-02-0.165D-02 0.109D-01 0.118D+00 0.389D+00 Coeff-Com: 0.488D+00 Coeff: -0.269D-05-0.357D-02-0.165D-02 0.109D-01 0.118D+00 0.389D+00 Coeff: 0.488D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=6.38D-07 DE= 3.06D-10 OVMax= 8.99D-07 SCF Done: E(RB3LYP) = -2856.94956429 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0086 KE= 2.832558696539D+03 PE=-2.231603372472D+04 EE= 8.814558783474D+03 Leave Link 502 at Thu Mar 27 10:46:07 2014, MaxMem= 1048576000 cpu: 1389.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 10:46:07 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 10:46:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 10:47:02 2014, MaxMem= 1048576000 cpu: 439.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.72402868D+00 2.82746154D-01 8.51855359D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002048819 0.001914989 0.001486972 2 6 -0.001501184 -0.002520395 -0.005448122 3 6 -0.002374357 0.000038189 0.001140010 4 6 0.001466577 0.002111689 0.000217217 5 6 -0.002155406 0.000491051 0.000396955 6 1 0.002006420 -0.000359684 0.000323641 7 1 -0.000812165 -0.000586738 -0.000925259 8 1 0.000259229 -0.001105311 -0.001152460 9 1 -0.000897494 -0.000080652 0.002361232 10 8 -0.003248775 0.002751958 -0.000360966 11 8 0.002474044 0.000213765 0.000630494 12 8 0.000531724 0.001768912 -0.001401897 13 1 -0.000117625 -0.001224896 0.001346451 14 8 -0.000239293 0.000050164 0.001082293 15 1 0.000095454 -0.000398930 -0.000359639 16 6 0.003329395 -0.002127024 0.000790096 17 8 -0.003509295 -0.000746421 -0.001126730 18 8 0.001805788 0.000278083 -0.000286667 19 6 0.002738378 -0.000496347 0.001133015 20 1 0.001914567 -0.000304067 -0.000009543 21 1 0.000333815 0.000549466 0.000081211 22 1 0.000547056 -0.000456736 0.000228072 23 6 -0.001352852 -0.001729933 -0.002883295 24 6 -0.003781724 -0.001172659 0.000794526 25 6 -0.000019711 0.001370392 0.002640716 26 6 0.001279285 0.001820929 -0.003671575 27 6 -0.002317896 0.000748977 0.000177874 28 1 0.000721859 -0.000972893 0.001011370 29 1 0.000965564 -0.001937415 -0.001481137 30 1 -0.000556105 -0.001410853 0.000905004 31 1 0.001195777 -0.001129742 0.000608905 32 1 0.000829792 0.001257923 -0.000751807 33 8 -0.000415732 0.001064847 -0.001437586 34 8 0.002079779 0.000683158 -0.000035666 35 8 0.002814350 -0.002704393 -0.001058896 36 1 -0.001892141 0.001733486 -0.000706252 37 8 -0.000754018 -0.000604428 0.001229410 38 1 -0.000666480 0.000923004 0.000188918 39 6 -0.001524325 0.002822817 0.000787836 40 8 -0.000948390 0.000615996 -0.000426801 41 8 0.000176529 -0.000537191 0.000696403 42 6 -0.000303439 0.000072693 -0.001532101 43 6 -0.002126214 0.003691706 0.005254368 44 6 -0.000670688 0.001024621 0.000580788 45 6 0.001548764 0.000987130 -0.003920198 46 6 -0.001367802 0.002503640 0.001304953 47 1 -0.000053878 -0.001011899 0.001111389 48 1 -0.000402395 -0.000896617 -0.000724033 49 1 -0.000016505 -0.000915912 0.002314455 50 1 0.000979610 -0.000078527 0.001241890 51 1 0.000641039 -0.000631480 -0.001671725 52 8 0.001228965 -0.003785736 -0.001683908 53 8 0.001579064 -0.004384148 -0.001367607 54 8 0.000039044 0.000065687 0.000258318 55 1 -0.000237791 0.000836351 0.000210605 56 8 -0.002832220 -0.000909228 -0.000477832 57 1 0.002951415 0.000733398 0.001881170 58 6 -0.001641855 0.003323683 -0.001824977 59 8 0.001410298 -0.002233322 -0.000271250 60 8 0.003279353 -0.001844211 0.003040225 61 6 -0.000159229 0.000604476 0.000426162 62 1 -0.000734029 0.000869317 -0.000979112 63 1 -0.000438308 -0.000219054 0.001139246 64 1 0.001195950 -0.000242847 -0.000282013 65 6 0.001275818 0.004193361 0.002062648 66 6 -0.002284944 0.000780881 -0.002533569 67 6 -0.001246459 0.001895485 -0.001340722 68 6 0.002939923 -0.002800980 0.000199202 69 6 -0.001146531 0.000823703 0.001081631 70 1 -0.001212859 -0.000382156 -0.000988740 71 1 0.000315337 0.000330922 0.001103932 72 1 -0.001425207 0.000053299 -0.000918688 73 1 -0.000458400 -0.001201646 -0.000794509 74 1 0.001945090 -0.001768591 0.000546011 75 8 0.001114310 0.000865176 0.000317718 76 8 -0.000851143 -0.002541900 0.000360651 77 1 0.001214217 0.001690440 -0.000397900 78 8 0.000470715 -0.000026459 -0.000309858 79 1 -0.000655671 -0.000289228 0.000160669 80 8 -0.001285689 0.004936170 -0.001010506 81 1 0.000006106 -0.002369173 0.000417296 82 6 -0.000316781 -0.000145956 0.003044821 83 8 -0.000562512 -0.000415176 -0.001939518 84 8 0.001547218 -0.000938274 -0.000440376 85 1 0.000539348 -0.000407257 0.000155177 86 6 -0.000445622 -0.000176083 0.000015662 87 1 -0.000784687 -0.000757200 -0.000608244 88 1 0.001450310 -0.000269772 -0.000189733 89 1 -0.000442636 0.000757606 0.001243811 ------------------------------------------------------------------- Cartesian Forces: Max 0.005448122 RMS 0.001569583 Leave Link 716 at Thu Mar 27 10:47:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015815553 RMS 0.001670740 Search for a local minimum. Step number 6 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16707D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00311 0.00334 0.00469 0.00481 Eigenvalues --- 0.00543 0.00570 0.00572 0.00677 0.00740 Eigenvalues --- 0.00956 0.00975 0.01003 0.01027 0.01057 Eigenvalues --- 0.01068 0.01272 0.01275 0.01297 0.01323 Eigenvalues --- 0.01333 0.01365 0.01373 0.01414 0.01429 Eigenvalues --- 0.01457 0.01462 0.01464 0.01479 0.01493 Eigenvalues --- 0.01507 0.01546 0.01553 0.01562 0.01610 Eigenvalues --- 0.01637 0.01710 0.01825 0.02153 0.02189 Eigenvalues --- 0.02218 0.02298 0.02365 0.02844 0.02981 Eigenvalues --- 0.03089 0.03302 0.03468 0.03488 0.03881 Eigenvalues --- 0.03999 0.04194 0.04352 0.04372 0.04498 Eigenvalues --- 0.04580 0.04676 0.04714 0.04753 0.04825 Eigenvalues --- 0.04859 0.04885 0.04934 0.04983 0.05095 Eigenvalues --- 0.05119 0.05126 0.05175 0.05211 0.05419 Eigenvalues --- 0.05475 0.05520 0.05884 0.05969 0.06009 Eigenvalues --- 0.06197 0.06313 0.06380 0.06408 0.06735 Eigenvalues --- 0.06742 0.06831 0.06869 0.07008 0.07025 Eigenvalues --- 0.07041 0.07137 0.07255 0.07410 0.07696 Eigenvalues --- 0.07774 0.08250 0.08486 0.08746 0.09380 Eigenvalues --- 0.09458 0.09718 0.09953 0.10071 0.10183 Eigenvalues --- 0.10215 0.10679 0.10682 0.10718 0.11023 Eigenvalues --- 0.11200 0.11214 0.11909 0.12421 0.13477 Eigenvalues --- 0.13533 0.14941 0.15735 0.15883 0.15893 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16030 0.16063 0.16131 0.16308 Eigenvalues --- 0.16609 0.16920 0.17688 0.17834 0.17873 Eigenvalues --- 0.18027 0.18906 0.19157 0.19218 0.19371 Eigenvalues --- 0.19573 0.20058 0.20172 0.20205 0.20416 Eigenvalues --- 0.20501 0.21312 0.22871 0.23889 0.24566 Eigenvalues --- 0.24869 0.24988 0.24992 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25630 0.25814 0.26004 0.26286 Eigenvalues --- 0.26604 0.27072 0.27191 0.27522 0.27745 Eigenvalues --- 0.27843 0.27905 0.27959 0.28187 0.28244 Eigenvalues --- 0.28399 0.28794 0.30348 0.30412 0.30435 Eigenvalues --- 0.30480 0.30499 0.30572 0.30664 0.30705 Eigenvalues --- 0.30735 0.30769 0.30795 0.30860 0.30931 Eigenvalues --- 0.31003 0.31039 0.31068 0.31089 0.31205 Eigenvalues --- 0.31471 0.31557 0.31652 0.31774 0.31800 Eigenvalues --- 0.31813 0.31895 0.31941 0.31955 0.31959 Eigenvalues --- 0.32367 0.32459 0.33488 0.34002 0.38753 Eigenvalues --- 0.38876 0.39084 0.40027 0.40637 0.40776 Eigenvalues --- 0.40845 0.40988 0.41025 0.41194 0.41370 Eigenvalues --- 0.41724 0.41775 0.42005 0.42364 0.42823 Eigenvalues --- 0.42874 0.43035 0.43224 0.43379 0.43742 Eigenvalues --- 0.43960 0.44307 0.44689 0.45665 0.46109 Eigenvalues --- 0.46686 0.50088 0.52386 0.52761 0.53313 Eigenvalues --- 0.53386 0.53432 0.53449 0.53713 0.53777 Eigenvalues --- 0.53805 0.53895 0.54015 0.54140 0.54267 Eigenvalues --- 0.54816 0.61484 0.88652 0.89186 0.90105 Eigenvalues --- 0.90635 RFO step: Lambda=-9.38943641D-03 EMin= 2.98332378D-03 Quartic linear search produced a step of -0.01237. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.17532633 RMS(Int)= 0.00282918 Iteration 2 RMS(Cart)= 0.00958598 RMS(Int)= 0.00005272 Iteration 3 RMS(Cart)= 0.00001820 RMS(Int)= 0.00005241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005241 ITry= 1 IFail=0 DXMaxC= 7.16D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00110 0.00000 0.00298 0.00299 2.53432 R2 2.60532 0.00017 0.00004 -0.00164 -0.00157 2.60374 R3 2.83302 0.00721 -0.00008 0.02042 0.02034 2.85337 R4 2.90099 0.00005 0.00000 -0.00024 -0.00028 2.90071 R5 2.05363 0.00237 0.00015 0.00003 0.00018 2.05381 R6 2.71185 -0.00069 0.00000 -0.00449 -0.00447 2.70738 R7 2.67931 -0.00192 0.00007 -0.00925 -0.00919 2.67012 R8 2.90827 -0.00031 0.00000 -0.00091 -0.00091 2.90736 R9 2.06918 0.00149 0.00011 -0.00041 -0.00031 2.06887 R10 2.66545 -0.00009 -0.00002 0.00113 0.00111 2.66656 R11 2.84714 0.00005 -0.00006 0.00358 0.00351 2.85065 R12 2.07245 0.00127 0.00014 -0.00270 -0.00256 2.06989 R13 2.68320 -0.00064 -0.00003 -0.00013 -0.00016 2.68305 R14 2.04580 0.00104 0.00006 0.00022 0.00029 2.04609 R15 2.70953 -0.00009 0.00000 -0.00116 -0.00116 2.70838 R16 1.83581 0.00013 -0.00001 0.00071 0.00070 1.83651 R17 1.83589 -0.00025 -0.00002 0.00031 0.00029 1.83617 R18 2.55539 0.00195 0.00019 -0.01187 -0.01168 2.54371 R19 2.28591 0.00044 0.00010 -0.00505 -0.00495 2.28096 R20 2.71591 0.00087 0.00002 -0.00270 -0.00268 2.71323 R21 2.05795 0.00173 0.00011 0.00007 0.00017 2.05813 R22 2.06455 0.00053 0.00006 -0.00034 -0.00028 2.06427 R23 2.05928 -0.00013 0.00007 -0.00191 -0.00183 2.05744 R24 2.89239 0.00038 0.00001 -0.00094 -0.00094 2.89145 R25 2.07764 0.00095 0.00012 -0.00231 -0.00219 2.07545 R26 2.70083 -0.00239 -0.00002 -0.00437 -0.00437 2.69646 R27 2.88671 0.00200 -0.00015 0.01589 0.01574 2.90245 R28 2.89329 0.00114 0.00006 -0.00080 -0.00073 2.89256 R29 2.06665 0.00163 0.00013 -0.00117 -0.00103 2.06562 R30 2.69081 -0.00325 0.00003 -0.00895 -0.00889 2.68193 R31 2.67558 -0.00551 0.00003 -0.01426 -0.01423 2.66135 R32 2.92796 -0.00082 0.00003 -0.00342 -0.00341 2.92455 R33 2.06107 0.00173 0.00011 0.00078 0.00089 2.06196 R34 2.69599 -0.00092 -0.00002 -0.00190 -0.00192 2.69407 R35 2.95020 0.00123 -0.00003 0.00320 0.00313 2.95333 R36 2.07325 0.00150 0.00011 -0.00082 -0.00071 2.07253 R37 2.67663 -0.00183 0.00001 -0.00488 -0.00486 2.67177 R38 2.06031 0.00166 0.00012 -0.00015 -0.00004 2.06027 R39 2.71092 -0.00013 -0.00002 0.00005 0.00003 2.71095 R40 1.83325 0.00061 -0.00002 0.00201 0.00199 1.83524 R41 1.83273 -0.00012 -0.00001 0.00047 0.00046 1.83319 R42 2.52044 0.00035 0.00011 -0.00636 -0.00625 2.51418 R43 2.28999 0.00055 0.00011 -0.00573 -0.00561 2.28438 R44 1.85913 -0.00051 -0.00001 -0.00133 -0.00134 1.85779 R45 2.90265 -0.00389 -0.00001 -0.00953 -0.00956 2.89309 R46 2.07503 0.00107 0.00012 -0.00254 -0.00241 2.07262 R47 2.69282 0.00065 0.00002 0.00073 0.00071 2.69354 R48 2.87456 0.00184 -0.00008 0.00877 0.00869 2.88325 R49 2.94206 -0.00103 0.00000 -0.00531 -0.00530 2.93677 R50 2.05861 0.00165 0.00012 -0.00057 -0.00045 2.05816 R51 2.68177 -0.00054 0.00009 -0.00934 -0.00929 2.67248 R52 2.68082 -0.00198 0.00011 -0.01302 -0.01291 2.66791 R53 2.92250 0.00068 -0.00001 0.00145 0.00148 2.92398 R54 2.07218 0.00120 0.00011 -0.00150 -0.00139 2.07079 R55 2.68250 0.00031 -0.00001 0.00078 0.00078 2.68328 R56 2.97135 -0.00091 -0.00010 0.00171 0.00164 2.97298 R57 2.05777 0.00218 0.00015 -0.00016 -0.00001 2.05776 R58 2.69215 -0.00103 -0.00004 0.00027 0.00023 2.69238 R59 2.05243 0.00151 0.00011 0.00009 0.00020 2.05263 R60 2.70578 0.00208 0.00003 0.00038 0.00042 2.70620 R61 1.83962 0.00022 -0.00001 0.00045 0.00044 1.84006 R62 1.83730 0.00018 -0.00002 0.00129 0.00127 1.83857 R63 2.53565 -0.00146 0.00013 -0.00944 -0.00931 2.52634 R64 2.29074 0.00442 0.00008 0.00027 0.00035 2.29109 R65 2.72354 0.00093 -0.00005 0.00438 0.00433 2.72787 R66 2.05498 0.00148 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-1.46636 D157 0.60627 0.00023 -0.00003 -0.00397 -0.00394 0.60233 D158 2.58419 0.00077 -0.00012 0.00608 0.00594 2.59013 D159 1.06259 -0.00083 0.00003 -0.01663 -0.01663 1.04597 D160 -3.03671 -0.00039 0.00004 -0.02060 -0.02053 -3.05725 D161 -1.02453 -0.00031 0.00007 -0.01755 -0.01748 -1.04201 D162 -2.00379 0.00075 0.00020 0.00828 0.00849 -1.99530 D163 0.02446 -0.00022 0.00019 0.00184 0.00203 0.02649 D164 2.13977 -0.00040 0.00022 0.00195 0.00214 2.14192 D165 2.23642 0.00150 0.00001 0.03180 0.03181 2.26823 D166 -2.01851 0.00052 0.00000 0.02536 0.02535 -1.99317 D167 0.09680 0.00035 0.00002 0.02547 0.02546 0.12226 D168 0.21386 0.00168 0.00017 0.02101 0.02119 0.23505 D169 2.24212 0.00071 0.00016 0.01457 0.01472 2.25684 D170 -1.92575 0.00053 0.00019 0.01468 0.01484 -1.91092 D171 1.43486 0.00165 -0.00038 0.08880 0.08843 1.52330 D172 -0.81097 0.00230 -0.00040 0.08823 0.08779 -0.72318 D173 -2.87538 0.00229 -0.00032 0.08578 0.08549 -2.78989 D174 2.82588 -0.00093 -0.00031 0.00145 0.00116 2.82704 D175 -1.34860 -0.00125 -0.00033 0.00026 -0.00008 -1.34868 D176 0.74763 0.00053 -0.00024 0.01094 0.01069 0.75832 D177 3.13411 -0.00017 0.00005 -0.00461 -0.00434 3.12977 D178 0.05567 -0.00069 0.00016 -0.02945 -0.02952 0.02615 D179 3.11531 0.00002 0.00000 0.00078 0.00078 3.11609 D180 -1.07774 0.00006 -0.00002 0.00226 0.00224 -1.07550 D181 1.02978 0.00003 0.00001 0.00005 0.00007 1.02985 D182 -2.45652 0.00172 0.00000 0.00781 0.00777 -2.44875 D183 1.70375 -0.00041 -0.00009 0.00244 0.00233 1.70608 D184 -0.38847 -0.00006 -0.00005 0.00087 0.00079 -0.38767 D185 1.80164 0.00155 0.00004 0.00201 0.00204 1.80368 D186 -0.32127 -0.00058 -0.00005 -0.00336 -0.00340 -0.32467 D187 -2.41349 -0.00023 -0.00001 -0.00492 -0.00494 -2.41843 D188 -0.43572 0.00091 0.00011 -0.00594 -0.00581 -0.44153 D189 -2.55864 -0.00122 0.00002 -0.01131 -0.01125 -2.56989 D190 1.63233 -0.00087 0.00006 -0.01288 -0.01279 1.61954 D191 -0.74315 0.00058 0.00003 0.00047 0.00056 -0.74260 D192 -2.80033 0.00036 -0.00002 0.00413 0.00417 -2.79617 D193 1.45768 -0.00023 0.00002 -0.00136 -0.00130 1.45637 D194 1.99491 0.00163 -0.00030 0.07249 0.07214 2.06704 D195 -1.13114 0.00153 -0.00033 0.07141 0.07103 -1.06011 D196 -2.24610 0.00060 -0.00017 0.05544 0.05529 -2.19081 D197 0.91104 0.00051 -0.00020 0.05436 0.05418 0.96522 D198 -0.23285 0.00085 -0.00027 0.06686 0.06662 -0.16623 D199 2.92429 0.00076 -0.00030 0.06578 0.06551 2.98980 D200 1.86223 -0.00085 0.00019 -0.03997 -0.03979 1.82245 D201 -0.22564 -0.00065 0.00012 -0.03523 -0.03513 -0.26078 D202 -2.34928 -0.00035 0.00014 -0.03497 -0.03485 -2.38413 D203 -0.28424 -0.00091 0.00008 -0.02944 -0.02938 -0.31362 D204 -2.37212 -0.00071 0.00001 -0.02470 -0.02473 -2.39684 D205 1.78743 -0.00041 0.00003 -0.02445 -0.02444 1.76299 D206 -2.35915 -0.00086 0.00025 -0.03993 -0.03967 -2.39882 D207 1.83615 -0.00066 0.00018 -0.03519 -0.03501 1.80114 D208 -0.28748 -0.00036 0.00021 -0.03494 -0.03473 -0.32221 D209 1.07671 0.00042 -0.00003 0.01865 0.01861 1.09532 D210 -1.08923 0.00085 -0.00015 0.03247 0.03232 -1.05691 D211 -3.08797 0.00044 -0.00010 0.02432 0.02423 -3.06374 D212 1.17839 -0.00065 0.00017 -0.04270 -0.04255 1.13583 D213 -2.98147 -0.00146 0.00028 -0.05250 -0.05224 -3.03371 D214 -0.93632 -0.00142 0.00027 -0.05214 -0.05182 -0.98814 D215 -0.70439 0.00073 -0.00008 0.01949 0.01934 -0.68506 D216 1.35736 0.00003 -0.00001 0.00475 0.00470 1.36207 D217 -2.87612 -0.00090 -0.00005 -0.00121 -0.00128 -2.87739 D218 1.38279 0.00039 0.00002 0.00805 0.00800 1.39079 D219 -2.83864 -0.00031 0.00009 -0.00670 -0.00664 -2.84528 D220 -0.78894 -0.00124 0.00005 -0.01266 -0.01262 -0.80155 D221 -2.82102 0.00078 -0.00003 0.01646 0.01640 -2.80462 D222 -0.75926 0.00008 0.00004 0.00172 0.00176 -0.75750 D223 1.29044 -0.00085 0.00000 -0.00424 -0.00422 1.28623 D224 1.01953 -0.00053 0.00013 -0.02115 -0.02098 0.99855 D225 -3.13827 -0.00055 0.00011 -0.02202 -0.02194 3.12298 D226 -1.08233 -0.00011 0.00010 -0.01380 -0.01370 -1.09604 D227 -1.05423 0.00104 0.00009 0.00207 0.00213 -1.05210 D228 1.02781 -0.00036 0.00007 -0.00399 -0.00400 1.02381 D229 3.13119 -0.00059 0.00001 -0.00679 -0.00683 3.12436 D230 -3.10501 0.00143 -0.00004 0.01934 0.01929 -3.08572 D231 -1.02297 0.00003 -0.00005 0.01327 0.01316 -1.00982 D232 1.08041 -0.00020 -0.00012 0.01048 0.01033 1.09074 D233 1.15287 0.00105 0.00007 0.01257 0.01268 1.16555 D234 -3.04828 -0.00035 0.00006 0.00650 0.00654 -3.04173 D235 -0.94489 -0.00057 -0.00001 0.00371 0.00372 -0.94118 D236 0.65732 0.00153 -0.00036 0.07044 0.07009 0.72741 D237 -1.52062 0.00151 -0.00033 0.05822 0.05791 -1.46271 D238 2.71616 0.00105 -0.00029 0.05724 0.05691 2.77307 D239 -3.12445 0.00009 -0.00003 0.00408 0.00405 -3.12040 D240 0.00134 0.00018 0.00000 0.00503 0.00503 0.00637 D241 -1.00473 0.00040 -0.00008 0.01457 0.01449 -0.99024 D242 1.10977 0.00018 -0.00005 0.01137 0.01133 1.12109 D243 -3.09276 0.00019 -0.00005 0.01168 0.01163 -3.08113 Item Value Threshold Converged? Maximum Force 0.015816 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.715873 0.001800 NO RMS Displacement 0.178190 0.001200 NO Predicted change in Energy=-5.716180D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:47:03 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.122361 -0.086426 -0.767575 2 6 0 5.330950 0.354725 0.767479 3 6 0 5.381460 1.815015 0.297167 4 6 0 5.624553 1.862846 -1.221263 5 6 0 6.752006 0.922958 -1.569166 6 1 0 6.219327 2.307738 0.800944 7 1 0 4.708974 1.529050 -1.721321 8 1 0 7.276030 1.064591 -2.506007 9 1 0 5.263865 0.278969 1.849585 10 8 0 6.499706 -0.398140 0.421368 11 8 0 4.188359 -0.201582 0.149830 12 8 0 4.221838 2.496034 0.724539 13 1 0 3.466044 2.046262 0.311072 14 8 0 5.837996 3.178290 -1.711059 15 1 0 6.605875 3.548695 -1.244917 16 6 0 8.255411 -1.004350 -1.159396 17 8 0 9.113570 -1.459886 -0.227748 18 8 0 8.438126 -1.293550 -2.316938 19 6 0 9.122421 -1.031560 1.142625 20 1 0 10.077209 -1.381439 1.532667 21 1 0 9.073265 0.056718 1.223256 22 1 0 8.301370 -1.478845 1.700471 23 6 0 2.432603 -1.163190 1.515617 24 6 0 1.248677 -0.907773 -0.599140 25 6 0 1.792245 -2.320319 -0.827664 26 6 0 3.303757 -2.376244 -0.500120 27 6 0 3.689100 -1.433649 0.685410 28 1 0 2.032166 -2.129424 1.850672 29 1 0 1.684313 -2.546476 -1.889639 30 1 0 3.500330 -3.405222 -0.175476 31 1 0 4.454354 -1.894535 1.310399 32 1 0 1.761126 -0.229322 -1.286107 33 8 0 1.452738 -0.477103 0.737667 34 8 0 -0.118626 -0.730392 -0.886198 35 8 0 1.081158 -3.265687 -0.032002 36 1 0 0.486234 -3.728875 -0.644120 37 8 0 3.993704 -2.061882 -1.693474 38 1 0 4.807945 -1.586416 -1.465437 39 6 0 2.669524 -0.311883 2.771866 40 8 0 1.686417 0.527728 3.085949 41 8 0 3.658257 -0.449900 3.453521 42 6 0 -2.069082 -0.092541 0.279063 43 6 0 -3.692673 -0.847422 -1.274310 44 6 0 -3.344385 -2.249082 -0.700571 45 6 0 -1.831207 -2.487913 -0.482866 46 6 0 -1.065405 -1.229372 0.069116 47 1 0 -2.791383 -0.390152 1.048892 48 1 0 -3.680858 -2.997003 -1.427355 49 1 0 -1.790969 -3.281937 0.261210 50 1 0 -0.563708 -1.460895 1.004283 51 1 0 -3.740218 -0.866706 -2.362235 52 8 0 -2.729728 0.140203 -0.962316 53 8 0 -4.948801 -0.473563 -0.749388 54 8 0 -3.962882 -2.461146 0.559861 55 1 0 -4.921518 -2.387604 0.405816 56 8 0 -1.201781 -3.014715 -1.647429 57 1 0 -0.938665 -2.251828 -2.190899 58 6 0 -1.392772 1.175248 0.792126 59 8 0 -1.816867 2.285866 0.180631 60 8 0 -0.583585 1.156001 1.694756 61 6 0 -1.214089 3.512306 0.645681 62 1 0 -1.646598 4.299540 0.032593 63 1 0 -1.442133 3.671562 1.700745 64 1 0 -0.131750 3.474328 0.516165 65 6 0 -7.305130 -0.052417 -0.949197 66 6 0 -6.781238 1.981636 0.223576 67 6 0 -5.643041 2.404140 -0.766219 68 6 0 -5.632782 1.521545 -2.017905 69 6 0 -5.923842 0.058194 -1.653445 70 1 0 -8.038808 -0.351620 -1.698953 71 1 0 -4.682289 2.290422 -0.247062 72 1 0 -6.442616 1.876926 -2.660185 73 1 0 -5.927315 -0.542717 -2.566947 74 1 0 -6.379055 1.435114 1.077076 75 8 0 -7.767765 1.182833 -0.436220 76 8 0 -7.430961 3.095938 0.745991 77 1 0 -7.873807 3.528230 -0.007367 78 8 0 -5.822718 3.743815 -1.208197 79 1 0 -5.845405 4.295257 -0.408678 80 8 0 -4.439929 1.627614 -2.776406 81 1 0 -3.686500 1.648298 -2.159255 82 6 0 -7.259329 -1.191588 0.084755 83 8 0 -7.471424 -0.772882 1.334703 84 8 0 -7.035519 -2.342070 -0.227438 85 1 0 1.001728 0.537213 2.380543 86 6 0 -7.413366 -1.792396 2.351580 87 1 0 -8.126092 -2.588579 2.132783 88 1 0 -6.407753 -2.214010 2.410510 89 1 0 -7.668005 -1.291576 3.282867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1306407 0.0238098 0.0226694 Leave Link 202 at Thu Mar 27 10:47:03 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7837.5850091746 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 10:47:03 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 750 750 751 752 753 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:47:05 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:47:06 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.019677 -0.005127 -0.000468 Rot= 0.999995 -0.003133 0.000804 -0.000461 Ang= -0.37 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85792117373 Leave Link 401 at Thu Mar 27 10:47:11 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.86195387343 DIIS: error= 2.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.86195387343 IErMin= 1 ErrMin= 2.90D-03 ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-02 BMatP= 4.89D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.356 Goal= None Shift= 0.000 GapD= 1.356 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.40D-04 MaxDP=2.25D-02 OVMax= 2.90D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.39D-04 CP: 9.99D-01 E= -2856.95066865400 Delta-E= -0.088714780572 Rises=F Damp=F DIIS: error= 5.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95066865400 IErMin= 2 ErrMin= 5.87D-04 ErrMax= 5.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 4.89D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.87D-03 Coeff-Com: -0.381D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.378D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=8.66D-03 DE=-8.87D-02 OVMax= 1.48D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.10D-04 CP: 9.99D-01 1.06D+00 E= -2856.94937861123 Delta-E= 0.001290042772 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95066865400 IErMin= 2 ErrMin= 5.87D-04 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-03 BMatP= 1.38D-03 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: -0.485D-01 0.678D+00 0.370D+00 Coeff-En: 0.000D+00 0.656D+00 0.344D+00 Coeff: -0.102D-01 0.660D+00 0.350D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.98D-05 MaxDP=7.70D-03 DE= 1.29D-03 OVMax= 1.33D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.64D-05 CP: 9.99D-01 1.08D+00 4.19D-01 E= -2856.95220407442 Delta-E= -0.002825463189 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95220407442 IErMin= 4 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: -0.225D-01 0.261D+00 0.191D+00 0.571D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.260D+00 0.190D+00 0.572D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.69D-03 DE=-2.83D-03 OVMax= 2.87D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.17D-05 CP: 9.99D-01 1.08D+00 4.38D-01 6.97D-01 E= -2856.95226934493 Delta-E= -0.000065270511 Rises=F Damp=F DIIS: error= 9.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95226934493 IErMin= 5 ErrMin= 9.20D-05 ErrMax= 9.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 1.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-02 0.555D-01 0.604D-01 0.361D+00 0.530D+00 Coeff: -0.620D-02 0.555D-01 0.604D-01 0.361D+00 0.530D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=5.16D-04 DE=-6.53D-05 OVMax= 8.89D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95230446420 Delta-E= -0.000035119265 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95230446420 IErMin= 1 ErrMin= 6.68D-05 ErrMax= 6.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-06 BMatP= 8.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=5.16D-04 DE=-3.51D-05 OVMax= 3.88D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -2856.95230988499 Delta-E= -0.000005420790 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95230988499 IErMin= 2 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 8.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D+00 0.704D+00 Coeff: 0.296D+00 0.704D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=2.86D-04 DE=-5.42D-06 OVMax= 5.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 9.95D-01 E= -2856.95230966642 Delta-E= 0.000000218568 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95230988499 IErMin= 2 ErrMin= 2.73D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 2.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-02 0.513D+00 0.478D+00 Coeff: 0.977D-02 0.513D+00 0.478D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.96D-04 DE= 2.19D-07 OVMax= 3.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.01D+00 5.04D-01 E= -2856.95231182075 Delta-E= -0.000002154335 Rises=F Damp=F DIIS: error= 9.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95231182075 IErMin= 4 ErrMin= 9.67D-06 ErrMax= 9.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 2.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-02 0.308D+00 0.309D+00 0.387D+00 Coeff: -0.422D-02 0.308D+00 0.309D+00 0.387D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=4.15D-05 DE=-2.15D-06 OVMax= 7.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.01D+00 5.08D-01 4.48D-01 E= -2856.95231192290 Delta-E= -0.000000102149 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95231192290 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.146D+00 0.149D+00 0.221D+00 0.487D+00 Coeff: -0.285D-02 0.146D+00 0.149D+00 0.221D+00 0.487D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.66D-08 MaxDP=4.71D-06 DE=-1.02D-07 OVMax= 8.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.90D-08 CP: 1.00D+00 1.01D+00 5.08D-01 4.59D-01 6.59D-01 E= -2856.95231192608 Delta-E= -0.000000003174 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95231192608 IErMin= 6 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 3.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.921D-03 0.384D-01 0.394D-01 0.659D-01 0.225D+00 0.632D+00 Coeff: -0.921D-03 0.384D-01 0.394D-01 0.659D-01 0.225D+00 0.632D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.30D-06 DE=-3.17D-09 OVMax= 2.63D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.01D+00 5.08D-01 4.64D-01 6.99D-01 CP: 8.59D-01 E= -2856.95231192638 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95231192638 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.651D-03 0.850D-03 0.464D-02 0.519D-01 0.326D+00 Coeff-Com: 0.616D+00 Coeff: -0.104D-03 0.651D-03 0.850D-03 0.464D-02 0.519D-01 0.326D+00 Coeff: 0.616D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.88D-09 MaxDP=7.38D-07 DE=-3.06D-10 OVMax= 2.29D-06 SCF Done: E(RB3LYP) = -2856.95231193 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0086 KE= 2.832718812766D+03 PE=-2.236728704383D+04 EE= 8.840030909962D+03 Leave Link 502 at Thu Mar 27 10:50:20 2014, MaxMem= 1048576000 cpu: 1501.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 10:50:20 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 10:50:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 10:51:16 2014, MaxMem= 1048576000 cpu: 449.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.74621096D+00 3.93672590D-01 7.95227534D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001242084 -0.001248901 -0.001382133 2 6 -0.000257671 -0.000172600 -0.002243530 3 6 -0.001308377 -0.000287213 0.000896221 4 6 0.001069495 0.000650800 0.000295322 5 6 -0.000320503 0.000188024 0.001347655 6 1 0.001436139 0.000136368 0.001061922 7 1 -0.001456680 -0.000224797 -0.001718535 8 1 0.000086670 -0.000091201 -0.001132638 9 1 -0.000639361 0.000019609 0.002641235 10 8 0.002082192 0.000531505 0.001445017 11 8 0.001082755 0.000609614 -0.001335473 12 8 0.000877349 0.000553162 -0.002081218 13 1 -0.000333248 -0.000944168 0.001217063 14 8 0.000272528 -0.000408841 0.001134285 15 1 -0.000018791 -0.000232577 -0.000489836 16 6 0.000523062 0.005948349 0.002530674 17 8 -0.000507343 -0.003319367 0.002012027 18 8 -0.000312554 -0.001684871 -0.005007316 19 6 0.000157050 0.000243597 -0.001174509 20 1 0.001159833 -0.000080826 0.000899382 21 1 -0.000328913 0.001270719 -0.000057456 22 1 -0.000870013 -0.000615479 0.000860563 23 6 0.000455101 0.000775954 -0.000394386 24 6 0.000773980 -0.000432264 0.003091179 25 6 -0.001680980 0.000383499 0.002202541 26 6 -0.000321357 0.002393064 -0.000578880 27 6 -0.002436826 0.001179080 0.001052100 28 1 -0.000028511 -0.001597298 0.000624740 29 1 0.000990027 -0.001108228 -0.002515016 30 1 0.001048937 -0.002022107 -0.000582882 31 1 0.000907897 -0.001209367 0.001157941 32 1 0.000862613 0.002017941 -0.000955279 33 8 0.006407491 0.000092100 -0.001961442 34 8 -0.002535485 -0.004379779 -0.004299285 35 8 0.006305823 -0.001876986 -0.000650060 36 1 -0.005166089 0.001879648 0.001035506 37 8 0.000052805 -0.001780325 0.001089831 38 1 -0.000648622 0.000962199 -0.000438423 39 6 -0.004070114 0.000412595 -0.001768512 40 8 0.003773245 -0.001202040 0.000156409 41 8 0.005795522 -0.001605418 0.002939651 42 6 0.000330819 0.001672666 0.000777888 43 6 -0.000743446 -0.000927690 0.001560481 44 6 0.001266977 0.000474100 -0.000146568 45 6 0.001118836 0.001453400 -0.000687228 46 6 -0.004082340 0.000842588 0.000716977 47 1 -0.001369189 -0.000641589 0.000786767 48 1 -0.001098098 -0.001448699 -0.000654638 49 1 0.001552433 -0.001217032 0.001776957 50 1 -0.000154170 -0.000922164 0.000154314 51 1 0.000652973 -0.000260471 -0.002332989 52 8 0.000546089 0.002125963 0.000395578 53 8 -0.000017326 0.000776427 0.000047297 54 8 0.001022857 -0.000332299 -0.000298998 55 1 -0.000486066 -0.000384476 -0.000078271 56 8 -0.003181898 0.000789011 -0.001545910 57 1 0.002115996 0.000719252 0.001031499 58 6 -0.004246559 -0.002941538 -0.007787206 59 8 0.001466975 -0.000933653 0.002024659 60 8 -0.002487044 0.004654930 0.003253746 61 6 0.000247477 0.000494199 0.000215693 62 1 -0.000772038 0.000626758 -0.000926717 63 1 -0.000390955 -0.000060771 0.000946547 64 1 0.000961132 -0.000174402 -0.000266538 65 6 0.001271344 0.001322993 0.001954896 66 6 -0.000308398 0.000921072 -0.001322530 67 6 -0.001445842 0.000351196 -0.000920003 68 6 0.002279809 -0.001401328 0.000866704 69 6 0.000106905 0.000804367 0.001466654 70 1 -0.002696080 -0.000211711 -0.000868771 71 1 0.001207877 0.000875502 0.000756426 72 1 -0.001063959 -0.000079001 -0.001992941 73 1 0.000131951 -0.001145771 -0.001208079 74 1 0.001512653 -0.001107996 0.001298669 75 8 0.000208997 -0.000522100 -0.001047632 76 8 -0.001556395 -0.000262299 0.000481470 77 1 0.001211499 0.000006631 0.000243290 78 8 -0.000314594 -0.000504924 0.000200618 79 1 0.000431688 -0.000051916 0.000008757 80 8 -0.000968896 0.002471287 0.000616567 81 1 -0.000240889 -0.001789382 0.000383419 82 6 -0.001503055 0.006082666 -0.000966608 83 8 -0.000900552 -0.000094999 0.000926752 84 8 0.001305656 -0.005349048 -0.000546616 85 1 -0.002365287 0.001827562 0.001234798 86 6 -0.000120878 -0.000467365 0.000175349 87 1 -0.000574515 -0.000687618 -0.000351923 88 1 0.000979483 -0.000179452 -0.000045477 89 1 -0.000478947 0.001083951 0.000768414 ------------------------------------------------------------------- Cartesian Forces: Max 0.007787206 RMS 0.001755664 Leave Link 716 at Thu Mar 27 10:51:17 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024147270 RMS 0.002491347 Search for a local minimum. Step number 7 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24913D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.75D-03 DEPred=-5.72D-03 R= 4.81D-01 Trust test= 4.81D-01 RLast= 4.80D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00304 0.00335 0.00472 0.00480 Eigenvalues --- 0.00530 0.00569 0.00577 0.00665 0.00787 Eigenvalues --- 0.00939 0.00983 0.01011 0.01034 0.01066 Eigenvalues --- 0.01096 0.01177 0.01272 0.01278 0.01300 Eigenvalues --- 0.01340 0.01368 0.01377 0.01397 0.01433 Eigenvalues --- 0.01458 0.01462 0.01467 0.01479 0.01502 Eigenvalues --- 0.01511 0.01546 0.01547 0.01581 0.01612 Eigenvalues --- 0.01697 0.01724 0.01862 0.02168 0.02191 Eigenvalues --- 0.02218 0.02306 0.02367 0.02867 0.03052 Eigenvalues --- 0.03068 0.03325 0.03478 0.03490 0.03867 Eigenvalues --- 0.03965 0.04018 0.04334 0.04366 0.04523 Eigenvalues --- 0.04550 0.04691 0.04729 0.04761 0.04846 Eigenvalues --- 0.04914 0.04941 0.04957 0.05049 0.05112 Eigenvalues --- 0.05121 0.05142 0.05173 0.05242 0.05438 Eigenvalues --- 0.05545 0.05614 0.05895 0.05974 0.06001 Eigenvalues --- 0.06195 0.06331 0.06363 0.06454 0.06709 Eigenvalues --- 0.06762 0.06800 0.06826 0.06965 0.07025 Eigenvalues --- 0.07031 0.07105 0.07216 0.07384 0.07659 Eigenvalues --- 0.07691 0.08120 0.08381 0.08676 0.09355 Eigenvalues --- 0.09370 0.09683 0.09880 0.10071 0.10217 Eigenvalues --- 0.10239 0.10668 0.10672 0.10760 0.11006 Eigenvalues --- 0.11200 0.11245 0.11872 0.12396 0.13417 Eigenvalues --- 0.13547 0.15356 0.15650 0.15873 0.15913 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16025 0.16112 0.16262 0.16405 Eigenvalues --- 0.16724 0.17050 0.17756 0.17811 0.17896 Eigenvalues --- 0.18162 0.18878 0.19192 0.19219 0.19406 Eigenvalues --- 0.19597 0.19960 0.20188 0.20264 0.20480 Eigenvalues --- 0.20511 0.21493 0.23001 0.23878 0.24773 Eigenvalues --- 0.24941 0.24979 0.24989 0.24993 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25516 0.25799 0.26018 0.26309 0.26456 Eigenvalues --- 0.27096 0.27198 0.27399 0.27492 0.27706 Eigenvalues --- 0.27822 0.27904 0.28141 0.28217 0.28337 Eigenvalues --- 0.28421 0.30347 0.30410 0.30435 0.30474 Eigenvalues --- 0.30498 0.30571 0.30650 0.30678 0.30730 Eigenvalues --- 0.30765 0.30795 0.30853 0.30923 0.30952 Eigenvalues --- 0.31007 0.31047 0.31071 0.31090 0.31327 Eigenvalues --- 0.31527 0.31607 0.31696 0.31775 0.31801 Eigenvalues --- 0.31820 0.31917 0.31943 0.31955 0.31959 Eigenvalues --- 0.32407 0.33465 0.33783 0.34253 0.36131 Eigenvalues --- 0.38787 0.38848 0.39272 0.40638 0.40777 Eigenvalues --- 0.40827 0.40973 0.41036 0.41145 0.41319 Eigenvalues --- 0.41718 0.41775 0.42070 0.42756 0.42839 Eigenvalues --- 0.42879 0.43036 0.43319 0.43532 0.43822 Eigenvalues --- 0.44313 0.44367 0.44699 0.45884 0.46187 Eigenvalues --- 0.47341 0.51958 0.52387 0.52750 0.53299 Eigenvalues --- 0.53386 0.53411 0.53713 0.53724 0.53795 Eigenvalues --- 0.53882 0.53910 0.54001 0.54247 0.54508 Eigenvalues --- 0.54950 0.79756 0.87528 0.89187 0.90075 Eigenvalues --- 0.91645 RFO step: Lambda=-8.32350432D-03 EMin= 2.98687374D-03 Quartic linear search produced a step of -0.26224. Iteration 1 RMS(Cart)= 0.16040104 RMS(Int)= 0.00365614 Iteration 2 RMS(Cart)= 0.00916814 RMS(Int)= 0.00004591 Iteration 3 RMS(Cart)= 0.00003996 RMS(Int)= 0.00004336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004336 ITry= 1 IFail=0 DXMaxC= 7.81D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53432 -0.00046 -0.00078 0.00250 0.00173 2.53606 R2 2.60374 0.00053 0.00041 0.00121 0.00162 2.60537 R3 2.85337 -0.00123 -0.00534 0.01524 0.00991 2.86327 R4 2.90071 -0.00024 0.00007 -0.00153 -0.00148 2.89923 R5 2.05381 0.00267 -0.00005 0.01294 0.01289 2.06669 R6 2.70738 0.00035 0.00117 -0.00316 -0.00200 2.70538 R7 2.67012 0.00062 0.00241 -0.00417 -0.00176 2.66836 R8 2.90736 0.00051 0.00024 0.00037 0.00060 2.90796 R9 2.06887 0.00165 0.00008 0.00825 0.00833 2.07720 R10 2.66656 -0.00090 -0.00029 -0.00144 -0.00173 2.66483 R11 2.85065 -0.00073 -0.00092 0.00001 -0.00089 2.84976 R12 2.06989 0.00207 0.00067 0.00840 0.00907 2.07896 R13 2.68305 -0.00078 0.00004 -0.00266 -0.00262 2.68042 R14 2.04609 0.00101 -0.00007 0.00510 0.00502 2.05111 R15 2.70838 0.00125 0.00030 0.00152 0.00182 2.71020 R16 1.83651 0.00018 -0.00018 0.00039 0.00021 1.83672 R17 1.83617 -0.00034 -0.00008 -0.00097 -0.00104 1.83513 R18 2.54371 0.00236 0.00306 0.00202 0.00508 2.54879 R19 2.28096 0.00516 0.00130 0.00413 0.00543 2.28639 R20 2.71323 0.00076 0.00070 0.00117 0.00187 2.71510 R21 2.05813 0.00136 -0.00005 0.00804 0.00799 2.06612 R22 2.06427 0.00128 0.00007 0.00497 0.00504 2.06931 R23 2.05744 0.00135 0.00048 0.00387 0.00435 2.06179 R24 2.89145 -0.00252 0.00025 -0.00111 -0.00085 2.89060 R25 2.07545 0.00161 0.00058 0.00664 0.00721 2.08266 R26 2.69646 0.00623 0.00115 0.00176 0.00290 2.69936 R27 2.90245 0.00227 -0.00413 0.01069 0.00656 2.90901 R28 2.89256 0.00112 0.00019 0.00615 0.00640 2.89896 R29 2.06562 0.00226 0.00027 0.01008 0.01035 2.07597 R30 2.68193 0.00539 0.00233 -0.00159 0.00078 2.68271 R31 2.66135 0.01238 0.00373 0.00723 0.01096 2.67232 R32 2.92455 -0.00024 0.00089 -0.00494 -0.00408 2.92047 R33 2.06196 0.00258 -0.00023 0.01098 0.01075 2.07270 R34 2.69407 -0.00035 0.00050 -0.00531 -0.00480 2.68926 R35 2.95333 -0.00100 -0.00082 0.00208 0.00119 2.95452 R36 2.07253 0.00191 0.00019 0.00864 0.00883 2.08136 R37 2.67177 -0.00102 0.00128 -0.00563 -0.00435 2.66742 R38 2.06027 0.00181 0.00001 0.00910 0.00911 2.06938 R39 2.71095 0.00446 -0.00001 0.00623 0.00623 2.71717 R40 1.83524 0.00161 -0.00052 0.00331 0.00278 1.83802 R41 1.83319 -0.00018 -0.00012 -0.00035 -0.00047 1.83272 R42 2.51418 -0.00032 0.00164 0.00090 0.00254 2.51672 R43 2.28438 0.00658 0.00147 0.00472 0.00619 2.29057 R44 1.85779 0.00078 0.00035 -0.00103 -0.00068 1.85711 R45 2.89309 0.00864 0.00251 0.00192 0.00444 2.89753 R46 2.07262 0.00163 0.00063 0.00674 0.00738 2.07999 R47 2.69354 0.00034 -0.00019 0.00161 0.00141 2.69495 R48 2.88325 -0.00179 -0.00228 0.00262 0.00034 2.88360 R49 2.93677 -0.00046 0.00139 -0.00620 -0.00479 2.93197 R50 2.05816 0.00231 0.00012 0.01021 0.01032 2.06849 R51 2.67248 0.00108 0.00244 -0.00305 -0.00059 2.67189 R52 2.66791 0.00193 0.00338 -0.00339 0.00000 2.66791 R53 2.92398 -0.00107 -0.00039 0.00047 0.00006 2.92404 R54 2.07079 0.00176 0.00036 0.00768 0.00804 2.07884 R55 2.68328 -0.00046 -0.00020 -0.00034 -0.00054 2.68274 R56 2.97298 -0.00056 -0.00043 0.00285 0.00241 2.97539 R57 2.05776 0.00216 0.00000 0.01123 0.01123 2.06899 R58 2.69238 -0.00061 -0.00006 -0.00279 -0.00285 2.68953 R59 2.05263 0.00026 -0.00005 0.00572 0.00566 2.05829 R60 2.70620 0.00051 -0.00011 0.00397 0.00386 2.71006 R61 1.84006 0.00046 -0.00012 0.00087 0.00075 1.84081 R62 1.83857 0.00056 -0.00033 0.00102 0.00069 1.83926 R63 2.52634 -0.00143 0.00244 -0.00417 -0.00172 2.52462 R64 2.29109 0.00069 -0.00009 0.00604 0.00595 2.29704 R65 2.72787 0.00076 -0.00114 0.00300 0.00186 2.72973 R66 2.05510 0.00128 -0.00003 0.00741 0.00738 2.06248 R67 2.06190 0.00099 -0.00006 0.00586 0.00580 2.06770 R68 2.06116 0.00099 -0.00008 0.00597 0.00589 2.06705 R69 2.93739 0.00196 0.00061 0.00249 0.00311 2.94050 R70 2.06139 0.00247 0.00051 0.01025 0.01075 2.07215 R71 2.67449 -0.00125 0.00099 -0.00583 -0.00483 2.66966 R72 2.90850 -0.00035 -0.00318 0.00639 0.00321 2.91171 R73 2.96012 -0.00021 0.00018 -0.00374 -0.00357 2.95655 R74 2.06049 0.00213 -0.00022 0.01065 0.01043 2.07092 R75 2.70347 0.00056 0.00220 -0.00633 -0.00414 2.69933 R76 2.62986 0.00023 0.00126 -0.00190 -0.00065 2.62922 R77 2.89430 0.00036 0.00014 0.00281 0.00294 2.89725 R78 2.07483 0.00132 0.00003 0.00592 0.00595 2.08078 R79 2.68737 -0.00061 0.00010 -0.00162 -0.00152 2.68585 R80 2.90240 -0.00004 -0.00028 0.00512 0.00485 2.90726 R81 2.06547 0.00193 0.00029 0.00905 0.00934 2.07481 R82 2.67880 -0.00150 -0.00029 -0.00342 -0.00371 2.67509 R83 2.06629 0.00164 0.00029 0.00746 0.00774 2.07403 R84 1.84240 -0.00073 -0.00077 0.00036 -0.00041 1.84199 R85 1.83589 -0.00003 -0.00020 -0.00001 -0.00022 1.83567 R86 1.84087 0.00002 -0.00034 0.00050 0.00016 1.84102 R87 2.52310 0.00144 0.00248 -0.00151 0.00096 2.52406 R88 2.29208 0.00546 0.00089 0.00531 0.00620 2.29828 R89 2.72332 0.00056 -0.00092 0.00241 0.00149 2.72481 R90 2.06124 0.00095 -0.00010 0.00587 0.00578 2.06701 R91 2.06360 0.00097 -0.00026 0.00658 0.00632 2.06992 R92 2.05534 0.00127 -0.00010 0.00745 0.00735 2.06269 A1 2.16668 0.00074 0.00071 -0.00400 -0.00332 2.16336 A2 2.10561 0.00053 0.00179 -0.00772 -0.00591 2.09970 A3 2.01030 -0.00126 -0.00237 0.01116 0.00882 2.01912 A4 1.95347 -0.00025 0.00107 -0.00633 -0.00524 1.94824 A5 1.98128 -0.00037 0.00095 -0.00623 -0.00535 1.97593 A6 1.84131 -0.00026 -0.00180 0.00595 0.00417 1.84549 A7 1.82788 0.00036 -0.00017 0.00406 0.00389 1.83177 A8 1.93678 0.00010 0.00104 -0.00239 -0.00136 1.93542 A9 1.92536 0.00044 -0.00102 0.00476 0.00376 1.92912 A10 1.91471 0.00034 0.00119 -0.00472 -0.00360 1.91111 A11 1.88846 -0.00025 0.00117 -0.00498 -0.00379 1.88467 A12 1.91697 0.00000 -0.00109 0.00449 0.00343 1.92039 A13 1.89572 0.00014 0.00173 -0.00236 -0.00062 1.89509 A14 1.99738 -0.00050 -0.00135 0.00091 -0.00041 1.99696 A15 1.84664 0.00026 -0.00158 0.00656 0.00496 1.85160 A16 1.90323 -0.00014 0.00091 -0.00283 -0.00197 1.90126 A17 1.88496 0.00039 0.00054 0.00384 0.00440 1.88936 A18 1.97472 -0.00004 -0.00036 -0.00150 -0.00185 1.97287 A19 1.90665 0.00006 0.00045 -0.00077 -0.00030 1.90635 A20 1.96638 -0.00013 -0.00084 0.00033 -0.00050 1.96588 A21 1.82400 -0.00009 -0.00069 0.00134 0.00065 1.82466 A22 2.13826 -0.00018 -0.00109 0.00467 0.00355 2.14181 A23 2.07369 0.00021 0.00257 -0.00623 -0.00364 2.07006 A24 2.07119 -0.00003 -0.00152 0.00162 0.00012 2.07131 A25 2.04680 -0.00062 0.00150 -0.00602 -0.00462 2.04219 A26 2.04519 0.00008 0.00033 -0.00198 -0.00165 2.04354 A27 1.86178 0.00026 0.00118 -0.00076 0.00042 1.86220 A28 1.88230 0.00011 0.00072 -0.00123 -0.00052 1.88179 A29 2.09963 -0.00196 -0.00237 0.02569 0.02314 2.12277 A30 2.10378 0.00030 0.00035 -0.00718 -0.00700 2.09678 A31 2.07848 0.00175 0.00229 -0.01709 -0.01497 2.06351 A32 2.16949 -0.00208 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0.00077 -0.02552 -0.02473 0.44409 D106 0.41281 -0.00011 0.00619 -0.03764 -0.03146 0.38135 D107 2.49294 0.00045 0.00733 -0.03866 -0.03131 2.46163 D108 -1.68590 -0.00043 0.00460 -0.03510 -0.03052 -1.71642 D109 2.56279 -0.00028 0.00638 -0.04202 -0.03573 2.52706 D110 0.40171 -0.00107 0.00719 -0.03998 -0.03271 0.36900 D111 -1.70883 -0.00070 0.00753 -0.04372 -0.03619 -1.74502 D112 2.31513 0.01240 0.00829 0.05697 0.06526 2.38039 D113 -1.90980 0.00953 0.00760 0.04700 0.05458 -1.85522 D114 0.24454 0.00585 0.00435 0.04985 0.05422 0.29876 D115 -0.12036 0.00034 0.00407 -0.00348 0.00059 -0.11976 D116 3.07908 0.00029 0.00103 0.00027 0.00130 3.08038 D117 -3.08333 -0.00436 -0.00247 0.00658 0.00412 -3.07920 D118 1.11114 0.00097 0.00041 0.01024 0.01064 1.12178 D119 -1.01300 0.00084 0.00182 0.00581 0.00765 -1.00535 D120 1.10521 -0.00403 -0.00068 0.01008 0.00942 1.11463 D121 -0.98351 0.00130 0.00221 0.01374 0.01594 -0.96757 D122 -3.10765 0.00117 0.00362 0.00931 0.01294 -3.09470 D123 -1.03517 -0.00167 0.00185 0.01023 0.01209 -1.02308 D124 -3.12389 0.00366 0.00473 0.01389 0.01860 -3.10528 D125 1.03516 0.00353 0.00614 0.00946 0.01561 1.05077 D126 1.31343 -0.00120 -0.00344 0.01655 0.01306 1.32649 D127 -0.76513 0.00078 -0.00347 0.02008 0.01658 -0.74856 D128 -2.82285 0.00700 0.00105 0.01772 0.01877 -2.80408 D129 2.37640 -0.00079 0.00583 -0.03040 -0.02454 2.35186 D130 -0.80221 -0.00319 -0.00099 -0.06240 -0.06339 -0.86560 D131 -1.83037 0.00204 0.00977 -0.02925 -0.01946 -1.84983 D132 1.27420 -0.00035 0.00296 -0.06126 -0.05831 1.21589 D133 0.27083 -0.00172 0.00374 -0.02935 -0.02561 0.24522 D134 -2.90778 -0.00412 -0.00307 -0.06135 -0.06446 -2.97225 D135 1.60813 -0.00036 0.00184 -0.01310 -0.01123 1.59689 D136 -0.45656 -0.00042 0.00262 -0.01735 -0.01470 -0.47126 D137 -2.57635 -0.00053 0.00357 -0.01819 -0.01461 -2.59095 D138 -0.45691 -0.00022 0.00094 0.00032 0.00128 -0.45563 D139 -2.52159 -0.00029 0.00172 -0.00393 -0.00219 -2.52378 D140 1.64180 -0.00039 0.00267 -0.00478 -0.00209 1.63971 D141 -2.57805 0.00038 0.00408 -0.01323 -0.00914 -2.58719 D142 1.64045 0.00031 0.00487 -0.01748 -0.01260 1.62785 D143 -0.47934 0.00021 0.00582 -0.01833 -0.01251 -0.49185 D144 -0.52961 0.00009 0.00186 -0.01762 -0.01574 -0.54535 D145 -2.65479 0.00034 -0.00031 -0.00104 -0.00135 -2.65614 D146 1.56894 0.00116 0.00206 -0.01633 -0.01427 1.55467 D147 -2.32946 -0.00092 -0.00650 0.00357 -0.00293 -2.33239 D148 -0.21539 -0.00034 -0.00309 -0.00637 -0.00949 -0.22489 D149 1.79475 -0.00127 -0.00598 0.00477 -0.00119 1.79357 D150 0.68283 -0.00043 -0.00148 0.02445 0.02301 0.70584 D151 2.75152 0.00033 0.00324 0.01556 0.01879 2.77031 D152 -1.54386 0.00065 0.00064 0.02437 0.02504 -1.51882 D153 2.75564 -0.00047 -0.00218 0.02645 0.02429 2.77993 D154 -1.45885 0.00030 0.00253 0.01756 0.02007 -1.43878 D155 0.52895 0.00062 -0.00006 0.02637 0.02632 0.55527 D156 -1.46636 -0.00104 -0.00368 0.02822 0.02457 -1.44179 D157 0.60233 -0.00027 0.00103 0.01933 0.02035 0.62268 D158 2.59013 0.00005 -0.00156 0.02814 0.02660 2.61673 D159 1.04597 0.00067 0.00436 -0.00846 -0.00407 1.04190 D160 -3.05725 0.00000 0.00538 -0.01308 -0.00773 -3.06498 D161 -1.04201 0.00006 0.00458 -0.00901 -0.00442 -1.04643 D162 -1.99530 -0.00097 -0.00223 -0.01590 -0.01812 -2.01341 D163 0.02649 0.00040 -0.00053 -0.02619 -0.02669 -0.00020 D164 2.14192 0.00228 -0.00056 -0.01675 -0.01730 2.12461 D165 2.26823 -0.00227 -0.00834 -0.00823 -0.01656 2.25167 D166 -1.99317 -0.00090 -0.00665 -0.01852 -0.02513 -2.01830 D167 0.12226 0.00098 -0.00668 -0.00909 -0.01575 0.10651 D168 0.23505 -0.00204 -0.00556 -0.02057 -0.02613 0.20893 D169 2.25684 -0.00067 -0.00386 -0.03086 -0.03469 2.22214 D170 -1.91092 0.00121 -0.00389 -0.02143 -0.02531 -1.93623 D171 1.52330 0.00228 -0.02319 0.11171 0.08849 1.61179 D172 -0.72318 0.00026 -0.02302 0.11311 0.09014 -0.63304 D173 -2.78989 0.00163 -0.02242 0.11135 0.08890 -2.70099 D174 2.82704 0.00088 -0.00030 -0.00010 -0.00041 2.82663 D175 -1.34868 0.00046 0.00002 -0.00075 -0.00071 -1.34939 D176 0.75832 -0.00024 -0.00280 0.00817 0.00536 0.76368 D177 3.12977 -0.00119 0.00114 -0.03143 -0.03023 3.09954 D178 0.02615 0.00103 0.00774 0.00131 0.00898 0.03513 D179 3.11609 0.00006 -0.00021 0.00254 0.00233 3.11842 D180 -1.07550 -0.00008 -0.00059 0.00213 0.00155 -1.07395 D181 1.02985 0.00013 -0.00002 0.00279 0.00277 1.03262 D182 -2.44875 -0.00096 -0.00204 0.00158 -0.00045 -2.44920 D183 1.70608 0.00012 -0.00061 -0.00787 -0.00845 1.69763 D184 -0.38767 -0.00002 -0.00021 -0.00501 -0.00522 -0.39290 D185 1.80368 -0.00123 -0.00053 0.00029 -0.00024 1.80344 D186 -0.32467 -0.00014 0.00089 -0.00916 -0.00824 -0.33291 D187 -2.41843 -0.00028 0.00129 -0.00629 -0.00501 -2.42344 D188 -0.44153 -0.00055 0.00152 -0.00611 -0.00460 -0.44613 D189 -2.56989 0.00054 0.00295 -0.01556 -0.01260 -2.58249 D190 1.61954 0.00040 0.00335 -0.01270 -0.00937 1.61018 D191 -0.74260 -0.00044 -0.00015 -0.00009 -0.00018 -0.74278 D192 -2.79617 -0.00049 -0.00109 0.00093 -0.00013 -2.79629 D193 1.45637 0.00113 0.00034 0.00641 0.00678 1.46315 D194 2.06704 0.00075 -0.01892 0.09777 0.07885 2.14590 D195 -1.06011 0.00021 -0.01863 0.07628 0.05763 -1.00248 D196 -2.19081 0.00148 -0.01450 0.09165 0.07716 -2.11365 D197 0.96522 0.00094 -0.01421 0.07016 0.05594 1.02116 D198 -0.16623 0.00040 -0.01747 0.08972 0.07228 -0.09395 D199 2.98980 -0.00015 -0.01718 0.06823 0.05105 3.04086 D200 1.82245 -0.00009 0.01043 -0.04572 -0.03529 1.78716 D201 -0.26078 -0.00033 0.00921 -0.04464 -0.03542 -0.29620 D202 -2.38413 -0.00001 0.00914 -0.03990 -0.03077 -2.41490 D203 -0.31362 -0.00042 0.00770 -0.03821 -0.03050 -0.34412 D204 -2.39684 -0.00066 0.00648 -0.03713 -0.03064 -2.42748 D205 1.76299 -0.00033 0.00641 -0.03238 -0.02598 1.73701 D206 -2.39882 -0.00005 0.01040 -0.04334 -0.03294 -2.43175 D207 1.80114 -0.00029 0.00918 -0.04226 -0.03307 1.76807 D208 -0.32221 0.00004 0.00911 -0.03752 -0.02842 -0.35063 D209 1.09532 0.00101 -0.00488 0.02802 0.02313 1.11845 D210 -1.05691 0.00095 -0.00848 0.04056 0.03210 -1.02481 D211 -3.06374 0.00101 -0.00635 0.03390 0.02753 -3.03622 D212 1.13583 -0.00068 0.01116 -0.05110 -0.03998 1.09585 D213 -3.03371 -0.00064 0.01370 -0.05772 -0.04401 -3.07773 D214 -0.98814 -0.00037 0.01359 -0.05516 -0.04153 -1.02967 D215 -0.68506 -0.00040 -0.00507 0.02204 0.01696 -0.66810 D216 1.36207 -0.00014 -0.00123 0.01284 0.01159 1.37365 D217 -2.87739 -0.00032 0.00034 0.00387 0.00420 -2.87319 D218 1.39079 -0.00003 -0.00210 0.01512 0.01301 1.40380 D219 -2.84528 0.00023 0.00174 0.00592 0.00764 -2.83764 D220 -0.80155 0.00006 0.00331 -0.00304 0.00025 -0.80130 D221 -2.80462 -0.00024 -0.00430 0.01860 0.01430 -2.79032 D222 -0.75750 0.00002 -0.00046 0.00940 0.00893 -0.74857 D223 1.28623 -0.00015 0.00111 0.00043 0.00154 1.28777 D224 0.99855 0.00035 0.00550 -0.01038 -0.00484 0.99371 D225 3.12298 0.00013 0.00575 -0.01054 -0.00482 3.11815 D226 -1.09604 0.00026 0.00359 -0.00318 0.00040 -1.09563 D227 -1.05210 -0.00095 -0.00056 -0.00347 -0.00405 -1.05614 D228 1.02381 0.00056 0.00105 -0.00023 0.00077 1.02458 D229 3.12436 0.00031 0.00179 -0.00859 -0.00683 3.11754 D230 -3.08572 -0.00137 -0.00506 0.00362 -0.00143 -3.08714 D231 -1.00982 0.00015 -0.00345 0.00686 0.00339 -1.00643 D232 1.09074 -0.00011 -0.00271 -0.00150 -0.00421 1.08653 D233 1.16555 -0.00141 -0.00332 0.00273 -0.00059 1.16496 D234 -3.04173 0.00011 -0.00172 0.00596 0.00423 -3.03751 D235 -0.94118 -0.00015 -0.00097 -0.00239 -0.00337 -0.94455 D236 0.72741 0.00098 -0.01838 0.08464 0.06623 0.79364 D237 -1.46271 0.00109 -0.01519 0.07534 0.06018 -1.40254 D238 2.77307 0.00100 -0.01492 0.07627 0.06136 2.83443 D239 -3.12040 -0.00031 -0.00106 -0.00712 -0.00814 -3.12854 D240 0.00637 0.00027 -0.00132 0.01497 0.01361 0.01998 D241 -0.99024 0.00011 -0.00380 0.01764 0.01384 -0.97640 D242 1.12109 0.00032 -0.00297 0.01689 0.01392 1.13501 D243 -3.08113 0.00020 -0.00305 0.01629 0.01324 -3.06789 Item Value Threshold Converged? Maximum Force 0.024147 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.780806 0.001800 NO RMS Displacement 0.164635 0.001200 NO Predicted change in Energy=-5.636378D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:51:17 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.135191 -0.015705 -0.801953 2 6 0 5.399674 0.263383 0.826898 3 6 0 5.429477 1.761895 0.499237 4 6 0 5.604801 1.952604 -1.017629 5 6 0 6.712802 1.050192 -1.499432 6 1 0 6.296480 2.203869 1.010339 7 1 0 4.664291 1.667047 -1.511794 8 1 0 7.186721 1.269666 -2.450918 9 1 0 5.358755 0.087389 1.905516 10 8 0 6.568026 -0.434667 0.382789 11 8 0 4.246800 -0.245166 0.189636 12 8 0 4.292025 2.397054 1.039005 13 1 0 3.516526 1.956563 0.652663 14 8 0 5.804401 3.307370 -1.387332 15 1 0 6.599621 3.626111 -0.930079 16 6 0 8.258952 -0.881398 -1.334405 17 8 0 9.177324 -1.431676 -0.514070 18 8 0 8.361148 -1.080609 -2.523414 19 6 0 9.359098 -1.120530 0.876777 20 1 0 10.345955 -1.523776 1.119482 21 1 0 9.356414 -0.039209 1.049503 22 1 0 8.594913 -1.596270 1.493290 23 6 0 2.530555 -1.297651 1.533154 24 6 0 1.259625 -0.916978 -0.507047 25 6 0 1.802004 -2.314611 -0.832316 26 6 0 3.328175 -2.367419 -0.594805 27 6 0 3.755853 -1.513992 0.643410 28 1 0 2.137548 -2.286940 1.818584 29 1 0 1.638276 -2.493503 -1.901999 30 1 0 3.555542 -3.418875 -0.358482 31 1 0 4.541637 -2.026519 1.208243 32 1 0 1.757276 -0.204020 -1.178510 33 8 0 1.529597 -0.552353 0.838134 34 8 0 -0.116239 -0.712813 -0.762143 35 8 0 1.160449 -3.308161 -0.040817 36 1 0 0.453813 -3.672881 -0.600883 37 8 0 3.945846 -1.951522 -1.793950 38 1 0 4.747652 -1.452366 -1.573659 39 6 0 2.834852 -0.543694 2.840307 40 8 0 1.896436 0.300112 3.265798 41 8 0 3.847869 -0.761980 3.469096 42 6 0 -2.104598 -0.026953 0.311553 43 6 0 -3.700513 -0.869968 -1.225639 44 6 0 -3.355571 -2.233729 -0.571096 45 6 0 -1.843369 -2.452310 -0.326746 46 6 0 -1.090177 -1.170444 0.191523 47 1 0 -2.848783 -0.287339 1.079598 48 1 0 -3.687639 -3.025656 -1.258660 49 1 0 -1.806199 -3.221001 0.452005 50 1 0 -0.611269 -1.362276 1.150797 51 1 0 -3.724300 -0.956468 -2.316552 52 8 0 -2.737247 0.129547 -0.956925 53 8 0 -4.968250 -0.479294 -0.742539 54 8 0 -3.981937 -2.375267 0.695008 55 1 0 -4.940069 -2.308575 0.532426 56 8 0 -1.206664 -3.010461 -1.470724 57 1 0 -0.874826 -2.259215 -1.993039 58 6 0 -1.455238 1.278652 0.761217 59 8 0 -1.854862 2.339082 0.053684 60 8 0 -0.714955 1.342830 1.723197 61 6 0 -1.312187 3.610597 0.472451 62 1 0 -1.724744 4.342155 -0.224550 63 1 0 -1.616627 3.831714 1.499901 64 1 0 -0.220019 3.591763 0.415069 65 6 0 -7.330700 -0.086721 -0.988116 66 6 0 -6.832460 1.990748 0.092017 67 6 0 -5.705800 2.397360 -0.914501 68 6 0 -5.667475 1.450283 -2.119551 69 6 0 -5.940293 0.001063 -1.681176 70 1 0 -8.056204 -0.428495 -1.735927 71 1 0 -4.742846 2.338562 -0.383760 72 1 0 -6.482537 1.756462 -2.788434 73 1 0 -5.931485 -0.650351 -2.564437 74 1 0 -6.411008 1.467113 0.957549 75 8 0 -7.811124 1.163715 -0.539354 76 8 0 -7.493046 3.108779 0.591427 77 1 0 -7.916052 3.539201 -0.174025 78 8 0 -5.920336 3.708282 -1.420001 79 1 0 -5.963982 4.293676 -0.646038 80 8 0 -4.474326 1.552023 -2.874506 81 1 0 -3.726689 1.563686 -2.249991 82 6 0 -7.296346 -1.179540 0.097549 83 8 0 -7.621011 -0.726519 1.311384 84 8 0 -7.007208 -2.334953 -0.148540 85 1 0 1.174150 0.395983 2.606335 86 6 0 -7.590491 -1.700612 2.374071 87 1 0 -8.236925 -2.548832 2.131007 88 1 0 -6.566285 -2.055617 2.531478 89 1 0 -7.952918 -1.174612 3.259176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1289204 0.0233847 0.0223088 Leave Link 202 at Thu Mar 27 10:51:17 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7792.6774850668 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 10:51:17 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.05D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 750 750 751 751 751 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:51:20 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:51:20 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.003260 -0.002976 0.006039 Rot= 0.999994 -0.003391 0.000083 -0.000556 Ang= -0.39 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85625524760 Leave Link 401 at Thu Mar 27 10:51:25 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.84584155140 DIIS: error= 4.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.84584155140 IErMin= 1 ErrMin= 4.17D-03 ErrMax= 4.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-02 BMatP= 6.27D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.369 Goal= None Shift= 0.000 GapD= 1.369 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.74D-04 MaxDP=2.44D-02 OVMax= 4.06D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.73D-04 CP: 9.99D-01 E= -2856.95194153695 Delta-E= -0.106099985553 Rises=F Damp=F DIIS: error= 8.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95194153695 IErMin= 2 ErrMin= 8.73D-04 ErrMax= 8.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 6.27D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03 Coeff-Com: -0.238D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.236D-01 0.102D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.97D-02 DE=-1.06D-01 OVMax= 2.02D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.24D-04 CP: 9.99D-01 1.05D+00 E= -2856.94900196700 Delta-E= 0.002939569948 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95194153695 IErMin= 2 ErrMin= 8.73D-04 ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-03 BMatP= 2.19D-03 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: -0.474D-01 0.686D+00 0.361D+00 Coeff-En: 0.000D+00 0.699D+00 0.301D+00 Coeff: -0.855D-02 0.697D+00 0.312D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.56D-05 MaxDP=1.40D-02 DE= 2.94D-03 OVMax= 1.45D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.67D-05 CP: 9.99D-01 1.07D+00 4.35D-01 E= -2856.95407335563 Delta-E= -0.005071388623 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95407335563 IErMin= 4 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-05 BMatP= 2.19D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.212D-01 0.252D+00 0.119D+00 0.650D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D-01 0.251D+00 0.119D+00 0.651D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.66D-03 DE=-5.07D-03 OVMax= 1.66D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.22D-05 CP: 9.99D-01 1.08D+00 4.15D-01 7.57D-01 E= -2856.95410912619 Delta-E= -0.000035770563 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95410912619 IErMin= 5 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 7.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.632D-02 0.605D-01 0.237D-01 0.405D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.282D+00 0.718D+00 Coeff: -0.631D-02 0.604D-01 0.237D-01 0.405D+00 0.517D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=7.59D-04 DE=-3.58D-05 OVMax= 8.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95399798336 Delta-E= 0.000111142832 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95399798336 IErMin= 1 ErrMin= 7.04D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 8.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=7.59D-04 DE= 1.11D-04 OVMax= 3.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.95400299904 Delta-E= -0.000005015678 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95400299904 IErMin= 2 ErrMin= 4.64D-05 ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 8.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D+00 0.667D+00 Coeff: 0.333D+00 0.667D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=4.26D-04 DE=-5.02D-06 OVMax= 3.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.46D-06 CP: 1.00D+00 9.93D-01 E= -2856.95400311039 Delta-E= -0.000000111353 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95400311039 IErMin= 2 ErrMin= 4.64D-05 ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 3.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-01 0.494D+00 0.491D+00 Coeff: 0.155D-01 0.494D+00 0.491D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.91D-04 DE=-1.11D-07 OVMax= 3.04D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.53D-07 CP: 1.00D+00 1.01D+00 5.03D-01 E= -2856.95400539082 Delta-E= -0.000002280434 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95400539082 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.289D+00 0.313D+00 0.402D+00 Coeff: -0.378D-02 0.289D+00 0.313D+00 0.402D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=5.57D-05 DE=-2.28D-06 OVMax= 8.42D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.01D+00 5.22D-01 4.70D-01 E= -2856.95400551178 Delta-E= -0.000000120954 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95400551178 IErMin= 5 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.137D+00 0.151D+00 0.234D+00 0.481D+00 Coeff: -0.311D-02 0.137D+00 0.151D+00 0.234D+00 0.481D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.12D-08 MaxDP=9.95D-06 DE=-1.21D-07 OVMax= 1.32D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.13D-08 CP: 1.00D+00 1.01D+00 5.21D-01 4.75D-01 6.48D-01 E= -2856.95400551646 Delta-E= -0.000000004684 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95400551646 IErMin= 6 ErrMin= 2.69D-07 ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 6.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.413D-01 0.459D-01 0.768D-01 0.211D+00 0.626D+00 Coeff: -0.113D-02 0.413D-01 0.459D-01 0.768D-01 0.211D+00 0.626D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.31D-06 DE=-4.68D-09 OVMax= 2.54D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.01D+00 5.21D-01 4.80D-01 6.79D-01 CP: 8.77D-01 E= -2856.95400551656 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95400551656 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-11 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-03 0.394D-02 0.456D-02 0.108D-01 0.557D-01 0.388D+00 Coeff-Com: 0.537D+00 Coeff: -0.213D-03 0.394D-02 0.456D-02 0.108D-01 0.557D-01 0.388D+00 Coeff: 0.537D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.29D-06 DE=-1.00D-10 OVMax= 1.95D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.45D-09 CP: 1.00D+00 1.01D+00 5.21D-01 4.81D-01 6.82D-01 CP: 9.40D-01 6.55D-01 E= -2856.95400551672 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 8.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95400551672 IErMin= 8 ErrMin= 8.77D-08 ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 6.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-04-0.369D-02-0.400D-02-0.481D-02 0.290D-02 0.148D+00 Coeff-Com: 0.347D+00 0.515D+00 Coeff: 0.364D-04-0.369D-02-0.400D-02-0.481D-02 0.290D-02 0.148D+00 Coeff: 0.347D+00 0.515D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.12D-09 MaxDP=6.39D-07 DE=-1.56D-10 OVMax= 7.24D-07 SCF Done: E(RB3LYP) = -2856.95400552 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0087 KE= 2.832390646482D+03 PE=-2.227707153431D+04 EE= 8.795049397242D+03 Leave Link 502 at Thu Mar 27 10:54:47 2014, MaxMem= 1048576000 cpu: 1604.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 10:54:48 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 10:54:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 10:55:42 2014, MaxMem= 1048576000 cpu: 437.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.69753520D+00 3.63956917D-01 8.73026106D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400946 -0.001364738 -0.000982230 2 6 0.001338333 0.000650644 0.003211868 3 6 0.000505135 -0.000323722 0.000928616 4 6 -0.001402744 -0.000711053 -0.000853116 5 6 0.001995242 -0.000119049 -0.000362639 6 1 -0.001029494 -0.000680055 -0.000164964 7 1 0.000902353 0.000830627 0.000195814 8 1 -0.000640756 0.000077838 0.000584980 9 1 0.000312794 0.000193758 -0.002144720 10 8 0.005530874 -0.000943920 0.001599725 11 8 0.000072422 -0.000281079 -0.002183932 12 8 0.000484429 0.000362437 -0.001313886 13 1 -0.000395250 -0.000516736 0.000495345 14 8 0.000070408 0.000079045 0.000256456 15 1 0.000360355 0.000041260 -0.000234412 16 6 -0.000718282 0.001031995 -0.000053529 17 8 -0.000705540 -0.001913660 0.001956371 18 8 -0.001298548 0.001399245 -0.001072447 19 6 -0.001406733 0.002046945 -0.001995318 20 1 -0.001602908 0.000778464 0.000468631 21 1 -0.000675626 -0.000136655 -0.000096741 22 1 -0.000681165 -0.000067333 0.000083488 23 6 -0.000604781 -0.000575904 0.003055088 24 6 0.004302600 0.002361100 -0.001418600 25 6 -0.004006603 -0.000173667 0.000436750 26 6 -0.001321321 0.000304321 0.001414485 27 6 0.001251557 -0.000275127 0.002407286 28 1 0.000392661 0.001269567 -0.000440671 29 1 0.001165448 -0.000499397 0.000373091 30 1 0.000560611 0.000896100 -0.001796068 31 1 -0.001532558 0.000444633 -0.000364410 32 1 -0.000973967 0.000003177 0.000894457 33 8 0.000314379 0.001137954 0.001556065 34 8 -0.001569420 -0.004539992 -0.001929315 35 8 0.004628449 -0.001366404 -0.000953986 36 1 -0.005584510 0.001331288 0.001196791 37 8 0.000781361 -0.001424156 0.000793969 38 1 -0.000123589 0.001333033 -0.000093622 39 6 0.001301269 -0.003171811 -0.002398108 40 8 -0.002681082 0.002241965 -0.000365616 41 8 -0.001242212 0.000084193 -0.000138778 42 6 0.000193083 0.001547376 0.001583388 43 6 -0.000180199 -0.002482855 -0.002924113 44 6 0.000282182 -0.001836107 -0.000216904 45 6 -0.000034819 -0.001976059 0.003352115 46 6 -0.000917066 0.000788848 -0.000508930 47 1 0.001081903 0.000369629 -0.000751258 48 1 0.000212208 0.000338472 0.001080966 49 1 0.001433166 0.000798291 -0.001207662 50 1 -0.000365690 0.000237225 -0.000670409 51 1 -0.000197557 0.000421792 0.000885596 52 8 -0.001244721 0.002045032 -0.000163413 53 8 0.000345990 0.003554026 -0.000305207 54 8 0.000937834 -0.000329921 -0.000065898 55 1 -0.000413262 -0.000481725 -0.000224976 56 8 -0.001232900 0.000575681 -0.002380882 57 1 0.000924591 0.001373650 0.000197614 58 6 -0.001668559 -0.000677333 0.002425286 59 8 0.000187532 0.000741111 -0.001157838 60 8 0.002076876 -0.001770281 -0.000607115 61 6 0.000344791 0.000019038 -0.000077268 62 1 0.000518267 -0.000889316 0.000922326 63 1 0.000414151 -0.000121888 -0.001004243 64 1 -0.001127499 0.000229615 0.000153385 65 6 -0.000235764 -0.001592756 -0.000201120 66 6 0.000783816 0.000118195 0.001746134 67 6 0.000040198 -0.000519159 0.000367048 68 6 -0.000379333 -0.000318278 -0.000268264 69 6 0.000713781 -0.000953224 -0.001027736 70 1 -0.000135509 0.000659242 0.001222307 71 1 -0.000190225 0.000725964 -0.000527423 72 1 0.001160731 -0.001016451 0.000246532 73 1 0.000470409 0.000717612 0.000713843 74 1 -0.000305679 0.000670614 -0.000766902 75 8 0.000190697 -0.000798700 -0.001274362 76 8 -0.000214202 0.000299822 0.000796893 77 1 0.000450377 -0.000644313 -0.000090065 78 8 -0.001283577 -0.000379719 0.000118710 79 1 0.001268490 0.000441763 0.000021666 80 8 -0.000247713 0.000673858 0.001444790 81 1 0.000671550 -0.001147265 0.000093849 82 6 -0.002491183 0.000915802 -0.000735813 83 8 -0.000032201 0.000826907 -0.000157894 84 8 0.000862842 -0.000664493 0.000236788 85 1 0.000969132 -0.000117069 -0.000797903 86 6 -0.000108410 -0.000615167 0.000811852 87 1 0.000828420 0.000802774 0.000344213 88 1 -0.001269649 0.000224994 0.000022720 89 1 0.000438159 -0.000600385 -0.001226590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005584510 RMS 0.001304380 Leave Link 716 at Thu Mar 27 10:55:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016436687 RMS 0.001821888 Search for a local minimum. Step number 8 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18219D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.69D-03 DEPred=-5.64D-03 R= 3.00D-01 Trust test= 3.00D-01 RLast= 5.09D-01 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00316 0.00336 0.00470 0.00481 Eigenvalues --- 0.00538 0.00566 0.00585 0.00673 0.00828 Eigenvalues --- 0.00935 0.00980 0.01012 0.01033 0.01076 Eigenvalues --- 0.01099 0.01158 0.01272 0.01278 0.01301 Eigenvalues --- 0.01337 0.01371 0.01375 0.01430 0.01441 Eigenvalues --- 0.01461 0.01468 0.01475 0.01489 0.01507 Eigenvalues --- 0.01513 0.01546 0.01548 0.01586 0.01613 Eigenvalues --- 0.01692 0.01740 0.01850 0.02174 0.02191 Eigenvalues --- 0.02219 0.02304 0.02369 0.02872 0.03055 Eigenvalues --- 0.03063 0.03452 0.03482 0.03590 0.03883 Eigenvalues --- 0.04028 0.04144 0.04332 0.04407 0.04515 Eigenvalues --- 0.04586 0.04702 0.04727 0.04762 0.04847 Eigenvalues --- 0.04912 0.04975 0.04989 0.05044 0.05138 Eigenvalues --- 0.05159 0.05164 0.05185 0.05255 0.05446 Eigenvalues --- 0.05559 0.05669 0.05896 0.05970 0.06007 Eigenvalues --- 0.06216 0.06320 0.06376 0.06484 0.06700 Eigenvalues --- 0.06768 0.06783 0.06836 0.06974 0.06995 Eigenvalues --- 0.07051 0.07094 0.07268 0.07394 0.07648 Eigenvalues --- 0.07693 0.08186 0.08336 0.08881 0.09305 Eigenvalues --- 0.09330 0.09672 0.09941 0.10084 0.10243 Eigenvalues --- 0.10263 0.10701 0.10709 0.10775 0.10965 Eigenvalues --- 0.11187 0.11252 0.11804 0.12395 0.13361 Eigenvalues --- 0.13542 0.15374 0.15572 0.15827 0.15903 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16041 0.16097 0.16259 0.16378 Eigenvalues --- 0.16893 0.17005 0.17708 0.17783 0.17877 Eigenvalues --- 0.18202 0.18771 0.19168 0.19196 0.19458 Eigenvalues --- 0.19598 0.19999 0.20235 0.20272 0.20491 Eigenvalues --- 0.20581 0.21467 0.22719 0.23852 0.24771 Eigenvalues --- 0.24927 0.24981 0.24985 0.24991 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25020 Eigenvalues --- 0.25557 0.25793 0.26036 0.26334 0.26389 Eigenvalues --- 0.27033 0.27188 0.27303 0.27467 0.27713 Eigenvalues --- 0.27820 0.27902 0.28128 0.28226 0.28399 Eigenvalues --- 0.28434 0.30347 0.30409 0.30434 0.30475 Eigenvalues --- 0.30497 0.30571 0.30660 0.30686 0.30724 Eigenvalues --- 0.30764 0.30795 0.30847 0.30916 0.30955 Eigenvalues --- 0.31005 0.31044 0.31070 0.31090 0.31320 Eigenvalues --- 0.31537 0.31653 0.31721 0.31777 0.31801 Eigenvalues --- 0.31818 0.31915 0.31943 0.31955 0.31959 Eigenvalues --- 0.32405 0.33473 0.33825 0.35498 0.38453 Eigenvalues --- 0.38749 0.38872 0.40607 0.40746 0.40805 Eigenvalues --- 0.40824 0.40971 0.41049 0.41298 0.41706 Eigenvalues --- 0.41744 0.41944 0.42497 0.42803 0.42854 Eigenvalues --- 0.43020 0.43035 0.43317 0.43712 0.43875 Eigenvalues --- 0.44319 0.44695 0.45702 0.46145 0.46222 Eigenvalues --- 0.48073 0.51973 0.52403 0.52761 0.53316 Eigenvalues --- 0.53379 0.53439 0.53688 0.53732 0.53804 Eigenvalues --- 0.53836 0.53895 0.54112 0.54262 0.54405 Eigenvalues --- 0.64180 0.67847 0.87630 0.89239 0.90081 Eigenvalues --- 0.90905 RFO step: Lambda=-3.98578180D-03 EMin= 3.06715971D-03 Quartic linear search produced a step of -0.40712. Iteration 1 RMS(Cart)= 0.19703074 RMS(Int)= 0.00409094 Iteration 2 RMS(Cart)= 0.01844936 RMS(Int)= 0.00005964 Iteration 3 RMS(Cart)= 0.00012263 RMS(Int)= 0.00005180 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005180 ITry= 1 IFail=0 DXMaxC= 9.27D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53606 -0.00117 -0.00070 -0.00165 -0.00236 2.53369 R2 2.60537 -0.00066 -0.00066 0.00075 0.00009 2.60546 R3 2.86327 -0.00681 -0.00403 -0.00971 -0.01374 2.84954 R4 2.89923 -0.00002 0.00060 -0.00098 -0.00038 2.89885 R5 2.06669 -0.00216 -0.00525 0.00535 0.00010 2.06679 R6 2.70538 0.00007 0.00082 0.00145 0.00228 2.70766 R7 2.66836 0.00160 0.00072 0.00532 0.00604 2.67440 R8 2.90796 0.00075 -0.00025 0.00249 0.00225 2.91021 R9 2.07720 -0.00116 -0.00339 0.00390 0.00051 2.07772 R10 2.66483 -0.00045 0.00070 -0.00233 -0.00162 2.66321 R11 2.84976 -0.00043 0.00036 -0.00287 -0.00251 2.84725 R12 2.07896 -0.00108 -0.00369 0.00563 0.00194 2.08089 R13 2.68042 0.00017 0.00107 -0.00156 -0.00049 2.67993 R14 2.05111 -0.00078 -0.00204 0.00209 0.00005 2.05116 R15 2.71020 0.00142 -0.00074 0.00393 0.00319 2.71339 R16 1.83672 0.00035 -0.00009 0.00027 0.00018 1.83690 R17 1.83513 0.00020 0.00043 -0.00060 -0.00018 1.83495 R18 2.54879 -0.00349 -0.00207 0.00891 0.00684 2.55563 R19 2.28639 0.00071 -0.00221 0.00665 0.00444 2.29083 R20 2.71510 -0.00147 -0.00076 0.00221 0.00145 2.71655 R21 2.06612 -0.00163 -0.00325 0.00287 -0.00038 2.06574 R22 2.06931 -0.00015 -0.00205 0.00279 0.00074 2.07005 R23 2.06179 0.00055 -0.00177 0.00349 0.00172 2.06351 R24 2.89060 0.00090 0.00035 -0.00154 -0.00120 2.88940 R25 2.08266 -0.00139 -0.00294 0.00331 0.00038 2.08304 R26 2.69936 -0.00288 -0.00118 0.00099 -0.00015 2.69921 R27 2.90901 -0.00394 -0.00267 -0.00915 -0.01182 2.89719 R28 2.89896 -0.00185 -0.00261 0.00278 0.00013 2.89909 R29 2.07597 -0.00099 -0.00421 0.00594 0.00173 2.07770 R30 2.68271 -0.00090 -0.00032 0.00503 0.00472 2.68743 R31 2.67232 -0.00127 -0.00446 0.01105 0.00658 2.67890 R32 2.92047 0.00124 0.00166 0.00277 0.00442 2.92489 R33 2.07270 -0.00046 -0.00438 0.00631 0.00194 2.07464 R34 2.68926 0.00059 0.00196 -0.00001 0.00194 2.69121 R35 2.95452 0.00173 -0.00048 0.00230 0.00182 2.95634 R36 2.08136 -0.00113 -0.00360 0.00464 0.00105 2.08241 R37 2.66742 -0.00033 0.00177 -0.00158 0.00019 2.66761 R38 2.06938 -0.00150 -0.00371 0.00372 0.00001 2.06939 R39 2.71717 -0.00167 -0.00254 0.00246 -0.00008 2.71710 R40 1.83802 0.00287 -0.00113 0.00396 0.00282 1.84085 R41 1.83272 0.00056 0.00019 -0.00001 0.00018 1.83290 R42 2.51672 0.00218 -0.00103 0.00642 0.00538 2.52211 R43 2.29057 -0.00113 -0.00252 0.00675 0.00422 2.29479 R44 1.85711 -0.00019 0.00028 0.00045 0.00073 1.85784 R45 2.89753 -0.00278 -0.00181 0.00386 0.00205 2.89958 R46 2.07999 -0.00134 -0.00300 0.00390 0.00090 2.08089 R47 2.69495 -0.00055 -0.00057 -0.00025 -0.00087 2.69408 R48 2.88360 -0.00161 -0.00014 -0.00677 -0.00691 2.87668 R49 2.93197 0.00230 0.00195 0.00563 0.00762 2.93959 R50 2.06849 -0.00091 -0.00420 0.00574 0.00153 2.07002 R51 2.67189 0.00032 0.00024 0.00699 0.00725 2.67914 R52 2.66791 -0.00028 0.00000 0.00646 0.00646 2.67437 R53 2.92404 0.00025 -0.00002 -0.00060 -0.00063 2.92341 R54 2.07884 -0.00098 -0.00327 0.00440 0.00112 2.07996 R55 2.68274 -0.00041 0.00022 -0.00098 -0.00076 2.68198 R56 2.97539 -0.00069 -0.00098 -0.00576 -0.00675 2.96864 R57 2.06899 -0.00137 -0.00457 0.00579 0.00121 2.07020 R58 2.68953 0.00085 0.00116 -0.00143 -0.00027 2.68926 R59 2.05829 -0.00079 -0.00231 0.00230 0.00000 2.05829 R60 2.71006 -0.00264 -0.00157 0.00059 -0.00099 2.70907 R61 1.84081 0.00041 -0.00031 0.00087 0.00057 1.84138 R62 1.83926 0.00127 -0.00028 0.00126 0.00098 1.84024 R63 2.52462 0.00050 0.00070 0.00321 0.00391 2.52853 R64 2.29704 0.00069 -0.00242 0.00429 0.00187 2.29891 R65 2.72973 -0.00062 -0.00076 -0.00108 -0.00184 2.72789 R66 2.06248 -0.00138 -0.00301 0.00261 -0.00040 2.06208 R67 2.06770 -0.00108 -0.00236 0.00197 -0.00039 2.06731 R68 2.06705 -0.00114 -0.00240 0.00189 -0.00051 2.06654 R69 2.94050 0.00143 -0.00127 0.00636 0.00508 2.94557 R70 2.07215 -0.00095 -0.00438 0.00679 0.00242 2.07456 R71 2.66966 -0.00026 0.00197 -0.00229 -0.00033 2.66933 R72 2.91171 -0.00117 -0.00131 -0.00502 -0.00632 2.90539 R73 2.95655 0.00007 0.00145 -0.00194 -0.00046 2.95608 R74 2.07092 -0.00104 -0.00424 0.00508 0.00084 2.07176 R75 2.69933 0.00164 0.00168 0.00277 0.00447 2.70380 R76 2.62922 -0.00014 0.00026 0.00169 0.00196 2.63117 R77 2.89725 -0.00002 -0.00120 0.00317 0.00197 2.89922 R78 2.08078 -0.00046 -0.00242 0.00290 0.00048 2.08126 R79 2.68585 0.00001 0.00062 -0.00081 -0.00019 2.68567 R80 2.90726 -0.00194 -0.00198 0.00136 -0.00063 2.90663 R81 2.07481 -0.00130 -0.00380 0.00479 0.00099 2.07580 R82 2.67509 -0.00050 0.00151 -0.00396 -0.00245 2.67264 R83 2.07403 -0.00100 -0.00315 0.00412 0.00096 2.07499 R84 1.84199 -0.00041 0.00017 -0.00212 -0.00196 1.84003 R85 1.83567 0.00023 0.00009 -0.00026 -0.00017 1.83550 R86 1.84102 0.00056 -0.00006 0.00014 0.00007 1.84109 R87 2.52406 0.00006 -0.00039 0.00517 0.00478 2.52884 R88 2.29828 0.00079 -0.00253 0.00659 0.00406 2.30234 R89 2.72481 0.00009 -0.00061 -0.00032 -0.00092 2.72388 R90 2.06701 -0.00119 -0.00235 0.00169 -0.00066 2.06635 R91 2.06992 -0.00126 -0.00257 0.00166 -0.00092 2.06900 R92 2.06269 -0.00143 -0.00299 0.00242 -0.00058 2.06211 A1 2.16336 0.00313 0.00135 0.00331 0.00460 2.16795 A2 2.09970 0.00324 0.00240 0.00112 0.00347 2.10317 A3 2.01912 -0.00631 -0.00359 -0.00373 -0.00738 2.01174 A4 1.94824 0.00019 0.00213 -0.00199 0.00015 1.94838 A5 1.97593 -0.00024 0.00218 -0.00151 0.00068 1.97661 A6 1.84549 -0.00040 -0.00170 -0.00268 -0.00440 1.84109 A7 1.83177 0.00012 -0.00158 0.00189 0.00030 1.83207 A8 1.93542 0.00030 0.00055 0.00230 0.00285 1.93828 A9 1.92912 0.00005 -0.00153 0.00219 0.00066 1.92978 A10 1.91111 0.00093 0.00146 0.00450 0.00596 1.91707 A11 1.88467 -0.00059 0.00154 -0.00244 -0.00092 1.88375 A12 1.92039 0.00009 -0.00140 0.00008 -0.00130 1.91909 A13 1.89509 -0.00001 0.00025 0.00333 0.00359 1.89868 A14 1.99696 -0.00075 0.00017 -0.00603 -0.00587 1.99110 A15 1.85160 0.00028 -0.00202 0.00056 -0.00146 1.85014 A16 1.90126 -0.00031 0.00080 0.00183 0.00262 1.90388 A17 1.88936 0.00016 -0.00179 0.00412 0.00233 1.89169 A18 1.97287 0.00025 0.00075 -0.00193 -0.00118 1.97169 A19 1.90635 0.00017 0.00012 0.00129 0.00140 1.90775 A20 1.96588 -0.00009 0.00020 -0.00331 -0.00310 1.96278 A21 1.82466 -0.00015 -0.00026 -0.00169 -0.00196 1.82270 A22 2.14181 -0.00141 -0.00144 -0.00057 -0.00204 2.13977 A23 2.07006 0.00109 0.00148 0.00346 0.00495 2.07500 A24 2.07131 0.00031 -0.00005 -0.00290 -0.00295 2.06837 A25 2.04219 -0.00173 0.00188 -0.00124 0.00065 2.04284 A26 2.04354 0.00226 0.00067 0.00450 0.00517 2.04871 A27 1.86220 0.00034 -0.00017 0.00327 0.00309 1.86529 A28 1.88179 0.00018 0.00021 0.00168 0.00189 1.88368 A29 2.12277 -0.01435 -0.00942 -0.00267 -0.01205 2.11072 A30 2.09678 0.00486 0.00285 -0.00381 -0.00092 2.09586 A31 2.06351 0.00950 0.00609 0.00643 0.01256 2.07607 A32 2.19761 -0.01644 -0.01145 -0.00465 -0.01609 2.18151 A33 1.82266 0.00175 0.00091 0.00618 0.00708 1.82975 A34 1.94575 -0.00050 0.00050 -0.00033 0.00017 1.94593 A35 1.94331 -0.00075 -0.00093 0.00119 0.00026 1.94357 A36 1.90858 0.00011 0.00072 -0.00151 -0.00080 1.90778 A37 1.92404 -0.00014 -0.00013 -0.00370 -0.00383 1.92021 A38 1.91743 -0.00037 -0.00095 -0.00164 -0.00259 1.91483 A39 1.88529 -0.00043 0.00004 0.00417 0.00421 1.88950 A40 1.93060 0.00019 0.00043 0.00320 0.00365 1.93425 A41 1.98761 0.00323 0.00457 -0.01066 -0.00607 1.98154 A42 1.92248 0.00019 -0.00239 -0.00118 -0.00359 1.91889 A43 1.86525 -0.00005 0.00176 0.00161 0.00341 1.86866 A44 1.87143 -0.00316 -0.00459 0.00282 -0.00178 1.86966 A45 1.87708 0.00281 0.00468 0.01243 0.01710 1.89418 A46 1.94731 0.00108 0.00084 0.00619 0.00693 1.95424 A47 2.02336 -0.00214 -0.00303 -0.02980 -0.03264 1.99073 A48 1.90321 -0.00130 0.00427 -0.00412 0.00004 1.90325 A49 1.80986 0.00119 0.00507 -0.00058 0.00460 1.81445 A50 1.89534 -0.00157 -0.01091 0.01602 0.00508 1.90042 A51 1.92591 -0.00081 0.00039 0.00734 0.00761 1.93352 A52 1.87822 0.00043 -0.00049 -0.00436 -0.00481 1.87340 A53 1.93773 -0.00104 -0.00316 -0.00298 -0.00614 1.93159 A54 1.86682 0.00065 0.00144 -0.00013 0.00133 1.86815 A55 1.91332 0.00054 0.00399 -0.00187 0.00220 1.91551 A56 1.94041 0.00028 -0.00211 0.00221 0.00006 1.94047 A57 1.95325 -0.00026 0.00280 0.00489 0.00763 1.96087 A58 1.84362 0.00022 0.00091 0.00616 0.00702 1.85064 A59 1.86659 0.00067 -0.00067 -0.00190 -0.00255 1.86405 A60 1.86994 0.00060 0.00103 0.00397 0.00496 1.87490 A61 1.97390 -0.00066 -0.00284 0.00067 -0.00217 1.97172 A62 1.95328 -0.00054 -0.00098 -0.01358 -0.01455 1.93873 A63 1.91041 0.00154 0.00162 0.00305 0.00468 1.91510 A64 1.90285 -0.00204 -0.00219 -0.00277 -0.00496 1.89789 A65 1.90883 0.00023 0.00064 0.00165 0.00229 1.91112 A66 1.89520 -0.00023 -0.00130 0.00216 0.00085 1.89606 A67 1.91874 -0.00041 -0.00038 -0.00390 -0.00428 1.91446 A68 1.92762 0.00091 0.00159 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0.00085 0.01689 0.01778 1.65749 D141 -2.58719 0.00168 0.00372 0.01320 0.01690 -2.57028 D142 1.62785 0.00113 0.00513 0.01236 0.01749 1.64534 D143 -0.49185 0.00087 0.00509 0.01571 0.02079 -0.47105 D144 -0.54535 -0.00064 0.00641 -0.00270 0.00370 -0.54165 D145 -2.65614 -0.00044 0.00055 0.00066 0.00126 -2.65488 D146 1.55467 0.00216 0.00581 0.00667 0.01244 1.56711 D147 -2.33239 -0.00187 0.00119 -0.03952 -0.03835 -2.37074 D148 -0.22489 -0.00013 0.00386 -0.03546 -0.03160 -0.25648 D149 1.79357 -0.00275 0.00048 -0.04691 -0.04640 1.74716 D150 0.70584 -0.00050 -0.00937 -0.01751 -0.02687 0.67897 D151 2.77031 -0.00024 -0.00765 -0.00241 -0.00999 2.76032 D152 -1.51882 0.00088 -0.01019 0.00614 -0.00401 -1.52283 D153 2.77993 -0.00018 -0.00989 -0.01646 -0.02637 2.75356 D154 -1.43878 0.00008 -0.00817 -0.00136 -0.00949 -1.44828 D155 0.55527 0.00120 -0.01071 0.00719 -0.00351 0.55176 D156 -1.44179 -0.00084 -0.01000 -0.02400 -0.03402 -1.47581 D157 0.62268 -0.00058 -0.00829 -0.00890 -0.01714 0.60554 D158 2.61673 0.00054 -0.01083 -0.00035 -0.01116 2.60557 D159 1.04190 0.00093 0.00166 0.00893 0.01059 1.05249 D160 -3.06498 -0.00009 0.00315 0.01095 0.01408 -3.05090 D161 -1.04643 0.00009 0.00180 0.00785 0.00966 -1.03677 D162 -2.01341 -0.00226 0.00738 -0.00416 0.00336 -2.01006 D163 -0.00020 -0.00037 0.01086 0.00623 0.01714 0.01694 D164 2.12461 -0.00089 0.00704 0.01750 0.02453 2.14915 D165 2.25167 -0.00222 0.00674 -0.02594 -0.01909 2.23258 D166 -2.01830 -0.00033 0.01023 -0.01555 -0.00531 -2.02361 D167 0.10651 -0.00085 0.00641 -0.00428 0.00208 0.10860 D168 0.20893 -0.00270 0.01064 -0.02442 -0.01367 0.19526 D169 2.22214 -0.00081 0.01412 -0.01403 0.00011 2.22226 D170 -1.93623 -0.00133 0.01031 -0.00275 0.00751 -1.92872 D171 1.61179 -0.00011 -0.03603 0.01498 -0.02102 1.59077 D172 -0.63304 0.00100 -0.03670 0.02639 -0.01036 -0.64340 D173 -2.70099 0.00062 -0.03619 0.02860 -0.00758 -2.70857 D174 2.82663 0.00097 0.00017 -0.00676 -0.00655 2.82008 D175 -1.34939 0.00100 0.00029 -0.00768 -0.00746 -1.35685 D176 0.76368 -0.00077 -0.00218 -0.01503 -0.01719 0.74649 D177 3.09954 0.00103 0.01231 0.02714 0.03922 3.13876 D178 0.03513 -0.00060 -0.00366 -0.01522 -0.01864 0.01649 D179 3.11842 0.00007 -0.00095 0.00254 0.00159 3.12001 D180 -1.07395 0.00001 -0.00063 0.00111 0.00048 -1.07347 D181 1.03262 0.00004 -0.00113 0.00312 0.00200 1.03462 D182 -2.44920 -0.00207 0.00018 -0.01283 -0.01270 -2.46190 D183 1.69763 0.00064 0.00344 -0.00827 -0.00487 1.69275 D184 -0.39290 -0.00001 0.00213 -0.00670 -0.00458 -0.39748 D185 1.80344 -0.00221 0.00010 -0.00721 -0.00713 1.79631 D186 -0.33291 0.00050 0.00336 -0.00265 0.00069 -0.33222 D187 -2.42344 -0.00015 0.00204 -0.00108 0.00099 -2.42245 D188 -0.44613 -0.00143 0.00187 -0.00679 -0.00492 -0.45105 D189 -2.58249 0.00128 0.00513 -0.00223 0.00290 -2.57958 D190 1.61018 0.00063 0.00381 -0.00066 0.00320 1.61337 D191 -0.74278 -0.00101 0.00007 -0.00496 -0.00491 -0.74769 D192 -2.79629 -0.00065 0.00005 -0.00573 -0.00569 -2.80198 D193 1.46315 0.00099 -0.00276 0.00823 0.00545 1.46860 D194 2.14590 -0.00011 -0.03210 0.00559 -0.02653 2.11936 D195 -1.00248 0.00002 -0.02346 0.00398 -0.01949 -1.02197 D196 -2.11365 0.00082 -0.03141 0.01696 -0.01448 -2.12812 D197 1.02116 0.00094 -0.02277 0.01535 -0.00743 1.01373 D198 -0.09395 0.00002 -0.02942 0.00195 -0.02746 -0.12141 D199 3.04086 0.00014 -0.02078 0.00034 -0.02041 3.02045 D200 1.78716 0.00012 0.01437 -0.00115 0.01322 1.80039 D201 -0.29620 0.00003 0.01442 -0.00272 0.01170 -0.28450 D202 -2.41490 0.00010 0.01253 0.00180 0.01433 -2.40057 D203 -0.34412 0.00005 0.01242 -0.00425 0.00817 -0.33595 D204 -2.42748 -0.00004 0.01247 -0.00582 0.00665 -2.42083 D205 1.73701 0.00002 0.01058 -0.00131 0.00928 1.74628 D206 -2.43175 0.00006 0.01341 -0.00074 0.01268 -2.41908 D207 1.76807 -0.00004 0.01346 -0.00230 0.01115 1.77923 D208 -0.35063 0.00003 0.01157 0.00221 0.01378 -0.33685 D209 1.11845 0.00073 -0.00941 0.00909 -0.00032 1.11813 D210 -1.02481 0.00059 -0.01307 0.00840 -0.00467 -1.02948 D211 -3.03622 0.00065 -0.01121 0.00929 -0.00190 -3.03812 D212 1.09585 -0.00031 0.01628 -0.00428 0.01203 1.10788 D213 -3.07773 -0.00001 0.01792 -0.00228 0.01563 -3.06209 D214 -1.02967 0.00027 0.01691 0.00170 0.01859 -1.01108 D215 -0.66810 -0.00043 -0.00690 -0.00125 -0.00815 -0.67625 D216 1.37365 -0.00011 -0.00472 0.00441 -0.00030 1.37335 D217 -2.87319 0.00039 -0.00171 0.00413 0.00241 -2.87078 D218 1.40380 -0.00002 -0.00530 0.00333 -0.00197 1.40183 D219 -2.83764 0.00030 -0.00311 0.00898 0.00588 -2.83175 D220 -0.80130 0.00080 -0.00010 0.00870 0.00859 -0.79271 D221 -2.79032 -0.00045 -0.00582 -0.00382 -0.00965 -2.79997 D222 -0.74857 -0.00013 -0.00364 0.00183 -0.00180 -0.75036 D223 1.28777 0.00037 -0.00063 0.00155 0.00091 1.28868 D224 0.99371 0.00096 0.00197 0.02723 0.02918 1.02289 D225 3.11815 0.00081 0.00196 0.02963 0.03161 -3.13343 D226 -1.09563 0.00055 -0.00016 0.02577 0.02561 -1.07003 D227 -1.05614 -0.00142 0.00165 -0.00657 -0.00493 -1.06107 D228 1.02458 0.00047 -0.00031 0.00432 0.00402 1.02860 D229 3.11754 0.00060 0.00278 0.00279 0.00556 3.12310 D230 -3.08714 -0.00176 0.00058 -0.01708 -0.01650 -3.10365 D231 -1.00643 0.00012 -0.00138 -0.00618 -0.00756 -1.01398 D232 1.08653 0.00026 0.00171 -0.00772 -0.00601 1.08052 D233 1.16496 -0.00184 0.00024 -0.01420 -0.01396 1.15100 D234 -3.03751 0.00005 -0.00172 -0.00330 -0.00501 -3.04252 D235 -0.94455 0.00018 0.00137 -0.00483 -0.00347 -0.94802 D236 0.79364 0.00059 -0.02697 0.01677 -0.01018 0.78347 D237 -1.40254 0.00064 -0.02450 0.02211 -0.00240 -1.40494 D238 2.83443 0.00083 -0.02498 0.02299 -0.00199 2.83244 D239 -3.12854 -0.00020 0.00331 -0.00742 -0.00413 -3.13268 D240 0.01998 -0.00033 -0.00554 -0.00582 -0.01133 0.00865 D241 -0.97640 0.00003 -0.00564 0.00235 -0.00329 -0.97968 D242 1.13501 0.00012 -0.00567 0.00416 -0.00150 1.13351 D243 -3.06789 0.00010 -0.00539 0.00359 -0.00181 -3.06970 Item Value Threshold Converged? Maximum Force 0.016437 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.926797 0.001800 NO RMS Displacement 0.210811 0.001200 NO Predicted change in Energy=-2.732803D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:55:43 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.183359 -0.185989 -0.853768 2 6 0 5.465349 0.336932 0.735419 3 6 0 5.548108 1.787437 0.243117 4 6 0 5.743671 1.810652 -1.284256 5 6 0 6.817253 0.821976 -1.658532 6 1 0 6.420892 2.257144 0.719016 7 1 0 4.795458 1.516046 -1.760339 8 1 0 7.305490 0.927438 -2.622199 9 1 0 5.423499 0.283368 1.827005 10 8 0 6.605202 -0.450439 0.369650 11 8 0 4.288290 -0.192582 0.154882 12 8 0 4.424960 2.511913 0.690132 13 1 0 3.639449 2.059696 0.338924 14 8 0 6.003952 3.110068 -1.789183 15 1 0 6.809131 3.441867 -1.359691 16 6 0 8.267333 -1.146152 -1.274338 17 8 0 9.142284 -1.645420 -0.372046 18 8 0 8.388069 -1.453216 -2.440825 19 6 0 9.264192 -1.202829 0.990220 20 1 0 10.229054 -1.592000 1.325696 21 1 0 9.271285 -0.109522 1.057910 22 1 0 8.462059 -1.605168 1.612388 23 6 0 2.525183 -1.037142 1.590092 24 6 0 1.268917 -0.816550 -0.490106 25 6 0 1.772067 -2.251454 -0.693719 26 6 0 3.291383 -2.345614 -0.413630 27 6 0 3.744710 -1.387362 0.736886 28 1 0 2.093910 -1.974697 1.977456 29 1 0 1.623894 -2.503031 -1.752035 30 1 0 3.475008 -3.377993 -0.074804 31 1 0 4.505279 -1.868924 1.360442 32 1 0 1.762340 -0.165553 -1.226024 33 8 0 1.550095 -0.334749 0.818041 34 8 0 -0.113254 -0.645732 -0.754772 35 8 0 1.069617 -3.155473 0.153302 36 1 0 0.331197 -3.515173 -0.370424 37 8 0 3.948430 -2.088020 -1.636189 38 1 0 4.765086 -1.596318 -1.457119 39 6 0 2.857952 -0.160163 2.802792 40 8 0 1.971565 0.790552 3.105664 41 8 0 3.856561 -0.356041 3.465413 42 6 0 -2.123977 -0.022802 0.358237 43 6 0 -3.677637 -0.832779 -1.247362 44 6 0 -3.300723 -2.228417 -0.672980 45 6 0 -1.789069 -2.411550 -0.399895 46 6 0 -1.082822 -1.136760 0.186595 47 1 0 -2.868886 -0.340614 1.104333 48 1 0 -3.585078 -2.984447 -1.420665 49 1 0 -1.731558 -3.221358 0.335653 50 1 0 -0.600284 -1.364508 1.136145 51 1 0 -3.681929 -0.848218 -2.342653 52 8 0 -2.751795 0.184788 -0.904779 53 8 0 -4.964345 -0.496495 -0.763484 54 8 0 -3.955227 -2.484962 0.559928 55 1 0 -4.911172 -2.453325 0.373777 56 8 0 -1.109975 -2.875006 -1.561465 57 1 0 -0.809709 -2.079524 -2.036186 58 6 0 -1.513529 1.272100 0.875829 59 8 0 -1.931506 2.357047 0.213610 60 8 0 -0.739173 1.310035 1.813317 61 6 0 -1.387175 3.615648 0.664639 62 1 0 -1.819712 4.366329 0.001222 63 1 0 -1.671232 3.800357 1.704816 64 1 0 -0.296626 3.607305 0.583858 65 6 0 -7.331368 -0.092457 -1.082815 66 6 0 -6.896959 1.871378 0.226420 67 6 0 -5.718438 2.367921 -0.674437 68 6 0 -5.617499 1.547394 -1.966844 69 6 0 -5.904395 0.061696 -1.690780 70 1 0 -8.021318 -0.352575 -1.896142 71 1 0 -4.781564 2.252097 -0.107132 72 1 0 -6.393130 1.919488 -2.649901 73 1 0 -5.844276 -0.497968 -2.633568 74 1 0 -6.525131 1.270565 1.064691 75 8 0 -7.835291 1.110391 -0.540125 76 8 0 -7.592329 2.937867 0.790088 77 1 0 -7.981420 3.425502 0.042482 78 8 0 -5.901448 3.724946 -1.054940 79 1 0 -5.956334 4.234693 -0.229965 80 8 0 -4.384170 1.717176 -2.637902 81 1 0 -3.673213 1.668264 -1.973568 82 6 0 -7.371517 -1.278525 -0.105353 83 8 0 -7.739466 -0.923466 1.131314 84 8 0 -7.094177 -2.417620 -0.436891 85 1 0 1.258719 0.852581 2.431467 86 6 0 -7.788204 -1.984422 2.105829 87 1 0 -8.449752 -2.785473 1.764744 88 1 0 -6.785383 -2.388745 2.277917 89 1 0 -8.174357 -1.519293 3.014295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1313207 0.0231943 0.0221020 Leave Link 202 at Thu Mar 27 10:55:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7793.1010791240 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 10:55:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 734 734 735 735 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:55:46 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:55:46 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.009099 0.009069 -0.004828 Rot= 0.999983 0.005710 -0.000845 0.000574 Ang= 0.66 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85612326441 Leave Link 401 at Thu Mar 27 10:55:51 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.81664654236 DIIS: error= 3.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.81664654236 IErMin= 1 ErrMin= 3.66D-03 ErrMax= 3.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-02 BMatP= 7.53D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 GapD= 1.360 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.36D-04 MaxDP=2.82D-02 OVMax= 3.21D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.36D-04 CP: 9.98D-01 E= -2856.95282113083 Delta-E= -0.136174588470 Rises=F Damp=F DIIS: error= 5.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95282113083 IErMin= 2 ErrMin= 5.66D-04 ErrMax= 5.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 7.53D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.66D-03 Coeff-Com: -0.505D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.502D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=6.99D-03 DE=-1.36D-01 OVMax= 8.07D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.04D-04 CP: 9.98D-01 1.07D+00 E= -2856.95265012418 Delta-E= 0.000171006657 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95282113083 IErMin= 2 ErrMin= 5.66D-04 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-03 BMatP= 1.59D-03 IDIUse=3 WtCom= 2.29D-01 WtEn= 7.71D-01 Coeff-Com: -0.470D-01 0.637D+00 0.410D+00 Coeff-En: 0.000D+00 0.527D+00 0.473D+00 Coeff: -0.108D-01 0.552D+00 0.458D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=6.96D-03 DE= 1.71D-04 OVMax= 7.61D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.19D-05 CP: 9.98D-01 1.09D+00 3.78D-01 E= -2856.95458715691 Delta-E= -0.001937032735 Rises=F Damp=F DIIS: error= 6.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95458715691 IErMin= 2 ErrMin= 5.66D-04 ErrMax= 6.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-04 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.50D-03 Coeff-Com: -0.178D-01 0.204D+00 0.282D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.960D-01 0.904D+00 Coeff: -0.176D-01 0.203D+00 0.281D+00 0.534D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=3.78D-03 DE=-1.94D-03 OVMax= 4.09D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.29D-05 CP: 9.98D-01 1.09D+00 5.10D-01 6.36D-01 E= -2856.95480453830 Delta-E= -0.000217381392 Rises=F Damp=F DIIS: error= 2.92D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95480453830 IErMin= 5 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-05 BMatP= 3.32D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: -0.548D-02 0.492D-01 0.139D+00 0.381D+00 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.784D-01 0.922D+00 Coeff: -0.546D-02 0.491D-01 0.138D+00 0.380D+00 0.438D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=1.19D-03 DE=-2.17D-04 OVMax= 1.63D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.55D-06 CP: 9.98D-01 1.09D+00 5.14D-01 7.27D-01 5.61D-01 E= -2856.95483952520 Delta-E= -0.000034986891 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95483952520 IErMin= 6 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 4.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-03 0.591D-03 0.344D-01 0.121D+00 0.203D+00 0.641D+00 Coeff: -0.667D-03 0.591D-03 0.344D-01 0.121D+00 0.203D+00 0.641D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=1.45D-04 DE=-3.50D-05 OVMax= 2.32D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95487715068 Delta-E= -0.000037625487 Rises=F Damp=F DIIS: error= 7.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95487715068 IErMin= 1 ErrMin= 7.67D-05 ErrMax= 7.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-06 BMatP= 7.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=1.45D-04 DE=-3.76D-05 OVMax= 2.79D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.95488304757 Delta-E= -0.000005896893 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95488304757 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-07 BMatP= 7.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D+00 0.877D+00 Coeff: 0.123D+00 0.877D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.82D-04 DE=-5.90D-06 OVMax= 4.52D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.01D+00 E= -2856.95488225005 Delta-E= 0.000000797525 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95488304757 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 7.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.608D+00 0.394D+00 Coeff: -0.207D-02 0.608D+00 0.394D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=1.37D-04 DE= 7.98D-07 OVMax= 3.25D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.42D-07 CP: 1.00D+00 1.01D+00 4.08D-01 E= -2856.95488361449 Delta-E= -0.000001364439 Rises=F Damp=F DIIS: error= 8.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95488361449 IErMin= 4 ErrMin= 8.92D-06 ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 7.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.371D+00 0.257D+00 0.377D+00 Coeff: -0.522D-02 0.371D+00 0.257D+00 0.377D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=3.67D-05 DE=-1.36D-06 OVMax= 4.41D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.01D+00 4.20D-01 4.74D-01 E= -2856.95488365810 Delta-E= -0.000000043612 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95488365810 IErMin= 5 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 5.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.168D+00 0.117D+00 0.200D+00 0.517D+00 Coeff: -0.261D-02 0.168D+00 0.117D+00 0.200D+00 0.517D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=5.73D-06 DE=-4.36D-08 OVMax= 6.09D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.43D-08 CP: 1.00D+00 1.01D+00 4.19D-01 4.82D-01 8.43D-01 E= -2856.95488365902 Delta-E= -0.000000000917 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95488365902 IErMin= 6 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-03 0.153D-01 0.108D-01 0.321D-01 0.288D+00 0.655D+00 Coeff: -0.345D-03 0.153D-01 0.108D-01 0.321D-01 0.288D+00 0.655D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.82D-06 DE=-9.17D-10 OVMax= 3.83D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.01D+00 4.19D-01 4.92D-01 8.94D-01 CP: 7.52D-01 E= -2856.95488365940 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95488365940 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-05-0.397D-02-0.268D-02 0.313D-02 0.126D+00 0.374D+00 Coeff-Com: 0.504D+00 Coeff: -0.677D-05-0.397D-02-0.268D-02 0.313D-02 0.126D+00 0.374D+00 Coeff: 0.504D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.28D-09 MaxDP=5.92D-07 DE=-3.84D-10 OVMax= 1.75D-06 SCF Done: E(RB3LYP) = -2856.95488366 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0087 KE= 2.832327884343D+03 PE=-2.227773714374D+04 EE= 8.795353296613D+03 Leave Link 502 at Thu Mar 27 10:59:03 2014, MaxMem= 1048576000 cpu: 1530.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 10:59:04 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 10:59:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 10:59:59 2014, MaxMem= 1048576000 cpu: 436.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.76835833D+00 4.04648229D-01 9.18586997D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343614 -0.000965179 0.000700421 2 6 0.000416442 -0.000318751 0.001564918 3 6 -0.000061149 0.000343894 0.000471329 4 6 -0.001013686 -0.000470000 -0.000238632 5 6 0.000348829 0.000128458 -0.000875398 6 1 -0.000935888 -0.000739593 -0.000685903 7 1 0.001408643 0.000668243 0.000657957 8 1 -0.000613481 -0.000506761 0.000623616 9 1 -0.000151281 -0.000485330 -0.002261243 10 8 0.001390967 0.000287543 0.001473712 11 8 0.000817807 -0.000608710 -0.000488079 12 8 -0.000090837 0.001071832 -0.000461816 13 1 0.000189267 -0.000870443 0.000640985 14 8 -0.000308695 0.000643609 0.000162792 15 1 0.000418189 -0.000110172 -0.000142988 16 6 0.003073951 0.000577033 -0.002791850 17 8 -0.002593278 -0.001374232 -0.000480751 18 8 -0.000134690 0.000419033 0.003745340 19 6 -0.000734193 0.001616655 -0.000774712 20 1 -0.001116607 0.000524789 -0.000606217 21 1 -0.000502602 -0.000651125 -0.000151333 22 1 0.000065444 0.000148471 -0.000564383 23 6 -0.002429840 -0.001337115 0.000940086 24 6 0.000754811 -0.000800675 -0.000099828 25 6 -0.001928298 -0.000466840 -0.000434477 26 6 -0.000427832 -0.001145875 0.000644073 27 6 0.001146325 -0.000857027 0.000886590 28 1 0.001039210 0.000732122 -0.000743340 29 1 0.001308569 -0.000916429 0.001898748 30 1 -0.000567992 0.001305906 -0.000631728 31 1 -0.001240171 0.000551883 -0.000716918 32 1 -0.001637691 -0.000672836 0.001588159 33 8 -0.001013636 0.001193882 -0.002128251 34 8 0.000096663 0.003314001 -0.000067152 35 8 0.004989597 -0.002022714 0.001605433 36 1 0.001431488 0.002517114 -0.003287405 37 8 0.000618228 -0.000380792 -0.000173367 38 1 -0.000595897 0.001101292 0.000204937 39 6 0.002265012 0.001826726 0.001440713 40 8 0.000941193 0.000695625 -0.000459158 41 8 -0.004135834 0.000017785 -0.001586013 42 6 -0.001520704 -0.000625034 0.000906924 43 6 -0.002016462 0.000559719 -0.002123718 44 6 -0.000867041 -0.001764880 0.000512294 45 6 -0.002989615 -0.000172076 0.000418560 46 6 0.002245069 0.000582350 0.001377316 47 1 0.001259631 -0.000350694 -0.000501739 48 1 0.000552896 0.001183430 0.000799341 49 1 -0.000603337 0.001388193 -0.000996523 50 1 -0.000656115 0.001003060 -0.000298002 51 1 -0.000167932 -0.000141186 0.001669992 52 8 0.000187210 -0.000486869 0.000745162 53 8 0.000986174 -0.001712707 0.000334031 54 8 -0.000560591 0.000676321 0.000099206 55 1 0.000308135 0.000661004 0.000091602 56 8 -0.003798784 -0.002568232 -0.001216997 57 1 0.002335513 0.000495872 0.001067452 58 6 0.006169364 0.003084359 -0.000896775 59 8 -0.001206412 -0.001350427 0.000194750 60 8 -0.001932862 -0.001826131 -0.000603580 61 6 -0.000120302 0.000635701 0.000034273 62 1 0.000586193 -0.000692050 0.000913539 63 1 0.000342436 -0.000078107 -0.000893749 64 1 -0.000923766 -0.000028562 0.000043509 65 6 -0.000351876 -0.000770621 -0.000671470 66 6 0.000041915 -0.000363084 0.001640171 67 6 -0.000050577 0.000010281 0.000587456 68 6 0.000166120 0.000104492 -0.001383446 69 6 -0.000404551 -0.000497591 -0.001431623 70 1 0.001226742 0.000519152 0.001122010 71 1 -0.000796478 0.000312806 -0.000447782 72 1 0.000928547 -0.000804766 0.001101161 73 1 -0.000133926 0.000707489 0.001216830 74 1 -0.000372422 0.000316000 -0.001521908 75 8 0.000727177 0.000870629 -0.000305240 76 8 0.000379087 -0.001087999 0.000296443 77 1 0.000383282 0.000768331 -0.000479985 78 8 -0.001250642 -0.000011856 -0.000261556 79 1 0.000504412 0.000199302 0.000020657 80 8 -0.001150724 0.001843747 0.000038635 81 1 0.000972816 -0.001391251 -0.000302182 82 6 0.000818987 -0.004214162 0.000856473 83 8 -0.000067991 0.000145442 -0.001217674 84 8 0.000362630 0.003814901 0.000799923 85 1 -0.000282899 -0.002914729 0.000650273 86 6 -0.000305836 -0.000015879 0.000271344 87 1 0.000677213 0.000575146 0.000254377 88 1 -0.000865093 0.000215275 -0.000076901 89 1 0.000404721 -0.000789403 -0.000831720 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169364 RMS 0.001282643 Leave Link 716 at Thu Mar 27 10:59:59 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014306183 RMS 0.001760090 Search for a local minimum. Step number 9 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17601D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -8.78D-04 DEPred=-2.73D-03 R= 3.21D-01 Trust test= 3.21D-01 RLast= 3.56D-01 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00314 0.00335 0.00469 0.00483 Eigenvalues --- 0.00533 0.00573 0.00586 0.00669 0.00765 Eigenvalues --- 0.00915 0.00976 0.00992 0.01025 0.01031 Eigenvalues --- 0.01112 0.01137 0.01272 0.01277 0.01301 Eigenvalues --- 0.01341 0.01375 0.01377 0.01416 0.01441 Eigenvalues --- 0.01462 0.01468 0.01476 0.01493 0.01508 Eigenvalues --- 0.01512 0.01546 0.01554 0.01586 0.01613 Eigenvalues --- 0.01706 0.01811 0.02135 0.02191 0.02217 Eigenvalues --- 0.02223 0.02307 0.02428 0.02909 0.03044 Eigenvalues --- 0.03075 0.03429 0.03483 0.03601 0.03881 Eigenvalues --- 0.04028 0.04259 0.04354 0.04423 0.04500 Eigenvalues --- 0.04578 0.04701 0.04715 0.04818 0.04835 Eigenvalues --- 0.04914 0.04966 0.05014 0.05082 0.05118 Eigenvalues --- 0.05153 0.05164 0.05224 0.05391 0.05456 Eigenvalues --- 0.05601 0.05702 0.05886 0.05972 0.06217 Eigenvalues --- 0.06265 0.06330 0.06403 0.06433 0.06708 Eigenvalues --- 0.06757 0.06824 0.06886 0.07005 0.07062 Eigenvalues --- 0.07085 0.07196 0.07308 0.07538 0.07687 Eigenvalues --- 0.07833 0.08178 0.08375 0.08908 0.09319 Eigenvalues --- 0.09451 0.09680 0.10033 0.10138 0.10229 Eigenvalues --- 0.10253 0.10716 0.10719 0.10734 0.11016 Eigenvalues --- 0.11226 0.11842 0.12142 0.12565 0.13498 Eigenvalues --- 0.13599 0.15403 0.15737 0.15830 0.15886 Eigenvalues --- 0.15939 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16015 0.16064 0.16260 0.16361 0.16524 Eigenvalues --- 0.16900 0.17250 0.17719 0.17809 0.17911 Eigenvalues --- 0.18298 0.19096 0.19140 0.19305 0.19443 Eigenvalues --- 0.19713 0.19998 0.20162 0.20462 0.20522 Eigenvalues --- 0.20979 0.21635 0.23557 0.23836 0.24805 Eigenvalues --- 0.24914 0.24986 0.24992 0.24995 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25352 Eigenvalues --- 0.25560 0.25817 0.26054 0.26262 0.26656 Eigenvalues --- 0.27051 0.27208 0.27488 0.27715 0.27762 Eigenvalues --- 0.27908 0.28055 0.28203 0.28369 0.28421 Eigenvalues --- 0.29290 0.30344 0.30386 0.30436 0.30470 Eigenvalues --- 0.30495 0.30574 0.30650 0.30678 0.30715 Eigenvalues --- 0.30771 0.30796 0.30837 0.30909 0.30998 Eigenvalues --- 0.31037 0.31067 0.31087 0.31184 0.31408 Eigenvalues --- 0.31555 0.31641 0.31773 0.31800 0.31813 Eigenvalues --- 0.31846 0.31939 0.31950 0.31956 0.31985 Eigenvalues --- 0.32398 0.33490 0.33687 0.34551 0.38704 Eigenvalues --- 0.38818 0.38916 0.40234 0.40651 0.40776 Eigenvalues --- 0.40814 0.40960 0.41069 0.41224 0.41650 Eigenvalues --- 0.41783 0.41839 0.42254 0.42718 0.42848 Eigenvalues --- 0.43021 0.43062 0.43327 0.43680 0.43864 Eigenvalues --- 0.44129 0.44574 0.44763 0.45904 0.46190 Eigenvalues --- 0.49381 0.51995 0.52399 0.52754 0.53322 Eigenvalues --- 0.53382 0.53438 0.53716 0.53756 0.53804 Eigenvalues --- 0.53894 0.53990 0.54128 0.54262 0.55025 Eigenvalues --- 0.61798 0.79067 0.88692 0.89257 0.90079 Eigenvalues --- 0.91973 RFO step: Lambda=-3.41878697D-03 EMin= 3.03031821D-03 Quartic linear search produced a step of -0.40410. Iteration 1 RMS(Cart)= 0.12370879 RMS(Int)= 0.00158727 Iteration 2 RMS(Cart)= 0.00434105 RMS(Int)= 0.00003366 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00003355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003355 ITry= 1 IFail=0 DXMaxC= 6.51D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53369 0.00000 0.00096 -0.00140 -0.00043 2.53326 R2 2.60546 -0.00003 -0.00004 -0.00057 -0.00061 2.60485 R3 2.84954 -0.00175 0.00555 -0.00939 -0.00384 2.84569 R4 2.89885 0.00015 0.00015 -0.00072 -0.00057 2.89828 R5 2.06679 -0.00223 -0.00004 -0.00168 -0.00172 2.06508 R6 2.70766 -0.00089 -0.00092 -0.00035 -0.00128 2.70638 R7 2.67440 -0.00051 -0.00244 0.00287 0.00043 2.67483 R8 2.91021 -0.00002 -0.00091 0.00247 0.00156 2.91177 R9 2.07772 -0.00136 -0.00021 -0.00071 -0.00091 2.07680 R10 2.66321 0.00008 0.00066 -0.00150 -0.00085 2.66236 R11 2.84725 0.00035 0.00101 -0.00059 0.00043 2.84768 R12 2.08089 -0.00168 -0.00078 -0.00025 -0.00103 2.07986 R13 2.67993 0.00050 0.00020 -0.00027 -0.00007 2.67986 R14 2.05116 -0.00088 -0.00002 -0.00059 -0.00061 2.05055 R15 2.71339 -0.00028 -0.00129 0.00309 0.00180 2.71519 R16 1.83690 0.00002 -0.00007 0.00051 0.00043 1.83734 R17 1.83495 0.00025 0.00007 0.00006 0.00013 1.83508 R18 2.55563 -0.00497 -0.00276 0.00021 -0.00255 2.55308 R19 2.29083 -0.00372 -0.00179 0.00174 -0.00005 2.29077 R20 2.71655 -0.00167 -0.00059 -0.00064 -0.00123 2.71533 R21 2.06574 -0.00136 0.00015 -0.00155 -0.00139 2.06434 R22 2.07005 -0.00066 -0.00030 0.00024 -0.00006 2.06999 R23 2.06351 -0.00042 -0.00070 0.00094 0.00024 2.06375 R24 2.88940 0.00053 0.00049 -0.00157 -0.00107 2.88833 R25 2.08304 -0.00129 -0.00015 -0.00144 -0.00159 2.08144 R26 2.69921 -0.00140 0.00006 -0.00024 -0.00020 2.69901 R27 2.89719 -0.00044 0.00478 -0.00600 -0.00122 2.89596 R28 2.89909 0.00256 -0.00005 0.00440 0.00437 2.90347 R29 2.07770 -0.00220 -0.00070 -0.00065 -0.00134 2.07636 R30 2.68743 -0.00285 -0.00191 0.00058 -0.00133 2.68610 R31 2.67890 0.00055 -0.00266 0.00808 0.00542 2.68431 R32 2.92489 -0.00101 -0.00179 0.00154 -0.00026 2.92463 R33 2.07464 -0.00180 -0.00078 0.00098 0.00020 2.07484 R34 2.69121 -0.00448 -0.00079 -0.00333 -0.00412 2.68709 R35 2.95634 -0.00048 -0.00074 0.00230 0.00155 2.95789 R36 2.08241 -0.00151 -0.00042 -0.00038 -0.00080 2.08161 R37 2.66761 0.00011 -0.00008 -0.00168 -0.00175 2.66585 R38 2.06939 -0.00151 -0.00001 -0.00127 -0.00128 2.06812 R39 2.71710 0.00134 0.00003 0.00360 0.00363 2.72072 R40 1.84085 -0.00025 -0.00114 0.00370 0.00256 1.84340 R41 1.83290 0.00009 -0.00007 0.00037 0.00030 1.83320 R42 2.52211 -0.00197 -0.00218 0.00134 -0.00083 2.52128 R43 2.29479 -0.00427 -0.00171 0.00132 -0.00039 2.29441 R44 1.85784 -0.00042 -0.00029 0.00016 -0.00013 1.85771 R45 2.89958 -0.00290 -0.00083 0.00105 0.00022 2.89981 R46 2.08089 -0.00109 -0.00036 -0.00062 -0.00099 2.07990 R47 2.69408 -0.00053 0.00035 -0.00023 0.00014 2.69422 R48 2.87668 0.00054 0.00279 -0.00460 -0.00181 2.87487 R49 2.93959 -0.00105 -0.00308 0.00206 -0.00103 2.93856 R50 2.07002 -0.00167 -0.00062 0.00016 -0.00046 2.06956 R51 2.67914 -0.00020 -0.00293 0.00399 0.00106 2.68020 R52 2.67437 -0.00302 -0.00261 -0.00002 -0.00263 2.67174 R53 2.92341 -0.00032 0.00025 -0.00144 -0.00118 2.92222 R54 2.07996 -0.00150 -0.00045 -0.00062 -0.00107 2.07889 R55 2.68198 0.00004 0.00031 -0.00060 -0.00029 2.68169 R56 2.96864 0.00326 0.00273 -0.00017 0.00256 2.97120 R57 2.07020 -0.00173 -0.00049 -0.00011 -0.00060 2.06960 R58 2.68926 0.00010 0.00011 -0.00043 -0.00032 2.68895 R59 2.05829 -0.00076 0.00000 -0.00091 -0.00091 2.05738 R60 2.70907 -0.00055 0.00040 -0.00098 -0.00058 2.70850 R61 1.84138 -0.00030 -0.00023 0.00063 0.00040 1.84177 R62 1.84024 0.00060 -0.00040 0.00211 0.00171 1.84195 R63 2.52853 -0.00096 -0.00158 -0.00048 -0.00206 2.52647 R64 2.29891 -0.00175 -0.00076 0.00088 0.00012 2.29904 R65 2.72789 -0.00016 0.00074 -0.00024 0.00051 2.72840 R66 2.06208 -0.00126 0.00016 -0.00155 -0.00139 2.06069 R67 2.06731 -0.00095 0.00016 -0.00121 -0.00105 2.06625 R68 2.06654 -0.00092 0.00020 -0.00125 -0.00105 2.06549 R69 2.94557 -0.00210 -0.00205 0.00222 0.00019 2.94576 R70 2.07456 -0.00172 -0.00098 0.00060 -0.00038 2.07418 R71 2.66933 0.00020 0.00013 -0.00194 -0.00180 2.66754 R72 2.90539 0.00021 0.00256 -0.00225 0.00031 2.90570 R73 2.95608 -0.00052 0.00019 -0.00174 -0.00157 2.95451 R74 2.07176 -0.00146 -0.00034 0.00010 -0.00024 2.07152 R75 2.70380 -0.00038 -0.00181 0.00150 -0.00032 2.70348 R76 2.63117 -0.00070 -0.00079 -0.00019 -0.00098 2.63019 R77 2.89922 0.00020 -0.00080 0.00256 0.00175 2.90097 R78 2.08126 -0.00094 -0.00019 -0.00033 -0.00052 2.08074 R79 2.68567 0.00034 0.00008 -0.00014 -0.00007 2.68560 R80 2.90663 0.00029 0.00025 0.00081 0.00107 2.90770 R81 2.07580 -0.00161 -0.00040 -0.00071 -0.00111 2.07469 R82 2.67264 0.00003 0.00099 -0.00263 -0.00164 2.67100 R83 2.07499 -0.00141 -0.00039 -0.00059 -0.00098 2.07401 R84 1.84003 0.00060 0.00079 -0.00072 0.00007 1.84010 R85 1.83550 0.00009 0.00007 0.00017 0.00024 1.83575 R86 1.84109 0.00057 -0.00003 0.00102 0.00099 1.84209 R87 2.52884 -0.00140 -0.00193 0.00092 -0.00102 2.52783 R88 2.30234 -0.00370 -0.00164 0.00193 0.00028 2.30263 R89 2.72388 -0.00025 0.00037 0.00020 0.00057 2.72445 R90 2.06635 -0.00091 0.00027 -0.00140 -0.00113 2.06522 R91 2.06900 -0.00088 0.00037 -0.00142 -0.00105 2.06796 R92 2.06211 -0.00117 0.00023 -0.00152 -0.00129 2.06083 A1 2.16795 0.00074 -0.00186 0.00476 0.00287 2.17082 A2 2.10317 0.00207 -0.00140 0.00434 0.00295 2.10612 A3 2.01174 -0.00280 0.00298 -0.00858 -0.00558 2.00616 A4 1.94838 0.00025 -0.00006 -0.00002 -0.00007 1.94832 A5 1.97661 0.00018 -0.00027 -0.00127 -0.00158 1.97502 A6 1.84109 -0.00009 0.00178 -0.00290 -0.00112 1.83997 A7 1.83207 -0.00022 -0.00012 0.00163 0.00152 1.83359 A8 1.93828 -0.00014 -0.00115 0.00115 -0.00001 1.93826 A9 1.92978 0.00003 -0.00027 0.00155 0.00129 1.93107 A10 1.91707 0.00020 -0.00241 0.00528 0.00283 1.91990 A11 1.88375 -0.00008 0.00037 -0.00258 -0.00219 1.88156 A12 1.91909 -0.00012 0.00053 -0.00064 -0.00011 1.91898 A13 1.89868 -0.00021 -0.00145 0.00049 -0.00095 1.89773 A14 1.99110 0.00009 0.00237 -0.00422 -0.00183 1.98927 A15 1.85014 0.00011 0.00059 0.00152 0.00211 1.85225 A16 1.90388 -0.00001 -0.00106 0.00231 0.00122 1.90510 A17 1.89169 -0.00011 -0.00094 0.00267 0.00173 1.89342 A18 1.97169 -0.00003 0.00048 -0.00192 -0.00142 1.97026 A19 1.90775 -0.00002 -0.00057 0.00199 0.00143 1.90918 A20 1.96278 0.00016 0.00125 -0.00323 -0.00196 1.96082 A21 1.82270 0.00001 0.00079 -0.00163 -0.00084 1.82186 A22 2.13977 -0.00057 0.00082 -0.00044 0.00036 2.14013 A23 2.07500 0.00010 -0.00200 0.00136 -0.00063 2.07438 A24 2.06837 0.00047 0.00119 -0.00094 0.00027 2.06864 A25 2.04284 -0.00036 -0.00026 -0.00420 -0.00454 2.03830 A26 2.04871 -0.00003 -0.00209 0.00489 0.00280 2.05150 A27 1.86529 -0.00077 -0.00125 -0.00020 -0.00145 1.86385 A28 1.88368 -0.00009 -0.00076 0.00088 0.00012 1.88379 A29 2.11072 -0.00698 0.00487 -0.01863 -0.01392 2.09680 A30 2.09586 0.00409 0.00037 0.00459 0.00480 2.10066 A31 2.07607 0.00292 -0.00508 0.01488 0.00965 2.08572 A32 2.18151 -0.00886 0.00650 -0.02215 -0.01565 2.16587 A33 1.82975 0.00005 -0.00286 0.00582 0.00296 1.83270 A34 1.94593 -0.00018 -0.00007 -0.00132 -0.00139 1.94454 A35 1.94357 -0.00057 -0.00010 -0.00114 -0.00124 1.94233 A36 1.90778 0.00037 0.00032 0.00022 0.00054 1.90832 A37 1.92021 0.00041 0.00155 -0.00145 0.00010 1.92030 A38 1.91483 -0.00004 0.00105 -0.00182 -0.00078 1.91406 A39 1.88950 0.00004 -0.00170 0.00158 -0.00010 1.88940 A40 1.93425 -0.00176 -0.00148 -0.00161 -0.00322 1.93103 A41 1.98154 0.00246 0.00245 -0.00395 -0.00145 1.98009 A42 1.91889 0.00168 0.00145 0.00333 0.00480 1.92369 A43 1.86866 -0.00069 -0.00138 0.00125 -0.00015 1.86851 A44 1.86966 -0.00163 0.00072 -0.00031 0.00048 1.87014 A45 1.89418 -0.00373 -0.00691 0.00067 -0.00616 1.88802 A46 1.95424 0.00036 -0.00280 0.00559 0.00269 1.95693 A47 1.99073 0.01431 0.01319 0.00164 0.01483 2.00556 A48 1.90325 0.00225 -0.00001 -0.00140 -0.00136 1.90189 A49 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-2.51629 D140 1.65749 -0.00048 -0.00718 -0.00067 -0.00786 1.64963 D141 -2.57028 -0.00042 -0.00683 0.00694 0.00011 -2.57017 D142 1.64534 -0.00014 -0.00707 0.00564 -0.00143 1.64391 D143 -0.47105 0.00001 -0.00840 0.00609 -0.00231 -0.47336 D144 -0.54165 0.00082 -0.00150 -0.00064 -0.00214 -0.54379 D145 -2.65488 -0.00004 -0.00051 -0.00274 -0.00326 -2.65814 D146 1.56711 -0.00139 -0.00503 -0.00266 -0.00766 1.55945 D147 -2.37074 0.00027 0.01550 -0.03744 -0.02194 -2.39268 D148 -0.25648 -0.00021 0.01277 -0.03196 -0.01918 -0.27566 D149 1.74716 0.00105 0.01875 -0.03486 -0.01613 1.73103 D150 0.67897 0.00100 0.01086 0.00372 0.01458 0.69355 D151 2.76032 0.00023 0.00404 0.01098 0.01500 2.77531 D152 -1.52283 -0.00091 0.00162 0.01559 0.01719 -1.50564 D153 2.75356 0.00083 0.01066 0.00527 0.01593 2.76949 D154 -1.44828 0.00006 0.00384 0.01253 0.01635 -1.43193 D155 0.55176 -0.00108 0.00142 0.01713 0.01854 0.57030 D156 -1.47581 0.00165 0.01375 0.00402 0.01778 -1.45803 D157 0.60554 0.00088 0.00693 0.01128 0.01819 0.62373 D158 2.60557 -0.00026 0.00451 0.01588 0.02039 2.62596 D159 1.05249 -0.00081 -0.00428 0.00010 -0.00418 1.04831 D160 -3.05090 -0.00024 -0.00569 -0.00231 -0.00799 -3.05889 D161 -1.03677 -0.00012 -0.00391 -0.00150 -0.00541 -1.04217 D162 -2.01006 0.00276 -0.00136 -0.01038 -0.01178 -2.02184 D163 0.01694 -0.00032 -0.00692 -0.00685 -0.01379 0.00314 D164 2.14915 -0.00155 -0.00991 -0.00735 -0.01727 2.13188 D165 2.23258 0.00340 0.00771 -0.01951 -0.01182 2.22075 D166 -2.02361 0.00032 0.00215 -0.01598 -0.01383 -2.03745 D167 0.10860 -0.00091 -0.00084 -0.01648 -0.01731 0.09129 D168 0.19526 0.00267 0.00552 -0.01996 -0.01448 0.18078 D169 2.22226 -0.00041 -0.00005 -0.01643 -0.01649 2.20577 D170 -1.92872 -0.00164 -0.00303 -0.01693 -0.01996 -1.94868 D171 1.59077 0.00162 0.00849 0.06732 0.07579 1.66656 D172 -0.64340 0.00190 0.00418 0.07322 0.07743 -0.56597 D173 -2.70857 0.00097 0.00306 0.07308 0.07614 -2.63243 D174 2.82008 -0.00092 0.00265 -0.02512 -0.02247 2.79761 D175 -1.35685 -0.00067 0.00301 -0.02762 -0.02460 -1.38145 D176 0.74649 0.00020 0.00695 -0.02850 -0.02156 0.72493 D177 3.13876 -0.00058 -0.01585 -0.00448 -0.02030 3.11846 D178 0.01649 0.00058 0.00753 0.01487 0.02239 0.03888 D179 3.12001 0.00004 -0.00064 0.00446 0.00382 3.12383 D180 -1.07347 0.00014 -0.00019 0.00394 0.00375 -1.06972 D181 1.03462 0.00001 -0.00081 0.00475 0.00395 1.03857 D182 -2.46190 0.00089 0.00513 -0.01713 -0.01198 -2.47388 D183 1.69275 -0.00023 0.00197 -0.01347 -0.01148 1.68128 D184 -0.39748 -0.00010 0.00185 -0.01410 -0.01225 -0.40973 D185 1.79631 0.00102 0.00288 -0.01501 -0.01212 1.78419 D186 -0.33222 -0.00010 -0.00028 -0.01135 -0.01162 -0.34384 D187 -2.42245 0.00003 -0.00040 -0.01199 -0.01239 -2.43484 D188 -0.45105 0.00059 0.00199 -0.01306 -0.01107 -0.46212 D189 -2.57958 -0.00053 -0.00117 -0.00940 -0.01056 -2.59015 D190 1.61337 -0.00040 -0.00129 -0.01003 -0.01134 1.60204 D191 -0.74769 -0.00001 0.00199 -0.00059 0.00144 -0.74626 D192 -2.80198 0.00021 0.00230 -0.00094 0.00139 -2.80059 D193 1.46860 -0.00094 -0.00220 0.00559 0.00342 1.47202 D194 2.11936 0.00083 0.01072 0.05552 0.06623 2.18560 D195 -1.02197 0.00092 0.00787 0.05110 0.05896 -0.96300 D196 -2.12812 0.00007 0.00585 0.06213 0.06799 -2.06014 D197 1.01373 0.00016 0.00300 0.05771 0.06072 1.07445 D198 -0.12141 0.00085 0.01110 0.05589 0.06699 -0.05441 D199 3.02045 0.00093 0.00825 0.05148 0.05973 3.08017 D200 1.80039 -0.00049 -0.00534 -0.02593 -0.03129 1.76910 D201 -0.28450 -0.00024 -0.00473 -0.02755 -0.03228 -0.31678 D202 -2.40057 -0.00034 -0.00579 -0.02493 -0.03074 -2.43131 D203 -0.33595 -0.00025 -0.00330 -0.02623 -0.02952 -0.36547 D204 -2.42083 0.00000 -0.00269 -0.02785 -0.03051 -2.45134 D205 1.74628 -0.00010 -0.00375 -0.02523 -0.02897 1.71731 D206 -2.41908 -0.00048 -0.00512 -0.02359 -0.02871 -2.44779 D207 1.77923 -0.00023 -0.00451 -0.02522 -0.02971 1.74952 D208 -0.33685 -0.00033 -0.00557 -0.02260 -0.02817 -0.36502 D209 1.11813 -0.00002 0.00013 0.02166 0.02176 1.13988 D210 -1.02948 0.00004 0.00189 0.02243 0.02432 -1.00516 D211 -3.03812 -0.00037 0.00077 0.01957 0.02031 -3.01780 D212 1.10788 -0.00047 -0.00486 -0.01975 -0.02465 1.08322 D213 -3.06209 -0.00050 -0.00632 -0.01690 -0.02322 -3.08531 D214 -1.01108 -0.00040 -0.00751 -0.01211 -0.01957 -1.03065 D215 -0.67625 0.00063 0.00329 0.01589 0.01920 -0.65705 D216 1.37335 0.00015 0.00012 0.01606 0.01618 1.38953 D217 -2.87078 0.00004 -0.00097 0.01380 0.01283 -2.85795 D218 1.40183 0.00050 0.00080 0.02043 0.02122 1.42305 D219 -2.83175 0.00003 -0.00238 0.02060 0.01821 -2.81355 D220 -0.79271 -0.00008 -0.00347 0.01833 0.01486 -0.77785 D221 -2.79997 0.00064 0.00390 0.01573 0.01964 -2.78033 D222 -0.75036 0.00017 0.00073 0.01590 0.01662 -0.73374 D223 1.28868 0.00006 -0.00037 0.01364 0.01327 1.30196 D224 1.02289 0.00017 -0.01179 0.03761 0.02587 1.04877 D225 -3.13343 0.00049 -0.01277 0.03767 0.02485 -3.10857 D226 -1.07003 0.00027 -0.01035 0.03526 0.02491 -1.04512 D227 -1.06107 0.00107 0.00199 0.00109 0.00307 -1.05801 D228 1.02860 -0.00036 -0.00162 0.00371 0.00205 1.03065 D229 3.12310 -0.00022 -0.00225 0.00335 0.00109 3.12419 D230 -3.10365 0.00133 0.00667 -0.00273 0.00395 -3.09970 D231 -1.01398 -0.00010 0.00305 -0.00011 0.00293 -1.01105 D232 1.08052 0.00004 0.00243 -0.00047 0.00197 1.08249 D233 1.15100 0.00144 0.00564 0.00070 0.00635 1.15734 D234 -3.04252 0.00001 0.00203 0.00332 0.00533 -3.03719 D235 -0.94802 0.00015 0.00140 0.00296 0.00437 -0.94365 D236 0.78347 0.00078 0.00411 0.04680 0.05088 0.83435 D237 -1.40494 0.00087 0.00097 0.04596 0.04696 -1.35798 D238 2.83244 0.00094 0.00081 0.04871 0.04952 2.88195 D239 -3.13268 -0.00015 0.00167 -0.01251 -0.01083 3.13967 D240 0.00865 -0.00024 0.00458 -0.00802 -0.00345 0.00520 D241 -0.97968 0.00022 0.00133 0.00773 0.00906 -0.97062 D242 1.13351 -0.00004 0.00061 0.00780 0.00840 1.14191 D243 -3.06970 0.00010 0.00073 0.00799 0.00872 -3.06098 Item Value Threshold Converged? Maximum Force 0.014306 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.651351 0.001800 NO RMS Displacement 0.123799 0.001200 NO Predicted change in Energy=-2.856018D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:59:59 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.188891 -0.084326 -0.813485 2 6 0 5.452162 0.309706 0.786184 3 6 0 5.502759 1.787546 0.379155 4 6 0 5.716629 1.908251 -1.141990 5 6 0 6.807135 0.958111 -1.564910 6 1 0 6.357549 2.248681 0.893433 7 1 0 4.778308 1.636435 -1.648963 8 1 0 7.294920 1.121412 -2.520343 9 1 0 5.393555 0.192471 1.871088 10 8 0 6.619314 -0.422467 0.395361 11 8 0 4.299154 -0.215319 0.154962 12 8 0 4.355512 2.455586 0.850784 13 1 0 3.586682 1.982871 0.489173 14 8 0 5.969725 3.239697 -1.559443 15 1 0 6.773127 3.546799 -1.108625 16 6 0 8.295941 -0.996755 -1.271282 17 8 0 9.134422 -1.551697 -0.368907 18 8 0 8.442321 -1.238905 -2.450020 19 6 0 9.198034 -1.167505 1.014205 20 1 0 10.156449 -1.551802 1.370720 21 1 0 9.179036 -0.078202 1.127977 22 1 0 8.380839 -1.611184 1.586922 23 6 0 2.521188 -1.154016 1.513826 24 6 0 1.274505 -0.888121 -0.565798 25 6 0 1.824570 -2.300334 -0.818299 26 6 0 3.345853 -2.349512 -0.538131 27 6 0 3.761616 -1.444492 0.669381 28 1 0 2.102108 -2.114470 1.853089 29 1 0 1.693220 -2.519038 -1.886208 30 1 0 3.573838 -3.392150 -0.265510 31 1 0 4.516149 -1.945765 1.283480 32 1 0 1.744202 -0.203590 -1.285574 33 8 0 1.551109 -0.433640 0.752300 34 8 0 -0.114934 -0.733410 -0.817357 35 8 0 1.162982 -3.268704 -0.014253 36 1 0 0.391814 -3.568554 -0.530938 37 8 0 3.992665 -1.989654 -1.739062 38 1 0 4.766083 -1.443239 -1.528529 39 6 0 2.817717 -0.324846 2.768034 40 8 0 1.898478 0.580379 3.108128 41 8 0 3.808770 -0.533705 3.437622 42 6 0 -2.093426 -0.016899 0.293170 43 6 0 -3.705763 -0.889668 -1.219975 44 6 0 -3.339079 -2.253825 -0.569820 45 6 0 -1.823255 -2.449862 -0.335046 46 6 0 -1.077121 -1.159480 0.165254 47 1 0 -2.823879 -0.274529 1.075134 48 1 0 -3.664183 -3.049722 -1.256173 49 1 0 -1.755770 -3.223308 0.437389 50 1 0 -0.582005 -1.340899 1.117754 51 1 0 -3.742583 -0.971952 -2.311421 52 8 0 -2.749372 0.126046 -0.964595 53 8 0 -4.967420 -0.496708 -0.717280 54 8 0 -3.956056 -2.413642 0.698095 55 1 0 -4.917033 -2.367011 0.542399 56 8 0 -1.190330 -2.978861 -1.494484 57 1 0 -0.832904 -2.211457 -1.977609 58 6 0 -1.444874 1.294208 0.711239 59 8 0 -1.855044 2.341160 -0.012009 60 8 0 -0.682145 1.380170 1.655148 61 6 0 -1.295337 3.619277 0.359102 62 1 0 -1.727441 4.332595 -0.343459 63 1 0 -1.568064 3.867357 1.388485 64 1 0 -0.206283 3.595782 0.269173 65 6 0 -7.334114 -0.069271 -1.005402 66 6 0 -6.829608 1.903677 0.255270 67 6 0 -5.681571 2.379313 -0.693510 68 6 0 -5.617239 1.522123 -1.965401 69 6 0 -5.916513 0.047627 -1.643129 70 1 0 -8.044518 -0.330767 -1.800194 71 1 0 -4.726778 2.284559 -0.153358 72 1 0 -6.403651 1.882643 -2.641359 73 1 0 -5.881978 -0.539738 -2.569603 74 1 0 -6.433344 1.301020 1.080759 75 8 0 -7.803079 1.152276 -0.475772 76 8 0 -7.488992 2.981619 0.838762 77 1 0 -7.880836 3.480972 0.100337 78 8 0 -5.882288 3.724819 -1.104628 79 1 0 -5.890641 4.259768 -0.293798 80 8 0 -4.399757 1.664474 -2.669146 81 1 0 -3.670400 1.582156 -2.027680 82 6 0 -7.382145 -1.235119 -0.004005 83 8 0 -7.799570 -0.860473 1.210390 84 8 0 -7.076483 -2.376302 -0.302352 85 1 0 1.175158 0.628998 2.444166 86 6 0 -7.872477 -1.903404 2.203130 87 1 0 -8.504134 -2.722277 1.849842 88 1 0 -6.871897 -2.286345 2.426112 89 1 0 -8.305457 -1.427616 3.083720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1313563 0.0232752 0.0221228 Leave Link 202 at Thu Mar 27 10:59:59 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7795.9742476891 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 10:59:59 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 750 750 750 750 750 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:00:02 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:00:02 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.005496 -0.002639 0.001357 Rot= 0.999994 -0.003496 -0.000047 -0.000496 Ang= -0.40 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85891284254 Leave Link 401 at Thu Mar 27 11:00:08 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.90954713468 DIIS: error= 2.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90954713468 IErMin= 1 ErrMin= 2.33D-03 ErrMax= 2.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-02 BMatP= 2.60D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.365 Goal= None Shift= 0.000 GapD= 1.365 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.29D-04 MaxDP=1.43D-02 OVMax= 2.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.29D-04 CP: 1.00D+00 E= -2856.95718417758 Delta-E= -0.047637042897 Rises=F Damp=F DIIS: error= 4.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95718417758 IErMin= 2 ErrMin= 4.31D-04 ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-04 BMatP= 2.60D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: -0.516D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.514D-01 0.105D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.81D-05 MaxDP=5.17D-03 DE=-4.76D-02 OVMax= 4.48D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.41D-05 CP: 9.99D-01 1.07D+00 E= -2856.95718006151 Delta-E= 0.000004116067 Rises=F Damp=F DIIS: error= 7.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95718417758 IErMin= 2 ErrMin= 4.31D-04 ErrMax= 7.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-04 BMatP= 5.51D-04 IDIUse=3 WtCom= 2.65D-01 WtEn= 7.35D-01 Coeff-Com: -0.467D-01 0.631D+00 0.416D+00 Coeff-En: 0.000D+00 0.502D+00 0.498D+00 Coeff: -0.124D-01 0.536D+00 0.476D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=3.99D-03 DE= 4.12D-06 OVMax= 4.24D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.96D-05 CP: 9.99D-01 1.09D+00 3.88D-01 E= -2856.95781124639 Delta-E= -0.000631184885 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95781124639 IErMin= 4 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 5.51D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: -0.172D-01 0.193D+00 0.293D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.116D+00 0.884D+00 Coeff: -0.171D-01 0.192D+00 0.292D+00 0.533D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.57D-03 DE=-6.31D-04 OVMax= 2.38D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.35D-06 CP: 9.99D-01 1.09D+00 5.21D-01 6.42D-01 E= -2856.95789573874 Delta-E= -0.000084492342 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95789573874 IErMin= 5 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.587D-02 0.534D-01 0.151D+00 0.374D+00 0.428D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.411D-01 0.959D+00 Coeff: -0.586D-02 0.533D-01 0.150D+00 0.373D+00 0.429D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=6.18D-04 DE=-8.45D-05 OVMax= 7.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95795623922 Delta-E= -0.000060500479 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95795623922 IErMin= 1 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-06 BMatP= 7.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=6.18D-04 DE=-6.05D-05 OVMax= 3.96D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.95796161326 Delta-E= -0.000005374040 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95796161326 IErMin= 2 ErrMin= 6.13D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 7.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D+00 0.757D+00 Coeff: 0.243D+00 0.757D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=5.24D-04 DE=-5.37D-06 OVMax= 6.53D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.28D-06 CP: 1.00D+00 9.97D-01 E= -2856.95796008028 Delta-E= 0.000001532973 Rises=F Damp=F DIIS: error= 9.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95796161326 IErMin= 2 ErrMin= 6.13D-05 ErrMax= 9.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03 0.590D+00 0.409D+00 Coeff: 0.441D-03 0.590D+00 0.409D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=3.41D-04 DE= 1.53D-06 OVMax= 4.40D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.00D-07 CP: 1.00D+00 1.01D+00 4.13D-01 E= -2856.95796302493 Delta-E= -0.000002944644 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95796302493 IErMin= 4 ErrMin= 7.79D-06 ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-08 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.341D+00 0.248D+00 0.416D+00 Coeff: -0.514D-02 0.341D+00 0.248D+00 0.416D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=2.51D-05 DE=-2.94D-06 OVMax= 3.87D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.01D+00 4.23D-01 5.24D-01 E= -2856.95796306978 Delta-E= -0.000000044853 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95796306978 IErMin= 5 ErrMin= 7.08D-07 ErrMax= 7.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 5.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.135D+00 0.999D-01 0.210D+00 0.557D+00 Coeff: -0.255D-02 0.135D+00 0.999D-01 0.210D+00 0.557D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=3.57D-06 DE=-4.49D-08 OVMax= 5.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.88D-08 CP: 1.00D+00 1.01D+00 4.22D-01 5.28D-01 7.73D-01 E= -2856.95796307105 Delta-E= -0.000000001275 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95796307105 IErMin= 6 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-03 0.305D-01 0.229D-01 0.600D-01 0.274D+00 0.613D+00 Coeff: -0.719D-03 0.305D-01 0.229D-01 0.600D-01 0.274D+00 0.613D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=1.19D-06 DE=-1.28D-09 OVMax= 2.12D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.01D+00 4.23D-01 5.38D-01 8.17D-01 CP: 8.27D-01 E= -2856.95796307090 Delta-E= 0.000000000149 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.95796307105 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-04-0.208D-02-0.131D-02 0.438D-02 0.807D-01 0.362D+00 Coeff-Com: 0.557D+00 Coeff: -0.459D-04-0.208D-02-0.131D-02 0.438D-02 0.807D-01 0.362D+00 Coeff: 0.557D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=9.24D-07 DE= 1.49D-10 OVMax= 1.54D-06 SCF Done: E(RB3LYP) = -2856.95796307 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0087 KE= 2.832365568931D+03 PE=-2.228331342648D+04 EE= 8.798015646786D+03 Leave Link 502 at Thu Mar 27 11:03:12 2014, MaxMem= 1048576000 cpu: 1468.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:03:13 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:03:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:04:08 2014, MaxMem= 1048576000 cpu: 438.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.84599748D+00 3.80467694D-01 9.30628576D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209587 0.000174122 0.000455777 2 6 0.000789075 -0.000103109 0.001022540 3 6 0.000055724 0.000146520 0.000164919 4 6 -0.000587740 -0.000739107 -0.000197215 5 6 -0.000373281 0.000220258 -0.000585151 6 1 -0.000727108 -0.000387261 -0.000613504 7 1 0.001120775 0.000498491 0.000796238 8 1 -0.000379874 -0.000485581 0.000389813 9 1 -0.000064006 -0.000335023 -0.001727220 10 8 -0.001375942 0.001175994 0.000533489 11 8 0.000095956 -0.001008294 -0.000139555 12 8 -0.000418905 0.000924421 -0.000182519 13 1 0.000076498 -0.000489411 0.000491139 14 8 -0.000298170 0.000926884 0.000087747 15 1 0.000348806 -0.000161690 -0.000134914 16 6 -0.000181344 -0.002265731 -0.002570580 17 8 -0.001407069 -0.000858818 -0.001307723 18 8 0.001294989 0.001181078 0.004099768 19 6 0.000537024 0.001254155 0.000681286 20 1 -0.000422995 0.000313092 -0.000704633 21 1 -0.000211212 -0.000928903 0.000086408 22 1 0.000806803 0.000230033 -0.000676927 23 6 -0.000900364 -0.000398451 0.000415093 24 6 0.001840550 0.001060825 0.000857953 25 6 -0.002557614 -0.000727960 0.000462008 26 6 -0.000094291 -0.000435438 0.000271094 27 6 0.001036339 -0.000924699 0.000401181 28 1 0.000599349 0.000529244 -0.000836385 29 1 0.001064537 -0.000340351 0.000894721 30 1 -0.001019330 0.001193244 -0.000529488 31 1 -0.000842149 0.000533239 -0.000599142 32 1 -0.000809283 -0.000582794 0.001483994 33 8 -0.000784690 0.000477637 -0.001796656 34 8 -0.001342370 -0.000088188 -0.000502823 35 8 0.003391447 -0.000150002 0.000867013 36 1 -0.002244853 0.001391108 -0.000953910 37 8 0.001105457 -0.000744692 -0.001192115 38 1 -0.000699342 0.001190827 0.000527235 39 6 0.000920370 -0.000783296 0.003105054 40 8 0.000107601 -0.000013678 -0.000223435 41 8 -0.003310075 0.001199896 -0.002015334 42 6 -0.000354584 -0.000929324 -0.000497773 43 6 -0.001834087 0.000632094 -0.000752797 44 6 -0.000738436 -0.001149179 0.000343745 45 6 -0.000889218 -0.001294672 0.001361627 46 6 0.001826065 0.000493517 0.000072391 47 1 0.001175330 0.000055722 -0.000291259 48 1 0.000603214 0.001046987 0.000497667 49 1 0.000051358 0.001183588 -0.000888401 50 1 -0.000212375 0.000381036 -0.000159293 51 1 -0.000193410 0.000086905 0.001378656 52 8 0.000835681 -0.000736379 0.000474897 53 8 0.000925379 -0.001335009 -0.000231195 54 8 -0.000384119 0.000541433 0.000181386 55 1 0.000673404 0.000500825 -0.000255888 56 8 -0.001204493 -0.001610723 -0.001733432 57 1 0.000981850 0.000801329 0.000201727 58 6 0.001187504 0.002765449 0.002703406 59 8 0.000200020 -0.001201052 -0.000405405 60 8 0.000518991 -0.001955952 -0.001390554 61 6 -0.000104568 0.000494087 -0.000044056 62 1 0.000417856 -0.000327379 0.000634145 63 1 0.000266269 -0.000096179 -0.000559522 64 1 -0.000597425 -0.000030203 0.000077352 65 6 0.000122109 -0.000712669 -0.000493212 66 6 0.000143661 0.000195047 0.001047673 67 6 0.000160097 -0.000603601 0.000763739 68 6 0.000453957 0.000166518 -0.001414045 69 6 -0.001068695 -0.000706536 -0.000922471 70 1 0.001089595 0.000485775 0.000722333 71 1 -0.000766877 0.000029147 -0.000318682 72 1 0.000637829 -0.000451884 0.001091523 73 1 0.000066880 0.000787406 0.000836344 74 1 -0.000436725 0.000082002 -0.001157344 75 8 0.000138418 0.001013611 -0.000123527 76 8 0.000635494 -0.001047980 0.000122440 77 1 0.000058668 0.000678059 -0.000491985 78 8 -0.001694925 0.000294632 -0.000064487 79 1 0.000793474 0.000221663 -0.000195601 80 8 -0.000870124 0.001203521 0.000014724 81 1 0.000722248 -0.001175233 -0.000301242 82 6 0.000793341 -0.004125750 0.000497671 83 8 0.000085249 -0.000017498 -0.000889037 84 8 -0.000084696 0.003568244 0.000952247 85 1 0.000608576 0.000063001 -0.000631500 86 6 -0.000281272 0.000367468 -0.000119650 87 1 0.000414588 0.000306177 0.000151861 88 1 -0.000548858 0.000044884 -0.000005595 89 1 0.000328902 -0.000651515 -0.000394845 ------------------------------------------------------------------- Cartesian Forces: Max 0.004125750 RMS 0.001005241 Leave Link 716 at Thu Mar 27 11:04:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012785279 RMS 0.001101660 Search for a local minimum. Step number 10 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11017D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.08D-03 DEPred=-2.86D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 2.1213D-01 1.3325D+00 Trust test= 1.08D+00 RLast= 4.44D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00305 0.00336 0.00433 0.00470 Eigenvalues --- 0.00486 0.00569 0.00589 0.00648 0.00715 Eigenvalues --- 0.00840 0.00976 0.00992 0.01020 0.01052 Eigenvalues --- 0.01120 0.01145 0.01272 0.01277 0.01306 Eigenvalues --- 0.01344 0.01374 0.01392 0.01423 0.01452 Eigenvalues --- 0.01465 0.01472 0.01476 0.01496 0.01511 Eigenvalues --- 0.01534 0.01546 0.01582 0.01593 0.01613 Eigenvalues --- 0.01711 0.01857 0.02185 0.02210 0.02215 Eigenvalues --- 0.02223 0.02336 0.02678 0.02925 0.03056 Eigenvalues --- 0.03071 0.03437 0.03504 0.03620 0.03871 Eigenvalues --- 0.04042 0.04298 0.04351 0.04434 0.04497 Eigenvalues --- 0.04602 0.04701 0.04728 0.04835 0.04842 Eigenvalues --- 0.04921 0.04968 0.05012 0.05116 0.05122 Eigenvalues --- 0.05162 0.05173 0.05247 0.05398 0.05480 Eigenvalues --- 0.05579 0.05720 0.05877 0.05979 0.06243 Eigenvalues --- 0.06273 0.06339 0.06399 0.06459 0.06719 Eigenvalues --- 0.06757 0.06841 0.06927 0.07000 0.07082 Eigenvalues --- 0.07116 0.07233 0.07326 0.07582 0.07707 Eigenvalues --- 0.07872 0.08205 0.08390 0.08975 0.09308 Eigenvalues --- 0.09444 0.09665 0.10055 0.10078 0.10231 Eigenvalues --- 0.10256 0.10718 0.10722 0.10723 0.11088 Eigenvalues --- 0.11223 0.11868 0.12120 0.12545 0.13460 Eigenvalues --- 0.13610 0.15418 0.15811 0.15824 0.15911 Eigenvalues --- 0.15945 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16007 Eigenvalues --- 0.16036 0.16101 0.16255 0.16360 0.16519 Eigenvalues --- 0.17082 0.17210 0.17795 0.17847 0.18059 Eigenvalues --- 0.18298 0.19116 0.19196 0.19317 0.19538 Eigenvalues --- 0.19779 0.20045 0.20227 0.20459 0.20681 Eigenvalues --- 0.21002 0.21611 0.23574 0.23859 0.24780 Eigenvalues --- 0.24918 0.24969 0.24986 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25015 0.25375 Eigenvalues --- 0.25628 0.25828 0.26092 0.26564 0.26611 Eigenvalues --- 0.27086 0.27202 0.27492 0.27700 0.27758 Eigenvalues --- 0.27916 0.28068 0.28210 0.28396 0.28431 Eigenvalues --- 0.29799 0.30348 0.30429 0.30435 0.30490 Eigenvalues --- 0.30511 0.30583 0.30664 0.30709 0.30753 Eigenvalues --- 0.30776 0.30797 0.30861 0.30935 0.30999 Eigenvalues --- 0.31041 0.31068 0.31086 0.31172 0.31416 Eigenvalues --- 0.31554 0.31660 0.31775 0.31795 0.31809 Eigenvalues --- 0.31886 0.31941 0.31955 0.31957 0.32140 Eigenvalues --- 0.32430 0.33489 0.33952 0.36480 0.38734 Eigenvalues --- 0.38839 0.39474 0.40413 0.40676 0.40794 Eigenvalues --- 0.40816 0.40966 0.41116 0.41508 0.41694 Eigenvalues --- 0.41772 0.41940 0.42713 0.42797 0.42874 Eigenvalues --- 0.43024 0.43208 0.43474 0.43510 0.43836 Eigenvalues --- 0.44305 0.44709 0.45827 0.46107 0.47544 Eigenvalues --- 0.50910 0.51795 0.52391 0.52788 0.53338 Eigenvalues --- 0.53387 0.53466 0.53716 0.53754 0.53805 Eigenvalues --- 0.53892 0.53988 0.54212 0.54290 0.55056 Eigenvalues --- 0.59116 0.69418 0.87749 0.89228 0.90148 Eigenvalues --- 0.90804 RFO step: Lambda=-3.95719224D-03 EMin= 2.47572148D-03 Quartic linear search produced a step of 0.22919. Iteration 1 RMS(Cart)= 0.14556580 RMS(Int)= 0.00228548 Iteration 2 RMS(Cart)= 0.00742908 RMS(Int)= 0.00007854 Iteration 3 RMS(Cart)= 0.00000913 RMS(Int)= 0.00007844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007844 ITry= 1 IFail=0 DXMaxC= 5.97D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53326 0.00049 -0.00010 0.00033 0.00024 2.53350 R2 2.60485 0.00017 -0.00014 -0.00105 -0.00118 2.60368 R3 2.84569 0.00107 -0.00088 0.00139 0.00051 2.84620 R4 2.89828 0.00012 -0.00013 -0.00044 -0.00058 2.89770 R5 2.06508 -0.00168 -0.00039 -0.00885 -0.00925 2.05583 R6 2.70638 -0.00093 -0.00029 -0.00312 -0.00341 2.70296 R7 2.67483 0.00000 0.00010 -0.00040 -0.00030 2.67453 R8 2.91177 -0.00034 0.00036 0.00039 0.00073 2.91249 R9 2.07680 -0.00101 -0.00021 -0.00568 -0.00589 2.07091 R10 2.66236 0.00059 -0.00019 0.00095 0.00075 2.66311 R11 2.84768 0.00045 0.00010 0.00291 0.00301 2.85069 R12 2.07986 -0.00145 -0.00024 -0.00753 -0.00776 2.07210 R13 2.67986 0.00074 -0.00002 0.00213 0.00211 2.68198 R14 2.05055 -0.00059 -0.00014 -0.00322 -0.00336 2.04719 R15 2.71519 -0.00062 0.00041 0.00027 0.00068 2.71587 R16 1.83734 -0.00001 0.00010 0.00066 0.00075 1.83809 R17 1.83508 0.00018 0.00003 0.00079 0.00082 1.83591 R18 2.55308 -0.00172 -0.00058 -0.00710 -0.00769 2.54540 R19 2.29077 -0.00407 -0.00001 -0.00602 -0.00603 2.28474 R20 2.71533 -0.00033 -0.00028 -0.00146 -0.00174 2.71359 R21 2.06434 -0.00071 -0.00032 -0.00509 -0.00541 2.05893 R22 2.06999 -0.00091 -0.00001 -0.00395 -0.00397 2.06602 R23 2.06375 -0.00105 0.00005 -0.00453 -0.00448 2.05928 R24 2.88833 0.00089 -0.00025 -0.00001 -0.00020 2.88813 R25 2.08144 -0.00095 -0.00036 -0.00615 -0.00651 2.07493 R26 2.69901 -0.00234 -0.00005 -0.00127 -0.00133 2.69769 R27 2.89596 0.00012 -0.00028 0.00416 0.00388 2.89984 R28 2.90347 -0.00128 0.00100 -0.00272 -0.00165 2.90182 R29 2.07636 -0.00168 -0.00031 -0.00839 -0.00870 2.06766 R30 2.68610 -0.00356 -0.00030 -0.00635 -0.00661 2.67949 R31 2.68431 -0.00276 0.00124 0.00196 0.00320 2.68751 R32 2.92463 -0.00055 -0.00006 -0.00271 -0.00285 2.92178 R33 2.07484 -0.00093 0.00005 -0.00391 -0.00386 2.07098 R34 2.68709 -0.00143 -0.00094 -0.00424 -0.00518 2.68191 R35 2.95789 0.00063 0.00036 0.00263 0.00290 2.96080 R36 2.08161 -0.00147 -0.00018 -0.00701 -0.00720 2.07441 R37 2.66585 0.00087 -0.00040 0.00028 -0.00012 2.66573 R38 2.06812 -0.00116 -0.00029 -0.00653 -0.00682 2.06130 R39 2.72072 -0.00216 0.00083 -0.00049 0.00034 2.72106 R40 1.84340 0.00185 0.00059 0.00628 0.00687 1.85027 R41 1.83320 0.00023 0.00007 0.00086 0.00093 1.83413 R42 2.52128 -0.00068 -0.00019 -0.00498 -0.00517 2.51610 R43 2.29441 -0.00402 -0.00009 -0.00595 -0.00604 2.28837 R44 1.85771 -0.00002 -0.00003 0.00076 0.00073 1.85843 R45 2.89981 -0.00378 0.00005 -0.00316 -0.00310 2.89671 R46 2.07990 -0.00100 -0.00023 -0.00595 -0.00617 2.07373 R47 2.69422 -0.00030 0.00003 -0.00087 -0.00082 2.69340 R48 2.87487 0.00078 -0.00041 0.00082 0.00040 2.87527 R49 2.93856 -0.00055 -0.00024 -0.00243 -0.00266 2.93590 R50 2.06956 -0.00137 -0.00011 -0.00652 -0.00663 2.06293 R51 2.68020 0.00041 0.00024 0.00133 0.00162 2.68182 R52 2.67174 -0.00234 -0.00060 -0.00833 -0.00893 2.66280 R53 2.92222 -0.00028 -0.00027 -0.00353 -0.00384 2.91838 R54 2.07889 -0.00125 -0.00025 -0.00657 -0.00681 2.07208 R55 2.68169 -0.00031 -0.00007 -0.00090 -0.00097 2.68072 R56 2.97120 0.00082 0.00059 0.00333 0.00387 2.97507 R57 2.06960 -0.00146 -0.00014 -0.00739 -0.00753 2.06207 R58 2.68895 0.00145 -0.00007 0.00394 0.00387 2.69281 R59 2.05738 -0.00030 -0.00021 -0.00420 -0.00441 2.05297 R60 2.70850 -0.00017 -0.00013 -0.00128 -0.00141 2.70709 R61 1.84177 -0.00060 0.00009 -0.00056 -0.00047 1.84131 R62 1.84195 0.00089 0.00039 0.00357 0.00397 1.84591 R63 2.52647 -0.00081 -0.00047 -0.00635 -0.00682 2.51965 R64 2.29904 -0.00089 0.00003 -0.00338 -0.00336 2.29568 R65 2.72840 0.00006 0.00012 0.00195 0.00207 2.73047 R66 2.06069 -0.00079 -0.00032 -0.00532 -0.00564 2.05506 R67 2.06625 -0.00061 -0.00024 -0.00417 -0.00441 2.06184 R68 2.06549 -0.00060 -0.00024 -0.00415 -0.00439 2.06111 R69 2.94576 -0.00164 0.00004 -0.00430 -0.00422 2.94154 R70 2.07418 -0.00134 -0.00009 -0.00669 -0.00677 2.06741 R71 2.66754 0.00061 -0.00041 -0.00002 -0.00043 2.66711 R72 2.90570 0.00050 0.00007 0.00348 0.00355 2.90925 R73 2.95451 -0.00065 -0.00036 -0.00201 -0.00241 2.95210 R74 2.07152 -0.00107 -0.00005 -0.00530 -0.00536 2.06616 R75 2.70348 -0.00034 -0.00007 -0.00039 -0.00050 2.70298 R76 2.63019 -0.00077 -0.00023 -0.00319 -0.00341 2.62678 R77 2.90097 -0.00003 0.00040 0.00020 0.00060 2.90158 R78 2.08074 -0.00082 -0.00012 -0.00437 -0.00449 2.07625 R79 2.68560 0.00069 -0.00002 0.00164 0.00163 2.68723 R80 2.90770 -0.00005 0.00024 -0.00082 -0.00055 2.90714 R81 2.07469 -0.00128 -0.00025 -0.00694 -0.00719 2.06750 R82 2.67100 0.00002 -0.00038 -0.00073 -0.00111 2.66989 R83 2.07401 -0.00112 -0.00023 -0.00605 -0.00627 2.06773 R84 1.84010 0.00070 0.00002 0.00172 0.00173 1.84183 R85 1.83575 -0.00005 0.00006 0.00043 0.00048 1.83623 R86 1.84209 0.00044 0.00023 0.00193 0.00216 1.84425 R87 2.52783 -0.00113 -0.00023 -0.00485 -0.00508 2.52275 R88 2.30263 -0.00359 0.00007 -0.00495 -0.00489 2.29774 R89 2.72445 -0.00029 0.00013 0.00077 0.00090 2.72535 R90 2.06522 -0.00052 -0.00026 -0.00394 -0.00420 2.06102 R91 2.06796 -0.00052 -0.00024 -0.00394 -0.00418 2.06377 R92 2.06083 -0.00074 -0.00029 -0.00501 -0.00531 2.05552 A1 2.17082 -0.00092 0.00066 -0.00107 -0.00054 2.17028 A2 2.10612 0.00006 0.00068 0.00195 0.00268 2.10880 A3 2.00616 0.00085 -0.00128 -0.00098 -0.00221 2.00395 A4 1.94832 0.00021 -0.00002 0.00287 0.00288 1.95119 A5 1.97502 0.00030 -0.00036 -0.00044 -0.00091 1.97412 A6 1.83997 0.00014 -0.00026 -0.00107 -0.00129 1.83868 A7 1.83359 -0.00028 0.00035 -0.00047 -0.00008 1.83352 A8 1.93826 -0.00016 0.00000 -0.00208 -0.00210 1.93616 A9 1.93107 -0.00022 0.00030 0.00118 0.00149 1.93256 A10 1.91990 -0.00031 0.00065 0.00087 0.00140 1.92130 A11 1.88156 0.00010 -0.00050 -0.00101 -0.00149 1.88007 A12 1.91898 0.00017 -0.00002 0.00049 0.00051 1.91949 A13 1.89773 -0.00011 -0.00022 -0.00362 -0.00383 1.89391 A14 1.98927 0.00023 -0.00042 0.00080 0.00043 1.98970 A15 1.85225 -0.00008 0.00048 0.00234 0.00280 1.85505 A16 1.90510 0.00019 0.00028 0.00258 0.00273 1.90783 A17 1.89342 -0.00029 0.00040 -0.00284 -0.00243 1.89099 A18 1.97026 -0.00009 -0.00033 -0.00055 -0.00082 1.96944 A19 1.90918 -0.00002 0.00033 0.00165 0.00201 1.91119 A20 1.96082 0.00010 -0.00045 -0.00048 -0.00088 1.95994 A21 1.82186 0.00008 -0.00019 -0.00055 -0.00077 1.82109 A22 2.14013 0.00022 0.00008 0.00222 0.00218 2.14231 A23 2.07438 -0.00035 -0.00014 -0.00402 -0.00410 2.07027 A24 2.06864 0.00012 0.00006 0.00179 0.00191 2.07055 A25 2.03830 0.00060 -0.00104 -0.00308 -0.00431 2.03398 A26 2.05150 0.00006 0.00064 0.00341 0.00405 2.05555 A27 1.86385 -0.00024 -0.00033 -0.00302 -0.00335 1.86049 A28 1.88379 -0.00020 0.00003 -0.00123 -0.00120 1.88259 A29 2.09680 0.00158 -0.00319 -0.00846 -0.01183 2.08497 A30 2.10066 0.00060 0.00110 0.00480 0.00572 2.10638 A31 2.08572 -0.00217 0.00221 0.00365 0.00569 2.09141 A32 2.16587 0.00051 -0.00359 -0.01062 -0.01420 2.15166 A33 1.83270 -0.00069 0.00068 -0.00112 -0.00044 1.83226 A34 1.94454 0.00042 -0.00032 0.00132 0.00100 1.94554 A35 1.94233 -0.00023 -0.00029 -0.00189 -0.00218 1.94015 A36 1.90832 0.00014 0.00012 0.00065 0.00077 1.90909 A37 1.92030 0.00032 0.00002 0.00141 0.00143 1.92174 A38 1.91406 0.00002 -0.00018 -0.00032 -0.00050 1.91356 A39 1.88940 -0.00061 -0.00002 -0.00269 -0.00270 1.88669 A40 1.93103 -0.00039 -0.00074 -0.00558 -0.00658 1.92445 A41 1.98009 0.00308 -0.00033 0.00549 0.00526 1.98535 A42 1.92369 0.00044 0.00110 -0.00075 0.00030 1.92399 A43 1.86851 -0.00031 -0.00003 0.00073 0.00066 1.86918 A44 1.87014 -0.00221 0.00011 0.00295 0.00328 1.87342 A45 1.88802 0.00032 -0.00141 0.01047 0.00916 1.89717 A46 1.95693 0.00144 0.00062 -0.00036 -0.00012 1.95681 A47 2.00556 0.00203 0.00340 -0.01122 -0.00776 1.99779 A48 1.90189 -0.00003 -0.00031 -0.00093 -0.00123 1.90066 A49 1.80727 0.00091 -0.00165 0.00861 0.00694 1.81421 A50 1.89625 -0.00471 -0.00095 -0.00531 -0.00612 1.89014 A51 1.92983 -0.00068 -0.00085 -0.00400 -0.00520 1.92463 A52 1.87559 0.00039 0.00050 0.00459 0.00516 1.88075 A53 1.94599 -0.00011 0.00330 0.00225 0.00564 1.95163 A54 1.86224 0.00034 -0.00135 -0.00417 -0.00535 1.85689 A55 1.91064 0.00002 -0.00112 -0.00220 -0.00325 1.90739 A56 1.93763 0.00005 -0.00065 0.00333 0.00255 1.94018 A57 1.96316 -0.00075 0.00052 -0.00124 -0.00131 1.96185 A58 1.85284 -0.00029 0.00051 -0.00405 -0.00338 1.84947 A59 1.86343 0.00081 -0.00014 0.00415 0.00420 1.86763 A60 1.87693 0.00026 0.00047 0.00068 0.00129 1.87822 A61 1.96866 -0.00021 -0.00070 -0.00309 -0.00362 1.96504 A62 1.93611 0.00016 -0.00060 0.00355 0.00284 1.93895 A63 1.91648 0.00003 0.00032 -0.00023 0.00023 1.91672 A64 1.89422 -0.00050 -0.00084 -0.00492 -0.00574 1.88847 A65 1.91220 0.00003 0.00025 0.00043 0.00060 1.91280 A66 1.89709 0.00009 0.00024 0.00014 -0.00002 1.89707 A67 1.91406 0.00003 -0.00009 0.00162 0.00161 1.91567 A68 1.92963 0.00033 0.00013 0.00289 0.00322 1.93285 A69 2.05481 -0.00002 -0.00006 0.00021 -0.00058 2.05422 A70 2.09509 -0.01279 0.00172 -0.02810 -0.02638 2.06871 A71 1.85214 -0.00184 -0.00260 -0.01163 -0.01423 1.83792 A72 1.90126 -0.00104 -0.00001 -0.00609 -0.00610 1.89516 A73 2.02907 -0.00150 -0.00011 0.00025 -0.00003 2.02904 A74 2.11322 0.00131 -0.00043 -0.00258 -0.00320 2.11003 A75 2.13947 0.00021 0.00035 0.00424 0.00441 2.14389 A76 1.94801 -0.00106 -0.00063 -0.00096 -0.00158 1.94643 A77 1.90126 0.00033 -0.00019 -0.00383 -0.00404 1.89722 A78 1.88160 0.00072 0.00010 0.00067 0.00074 1.88234 A79 1.96305 -0.00401 -0.00030 -0.00391 -0.00420 1.95884 A80 1.92293 -0.00035 0.00013 0.00241 0.00253 1.92546 A81 1.86441 0.00090 0.00072 -0.00201 -0.00132 1.86309 A82 1.93068 0.00239 -0.00044 0.00662 0.00621 1.93689 A83 1.93767 0.00014 0.00029 0.00035 0.00066 1.93833 A84 1.97573 -0.00032 -0.00063 -0.00384 -0.00454 1.97118 A85 1.88136 -0.00135 -0.00040 -0.00588 -0.00627 1.87509 A86 1.82960 0.00022 0.00039 0.00562 0.00601 1.83562 A87 1.92328 0.00019 0.00087 0.00121 0.00206 1.92534 A88 1.91631 0.00121 -0.00046 0.00301 0.00254 1.91885 A89 1.98869 0.00072 -0.00058 -0.00286 -0.00357 1.98512 A90 1.87983 -0.00020 0.00031 -0.00099 -0.00063 1.87920 A91 1.94963 -0.00097 -0.00034 -0.00457 -0.00487 1.94476 A92 1.86783 -0.00032 0.00039 0.00039 0.00082 1.86865 A93 1.85069 0.00026 0.00009 0.00222 0.00233 1.85302 A94 1.92567 0.00056 0.00016 0.00639 0.00652 1.93219 A95 1.99264 -0.00152 0.00008 -0.00581 -0.00592 1.98672 A96 1.83073 0.00029 -0.00008 0.00042 0.00039 1.83112 A97 1.93846 0.00004 -0.00032 -0.00025 -0.00053 1.93793 A98 1.90279 0.00003 0.00008 -0.00035 -0.00022 1.90257 A99 1.93190 0.00133 -0.00029 -0.00031 -0.00056 1.93134 A100 1.85953 -0.00016 0.00060 0.00732 0.00788 1.86741 A101 1.85371 -0.00164 -0.00089 0.00451 0.00366 1.85737 A102 1.92075 0.00248 0.00170 0.00451 0.00622 1.92697 A103 1.92036 -0.00060 -0.00023 -0.00538 -0.00565 1.91471 A104 1.90003 0.00067 -0.00061 0.00094 0.00019 1.90021 A105 1.93086 -0.00106 -0.00063 -0.00572 -0.00632 1.92454 A106 1.93632 0.00011 0.00061 0.00135 0.00201 1.93833 A107 1.97936 -0.00086 0.00004 -0.00226 -0.00227 1.97709 A108 2.05646 0.00133 -0.00020 0.00183 0.00163 2.05809 A109 1.85518 -0.00079 -0.00001 -0.00607 -0.00608 1.84910 A110 1.84864 -0.00052 -0.00113 -0.00858 -0.00971 1.83893 A111 1.97734 0.00045 -0.00019 0.00114 0.00088 1.97822 A112 2.14287 -0.00208 -0.00066 -0.00933 -0.01006 2.13281 A113 2.16124 0.00169 0.00049 0.00854 0.00896 2.17020 A114 2.02110 -0.00067 0.00018 -0.00248 -0.00230 2.01880 A115 1.83367 0.00042 -0.00012 0.00330 0.00318 1.83685 A116 1.92425 0.00008 -0.00006 0.00019 0.00013 1.92438 A117 1.92419 -0.00016 -0.00006 -0.00105 -0.00110 1.92308 A118 1.93831 -0.00012 0.00007 -0.00056 -0.00049 1.93782 A119 1.93464 -0.00008 0.00006 -0.00064 -0.00058 1.93406 A120 1.90801 -0.00012 0.00010 -0.00111 -0.00102 1.90699 A121 1.88622 -0.00035 0.00010 -0.00427 -0.00413 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0.00032 0.00107 0.00146 -2.79912 D193 1.47202 -0.00061 0.00078 -0.00411 -0.00328 1.46874 D194 2.18560 0.00065 0.01518 0.07818 0.09332 2.27891 D195 -0.96300 0.00068 0.01351 0.06681 0.08029 -0.88271 D196 -2.06014 0.00001 0.01558 0.07409 0.08967 -1.97047 D197 1.07445 0.00005 0.01392 0.06271 0.07664 1.15109 D198 -0.05441 0.00057 0.01535 0.08083 0.09621 0.04180 D199 3.08017 0.00061 0.01369 0.06946 0.08319 -3.11982 D200 1.76910 -0.00041 -0.00717 -0.03271 -0.03990 1.72920 D201 -0.31678 -0.00017 -0.00740 -0.03253 -0.03994 -0.35671 D202 -2.43131 -0.00034 -0.00705 -0.03550 -0.04258 -2.47389 D203 -0.36547 -0.00013 -0.00676 -0.02747 -0.03420 -0.39967 D204 -2.45134 0.00010 -0.00699 -0.02729 -0.03424 -2.48558 D205 1.71731 -0.00007 -0.00664 -0.03026 -0.03688 1.68043 D206 -2.44779 -0.00034 -0.00658 -0.02887 -0.03545 -2.48324 D207 1.74952 -0.00011 -0.00681 -0.02869 -0.03548 1.71404 D208 -0.36502 -0.00028 -0.00646 -0.03166 -0.03812 -0.40314 D209 1.13988 -0.00004 0.00499 0.02395 0.02889 1.16877 D210 -1.00516 -0.00001 0.00557 0.02753 0.03310 -0.97206 D211 -3.01780 -0.00034 0.00466 0.02075 0.02537 -2.99243 D212 1.08322 -0.00027 -0.00565 -0.03061 -0.03634 1.04689 D213 -3.08531 -0.00025 -0.00532 -0.02832 -0.03366 -3.11897 D214 -1.03065 -0.00028 -0.00448 -0.02543 -0.02981 -1.06046 D215 -0.65705 0.00029 0.00440 0.01504 0.01946 -0.63759 D216 1.38953 0.00003 0.00371 0.00725 0.01096 1.40049 D217 -2.85795 0.00009 0.00294 0.00491 0.00786 -2.85009 D218 1.42305 0.00024 0.00486 0.01757 0.02243 1.44548 D219 -2.81355 -0.00003 0.00417 0.00978 0.01393 -2.79962 D220 -0.77785 0.00003 0.00341 0.00744 0.01084 -0.76701 D221 -2.78033 0.00044 0.00450 0.01971 0.02424 -2.75609 D222 -0.73374 0.00017 0.00381 0.01192 0.01574 -0.71800 D223 1.30196 0.00023 0.00304 0.00959 0.01264 1.31460 D224 1.04877 0.00036 0.00593 0.04803 0.05403 1.10280 D225 -3.10857 0.00067 0.00570 0.04384 0.04946 -3.05911 D226 -1.04512 0.00043 0.00571 0.04411 0.04983 -0.99529 D227 -1.05801 0.00067 0.00070 0.01260 0.01329 -1.04472 D228 1.03065 -0.00024 0.00047 0.00519 0.00561 1.03626 D229 3.12419 -0.00009 0.00025 0.00676 0.00699 3.13117 D230 -3.09970 0.00101 0.00090 0.02172 0.02264 -3.07707 D231 -1.01105 0.00009 0.00067 0.01431 0.01496 -0.99610 D232 1.08249 0.00024 0.00045 0.01588 0.01634 1.09882 D233 1.15734 0.00108 0.00145 0.02252 0.02398 1.18132 D234 -3.03719 0.00016 0.00122 0.01511 0.01630 -3.02089 D235 -0.94365 0.00031 0.00100 0.01668 0.01768 -0.92597 D236 0.83435 0.00058 0.01166 0.07317 0.08482 0.91917 D237 -1.35798 0.00083 0.01076 0.06703 0.07781 -1.28018 D238 2.88195 0.00074 0.01135 0.06875 0.08010 2.96205 D239 3.13967 -0.00022 -0.00248 -0.01992 -0.02243 3.11724 D240 0.00520 -0.00025 -0.00079 -0.00834 -0.00911 -0.00391 D241 -0.97062 0.00019 0.00208 0.01123 0.01330 -0.95732 D242 1.14191 -0.00008 0.00193 0.00831 0.01024 1.15215 D243 -3.06098 0.00006 0.00200 0.00961 0.01161 -3.04937 Item Value Threshold Converged? Maximum Force 0.012785 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.596515 0.001800 NO RMS Displacement 0.145347 0.001200 NO Predicted change in Energy=-2.756033D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:04:08 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.224973 -0.106134 -0.657530 2 6 0 5.411673 0.283435 0.847622 3 6 0 5.492791 1.767647 0.471000 4 6 0 5.799929 1.916231 -1.031986 5 6 0 6.889974 0.946949 -1.416603 6 1 0 6.317323 2.211616 1.040198 7 1 0 4.888187 1.684096 -1.595160 8 1 0 7.417310 1.102435 -2.350058 9 1 0 5.279577 0.145100 1.918575 10 8 0 6.599709 -0.443886 0.522860 11 8 0 4.301749 -0.224675 0.131409 12 8 0 4.322412 2.434263 0.885544 13 1 0 3.573390 1.939578 0.510909 14 8 0 6.111092 3.250759 -1.401389 15 1 0 6.907796 3.517048 -0.913326 16 6 0 8.332796 -1.037207 -1.075031 17 8 0 9.113444 -1.602041 -0.133826 18 8 0 8.546931 -1.256084 -2.244646 19 6 0 9.136002 -1.168917 1.235080 20 1 0 10.084454 -1.531921 1.629749 21 1 0 9.105113 -0.078660 1.310416 22 1 0 8.307263 -1.598512 1.797338 23 6 0 2.432939 -1.152290 1.371517 24 6 0 1.275579 -0.870160 -0.752412 25 6 0 1.833728 -2.282376 -0.980682 26 6 0 3.346009 -2.318891 -0.660955 27 6 0 3.712685 -1.452126 0.591677 28 1 0 1.980220 -2.108656 1.664821 29 1 0 1.737675 -2.511266 -2.048114 30 1 0 3.578770 -3.364498 -0.421068 31 1 0 4.420195 -1.979588 1.232799 32 1 0 1.746429 -0.187281 -1.465967 33 8 0 1.525270 -0.403636 0.563081 34 8 0 -0.115383 -0.736726 -1.016959 35 8 0 1.163352 -3.249209 -0.186977 36 1 0 0.328582 -3.439660 -0.661913 37 8 0 4.024147 -1.902130 -1.825583 38 1 0 4.735391 -1.293830 -1.568431 39 6 0 2.667079 -0.350428 2.658754 40 8 0 1.777906 0.603167 2.928624 41 8 0 3.600766 -0.602831 3.387400 42 6 0 -2.053668 0.009025 0.148299 43 6 0 -3.749370 -0.893356 -1.249743 44 6 0 -3.349820 -2.237912 -0.581731 45 6 0 -1.824142 -2.436592 -0.448254 46 6 0 -1.050780 -1.140785 0.000463 47 1 0 -2.739292 -0.225830 0.972305 48 1 0 -3.725716 -3.049393 -1.216165 49 1 0 -1.706864 -3.203967 0.318622 50 1 0 -0.525211 -1.304515 0.937053 51 1 0 -3.854255 -1.008121 -2.330269 52 8 0 -2.772798 0.121781 -1.077088 53 8 0 -4.972077 -0.485858 -0.680109 54 8 0 -3.878042 -2.341595 0.730742 55 1 0 -4.845501 -2.274850 0.635970 56 8 0 -1.269546 -2.961780 -1.651232 57 1 0 -0.871397 -2.195953 -2.108567 58 6 0 -1.374454 1.323218 0.504132 59 8 0 -1.790492 2.350584 -0.236970 60 8 0 -0.586883 1.416516 1.424361 61 6 0 -1.199697 3.630584 0.079737 62 1 0 -1.642809 4.331859 -0.623468 63 1 0 -1.431144 3.909226 1.108933 64 1 0 -0.117212 3.587006 -0.046489 65 6 0 -7.349784 -0.098535 -0.822757 66 6 0 -6.765416 1.879171 0.380004 67 6 0 -5.716642 2.375893 -0.665828 68 6 0 -5.731549 1.498530 -1.925832 69 6 0 -5.982743 0.026368 -1.556645 70 1 0 -8.104700 -0.374008 -1.565124 71 1 0 -4.718344 2.322271 -0.210112 72 1 0 -6.574623 1.832775 -2.537799 73 1 0 -5.999752 -0.577183 -2.469173 74 1 0 -6.290956 1.270325 1.154370 75 8 0 -7.789913 1.124957 -0.273821 76 8 0 -7.375068 2.945037 1.031495 77 1 0 -7.809726 3.464693 0.330794 78 8 0 -6.000883 3.707170 -1.076981 79 1 0 -5.913873 4.263826 -0.285310 80 8 0 -4.581119 1.653371 -2.731229 81 1 0 -3.793351 1.522797 -2.170142 82 6 0 -7.317703 -1.256392 0.191355 83 8 0 -7.763225 -0.898226 1.397754 84 8 0 -6.944101 -2.376094 -0.100415 85 1 0 1.104763 0.680955 2.215894 86 6 0 -7.790273 -1.944096 2.390402 87 1 0 -8.364058 -2.797481 2.027075 88 1 0 -6.775116 -2.268325 2.629188 89 1 0 -8.263186 -1.499749 3.263371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1331780 0.0233472 0.0221719 Leave Link 202 at Thu Mar 27 11:04:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7813.4478968082 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:04:08 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 750 750 750 750 750 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:04:11 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:04:11 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000668 -0.003980 0.000824 Rot= 0.999999 -0.001545 0.000280 0.000043 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86080934062 Leave Link 401 at Thu Mar 27 11:04:17 2014, MaxMem= 1048576000 cpu: 43.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.89478294305 DIIS: error= 3.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89478294305 IErMin= 1 ErrMin= 3.05D-03 ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-02 BMatP= 3.56D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.342 Goal= None Shift= 0.000 GapD= 1.342 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.74D-04 MaxDP=2.22D-02 OVMax= 2.50D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.74D-04 CP: 9.99D-01 E= -2856.95854606443 Delta-E= -0.063763121374 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95854606443 IErMin= 2 ErrMin= 4.74D-04 ErrMax= 4.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-04 BMatP= 3.56D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: -0.370D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.368D-01 0.104D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.41D-05 MaxDP=5.06D-03 DE=-6.38D-02 OVMax= 7.04D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.19D-05 CP: 9.99D-01 1.05D+00 E= -2856.95806163008 Delta-E= 0.000484434349 Rises=F Damp=F DIIS: error= 9.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95854606443 IErMin= 2 ErrMin= 4.74D-04 ErrMax= 9.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 9.93D-04 IDIUse=3 WtCom= 2.42D-01 WtEn= 7.58D-01 Coeff-Com: -0.466D-01 0.646D+00 0.401D+00 Coeff-En: 0.000D+00 0.600D+00 0.400D+00 Coeff: -0.113D-01 0.611D+00 0.401D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=4.03D-03 DE= 4.84D-04 OVMax= 6.56D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.41D-05 CP: 9.99D-01 1.08D+00 4.25D-01 E= -2856.95962031962 Delta-E= -0.001558689541 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95962031962 IErMin= 4 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 9.93D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: -0.222D-01 0.254D+00 0.241D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D-01 0.253D+00 0.240D+00 0.528D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.46D-03 DE=-1.56D-03 OVMax= 2.32D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.69D-06 CP: 9.99D-01 1.08D+00 4.79D-01 6.23D-01 E= -2856.95970282602 Delta-E= -0.000082506403 Rises=F Damp=F DIIS: error= 9.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95970282602 IErMin= 5 ErrMin= 9.09D-05 ErrMax= 9.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 1.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-02 0.670D-01 0.946D-01 0.344D+00 0.502D+00 Coeff: -0.714D-02 0.670D-01 0.946D-01 0.344D+00 0.502D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=5.01D-04 DE=-8.25D-05 OVMax= 7.37D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95963717288 Delta-E= 0.000065653145 Rises=F Damp=F DIIS: error= 7.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95963717288 IErMin= 1 ErrMin= 7.45D-05 ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-06 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=5.01D-04 DE= 6.57D-05 OVMax= 3.83D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.95964243996 Delta-E= -0.000005267088 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95964243996 IErMin= 2 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D+00 0.697D+00 Coeff: 0.303D+00 0.697D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=3.75D-04 DE=-5.27D-06 OVMax= 5.46D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.40D-06 CP: 1.00D+00 9.96D-01 E= -2856.95964196769 Delta-E= 0.000000472279 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95964243996 IErMin= 2 ErrMin= 3.58D-05 ErrMax= 4.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-02 0.525D+00 0.466D+00 Coeff: 0.930D-02 0.525D+00 0.466D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.46D-04 DE= 4.72D-07 OVMax= 3.63D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.62D-07 CP: 1.00D+00 1.01D+00 4.95D-01 E= -2856.95964441292 Delta-E= -0.000002445233 Rises=F Damp=F DIIS: error= 8.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95964441292 IErMin= 4 ErrMin= 8.36D-06 ErrMax= 8.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-02 0.312D+00 0.298D+00 0.394D+00 Coeff: -0.454D-02 0.312D+00 0.298D+00 0.394D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=3.83D-05 DE=-2.45D-06 OVMax= 5.95D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.01D+00 4.99D-01 4.59D-01 E= -2856.95964451000 Delta-E= -0.000000097079 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95964451000 IErMin= 5 ErrMin= 8.04D-07 ErrMax= 8.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.141D+00 0.136D+00 0.212D+00 0.513D+00 Coeff: -0.281D-02 0.141D+00 0.136D+00 0.212D+00 0.513D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.86D-08 MaxDP=3.95D-06 DE=-9.71D-08 OVMax= 6.72D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.47D-08 CP: 1.00D+00 1.01D+00 4.99D-01 4.63D-01 6.76D-01 E= -2856.95964451229 Delta-E= -0.000000002288 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95964451229 IErMin= 6 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-03 0.399D-01 0.388D-01 0.663D-01 0.241D+00 0.615D+00 Coeff: -0.950D-03 0.399D-01 0.388D-01 0.663D-01 0.241D+00 0.615D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=1.51D-06 DE=-2.29D-09 OVMax= 4.18D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.01D+00 4.99D-01 4.67D-01 7.14D-01 CP: 8.56D-01 E= -2856.95964451250 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95964451250 IErMin= 7 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.134D-02 0.149D-02 0.559D-02 0.622D-01 0.362D+00 Coeff-Com: 0.568D+00 Coeff: -0.114D-03 0.134D-02 0.149D-02 0.559D-02 0.622D-01 0.362D+00 Coeff: 0.568D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.93D-09 MaxDP=8.49D-07 DE=-2.13D-10 OVMax= 2.72D-06 SCF Done: E(RB3LYP) = -2856.95964451 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0086 KE= 2.832613254583D+03 PE=-2.231814971605D+04 EE= 8.815128920144D+03 Leave Link 502 at Thu Mar 27 11:07:23 2014, MaxMem= 1048576000 cpu: 1483.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:07:24 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:07:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:08:20 2014, MaxMem= 1048576000 cpu: 443.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.95699351D+00 4.83215743D-01 9.13685472D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363244 -0.000650147 -0.000787402 2 6 0.001691178 0.000208429 -0.001454685 3 6 -0.000321871 -0.000236658 -0.000341374 4 6 0.001200007 -0.000632694 0.000689343 5 6 -0.001174232 0.000231943 0.000648889 6 1 0.000619252 0.000576874 0.000647694 7 1 -0.000878855 0.000005128 -0.000630493 8 1 0.000243023 0.000075821 -0.000685842 9 1 -0.000199791 -0.000348303 0.001606626 10 8 -0.002263289 0.001245655 0.000388151 11 8 -0.000698102 -0.000971977 -0.000593614 12 8 -0.000464885 0.000170020 -0.000479226 13 1 -0.000030304 0.000090997 0.000312512 14 8 0.000010648 0.000508764 0.000423686 15 1 0.000016658 -0.000218301 -0.000309970 16 6 0.000393142 0.003732448 -0.000068858 17 8 0.000025804 -0.002438573 0.000250943 18 8 0.000330847 -0.001364203 -0.000743783 19 6 0.000751397 0.000084957 0.000487660 20 1 0.001265060 -0.000317073 0.000232963 21 1 0.000004039 0.000313323 0.000136175 22 1 -0.000158009 -0.000411200 0.000356066 23 6 -0.000092155 -0.000025107 0.001551375 24 6 0.001303288 -0.000637016 0.002257649 25 6 0.000873742 0.001384647 0.000597295 26 6 -0.000593939 0.001379364 0.000448812 27 6 -0.000335061 0.000336929 0.000075285 28 1 0.000134410 -0.000837237 -0.000176318 29 1 0.000021691 -0.000594896 -0.000840298 30 1 0.000308483 -0.000888353 -0.000602477 31 1 0.000789882 -0.000585420 0.000561607 32 1 0.000148588 0.000623805 -0.000600958 33 8 0.001604017 0.001274183 -0.001514638 34 8 -0.002707280 -0.001644093 -0.000333742 35 8 -0.001842077 0.000559127 -0.001576745 36 1 0.000751263 -0.002823500 -0.000601765 37 8 0.000917899 -0.001711182 -0.001296440 38 1 -0.000787730 0.001072607 0.000878441 39 6 0.000030044 0.001791765 -0.003088397 40 8 -0.000389102 -0.000417381 0.000620702 41 8 0.000722786 -0.000862108 0.001816262 42 6 0.000491930 -0.000363464 -0.001493622 43 6 0.000267407 -0.000756620 0.002136085 44 6 0.000865995 0.000563899 0.000859714 45 6 -0.002034770 0.001730618 -0.000259063 46 6 -0.000976256 0.001083001 -0.000459714 47 1 -0.000354642 -0.000124674 0.000766331 48 1 -0.000447040 -0.000912266 -0.000382836 49 1 0.000414044 -0.000987409 0.001144766 50 1 -0.000420267 -0.000324877 0.000928000 51 1 0.000203329 0.000267372 -0.001065553 52 8 -0.000136682 0.000622919 -0.001381381 53 8 0.000517192 0.001179084 -0.000743930 54 8 0.000504360 -0.000110316 -0.000236079 55 1 0.000104066 -0.000302032 -0.000095326 56 8 0.001938622 0.000788924 0.000829571 57 1 -0.000093299 -0.000047410 -0.000726065 58 6 -0.002774229 -0.001051089 0.000379817 59 8 0.000880143 0.000887185 -0.000354239 60 8 0.002124773 0.001014707 0.000863226 61 6 -0.000238013 -0.000721083 0.000120069 62 1 -0.000533909 0.000686887 -0.000809852 63 1 -0.000218726 0.000184474 0.000867628 64 1 0.000945012 -0.000110216 -0.000171744 65 6 0.001762043 0.000155040 0.000763519 66 6 -0.000049871 0.001614761 -0.000794025 67 6 0.000453793 -0.000997326 0.000157363 68 6 0.001257738 -0.000496695 0.000147817 69 6 -0.001310577 0.000036389 0.001192214 70 1 -0.001206382 0.000071029 -0.000593517 71 1 0.000408809 0.000146302 0.000475846 72 1 -0.000799233 0.000357525 -0.000680506 73 1 0.000294847 -0.000497379 -0.000875111 74 1 0.000318467 -0.000786071 0.000700258 75 8 -0.001010497 0.000254021 0.000055155 76 8 -0.000169199 -0.000622424 -0.000224739 77 1 0.000183184 0.000133478 -0.000019728 78 8 -0.001724159 0.000464157 0.000523948 79 1 0.001088968 0.000072551 -0.000747460 80 8 0.000825886 -0.000131178 0.000469286 81 1 -0.000508105 -0.000019072 0.000345778 82 6 -0.001107514 0.001292456 -0.001427793 83 8 -0.000120745 -0.000467452 0.000764907 84 8 0.000371808 -0.001552543 0.000567489 85 1 -0.000757974 0.000542164 0.000162567 86 6 0.000037021 0.000596259 -0.000610579 87 1 -0.000533575 -0.000732692 -0.000382267 88 1 0.000900507 -0.000221364 0.000167503 89 1 -0.000491503 0.000539084 0.000885165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003732448 RMS 0.000923013 Leave Link 716 at Thu Mar 27 11:08:20 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005514939 RMS 0.000840675 Search for a local minimum. Step number 11 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84067D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.68D-03 DEPred=-2.76D-03 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 3.5676D-01 1.8679D+00 Trust test= 6.10D-01 RLast= 6.23D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00309 0.00338 0.00436 0.00469 Eigenvalues --- 0.00492 0.00565 0.00585 0.00645 0.00699 Eigenvalues --- 0.00873 0.00980 0.00998 0.01023 0.01059 Eigenvalues --- 0.01137 0.01227 0.01272 0.01278 0.01306 Eigenvalues --- 0.01346 0.01378 0.01408 0.01427 0.01454 Eigenvalues --- 0.01465 0.01476 0.01481 0.01508 0.01516 Eigenvalues --- 0.01545 0.01554 0.01584 0.01612 0.01697 Eigenvalues --- 0.01711 0.01872 0.02186 0.02195 0.02215 Eigenvalues --- 0.02266 0.02336 0.02742 0.02937 0.03054 Eigenvalues --- 0.03074 0.03465 0.03547 0.03644 0.03853 Eigenvalues --- 0.04038 0.04327 0.04369 0.04484 0.04505 Eigenvalues --- 0.04599 0.04707 0.04744 0.04851 0.04855 Eigenvalues --- 0.04946 0.04972 0.05038 0.05130 0.05136 Eigenvalues --- 0.05174 0.05229 0.05283 0.05458 0.05514 Eigenvalues --- 0.05615 0.05733 0.05872 0.05985 0.06227 Eigenvalues --- 0.06292 0.06361 0.06460 0.06506 0.06730 Eigenvalues --- 0.06762 0.06831 0.06923 0.07028 0.07087 Eigenvalues --- 0.07113 0.07233 0.07357 0.07579 0.07713 Eigenvalues --- 0.07886 0.08238 0.08407 0.09168 0.09297 Eigenvalues --- 0.09431 0.09635 0.10078 0.10225 0.10258 Eigenvalues --- 0.10284 0.10692 0.10706 0.10724 0.11082 Eigenvalues --- 0.11339 0.11888 0.12476 0.12598 0.13375 Eigenvalues --- 0.13558 0.15418 0.15815 0.15847 0.15897 Eigenvalues --- 0.15923 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16028 0.16062 0.16255 0.16338 0.16494 Eigenvalues --- 0.17051 0.17186 0.17744 0.17887 0.18106 Eigenvalues --- 0.18584 0.19089 0.19159 0.19287 0.19586 Eigenvalues --- 0.19849 0.20185 0.20314 0.20480 0.20953 Eigenvalues --- 0.21460 0.21583 0.23532 0.23790 0.24657 Eigenvalues --- 0.24927 0.24939 0.24992 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25009 0.25014 0.25482 Eigenvalues --- 0.25609 0.25821 0.26114 0.26551 0.26895 Eigenvalues --- 0.27024 0.27234 0.27488 0.27689 0.27734 Eigenvalues --- 0.27924 0.28166 0.28262 0.28394 0.28468 Eigenvalues --- 0.30203 0.30348 0.30421 0.30450 0.30491 Eigenvalues --- 0.30552 0.30598 0.30663 0.30718 0.30767 Eigenvalues --- 0.30793 0.30843 0.30915 0.30999 0.31026 Eigenvalues --- 0.31065 0.31076 0.31098 0.31251 0.31430 Eigenvalues --- 0.31556 0.31658 0.31774 0.31799 0.31818 Eigenvalues --- 0.31890 0.31942 0.31952 0.31956 0.32182 Eigenvalues --- 0.32423 0.33492 0.33842 0.36629 0.38718 Eigenvalues --- 0.38818 0.39474 0.40459 0.40685 0.40791 Eigenvalues --- 0.40841 0.40964 0.41036 0.41637 0.41673 Eigenvalues --- 0.41760 0.41883 0.42606 0.42731 0.42843 Eigenvalues --- 0.43024 0.43191 0.43446 0.43486 0.43830 Eigenvalues --- 0.44292 0.44695 0.45812 0.46104 0.47697 Eigenvalues --- 0.50671 0.51603 0.52395 0.52781 0.53330 Eigenvalues --- 0.53391 0.53448 0.53647 0.53731 0.53805 Eigenvalues --- 0.53880 0.53979 0.54145 0.54260 0.55079 Eigenvalues --- 0.60750 0.65908 0.88202 0.89224 0.90145 Eigenvalues --- 0.90537 RFO step: Lambda=-2.30622273D-03 EMin= 2.74674698D-03 Quartic linear search produced a step of -0.16660. Iteration 1 RMS(Cart)= 0.11936446 RMS(Int)= 0.00144400 Iteration 2 RMS(Cart)= 0.00459173 RMS(Int)= 0.00007245 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00007242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007242 ITry= 1 IFail=0 DXMaxC= 5.54D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53350 0.00050 -0.00004 0.00093 0.00090 2.53440 R2 2.60368 0.00086 0.00020 0.00104 0.00124 2.60492 R3 2.84620 0.00199 -0.00008 0.00323 0.00315 2.84935 R4 2.89770 0.00017 0.00010 0.00047 0.00057 2.89827 R5 2.05583 0.00165 0.00154 0.00069 0.00223 2.05806 R6 2.70296 -0.00079 0.00057 -0.00391 -0.00334 2.69963 R7 2.67453 0.00111 0.00005 0.00230 0.00235 2.67688 R8 2.91249 -0.00035 -0.00012 -0.00013 -0.00026 2.91223 R9 2.07091 0.00104 0.00098 0.00059 0.00157 2.07248 R10 2.66311 0.00049 -0.00013 0.00108 0.00095 2.66407 R11 2.85069 -0.00028 -0.00050 0.00063 0.00012 2.85081 R12 2.07210 0.00105 0.00129 -0.00018 0.00111 2.07321 R13 2.68198 0.00025 -0.00035 0.00131 0.00096 2.68294 R14 2.04719 0.00072 0.00056 0.00058 0.00114 2.04833 R15 2.71587 -0.00028 -0.00011 -0.00025 -0.00036 2.71551 R16 1.83809 -0.00014 -0.00013 0.00006 -0.00006 1.83803 R17 1.83591 -0.00020 -0.00014 -0.00010 -0.00024 1.83567 R18 2.54540 0.00327 0.00128 0.00106 0.00234 2.54773 R19 2.28474 0.00103 0.00100 -0.00136 -0.00036 2.28438 R20 2.71359 0.00108 0.00029 0.00080 0.00109 2.71468 R21 2.05893 0.00129 0.00090 0.00140 0.00230 2.06124 R22 2.06602 0.00032 0.00066 -0.00049 0.00017 2.06620 R23 2.05928 0.00046 0.00075 -0.00017 0.00058 2.05985 R24 2.88813 -0.00005 0.00003 -0.00085 -0.00083 2.88730 R25 2.07493 0.00063 0.00108 -0.00051 0.00058 2.07551 R26 2.69769 0.00039 0.00022 -0.00116 -0.00091 2.69678 R27 2.89984 0.00008 -0.00065 0.00154 0.00090 2.90074 R28 2.90182 0.00181 0.00027 0.00297 0.00319 2.90501 R29 2.06766 0.00085 0.00145 -0.00109 0.00036 2.06802 R30 2.67949 -0.00017 0.00110 -0.00423 -0.00315 2.67634 R31 2.68751 0.00258 -0.00053 0.00725 0.00671 2.69422 R32 2.92178 0.00055 0.00047 0.00104 0.00154 2.92333 R33 2.07098 0.00094 0.00064 0.00185 0.00249 2.07347 R34 2.68191 0.00084 0.00086 -0.00216 -0.00129 2.68061 R35 2.96080 0.00081 -0.00048 0.00380 0.00335 2.96415 R36 2.07441 0.00078 0.00120 -0.00093 0.00027 2.07468 R37 2.66573 0.00022 0.00002 0.00072 0.00074 2.66647 R38 2.06130 0.00112 0.00114 0.00038 0.00152 2.06282 R39 2.72106 0.00055 -0.00006 0.00011 0.00006 2.72112 R40 1.85027 0.00020 -0.00114 0.00481 0.00366 1.85393 R41 1.83413 0.00033 -0.00016 0.00090 0.00074 1.83487 R42 2.51610 0.00101 0.00086 0.00007 0.00093 2.51704 R43 2.28837 0.00183 0.00101 -0.00062 0.00039 2.28875 R44 1.85843 0.00044 -0.00012 0.00076 0.00064 1.85908 R45 2.89671 -0.00018 0.00052 -0.00309 -0.00259 2.89413 R46 2.07373 0.00082 0.00103 -0.00005 0.00098 2.07471 R47 2.69340 0.00011 0.00014 -0.00009 0.00006 2.69346 R48 2.87527 0.00106 -0.00007 0.00217 0.00211 2.87738 R49 2.93590 0.00074 0.00044 0.00017 0.00061 2.93652 R50 2.06293 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D213 -3.11897 0.00004 0.00561 -0.02009 -0.01448 -3.13345 D214 -1.06046 -0.00021 0.00497 -0.02098 -0.01602 -1.07648 D215 -0.63759 -0.00052 -0.00324 0.01400 0.01077 -0.62682 D216 1.40049 -0.00027 -0.00183 0.01623 0.01442 1.41491 D217 -2.85009 -0.00003 -0.00131 0.01987 0.01857 -2.83152 D218 1.44548 -0.00023 -0.00374 0.01767 0.01394 1.45942 D219 -2.79962 0.00002 -0.00232 0.01990 0.01758 -2.78204 D220 -0.76701 0.00026 -0.00181 0.02354 0.02173 -0.74528 D221 -2.75609 -0.00019 -0.00404 0.01757 0.01354 -2.74255 D222 -0.71800 0.00006 -0.00262 0.01980 0.01718 -0.70082 D223 1.31460 0.00030 -0.00211 0.02344 0.02134 1.33593 D224 1.10280 0.00091 -0.00900 0.06286 0.05385 1.15664 D225 -3.05911 0.00059 -0.00824 0.06221 0.05398 -3.00514 D226 -0.99529 0.00065 -0.00830 0.06057 0.05227 -0.94302 D227 -1.04472 -0.00139 -0.00221 -0.01878 -0.02096 -1.06567 D228 1.03626 0.00023 -0.00093 -0.00791 -0.00884 1.02741 D229 3.13117 0.00025 -0.00116 -0.00449 -0.00567 3.12551 D230 -3.07707 -0.00137 -0.00377 -0.02074 -0.02448 -3.10155 D231 -0.99610 0.00025 -0.00249 -0.00988 -0.01237 -1.00847 D232 1.09882 0.00027 -0.00272 -0.00645 -0.00919 1.08963 D233 1.18132 -0.00179 -0.00400 -0.02542 -0.02938 1.15194 D234 -3.02089 -0.00017 -0.00272 -0.01455 -0.01727 -3.03816 D235 -0.92597 -0.00015 -0.00295 -0.01113 -0.01409 -0.94006 D236 0.91917 -0.00003 -0.01413 0.04266 0.02853 0.94770 D237 -1.28018 0.00012 -0.01296 0.04788 0.03492 -1.24526 D238 2.96205 -0.00017 -0.01334 0.04466 0.03132 2.99337 D239 3.11724 0.00001 0.00374 -0.01302 -0.00927 3.10797 D240 -0.00391 -0.00005 0.00152 -0.00623 -0.00473 -0.00863 D241 -0.95732 -0.00001 -0.00222 0.00685 0.00463 -0.95268 D242 1.15215 0.00001 -0.00171 0.00540 0.00370 1.15585 D243 -3.04937 -0.00002 -0.00193 0.00596 0.00403 -3.04535 Item Value Threshold Converged? Maximum Force 0.005515 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.553627 0.001800 NO RMS Displacement 0.119909 0.001200 NO Predicted change in Energy=-1.437484D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:08:20 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.242264 -0.052204 -0.575393 2 6 0 5.394525 0.272728 0.900821 3 6 0 5.485027 1.774702 0.603967 4 6 0 5.839026 1.999837 -0.878919 5 6 0 6.925756 1.037641 -1.290049 6 1 0 6.291094 2.189542 1.221160 7 1 0 4.939010 1.815157 -1.478489 8 1 0 7.468352 1.230045 -2.208456 9 1 0 5.228228 0.077963 1.959360 10 8 0 6.591134 -0.437260 0.576962 11 8 0 4.308657 -0.200182 0.123748 12 8 0 4.300853 2.420930 1.013300 13 1 0 3.562689 1.932772 0.609755 14 8 0 6.178575 3.348614 -1.163864 15 1 0 6.973788 3.569351 -0.651501 16 6 0 8.345071 -0.977179 -1.024541 17 8 0 9.085078 -1.638260 -0.111847 18 8 0 8.558598 -1.157251 -2.200671 19 6 0 9.144069 -1.277673 1.277455 20 1 0 10.083793 -1.699625 1.636105 21 1 0 9.159311 -0.192535 1.410628 22 1 0 8.306267 -1.703329 1.829782 23 6 0 2.402666 -1.172951 1.263640 24 6 0 1.265683 -0.839926 -0.864359 25 6 0 1.861508 -2.228676 -1.146398 26 6 0 3.369406 -2.244141 -0.801319 27 6 0 3.701796 -1.445108 0.506904 28 1 0 1.943394 -2.140902 1.505356 29 1 0 1.797646 -2.409308 -2.226774 30 1 0 3.625197 -3.296900 -0.623557 31 1 0 4.390373 -2.006871 1.140832 32 1 0 1.708748 -0.124832 -1.564314 33 8 0 1.518114 -0.396389 0.456754 34 8 0 -0.136142 -0.737382 -1.103214 35 8 0 1.204779 -3.258121 -0.424495 36 1 0 0.377251 -3.442747 -0.918038 37 8 0 4.058331 -1.743494 -1.926378 38 1 0 4.709319 -1.094012 -1.614648 39 6 0 2.595461 -0.417979 2.586170 40 8 0 1.707283 0.535624 2.861658 41 8 0 3.480729 -0.725974 3.353204 42 6 0 -2.045783 0.017021 0.098997 43 6 0 -3.780738 -0.958908 -1.196584 44 6 0 -3.332683 -2.275430 -0.503233 45 6 0 -1.800960 -2.442884 -0.435670 46 6 0 -1.035956 -1.124980 -0.047954 47 1 0 -2.692993 -0.197471 0.959507 48 1 0 -3.723124 -3.113792 -1.093570 49 1 0 -1.628953 -3.192961 0.339688 50 1 0 -0.483386 -1.255045 0.879049 51 1 0 -3.920172 -1.109484 -2.269547 52 8 0 -2.814278 0.076953 -1.099899 53 8 0 -4.989634 -0.544810 -0.604793 54 8 0 -3.795444 -2.343939 0.835050 55 1 0 -4.767069 -2.300386 0.781342 56 8 0 -1.287964 -2.972404 -1.656576 57 1 0 -0.913880 -2.206169 -2.135174 58 6 0 -1.363929 1.348351 0.383747 59 8 0 -1.792117 2.342449 -0.394339 60 8 0 -0.515960 1.472519 1.245989 61 6 0 -1.168264 3.626505 -0.170079 62 1 0 -1.630397 4.298931 -0.890607 63 1 0 -1.351002 3.961899 0.852812 64 1 0 -0.092246 3.555913 -0.339456 65 6 0 -7.374269 -0.113348 -0.730734 66 6 0 -6.734706 1.885058 0.400522 67 6 0 -5.684530 2.324781 -0.667353 68 6 0 -5.720243 1.404767 -1.896902 69 6 0 -6.009575 -0.046113 -1.477640 70 1 0 -8.140523 -0.390585 -1.462390 71 1 0 -4.683419 2.271629 -0.216707 72 1 0 -6.551368 1.740228 -2.525644 73 1 0 -6.045816 -0.676248 -2.372278 74 1 0 -6.269833 1.282822 1.187272 75 8 0 -7.783004 1.139396 -0.224653 76 8 0 -7.311032 2.982986 1.026529 77 1 0 -7.725267 3.501837 0.312664 78 8 0 -5.952321 3.645220 -1.125054 79 1 0 -5.804761 4.236218 -0.368457 80 8 0 -4.558998 1.498991 -2.694857 81 1 0 -3.783146 1.337449 -2.124963 82 6 0 -7.377975 -1.237901 0.321719 83 8 0 -7.852441 -0.835702 1.503113 84 8 0 -7.011061 -2.371973 0.080515 85 1 0 1.069204 0.669741 2.124980 86 6 0 -7.925673 -1.849607 2.525969 87 1 0 -8.499311 -2.707211 2.169581 88 1 0 -6.922442 -2.179730 2.807418 89 1 0 -8.420545 -1.372236 3.370136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1340107 0.0233224 0.0221439 Leave Link 202 at Thu Mar 27 11:08:20 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7815.2127367316 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:08:20 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.05D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 749 749 749 749 749 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:08:23 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:08:23 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.004073 0.000759 0.002733 Rot= 0.999998 -0.001821 0.000013 -0.000650 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86106597507 Leave Link 401 at Thu Mar 27 11:08:28 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.91231902296 DIIS: error= 2.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91231902296 IErMin= 1 ErrMin= 2.07D-03 ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-02 BMatP= 2.61D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 GapD= 1.347 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.24D-04 MaxDP=2.02D-02 OVMax= 2.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.23D-04 CP: 9.99D-01 E= -2856.95938761151 Delta-E= -0.047068588543 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95938761151 IErMin= 2 ErrMin= 3.78D-04 ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-04 BMatP= 2.61D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: -0.527D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.525D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.74D-05 MaxDP=6.01D-03 DE=-4.71D-02 OVMax= 5.26D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.38D-05 CP: 9.99D-01 1.07D+00 E= -2856.95917623333 Delta-E= 0.000211378181 Rises=F Damp=F DIIS: error= 6.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95938761151 IErMin= 2 ErrMin= 3.78D-04 ErrMax= 6.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 5.49D-04 IDIUse=3 WtCom= 2.76D-01 WtEn= 7.24D-01 Coeff-Com: -0.487D-01 0.665D+00 0.384D+00 Coeff-En: 0.000D+00 0.582D+00 0.418D+00 Coeff: -0.134D-01 0.605D+00 0.409D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=5.44D-03 DE= 2.11D-04 OVMax= 5.93D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.96D-05 CP: 9.99D-01 1.08D+00 3.67D-01 E= -2856.96001816873 Delta-E= -0.000841935407 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96001816873 IErMin= 4 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 5.49D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.189D-01 0.216D+00 0.259D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.806D-01 0.919D+00 Coeff: -0.189D-01 0.216D+00 0.258D+00 0.545D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=1.60D-03 DE=-8.42D-04 OVMax= 2.00D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.82D-06 CP: 9.99D-01 1.09D+00 4.70D-01 6.71D-01 E= -2856.96009603369 Delta-E= -0.000077864961 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96009603369 IErMin= 5 ErrMin= 8.44D-05 ErrMax= 8.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.503D-01 0.116D+00 0.352D+00 0.488D+00 Coeff: -0.557D-02 0.503D-01 0.116D+00 0.352D+00 0.488D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=3.81D-04 DE=-7.79D-05 OVMax= 4.78D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96005956180 Delta-E= 0.000036471891 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96005956180 IErMin= 1 ErrMin= 6.97D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-06 BMatP= 7.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=3.81D-04 DE= 3.65D-05 OVMax= 2.90D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -2856.96006542269 Delta-E= -0.000005860888 Rises=F Damp=F DIIS: error= 5.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96006542269 IErMin= 2 ErrMin= 5.14D-05 ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 7.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D+00 0.813D+00 Coeff: 0.187D+00 0.813D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=3.98D-04 DE=-5.86D-06 OVMax= 4.76D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 1.00D+00 E= -2856.96006423558 Delta-E= 0.000001187113 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96006542269 IErMin= 2 ErrMin= 5.14D-05 ErrMax= 8.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.601D+00 0.399D+00 Coeff: -0.254D-03 0.601D+00 0.399D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.77D-04 DE= 1.19D-06 OVMax= 3.60D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.01D+00 4.00D-01 E= -2856.96006634938 Delta-E= -0.000002113797 Rises=F Damp=F DIIS: error= 9.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96006634938 IErMin= 4 ErrMin= 9.80D-06 ErrMax= 9.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.359D+00 0.252D+00 0.394D+00 Coeff: -0.522D-02 0.359D+00 0.252D+00 0.394D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=3.20D-05 DE=-2.11D-06 OVMax= 5.39D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.01D+00 4.14D-01 5.00D-01 E= -2856.96006639572 Delta-E= -0.000000046344 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96006639572 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 6.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.139D+00 0.994D-01 0.198D+00 0.566D+00 Coeff: -0.254D-02 0.139D+00 0.994D-01 0.198D+00 0.566D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=4.36D-06 DE=-4.63D-08 OVMax= 6.78D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.50D-08 CP: 1.00D+00 1.01D+00 4.13D-01 5.21D-01 7.87D-01 E= -2856.96006639730 Delta-E= -0.000000001579 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96006639730 IErMin= 6 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-03 0.263D-01 0.193D-01 0.503D-01 0.267D+00 0.638D+00 Coeff: -0.626D-03 0.263D-01 0.193D-01 0.503D-01 0.267D+00 0.638D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.45D-06 DE=-1.58D-09 OVMax= 2.15D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.01D+00 4.14D-01 5.28D-01 8.36D-01 CP: 8.17D-01 E= -2856.96006639735 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96006639735 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-04-0.164D-02-0.861D-03 0.529D-02 0.912D-01 0.388D+00 Coeff-Com: 0.518D+00 Coeff: -0.604D-04-0.164D-02-0.861D-03 0.529D-02 0.912D-01 0.388D+00 Coeff: 0.518D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=1.06D-06 DE=-4.91D-11 OVMax= 1.36D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.28D-09 CP: 1.00D+00 1.01D+00 4.14D-01 5.30D-01 8.41D-01 CP: 8.57D-01 6.16D-01 E= -2856.96006639756 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96006639756 IErMin= 8 ErrMin= 5.92D-08 ErrMax= 5.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-12 BMatP= 3.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-04-0.476D-02-0.329D-02-0.387D-02 0.202D-01 0.157D+00 Coeff-Com: 0.337D+00 0.498D+00 Coeff: 0.502D-04-0.476D-02-0.329D-02-0.387D-02 0.202D-01 0.157D+00 Coeff: 0.337D+00 0.498D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=4.29D-07 DE=-2.16D-10 OVMax= 5.04D-07 SCF Done: E(RB3LYP) = -2856.96006640 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832574629596D+03 PE=-2.232164528997D+04 EE= 8.816897857248D+03 Leave Link 502 at Thu Mar 27 11:11:54 2014, MaxMem= 1048576000 cpu: 1635.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:11:54 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:11:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:12:50 2014, MaxMem= 1048576000 cpu: 443.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.86185202D+00 4.80967541D-01 9.01743696D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530365 0.000917802 -0.000381769 2 6 0.001681211 -0.000148047 -0.000820129 3 6 -0.000046015 -0.000287191 -0.000036257 4 6 0.000550180 -0.000702283 0.000173703 5 6 -0.000284876 0.000034767 0.000487996 6 1 0.000190116 0.000206223 0.000412792 7 1 -0.000542298 0.000117500 -0.000554626 8 1 0.000124012 0.000206382 -0.000334139 9 1 -0.000274550 -0.000198076 0.000810791 10 8 0.000271288 0.000436372 0.000699546 11 8 -0.000711064 0.000267547 -0.000122576 12 8 -0.000148902 -0.000147240 -0.000215582 13 1 -0.000056003 0.000235107 -0.000063946 14 8 -0.000009578 0.000216233 0.000343078 15 1 0.000144111 -0.000096024 -0.000247076 16 6 -0.002624896 -0.002582081 0.000207093 17 8 0.000174484 -0.000083466 0.001068372 18 8 0.000920541 0.001639801 -0.001516122 19 6 0.000461908 0.000254867 -0.000352999 20 1 0.000372551 0.000037544 0.000391313 21 1 -0.000146095 0.000421383 0.000001291 22 1 -0.000465733 -0.000366852 0.000232838 23 6 -0.000460795 -0.000237768 0.000265677 24 6 0.001012351 0.000065686 0.002335580 25 6 0.000430058 -0.000140682 0.000295841 26 6 -0.000347872 0.000512385 0.000019581 27 6 0.000102376 0.000422800 0.000246114 28 1 0.000156853 -0.000597933 0.000452656 29 1 -0.000167420 0.000588058 -0.000446189 30 1 0.000221898 -0.000483790 -0.000602662 31 1 0.000261667 -0.000503518 0.000194384 32 1 -0.000157017 0.000632240 -0.000398419 33 8 0.003869397 0.001155328 -0.001756787 34 8 -0.002132565 -0.002464825 0.000112541 35 8 -0.000616986 0.001638613 -0.000376795 36 1 -0.000572721 -0.001900814 0.001877788 37 8 0.000798397 -0.001471940 -0.000622657 38 1 -0.000192408 0.000978008 0.000418817 39 6 -0.001969004 -0.000792365 -0.000175588 40 8 0.000155248 0.000313118 -0.000304537 41 8 0.001672865 -0.000160444 0.000211931 42 6 -0.000769728 0.000704137 0.001473628 43 6 -0.001391656 -0.001947331 -0.000283781 44 6 0.001127220 0.001301013 -0.000174734 45 6 0.000547593 0.000616430 -0.000212264 46 6 -0.000134980 0.001118538 -0.000468260 47 1 -0.000745147 -0.000193979 0.000132110 48 1 -0.000551278 -0.000360793 -0.000227890 49 1 0.000586521 -0.000705195 -0.000168541 50 1 -0.000680707 -0.000166969 0.000166431 51 1 0.000359228 -0.000437162 -0.000426616 52 8 0.002381393 -0.000438292 0.001692277 53 8 0.000683233 -0.001929640 0.001408978 54 8 -0.000867999 -0.000135165 -0.000548735 55 1 -0.000369894 0.000651394 0.000692742 56 8 0.000105360 0.000599777 -0.000851009 57 1 -0.000971040 -0.000115116 -0.000350659 58 6 0.003558384 -0.002151498 -0.003962290 59 8 -0.000910165 0.000614732 0.001086490 60 8 -0.001538104 0.001629306 0.002136849 61 6 -0.000180195 -0.000140563 0.000055264 62 1 -0.000299872 0.000133793 -0.000326703 63 1 -0.000054752 0.000128548 0.000296399 64 1 0.000329651 -0.000128011 -0.000108301 65 6 0.001510141 -0.000142361 0.000042242 66 6 -0.000125733 0.001460954 -0.000282181 67 6 0.000425008 -0.000835906 0.000248922 68 6 0.000766649 0.000246309 -0.000458888 69 6 -0.001166648 0.000896974 0.000047135 70 1 -0.000445486 -0.000212055 -0.000384250 71 1 -0.000240884 0.000442686 0.000258189 72 1 -0.000388662 0.000436653 -0.000364630 73 1 -0.000341913 -0.000639645 -0.000306096 74 1 0.000223156 -0.000323464 0.000496399 75 8 -0.000431686 -0.000098004 0.000048291 76 8 -0.000295685 -0.000446553 0.000076525 77 1 0.000516768 0.000046165 0.000007381 78 8 -0.001340165 0.000525831 0.000544704 79 1 0.000817919 0.000006005 -0.000656156 80 8 -0.001867646 0.000785030 -0.001414169 81 1 0.000053652 0.001650266 -0.000236869 82 6 0.000504601 -0.000490753 -0.001037425 83 8 -0.000521327 0.000249098 0.001262421 84 8 0.000361653 -0.000441706 -0.000272432 85 1 -0.000453113 -0.000039252 -0.000233730 86 6 0.000159504 0.000431569 -0.000576062 87 1 -0.000207828 -0.000289194 -0.000083823 88 1 0.000319891 -0.000098956 0.000022091 89 1 -0.000220313 0.000299929 0.000290157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003962290 RMS 0.000877539 Leave Link 716 at Thu Mar 27 11:12:50 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010750294 RMS 0.001146114 Search for a local minimum. Step number 12 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11461D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.22D-04 DEPred=-1.44D-03 R= 2.93D-01 Trust test= 2.93D-01 RLast= 3.85D-01 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00309 0.00338 0.00456 0.00468 Eigenvalues --- 0.00492 0.00560 0.00591 0.00641 0.00700 Eigenvalues --- 0.00870 0.00978 0.00996 0.01030 0.01055 Eigenvalues --- 0.01138 0.01242 0.01272 0.01277 0.01305 Eigenvalues --- 0.01332 0.01386 0.01395 0.01416 0.01442 Eigenvalues --- 0.01462 0.01475 0.01477 0.01490 0.01511 Eigenvalues --- 0.01545 0.01552 0.01595 0.01611 0.01705 Eigenvalues --- 0.01855 0.01964 0.02184 0.02195 0.02216 Eigenvalues --- 0.02313 0.02398 0.02716 0.02946 0.03043 Eigenvalues --- 0.03076 0.03466 0.03640 0.03685 0.03851 Eigenvalues --- 0.04028 0.04337 0.04385 0.04482 0.04495 Eigenvalues --- 0.04581 0.04687 0.04760 0.04845 0.04859 Eigenvalues --- 0.04952 0.04970 0.05006 0.05124 0.05136 Eigenvalues --- 0.05172 0.05203 0.05273 0.05484 0.05486 Eigenvalues --- 0.05708 0.05752 0.05865 0.05972 0.06192 Eigenvalues --- 0.06291 0.06347 0.06399 0.06481 0.06756 Eigenvalues --- 0.06769 0.06829 0.06909 0.07071 0.07108 Eigenvalues --- 0.07221 0.07249 0.07501 0.07565 0.07730 Eigenvalues --- 0.07907 0.08225 0.08387 0.09081 0.09317 Eigenvalues --- 0.09516 0.09638 0.10069 0.10135 0.10234 Eigenvalues --- 0.10268 0.10690 0.10708 0.10735 0.11122 Eigenvalues --- 0.11397 0.11906 0.12429 0.12946 0.13423 Eigenvalues --- 0.13563 0.15399 0.15679 0.15817 0.15883 Eigenvalues --- 0.15909 0.15954 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16010 Eigenvalues --- 0.16029 0.16035 0.16232 0.16364 0.16811 Eigenvalues --- 0.17070 0.17321 0.17733 0.17943 0.18120 Eigenvalues --- 0.18966 0.19086 0.19159 0.19460 0.19633 Eigenvalues --- 0.19896 0.20251 0.20476 0.20575 0.20973 Eigenvalues --- 0.21524 0.21987 0.23640 0.23794 0.24831 Eigenvalues --- 0.24941 0.24970 0.24979 0.24994 0.24998 Eigenvalues --- 0.24999 0.25000 0.25010 0.25128 0.25600 Eigenvalues --- 0.25815 0.26171 0.26531 0.26542 0.26838 Eigenvalues --- 0.27172 0.27489 0.27674 0.27723 0.27912 Eigenvalues --- 0.27945 0.28212 0.28394 0.28464 0.29560 Eigenvalues --- 0.30347 0.30418 0.30430 0.30486 0.30501 Eigenvalues --- 0.30580 0.30661 0.30707 0.30743 0.30772 Eigenvalues --- 0.30796 0.30857 0.30928 0.30999 0.31037 Eigenvalues --- 0.31066 0.31085 0.31164 0.31394 0.31548 Eigenvalues --- 0.31652 0.31772 0.31794 0.31807 0.31875 Eigenvalues --- 0.31940 0.31951 0.31956 0.32052 0.32418 Eigenvalues --- 0.33489 0.33758 0.35915 0.37600 0.38767 Eigenvalues --- 0.39000 0.39514 0.40625 0.40750 0.40761 Eigenvalues --- 0.40914 0.40965 0.41490 0.41627 0.41696 Eigenvalues --- 0.41876 0.42395 0.42698 0.42834 0.42974 Eigenvalues --- 0.43163 0.43415 0.43464 0.43830 0.44291 Eigenvalues --- 0.44684 0.44879 0.45895 0.46438 0.48162 Eigenvalues --- 0.50360 0.51551 0.52399 0.52869 0.53336 Eigenvalues --- 0.53391 0.53451 0.53610 0.53742 0.53806 Eigenvalues --- 0.53848 0.53892 0.54162 0.54266 0.55077 Eigenvalues --- 0.58681 0.65744 0.87710 0.89231 0.90143 Eigenvalues --- 0.90504 RFO step: Lambda=-1.90741592D-03 EMin= 2.63503098D-03 Quartic linear search produced a step of -0.39457. Iteration 1 RMS(Cart)= 0.10019665 RMS(Int)= 0.00119400 Iteration 2 RMS(Cart)= 0.00344512 RMS(Int)= 0.00002592 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00002588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002588 ITry= 1 IFail=0 DXMaxC= 5.56D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53440 -0.00018 -0.00035 0.00040 0.00005 2.53444 R2 2.60492 0.00005 -0.00049 0.00113 0.00064 2.60556 R3 2.84935 -0.00055 -0.00124 0.00117 -0.00008 2.84928 R4 2.89827 0.00004 -0.00023 0.00101 0.00078 2.89905 R5 2.05806 0.00086 -0.00088 0.00476 0.00389 2.06195 R6 2.69963 -0.00064 0.00132 -0.00378 -0.00246 2.69716 R7 2.67688 0.00082 -0.00093 0.00359 0.00266 2.67954 R8 2.91223 0.00004 0.00010 0.00025 0.00035 2.91259 R9 2.07248 0.00045 -0.00062 0.00297 0.00235 2.07482 R10 2.66407 0.00013 -0.00038 0.00106 0.00068 2.66475 R11 2.85081 -0.00055 -0.00005 -0.00123 -0.00128 2.84954 R12 2.07321 0.00073 -0.00044 0.00331 0.00287 2.07608 R13 2.68294 0.00013 -0.00038 0.00089 0.00051 2.68345 R14 2.04833 0.00038 -0.00045 0.00212 0.00167 2.05000 R15 2.71551 0.00038 0.00014 0.00025 0.00039 2.71591 R16 1.83803 -0.00005 0.00003 -0.00017 -0.00014 1.83789 R17 1.83567 -0.00004 0.00009 -0.00035 -0.00026 1.83541 R18 2.54773 0.00098 -0.00092 0.00373 0.00281 2.55054 R19 2.28438 0.00140 0.00014 0.00146 0.00160 2.28598 R20 2.71468 0.00035 -0.00043 0.00161 0.00118 2.71585 R21 2.06124 0.00043 -0.00091 0.00347 0.00256 2.06380 R22 2.06620 0.00042 -0.00007 0.00147 0.00140 2.06760 R23 2.05985 0.00062 -0.00023 0.00259 0.00236 2.06221 R24 2.88730 -0.00035 0.00033 -0.00076 -0.00043 2.88687 R25 2.07551 0.00056 -0.00023 0.00199 0.00177 2.07727 R26 2.69678 0.00039 0.00036 -0.00028 0.00008 2.69686 R27 2.90074 -0.00084 -0.00035 -0.00186 -0.00222 2.89852 R28 2.90501 0.00030 -0.00126 0.00336 0.00212 2.90712 R29 2.06802 0.00060 -0.00014 0.00244 0.00230 2.07032 R30 2.67634 -0.00038 0.00124 -0.00321 -0.00195 2.67439 R31 2.69422 0.00402 -0.00265 0.01022 0.00757 2.70179 R32 2.92333 0.00078 -0.00061 0.00401 0.00339 2.92672 R33 2.07347 0.00035 -0.00098 0.00334 0.00236 2.07583 R34 2.68061 0.00150 0.00051 0.00223 0.00274 2.68335 R35 2.96415 0.00006 -0.00132 0.00474 0.00340 2.96755 R36 2.07468 0.00042 -0.00011 0.00187 0.00176 2.07645 R37 2.66647 0.00029 -0.00029 0.00082 0.00053 2.66700 R38 2.06282 0.00054 -0.00060 0.00316 0.00256 2.06538 R39 2.72112 -0.00067 -0.00002 -0.00083 -0.00085 2.72027 R40 1.85393 -0.00010 -0.00145 0.00249 0.00104 1.85497 R41 1.83487 0.00066 -0.00029 0.00144 0.00115 1.83602 R42 2.51704 0.00028 -0.00037 0.00214 0.00178 2.51881 R43 2.28875 0.00140 -0.00015 0.00208 0.00193 2.29068 R44 1.85908 0.00046 -0.00025 0.00122 0.00096 1.86004 R45 2.89413 0.00130 0.00102 0.00068 0.00170 2.89583 R46 2.07471 0.00058 -0.00039 0.00250 0.00212 2.07683 R47 2.69346 0.00067 -0.00002 0.00114 0.00112 2.69458 R48 2.87738 0.00032 -0.00083 0.00313 0.00230 2.87968 R49 2.93652 -0.00140 -0.00024 -0.00063 -0.00086 2.93565 R50 2.06436 0.00043 -0.00057 0.00293 0.00237 2.06673 R51 2.68341 0.00187 -0.00063 0.00385 0.00323 2.68664 R52 2.66118 0.00098 0.00064 0.00091 0.00155 2.66273 R53 2.91458 -0.00005 0.00150 -0.00442 -0.00293 2.91165 R54 2.07336 0.00059 -0.00051 0.00318 0.00267 2.07603 R55 2.67904 0.00052 0.00066 -0.00087 -0.00020 2.67884 R56 2.97140 -0.00016 0.00145 -0.00672 -0.00528 2.96612 R57 2.06438 0.00046 -0.00091 0.00407 0.00316 2.06754 R58 2.69521 0.00054 -0.00094 0.00255 0.00160 2.69681 R59 2.05415 -0.00018 -0.00046 0.00105 0.00059 2.05473 R60 2.70623 0.00420 0.00034 0.00429 0.00463 2.71086 R61 1.84075 0.00036 0.00022 0.00005 0.00027 1.84102 R62 1.84779 -0.00029 -0.00074 0.00108 0.00034 1.84814 R63 2.51908 0.00023 0.00023 0.00053 0.00076 2.51984 R64 2.29734 0.00061 -0.00066 0.00272 0.00207 2.29941 R65 2.73082 -0.00011 -0.00014 -0.00006 -0.00020 2.73062 R66 2.05701 0.00043 -0.00077 0.00325 0.00248 2.05949 R67 2.06334 0.00033 -0.00059 0.00250 0.00190 2.06525 R68 2.06273 0.00035 -0.00064 0.00266 0.00201 2.06475 R69 2.94262 -0.00115 -0.00043 0.00036 -0.00006 2.94256 R70 2.06951 0.00062 -0.00083 0.00390 0.00307 2.07258 R71 2.66749 -0.00001 -0.00015 0.00139 0.00124 2.66873 R72 2.91060 0.00000 -0.00053 0.00106 0.00053 2.91113 R73 2.94978 -0.00026 0.00092 -0.00184 -0.00092 2.94886 R74 2.06817 0.00063 -0.00079 0.00362 0.00283 2.07100 R75 2.70289 -0.00007 0.00004 0.00132 0.00135 2.70424 R76 2.62494 -0.00037 0.00073 -0.00200 -0.00128 2.62366 R77 2.90274 0.00113 -0.00046 0.00142 0.00097 2.90371 R78 2.07709 -0.00014 -0.00033 0.00110 0.00077 2.07786 R79 2.68897 0.00062 -0.00069 0.00239 0.00170 2.69067 R80 2.90585 0.00404 0.00051 0.00449 0.00501 2.91085 R81 2.06890 0.00064 -0.00055 0.00329 0.00274 2.07164 R82 2.66853 -0.00040 0.00054 -0.00152 -0.00098 2.66755 R83 2.06902 0.00063 -0.00051 0.00312 0.00261 2.07164 R84 1.84226 -0.00020 -0.00017 -0.00004 -0.00021 1.84205 R85 1.83556 -0.00038 0.00026 -0.00112 -0.00086 1.83470 R86 1.84461 -0.00037 -0.00014 -0.00032 -0.00046 1.84415 R87 2.52303 0.00116 -0.00011 0.00199 0.00187 2.52490 R88 2.29812 0.00058 -0.00015 0.00157 0.00142 2.29954 R89 2.72514 -0.00048 0.00008 -0.00078 -0.00070 2.72444 R90 2.06280 0.00036 -0.00070 0.00278 0.00208 2.06488 R91 2.06549 0.00033 -0.00068 0.00263 0.00196 2.06744 R92 2.05746 0.00046 -0.00076 0.00322 0.00245 2.05991 A1 2.16637 0.00035 0.00154 -0.00188 -0.00034 2.16603 A2 2.10875 0.00036 0.00002 0.00146 0.00148 2.11024 A3 2.00770 -0.00070 -0.00148 0.00047 -0.00100 2.00670 A4 1.95225 -0.00004 -0.00042 -0.00061 -0.00103 1.95123 A5 1.97512 -0.00012 -0.00040 0.00191 0.00150 1.97663 A6 1.84004 0.00021 -0.00053 0.00235 0.00181 1.84185 A7 1.83316 0.00010 0.00014 -0.00042 -0.00028 1.83288 A8 1.93524 -0.00028 0.00036 -0.00264 -0.00228 1.93297 A9 1.93030 0.00011 0.00089 -0.00077 0.00013 1.93043 A10 1.92076 0.00013 0.00021 0.00176 0.00197 1.92273 A11 1.88061 -0.00016 -0.00021 -0.00054 -0.00076 1.87985 A12 1.92106 0.00022 -0.00062 0.00197 0.00135 1.92242 A13 1.89381 0.00010 0.00004 0.00065 0.00069 1.89450 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-0.02239 0.02377 0.00139 -0.71203 D88 0.69358 0.00021 -0.00557 0.02196 0.01637 0.70996 D89 2.74466 0.00027 -0.00718 0.02581 0.01862 2.76328 D90 -1.47375 0.00007 -0.00500 0.01755 0.01253 -1.46121 D91 2.72602 -0.00013 -0.00461 0.01863 0.01401 2.74003 D92 -1.50608 -0.00007 -0.00622 0.02248 0.01625 -1.48983 D93 0.55869 -0.00027 -0.00404 0.01422 0.01017 0.56886 D94 -1.47326 0.00059 0.00028 0.01075 0.01102 -1.46224 D95 0.57782 0.00065 -0.00133 0.01459 0.01326 0.59108 D96 2.64260 0.00045 0.00084 0.00633 0.00718 2.64977 D97 1.38028 -0.00027 0.00563 0.02573 0.03139 1.41167 D98 -2.75951 0.00030 0.00268 0.03011 0.03277 -2.72674 D99 -0.72847 -0.00001 0.00795 0.01992 0.02786 -0.70061 D100 -1.82909 0.00017 0.01337 -0.04184 -0.02847 -1.85756 D101 0.24822 0.00031 0.01469 -0.04561 -0.03092 0.21730 D102 2.36026 0.00001 0.01221 -0.03951 -0.02729 2.33298 D103 2.42234 0.00003 0.01413 -0.04332 -0.02918 2.39316 D104 -1.78353 0.00017 0.01545 -0.04709 -0.03164 -1.81517 D105 0.32851 -0.00014 0.01297 -0.04098 -0.02801 0.30050 D106 0.28693 0.00037 0.01134 -0.03238 -0.02104 0.26589 D107 2.36424 0.00051 0.01266 -0.03614 -0.02349 2.34075 D108 -1.80690 0.00021 0.01018 -0.03004 -0.01986 -1.82677 D109 2.33281 -0.00058 0.02340 -0.06381 -0.04044 2.29237 D110 0.16104 -0.00045 0.02649 -0.07432 -0.04780 0.11324 D111 -1.94319 -0.00037 0.02498 -0.06854 -0.04356 -1.98675 D112 2.28323 0.00095 0.00400 -0.00378 0.00029 2.28353 D113 -1.93546 0.00023 0.00203 -0.00230 -0.00030 -1.93576 D114 0.20547 -0.00053 0.00237 -0.01039 -0.00807 0.19741 D115 -0.07324 0.00045 0.00991 -0.01718 -0.00728 -0.08052 D116 3.12256 -0.00009 -0.00238 0.01040 0.00803 3.13059 D117 -3.04882 -0.00173 -0.00610 0.00641 0.00030 -3.04852 D118 1.15517 0.00053 -0.00526 0.01869 0.01343 1.16859 D119 -0.97319 0.00009 -0.00616 0.01914 0.01299 -0.96020 D120 1.14530 -0.00148 -0.00556 0.00907 0.00351 1.14881 D121 -0.93390 0.00078 -0.00472 0.02134 0.01663 -0.91727 D122 -3.06225 0.00034 -0.00562 0.02180 0.01619 -3.04606 D123 -0.99601 -0.00116 -0.00455 0.00586 0.00130 -0.99471 D124 -3.07521 0.00109 -0.00371 0.01813 0.01442 -3.06079 D125 1.07962 0.00066 -0.00461 0.01859 0.01398 1.09360 D126 1.31408 -0.00076 0.00130 -0.00523 -0.00395 1.31012 D127 -0.75375 -0.00035 0.00056 -0.00262 -0.00207 -0.75582 D128 -2.81946 0.00059 0.00230 -0.00396 -0.00166 -2.82112 D129 2.29360 0.00080 0.01026 0.01032 0.02062 2.31422 D130 -0.85233 -0.00151 -0.01349 -0.01583 -0.02936 -0.88169 D131 -1.91806 0.00127 0.01238 0.00888 0.02130 -1.89676 D132 1.21920 -0.00104 -0.01137 -0.01727 -0.02868 1.19052 D133 0.18628 0.00048 0.01016 0.00910 0.01932 0.20560 D134 -2.95964 -0.00183 -0.01358 -0.01705 -0.03067 -2.99031 D135 1.58512 -0.00009 0.00464 -0.01705 -0.01239 1.57274 D136 -0.48088 -0.00003 0.00404 -0.01538 -0.01134 -0.49222 D137 -2.60707 0.00056 0.00572 -0.01700 -0.01129 -2.61836 D138 -0.46278 -0.00023 0.00095 -0.00853 -0.00757 -0.47035 D139 -2.52879 -0.00017 0.00034 -0.00686 -0.00652 -2.53531 D140 1.62821 0.00042 0.00202 -0.00849 -0.00647 1.62174 D141 -2.58992 -0.00095 0.00418 -0.01875 -0.01455 -2.60447 D142 1.62726 -0.00089 0.00357 -0.01708 -0.01350 1.61376 D143 -0.49893 -0.00030 0.00525 -0.01871 -0.01345 -0.51238 D144 -0.55171 0.00057 0.00135 -0.00306 -0.00170 -0.55341 D145 -2.66282 0.00067 -0.00079 0.00502 0.00424 -2.65858 D146 1.55630 -0.00263 -0.00418 0.00405 -0.00011 1.55619 D147 -2.41293 0.00193 0.01056 0.03009 0.04064 -2.37229 D148 -0.29511 0.00046 0.00950 0.02645 0.03596 -0.25916 D149 1.71013 0.00370 0.01399 0.02595 0.03996 1.75009 D150 0.73986 0.00003 -0.00540 0.02685 0.02145 0.76131 D151 2.81843 0.00017 -0.00544 0.03183 0.02639 2.84482 D152 -1.44552 0.00005 -0.00852 0.04188 0.03336 -1.41217 D153 2.81231 -0.00007 -0.00495 0.02395 0.01900 2.83131 D154 -1.39230 0.00007 -0.00499 0.02893 0.02394 -1.36837 D155 0.62693 -0.00005 -0.00807 0.03898 0.03091 0.65783 D156 -1.40477 0.00030 -0.00548 0.02563 0.02016 -1.38461 D157 0.67380 0.00044 -0.00552 0.03061 0.02509 0.69890 D158 2.69303 0.00032 -0.00860 0.04066 0.03207 2.72510 D159 1.04396 -0.00101 -0.00346 -0.00146 -0.00491 1.03905 D160 -3.07431 -0.00014 -0.00142 -0.00599 -0.00742 -3.08173 D161 -1.05125 -0.00005 -0.00174 -0.00298 -0.00471 -1.05596 D162 -2.08073 -0.00071 0.00775 -0.03279 -0.02503 -2.10577 D163 -0.04617 0.00048 0.00713 -0.03054 -0.02342 -0.06959 D164 2.07266 0.00035 0.00849 -0.03043 -0.02197 2.05068 D165 2.16117 -0.00128 0.00931 -0.04361 -0.03427 2.12689 D166 -2.08746 -0.00009 0.00870 -0.04136 -0.03265 -2.12012 D167 0.03137 -0.00022 0.01006 -0.04125 -0.03121 0.00015 D168 0.11190 -0.00162 0.00938 -0.04308 -0.03368 0.07822 D169 2.14646 -0.00043 0.00877 -0.04084 -0.03207 2.11440 D170 -2.01789 -0.00056 0.01012 -0.04073 -0.03062 -2.04852 D171 1.76977 -0.00038 -0.00520 -0.02285 -0.02806 1.74170 D172 -0.44892 -0.00077 -0.00724 -0.01268 -0.01990 -0.46883 D173 -2.51620 -0.00062 -0.00854 -0.00944 -0.01798 -2.53419 D174 2.80579 -0.00259 -0.01007 -0.04282 -0.05290 2.75288 D175 -1.37202 -0.00339 -0.01216 -0.04164 -0.05379 -1.42581 D176 0.72330 -0.00004 -0.00594 -0.03845 -0.04441 0.67890 D177 -3.13404 -0.00116 -0.01235 -0.01305 -0.02526 3.12389 D178 0.01198 0.00119 0.01200 0.01364 0.02549 0.03747 D179 3.13258 0.00000 -0.00124 0.00319 0.00195 3.13453 D180 -1.05916 -0.00001 -0.00143 0.00337 0.00194 -1.05722 D181 1.04680 0.00009 -0.00126 0.00378 0.00252 1.04933 D182 -2.49479 0.00292 0.00339 -0.00612 -0.00273 -2.49752 D183 1.66700 -0.00148 0.00109 -0.01640 -0.01530 1.65171 D184 -0.42358 -0.00032 0.00068 -0.01086 -0.01019 -0.43377 D185 1.77115 0.00287 -0.00005 -0.00016 -0.00022 1.77094 D186 -0.35023 -0.00154 -0.00235 -0.01045 -0.01278 -0.36301 D187 -2.44082 -0.00037 -0.00277 -0.00490 -0.00768 -2.44850 D188 -0.48232 0.00260 0.00301 -0.00725 -0.00424 -0.48656 D189 -2.60371 -0.00180 0.00071 -0.01753 -0.01681 -2.62052 D190 1.58889 -0.00064 0.00029 -0.01199 -0.01170 1.57719 D191 -0.75554 0.00106 0.00264 0.00590 0.00855 -0.74699 D192 -2.79891 0.00051 -0.00008 0.00916 0.00909 -2.78982 D193 1.47490 0.00025 -0.00243 0.01710 0.01468 1.48958 D194 2.31620 0.00023 -0.01471 0.02130 0.00658 2.32277 D195 -0.85001 0.00036 -0.01290 0.03015 0.01724 -0.83276 D196 -1.93286 -0.00004 -0.01484 0.02189 0.00704 -1.92582 D197 1.18413 0.00009 -0.01303 0.03073 0.01770 1.20183 D198 0.07136 -0.00029 -0.01166 0.01306 0.00141 0.07276 D199 -3.09485 -0.00016 -0.00985 0.02191 0.01207 -3.08278 D200 1.71467 -0.00026 0.00573 -0.01843 -0.01270 1.70197 D201 -0.37266 -0.00035 0.00629 -0.02246 -0.01617 -0.38883 D202 -2.49086 -0.00019 0.00670 -0.02424 -0.01754 -2.50841 D203 -0.41083 -0.00046 0.00440 -0.01533 -0.01092 -0.42174 D204 -2.49816 -0.00055 0.00496 -0.01936 -0.01439 -2.51255 D205 1.66683 -0.00038 0.00537 -0.02114 -0.01577 1.65106 D206 -2.49427 -0.00016 0.00435 -0.01520 -0.01084 -2.50511 D207 1.70159 -0.00025 0.00491 -0.01923 -0.01432 1.68727 D208 -0.41662 -0.00008 0.00532 -0.02101 -0.01569 -0.43231 D209 1.17772 -0.00001 -0.00353 0.00847 0.00494 1.18266 D210 -0.96195 -0.00014 -0.00399 0.00904 0.00506 -0.95689 D211 -2.98363 -0.00015 -0.00347 0.00870 0.00522 -2.97841 D212 1.02942 -0.00076 0.00689 -0.02232 -0.01543 1.01399 D213 -3.13345 -0.00029 0.00571 -0.01822 -0.01251 3.13723 D214 -1.07648 0.00024 0.00632 -0.01945 -0.01313 -1.08961 D215 -0.62682 0.00078 -0.00425 0.00858 0.00433 -0.62249 D216 1.41491 -0.00007 -0.00569 0.00141 -0.00428 1.41063 D217 -2.83152 -0.00177 -0.00733 -0.00597 -0.01328 -2.84480 D218 1.45942 0.00111 -0.00550 0.01394 0.00843 1.46785 D219 -2.78204 0.00026 -0.00694 0.00676 -0.00017 -2.78221 D220 -0.74528 -0.00145 -0.00858 -0.00061 -0.00918 -0.75446 D221 -2.74255 0.00108 -0.00534 0.01422 0.00887 -2.73368 D222 -0.70082 0.00022 -0.00678 0.00704 0.00026 -0.70056 D223 1.33593 -0.00148 -0.00842 -0.00033 -0.00874 1.32719 D224 1.15664 0.00030 -0.02125 0.07005 0.04880 1.20544 D225 -3.00514 0.00086 -0.02130 0.06605 0.04475 -2.96039 D226 -0.94302 0.00052 -0.02062 0.06665 0.04602 -0.89699 D227 -1.06567 0.00264 0.00827 -0.00222 0.00604 -1.05963 D228 1.02741 -0.00004 0.00349 0.00362 0.00709 1.03451 D229 3.12551 -0.00066 0.00224 -0.00350 -0.00128 3.12423 D230 -3.10155 0.00244 0.00966 0.00335 0.01301 -3.08854 D231 -1.00847 -0.00024 0.00488 0.00919 0.01406 -0.99441 D232 1.08963 -0.00086 0.00363 0.00207 0.00568 1.09531 D233 1.15194 0.00284 0.01159 0.00448 0.01611 1.16805 D234 -3.03816 0.00016 0.00681 0.01033 0.01716 -3.02100 D235 -0.94006 -0.00046 0.00556 0.00321 0.00878 -0.93128 D236 0.94770 -0.00042 -0.01126 -0.00358 -0.01482 0.93288 D237 -1.24526 -0.00133 -0.01378 -0.01240 -0.02620 -1.27145 D238 2.99337 -0.00100 -0.01236 -0.01021 -0.02256 2.97081 D239 3.10797 0.00012 0.00366 0.00128 0.00492 3.11289 D240 -0.00863 0.00000 0.00187 -0.00782 -0.00594 -0.01458 D241 -0.95268 -0.00006 -0.00183 0.00095 -0.00088 -0.95356 D242 1.15585 -0.00002 -0.00146 0.00081 -0.00064 1.15520 D243 -3.04535 -0.00004 -0.00159 0.00070 -0.00089 -3.04623 Item Value Threshold Converged? Maximum Force 0.010750 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.556179 0.001800 NO RMS Displacement 0.100989 0.001200 NO Predicted change in Energy=-1.405712D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:12:50 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.302372 -0.115081 -0.556265 2 6 0 5.459672 0.243455 0.916357 3 6 0 5.587906 1.746845 0.639096 4 6 0 5.966556 1.984676 -0.835890 5 6 0 7.022643 0.993982 -1.256598 6 1 0 6.394860 2.135861 1.273906 7 1 0 5.065328 1.844682 -1.448378 8 1 0 7.574358 1.182404 -2.171438 9 1 0 5.281205 0.040186 1.973431 10 8 0 6.639263 -0.491886 0.592388 11 8 0 4.365618 -0.195917 0.128583 12 8 0 4.413164 2.416434 1.039203 13 1 0 3.667963 1.950184 0.623060 14 8 0 6.356498 3.325925 -1.091721 15 1 0 7.160408 3.504533 -0.576778 16 6 0 8.377439 -1.068669 -1.012638 17 8 0 9.068729 -1.790020 -0.105206 18 8 0 8.618965 -1.210461 -2.189459 19 6 0 9.110288 -1.474249 1.296226 20 1 0 10.033492 -1.929862 1.660678 21 1 0 9.148075 -0.393664 1.463621 22 1 0 8.250385 -1.896605 1.818781 23 6 0 2.423587 -1.118073 1.245640 24 6 0 1.282846 -0.800270 -0.884350 25 6 0 1.872277 -2.194904 -1.156724 26 6 0 3.382181 -2.213280 -0.812504 27 6 0 3.722517 -1.425555 0.502674 28 1 0 1.943948 -2.074845 1.496386 29 1 0 1.810143 -2.381709 -2.237421 30 1 0 3.636834 -3.269133 -0.646048 31 1 0 4.391516 -2.007071 1.142064 32 1 0 1.717075 -0.098551 -1.604979 33 8 0 1.564970 -0.331291 0.420765 34 8 0 -0.125258 -0.698642 -1.110252 35 8 0 1.214997 -3.222496 -0.429848 36 1 0 0.394900 -3.446667 -0.920506 37 8 0 4.075865 -1.708940 -1.933331 38 1 0 4.699728 -1.036506 -1.613029 39 6 0 2.614208 -0.345515 2.556921 40 8 0 1.730170 0.618651 2.812805 41 8 0 3.484093 -0.658484 3.340965 42 6 0 -2.035336 0.092927 0.081116 43 6 0 -3.777327 -0.912076 -1.188012 44 6 0 -3.320472 -2.213414 -0.473100 45 6 0 -1.788861 -2.374138 -0.424776 46 6 0 -1.027719 -1.054519 -0.046727 47 1 0 -2.680703 -0.103701 0.948678 48 1 0 -3.718420 -3.064433 -1.042574 49 1 0 -1.595641 -3.127915 0.344334 50 1 0 -0.481277 -1.176286 0.885386 51 1 0 -3.917632 -1.085793 -2.258638 52 8 0 -2.810485 0.127718 -1.115193 53 8 0 -4.989228 -0.497672 -0.600641 54 8 0 -3.765992 -2.256743 0.871954 55 1 0 -4.738350 -2.210628 0.833098 56 8 0 -1.288716 -2.886694 -1.659169 57 1 0 -0.946763 -2.110593 -2.146202 58 6 0 -1.351168 1.430434 0.336355 59 8 0 -1.800387 2.413964 -0.443986 60 8 0 -0.520254 1.584123 1.211885 61 6 0 -1.201163 3.710990 -0.228055 62 1 0 -1.681843 4.370957 -0.949950 63 1 0 -1.384989 4.047429 0.795373 64 1 0 -0.123975 3.660541 -0.403935 65 6 0 -7.394757 -0.206831 -0.709047 66 6 0 -6.863224 1.840269 0.392973 67 6 0 -5.868778 2.338231 -0.701638 68 6 0 -5.862382 1.397833 -1.916825 69 6 0 -6.044277 -0.065394 -1.471197 70 1 0 -8.152877 -0.532489 -1.431601 71 1 0 -4.856992 2.369131 -0.272267 72 1 0 -6.732419 1.662427 -2.529051 73 1 0 -6.053916 -0.711876 -2.356500 74 1 0 -6.343687 1.273410 1.173871 75 8 0 -7.873468 1.023134 -0.206633 76 8 0 -7.496021 2.901989 1.025370 77 1 0 -7.947389 3.394341 0.315414 78 8 0 -6.246638 3.626706 -1.175329 79 1 0 -6.089730 4.249395 -0.447149 80 8 0 -4.735703 1.574621 -2.748671 81 1 0 -3.934671 1.500501 -2.196223 82 6 0 -7.328125 -1.324256 0.349287 83 8 0 -7.821980 -0.942120 1.530515 84 8 0 -6.886204 -2.434303 0.118517 85 1 0 1.098846 0.753938 2.069868 86 6 0 -7.827549 -1.947938 2.563392 87 1 0 -8.349191 -2.843929 2.218354 88 1 0 -6.803465 -2.212492 2.843027 89 1 0 -8.347767 -1.492205 3.405951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1340620 0.0229653 0.0218237 Leave Link 202 at Thu Mar 27 11:12:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7786.8472575390 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:12:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 745 745 745 745 745 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:12:53 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:12:53 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.004465 0.005177 -0.001312 Rot= 1.000000 0.000780 -0.000007 -0.000293 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86183164545 Leave Link 401 at Thu Mar 27 11:12:59 2014, MaxMem= 1048576000 cpu: 43.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.93162741026 DIIS: error= 2.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93162741026 IErMin= 1 ErrMin= 2.07D-03 ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 1.57D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.354 Goal= None Shift= 0.000 GapD= 1.354 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.52D-04 MaxDP=1.58D-02 OVMax= 2.04D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.52D-04 CP: 1.00D+00 E= -2856.96052308252 Delta-E= -0.028895672267 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96052308252 IErMin= 2 ErrMin= 3.26D-04 ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 1.57D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: -0.475D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.474D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.34D-05 MaxDP=4.41D-03 DE=-2.89D-02 OVMax= 6.18D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.09D-05 CP: 1.00D+00 1.06D+00 E= -2856.96042174559 Delta-E= 0.000101336933 Rises=F Damp=F DIIS: error= 7.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96052308252 IErMin= 2 ErrMin= 3.26D-04 ErrMax= 7.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-04 BMatP= 3.78D-04 IDIUse=3 WtCom= 2.73D-01 WtEn= 7.27D-01 Coeff-Com: -0.472D-01 0.648D+00 0.400D+00 Coeff-En: 0.000D+00 0.562D+00 0.438D+00 Coeff: -0.129D-01 0.585D+00 0.428D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=4.12D-03 DE= 1.01D-04 OVMax= 6.03D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 1.08D+00 3.77D-01 E= -2856.96093858878 Delta-E= -0.000516843193 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96093858878 IErMin= 4 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 3.78D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: -0.187D-01 0.209D+00 0.265D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.807D-01 0.919D+00 Coeff: -0.187D-01 0.209D+00 0.264D+00 0.546D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.83D-06 MaxDP=1.63D-03 DE=-5.17D-04 OVMax= 2.29D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.90D-06 CP: 1.00D+00 1.08D+00 4.90D-01 6.64D-01 E= -2856.96098818364 Delta-E= -0.000049594852 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96098818364 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-06 BMatP= 7.42D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.640D-02 0.581D-01 0.125D+00 0.360D+00 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.548D-01 0.945D+00 Coeff: -0.639D-02 0.581D-01 0.125D+00 0.360D+00 0.464D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=5.36D-04 DE=-4.96D-05 OVMax= 6.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96077743729 Delta-E= 0.000210746348 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96077743729 IErMin= 1 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-06 BMatP= 7.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=5.36D-04 DE= 2.11D-04 OVMax= 3.30D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.96078332623 Delta-E= -0.000005888944 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96078332623 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 7.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D+00 0.822D+00 Coeff: 0.178D+00 0.822D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=4.49D-04 DE=-5.89D-06 OVMax= 4.89D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.67D-06 CP: 1.00D+00 1.01D+00 E= -2856.96078218317 Delta-E= 0.000001143066 Rises=F Damp=F DIIS: error= 6.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96078332623 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 6.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.605D+00 0.397D+00 Coeff: -0.228D-02 0.605D+00 0.397D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.03D-04 DE= 1.14D-06 OVMax= 3.45D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.03D-07 CP: 1.00D+00 1.01D+00 4.16D-01 E= -2856.96078419323 Delta-E= -0.000002010060 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96078419323 IErMin= 4 ErrMin= 5.83D-06 ErrMax= 5.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.352D+00 0.243D+00 0.410D+00 Coeff: -0.520D-02 0.352D+00 0.243D+00 0.410D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=2.73D-05 DE=-2.01D-06 OVMax= 4.18D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.01D+00 4.18D-01 5.47D-01 E= -2856.96078422413 Delta-E= -0.000000030901 Rises=F Damp=F DIIS: error= 9.67D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96078422413 IErMin= 5 ErrMin= 9.67D-07 ErrMax= 9.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.140D+00 0.982D-01 0.224D+00 0.541D+00 Coeff: -0.256D-02 0.140D+00 0.982D-01 0.224D+00 0.541D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=4.82D-06 DE=-3.09D-08 OVMax= 6.93D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.52D-08 CP: 1.00D+00 1.01D+00 4.19D-01 5.69D-01 7.51D-01 E= -2856.96078422562 Delta-E= -0.000000001490 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96078422562 IErMin= 6 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-03 0.258D-01 0.186D-01 0.562D-01 0.243D+00 0.657D+00 Coeff: -0.597D-03 0.258D-01 0.186D-01 0.562D-01 0.243D+00 0.657D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.19D-06 DE=-1.49D-09 OVMax= 1.60D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.01D+00 4.20D-01 5.76D-01 7.91D-01 CP: 8.20D-01 E= -2856.96078422578 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 9.64D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96078422578 IErMin= 7 ErrMin= 9.64D-08 ErrMax= 9.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-04-0.293D-02-0.171D-02 0.323D-02 0.666D-01 0.348D+00 Coeff-Com: 0.587D+00 Coeff: -0.198D-04-0.293D-02-0.171D-02 0.323D-02 0.666D-01 0.348D+00 Coeff: 0.587D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=8.80D-07 DE=-1.62D-10 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -2856.96078423 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0087 KE= 2.832430878803D+03 PE=-2.226497400563D+04 EE= 8.788735085058D+03 Leave Link 502 at Thu Mar 27 11:16:01 2014, MaxMem= 1048576000 cpu: 1452.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:16:02 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:16:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:16:56 2014, MaxMem= 1048576000 cpu: 433.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.96900589D+00 4.79227921D-01 8.61928205D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000734454 0.000340617 -0.000134552 2 6 0.000979791 -0.000553860 0.000749975 3 6 0.000022896 -0.000044313 0.000131267 4 6 -0.000227033 -0.000608483 -0.000156774 5 6 0.000136383 -0.000068031 -0.000096602 6 1 -0.000358288 -0.000147428 -0.000164767 7 1 0.000206091 0.000143615 -0.000018928 8 1 -0.000154090 -0.000073372 0.000192159 9 1 -0.000266091 0.000189993 -0.000540805 10 8 -0.000370604 0.000821625 -0.000071695 11 8 -0.000339983 0.000671635 -0.000022896 12 8 0.000175502 -0.000203552 0.000111733 13 1 0.000107958 0.000092831 -0.000226763 14 8 -0.000099145 0.000218353 0.000177594 15 1 0.000221080 -0.000093632 -0.000144398 16 6 -0.001066549 -0.001692867 -0.000631302 17 8 -0.000482851 0.000319522 0.000601389 18 8 0.000316579 0.001266091 0.000148402 19 6 0.000710646 0.000085770 0.000174039 20 1 -0.000331560 0.000214155 -0.000099023 21 1 -0.000049999 -0.000318123 0.000085415 22 1 0.000362184 -0.000023816 -0.000068266 23 6 -0.000869999 -0.000298259 -0.000349419 24 6 -0.000730353 -0.000225379 0.000864607 25 6 -0.000941992 -0.001310860 -0.000675309 26 6 -0.000190581 -0.001217068 -0.000045550 27 6 0.000404107 0.000211933 0.000451337 28 1 0.000052047 0.000056719 0.000247713 29 1 -0.000418952 0.000825776 0.000626186 30 1 -0.000094520 0.000254404 -0.000455136 31 1 -0.000423018 -0.000031259 -0.000317461 32 1 -0.000570706 0.000147307 0.000219099 33 8 0.001273346 0.001142440 -0.002122338 34 8 0.000727612 0.001694663 0.001789609 35 8 -0.000270877 0.000617339 0.001033407 36 1 0.001008567 0.002403973 0.000655943 37 8 0.000539983 -0.000894056 -0.000030454 38 1 -0.000038325 0.000887952 0.000075821 39 6 -0.002241383 -0.002227256 0.002009406 40 8 0.000816910 0.000490592 -0.000269196 41 8 0.000749993 0.000902905 -0.000990095 42 6 0.000020963 -0.000242980 -0.000265097 43 6 0.000264104 -0.000691716 -0.001341393 44 6 0.000202566 -0.000100852 -0.000275297 45 6 0.001254255 -0.000695046 -0.000989763 46 6 0.001461928 0.000276358 -0.000513613 47 1 0.000267520 0.000261430 -0.000066621 48 1 -0.000251945 0.000267842 0.000275298 49 1 0.000074585 -0.000242421 -0.001278500 50 1 0.000054938 0.000353660 0.000160917 51 1 0.000147554 0.000039949 0.000108491 52 8 -0.001269407 0.001418194 0.000016969 53 8 0.000153653 0.001603893 0.000730739 54 8 -0.000401332 0.000404525 -0.000054141 55 1 0.000009358 -0.000178721 -0.000111107 56 8 -0.002400751 -0.001620527 -0.000590489 57 1 0.000105260 -0.001155718 0.001067715 58 6 -0.000591003 0.000004520 0.000815938 59 8 -0.000416239 0.000269760 -0.000664188 60 8 0.000251969 -0.000781753 -0.000571276 61 6 0.000031186 -0.000144878 0.000050771 62 1 0.000233421 -0.000205047 0.000274061 63 1 0.000080037 -0.000078124 -0.000332183 64 1 -0.000331940 0.000154151 0.000055749 65 6 -0.000737631 -0.000349060 -0.000722097 66 6 -0.000064317 0.000550867 0.000947019 67 6 0.000166615 -0.000729627 -0.000383299 68 6 -0.000624758 0.000023100 0.000579347 69 6 0.000355383 -0.001069178 -0.000459537 70 1 0.000339999 0.000003718 -0.000053807 71 1 -0.000120107 0.000151071 0.000378157 72 1 0.000211463 0.000014114 0.000238660 73 1 -0.000026679 0.000210366 0.000199950 74 1 0.000075740 0.000235347 -0.000274957 75 8 0.000066067 -0.000416608 0.000071620 76 8 0.000020950 -0.000643335 -0.000244311 77 1 0.000451448 0.000329724 -0.000145251 78 8 -0.000913600 0.000128777 0.000605009 79 1 0.000656420 0.000193696 -0.000431974 80 8 0.001166710 -0.001013283 0.000897276 81 1 0.000013353 -0.000713815 -0.000248125 82 6 0.001837136 0.000195478 0.000536824 83 8 -0.000502718 0.000040039 -0.000061729 84 8 -0.000548035 0.000370995 -0.000370114 85 1 0.000168925 -0.000515402 -0.000039390 86 6 0.000018202 -0.000002378 -0.000040024 87 1 0.000151420 0.000264453 0.000212732 88 1 -0.000327883 0.000045083 -0.000068147 89 1 0.000205987 -0.000189237 -0.000340183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403973 RMS 0.000654856 Leave Link 716 at Thu Mar 27 11:16:56 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004341154 RMS 0.000756200 Search for a local minimum. Step number 13 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .75620D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -7.18D-04 DEPred=-1.41D-03 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 6.0000D-01 9.3307D-01 Trust test= 5.11D-01 RLast= 3.11D-01 DXMaxT set to 6.00D-01 ITU= 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00312 0.00339 0.00437 0.00468 Eigenvalues --- 0.00497 0.00554 0.00600 0.00619 0.00684 Eigenvalues --- 0.00877 0.00962 0.00980 0.01034 0.01086 Eigenvalues --- 0.01102 0.01254 0.01272 0.01276 0.01301 Eigenvalues --- 0.01311 0.01382 0.01410 0.01434 0.01438 Eigenvalues --- 0.01465 0.01476 0.01489 0.01490 0.01541 Eigenvalues --- 0.01545 0.01558 0.01595 0.01633 0.01708 Eigenvalues --- 0.01866 0.02062 0.02182 0.02192 0.02216 Eigenvalues --- 0.02310 0.02433 0.02772 0.02951 0.03034 Eigenvalues --- 0.03193 0.03464 0.03654 0.03689 0.03844 Eigenvalues --- 0.04022 0.04331 0.04404 0.04458 0.04472 Eigenvalues --- 0.04587 0.04718 0.04760 0.04846 0.04873 Eigenvalues --- 0.04944 0.04964 0.05009 0.05139 0.05160 Eigenvalues --- 0.05176 0.05232 0.05307 0.05479 0.05486 Eigenvalues --- 0.05754 0.05780 0.05858 0.05971 0.06267 Eigenvalues --- 0.06285 0.06379 0.06491 0.06579 0.06760 Eigenvalues --- 0.06784 0.06840 0.06921 0.07071 0.07108 Eigenvalues --- 0.07253 0.07335 0.07473 0.07551 0.07748 Eigenvalues --- 0.07996 0.08295 0.08434 0.09223 0.09324 Eigenvalues --- 0.09478 0.09647 0.10090 0.10145 0.10235 Eigenvalues --- 0.10270 0.10695 0.10716 0.10727 0.11168 Eigenvalues --- 0.11411 0.11938 0.12647 0.12932 0.13386 Eigenvalues --- 0.13518 0.15461 0.15645 0.15818 0.15904 Eigenvalues --- 0.15935 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16011 0.16014 Eigenvalues --- 0.16047 0.16133 0.16244 0.16397 0.16812 Eigenvalues --- 0.17132 0.17486 0.17922 0.17949 0.18713 Eigenvalues --- 0.19025 0.19100 0.19213 0.19464 0.19862 Eigenvalues --- 0.20051 0.20358 0.20509 0.20931 0.21468 Eigenvalues --- 0.21668 0.23152 0.23731 0.23847 0.24793 Eigenvalues --- 0.24941 0.24962 0.24973 0.24995 0.24999 Eigenvalues --- 0.24999 0.25003 0.25027 0.25154 0.25686 Eigenvalues --- 0.25839 0.26223 0.26510 0.26802 0.27079 Eigenvalues --- 0.27478 0.27549 0.27683 0.27727 0.27940 Eigenvalues --- 0.28051 0.28310 0.28462 0.29311 0.30333 Eigenvalues --- 0.30347 0.30417 0.30464 0.30483 0.30575 Eigenvalues --- 0.30610 0.30670 0.30724 0.30766 0.30792 Eigenvalues --- 0.30846 0.30923 0.30984 0.31035 0.31064 Eigenvalues --- 0.31081 0.31144 0.31323 0.31508 0.31607 Eigenvalues --- 0.31754 0.31779 0.31796 0.31836 0.31922 Eigenvalues --- 0.31946 0.31954 0.31958 0.32369 0.32994 Eigenvalues --- 0.33487 0.33843 0.35883 0.37919 0.38839 Eigenvalues --- 0.39089 0.39489 0.40644 0.40704 0.40766 Eigenvalues --- 0.40919 0.41071 0.41606 0.41654 0.41706 Eigenvalues --- 0.42238 0.42331 0.42742 0.42834 0.43079 Eigenvalues --- 0.43139 0.43454 0.43619 0.43836 0.44303 Eigenvalues --- 0.44696 0.44757 0.45894 0.46374 0.48593 Eigenvalues --- 0.51380 0.52341 0.52520 0.53289 0.53325 Eigenvalues --- 0.53366 0.53446 0.53693 0.53803 0.53830 Eigenvalues --- 0.53885 0.54156 0.54264 0.54999 0.55751 Eigenvalues --- 0.57979 0.65965 0.87719 0.89228 0.90144 Eigenvalues --- 0.90502 RFO step: Lambda=-7.89708171D-04 EMin= 2.17138792D-03 Quartic linear search produced a step of -0.30836. Iteration 1 RMS(Cart)= 0.04633584 RMS(Int)= 0.00029271 Iteration 2 RMS(Cart)= 0.00071665 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002210 ITry= 1 IFail=0 DXMaxC= 2.12D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53444 -0.00039 -0.00001 -0.00037 -0.00038 2.53406 R2 2.60556 0.00006 -0.00020 0.00065 0.00045 2.60601 R3 2.84928 -0.00035 0.00002 -0.00063 -0.00061 2.84867 R4 2.89905 -0.00023 -0.00024 0.00016 -0.00008 2.89897 R5 2.06195 -0.00052 -0.00120 0.00228 0.00108 2.06302 R6 2.69716 -0.00034 0.00076 -0.00248 -0.00172 2.69544 R7 2.67954 0.00038 -0.00082 0.00282 0.00200 2.68154 R8 2.91259 -0.00002 -0.00011 0.00035 0.00024 2.91283 R9 2.07482 -0.00041 -0.00072 0.00127 0.00055 2.07537 R10 2.66475 -0.00032 -0.00021 0.00005 -0.00016 2.66459 R11 2.84954 -0.00035 0.00039 -0.00165 -0.00125 2.84828 R12 2.07608 -0.00018 -0.00088 0.00206 0.00118 2.07726 R13 2.68345 0.00015 -0.00016 0.00056 0.00041 2.68385 R14 2.05000 -0.00025 -0.00052 0.00097 0.00046 2.05046 R15 2.71591 0.00059 -0.00012 0.00125 0.00112 2.71703 R16 1.83789 -0.00003 0.00004 -0.00011 -0.00006 1.83782 R17 1.83541 0.00009 0.00008 -0.00013 -0.00005 1.83536 R18 2.55054 0.00042 -0.00087 0.00305 0.00219 2.55273 R19 2.28598 -0.00023 -0.00049 0.00120 0.00070 2.28668 R20 2.71585 0.00009 -0.00036 0.00107 0.00071 2.71656 R21 2.06380 -0.00040 -0.00079 0.00146 0.00067 2.06447 R22 2.06760 -0.00030 -0.00043 0.00063 0.00020 2.06780 R23 2.06221 -0.00031 -0.00073 0.00136 0.00064 2.06285 R24 2.88687 0.00032 0.00013 0.00008 0.00022 2.88709 R25 2.07727 -0.00002 -0.00054 0.00130 0.00075 2.07803 R26 2.69686 0.00062 -0.00002 0.00076 0.00070 2.69756 R27 2.89852 -0.00013 0.00068 -0.00235 -0.00167 2.89685 R28 2.90712 -0.00228 -0.00065 -0.00077 -0.00140 2.90573 R29 2.07032 -0.00028 -0.00071 0.00132 0.00061 2.07094 R30 2.67439 -0.00126 0.00060 -0.00323 -0.00264 2.67175 R31 2.70179 -0.00152 -0.00233 0.00513 0.00279 2.70459 R32 2.92672 -0.00017 -0.00105 0.00222 0.00117 2.92789 R33 2.07583 -0.00073 -0.00073 0.00084 0.00012 2.07595 R34 2.68335 -0.00166 -0.00085 -0.00070 -0.00155 2.68181 R35 2.96755 0.00014 -0.00105 0.00294 0.00190 2.96945 R36 2.07645 -0.00034 -0.00054 0.00091 0.00037 2.07682 R37 2.66700 0.00021 -0.00016 0.00043 0.00027 2.66727 R38 2.06538 -0.00043 -0.00079 0.00137 0.00058 2.06595 R39 2.72027 -0.00159 0.00026 -0.00189 -0.00162 2.71864 R40 1.85497 -0.00172 -0.00032 -0.00053 -0.00085 1.85412 R41 1.83602 0.00061 -0.00035 0.00151 0.00116 1.83717 R42 2.51881 -0.00073 -0.00055 0.00074 0.00019 2.51901 R43 2.29068 -0.00034 -0.00059 0.00141 0.00081 2.29150 R44 1.86004 -0.00015 -0.00030 0.00055 0.00025 1.86029 R45 2.89583 -0.00041 -0.00052 -0.00007 -0.00059 2.89524 R46 2.07683 -0.00026 -0.00065 0.00134 0.00069 2.07752 R47 2.69458 -0.00038 -0.00035 0.00014 -0.00021 2.69437 R48 2.87968 -0.00108 -0.00071 -0.00025 -0.00096 2.87872 R49 2.93565 -0.00086 0.00027 -0.00200 -0.00173 2.93392 R50 2.06673 -0.00013 -0.00073 0.00180 0.00107 2.06780 R51 2.68664 -0.00088 -0.00100 0.00166 0.00066 2.68730 R52 2.66273 -0.00131 -0.00048 -0.00063 -0.00111 2.66162 R53 2.91165 0.00010 0.00090 -0.00200 -0.00109 2.91056 R54 2.07603 -0.00026 -0.00082 0.00173 0.00090 2.07693 R55 2.67884 -0.00004 0.00006 -0.00033 -0.00027 2.67857 R56 2.96612 0.00425 0.00163 0.00403 0.00566 2.97178 R57 2.06754 -0.00072 -0.00098 0.00160 0.00062 2.06816 R58 2.69681 -0.00022 -0.00049 0.00081 0.00032 2.69712 R59 2.05473 0.00013 -0.00018 0.00086 0.00068 2.05542 R60 2.71086 -0.00261 -0.00143 0.00014 -0.00128 2.70957 R61 1.84102 -0.00001 -0.00008 0.00021 0.00012 1.84114 R62 1.84814 -0.00141 -0.00011 -0.00082 -0.00092 1.84721 R63 2.51984 0.00050 -0.00023 0.00105 0.00081 2.52065 R64 2.29941 -0.00034 -0.00064 0.00160 0.00097 2.30038 R65 2.73062 -0.00024 0.00006 -0.00046 -0.00040 2.73022 R66 2.05949 -0.00041 -0.00076 0.00134 0.00057 2.06007 R67 2.06525 -0.00035 -0.00059 0.00098 0.00039 2.06564 R68 2.06475 -0.00034 -0.00062 0.00109 0.00047 2.06521 R69 2.94256 -0.00092 0.00002 -0.00186 -0.00184 2.94072 R70 2.07258 -0.00020 -0.00095 0.00232 0.00138 2.07395 R71 2.66873 0.00036 -0.00038 0.00077 0.00039 2.66912 R72 2.91113 -0.00057 -0.00016 -0.00059 -0.00075 2.91037 R73 2.94886 -0.00016 0.00028 -0.00130 -0.00102 2.94784 R74 2.07100 -0.00028 -0.00087 0.00196 0.00108 2.07208 R75 2.70424 0.00080 -0.00042 0.00180 0.00138 2.70563 R76 2.62366 -0.00063 0.00039 -0.00182 -0.00143 2.62223 R77 2.90371 -0.00032 -0.00030 0.00109 0.00079 2.90450 R78 2.07786 0.00004 -0.00024 0.00076 0.00052 2.07838 R79 2.69067 0.00030 -0.00053 0.00175 0.00122 2.69190 R80 2.91085 -0.00246 -0.00154 -0.00004 -0.00158 2.90928 R81 2.07164 -0.00030 -0.00084 0.00175 0.00091 2.07255 R82 2.66755 0.00034 0.00030 -0.00071 -0.00040 2.66714 R83 2.07164 -0.00029 -0.00081 0.00165 0.00084 2.07248 R84 1.84205 0.00006 0.00007 -0.00012 -0.00005 1.84200 R85 1.83470 -0.00009 0.00027 -0.00078 -0.00051 1.83418 R86 1.84415 -0.00008 0.00014 -0.00029 -0.00015 1.84400 R87 2.52490 -0.00004 -0.00058 0.00146 0.00089 2.52579 R88 2.29954 -0.00047 -0.00044 0.00099 0.00055 2.30009 R89 2.72444 -0.00024 0.00022 -0.00085 -0.00063 2.72381 R90 2.06488 -0.00036 -0.00064 0.00110 0.00046 2.06533 R91 2.06744 -0.00033 -0.00060 0.00105 0.00045 2.06789 R92 2.05991 -0.00044 -0.00076 0.00128 0.00052 2.06043 A1 2.16603 -0.00008 0.00011 -0.00069 -0.00059 2.16544 A2 2.11024 -0.00064 -0.00046 -0.00044 -0.00090 2.10934 A3 2.00670 0.00071 0.00031 0.00113 0.00144 2.00814 A4 1.95123 0.00001 0.00032 -0.00102 -0.00070 1.95053 A5 1.97663 -0.00031 -0.00046 0.00064 0.00017 1.97680 A6 1.84185 0.00005 -0.00056 0.00130 0.00074 1.84259 A7 1.83288 0.00026 0.00009 0.00109 0.00118 1.83406 A8 1.93297 -0.00027 0.00070 -0.00331 -0.00261 1.93036 A9 1.93043 0.00025 -0.00004 0.00113 0.00109 1.93152 A10 1.92273 0.00014 -0.00061 0.00229 0.00169 1.92441 A11 1.87985 -0.00009 0.00023 -0.00133 -0.00110 1.87875 A12 1.92242 0.00000 -0.00042 0.00125 0.00083 1.92325 A13 1.89450 0.00001 -0.00021 0.00106 0.00085 1.89534 A14 1.98551 -0.00009 0.00082 -0.00298 -0.00216 1.98335 A15 1.85458 0.00003 0.00019 -0.00035 -0.00016 1.85442 A16 1.91525 -0.00001 -0.00103 0.00298 0.00194 1.91719 A17 1.88845 0.00001 0.00016 0.00020 0.00036 1.88881 A18 1.96668 0.00007 0.00041 -0.00140 -0.00099 1.96569 A19 1.91269 0.00010 -0.00020 0.00101 0.00081 1.91350 A20 1.95839 -0.00015 0.00033 -0.00164 -0.00131 1.95709 A21 1.81851 -0.00001 0.00040 -0.00126 -0.00086 1.81764 A22 2.14562 -0.00002 -0.00022 0.00067 0.00045 2.14607 A23 2.06908 0.00000 -0.00011 0.00026 0.00015 2.06923 A24 2.06845 0.00002 0.00033 -0.00094 -0.00061 2.06784 A25 2.03283 0.00025 0.00020 0.00023 0.00043 2.03326 A26 2.05529 -0.00046 0.00032 -0.00139 -0.00107 2.05422 A27 1.86426 -0.00020 -0.00075 0.00108 0.00033 1.86460 A28 1.88122 -0.00005 0.00011 -0.00045 -0.00034 1.88088 A29 2.09406 0.00076 0.00032 0.00231 0.00247 2.09653 A30 2.10708 -0.00105 -0.00020 -0.00205 -0.00240 2.10469 A31 2.08191 0.00031 -0.00018 0.00027 -0.00005 2.08186 A32 2.15674 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0.30050 -0.00003 0.00864 -0.02561 -0.01696 0.28354 D106 0.26589 0.00013 0.00649 -0.01871 -0.01222 0.25367 D107 2.34075 0.00065 0.00724 -0.02021 -0.01296 2.32779 D108 -1.82677 0.00001 0.00613 -0.01963 -0.01350 -1.84026 D109 2.29237 -0.00086 0.01247 -0.04965 -0.03719 2.25518 D110 0.11324 -0.00004 0.01474 -0.05141 -0.03666 0.07658 D111 -1.98675 -0.00023 0.01343 -0.04966 -0.03622 -2.02297 D112 2.28353 -0.00035 -0.00009 0.00135 0.00124 2.28477 D113 -1.93576 -0.00035 0.00009 0.00261 0.00270 -1.93306 D114 0.19741 0.00046 0.00249 0.00379 0.00630 0.20370 D115 -0.08052 0.00077 0.00225 0.02874 0.03099 -0.04953 D116 3.13059 -0.00039 -0.00248 -0.00056 -0.00305 3.12754 D117 -3.04852 0.00131 -0.00009 0.00849 0.00840 -3.04012 D118 1.16859 -0.00042 -0.00414 0.00742 0.00329 1.17188 D119 -0.96020 -0.00007 -0.00400 0.00992 0.00592 -0.95428 D120 1.14881 0.00089 -0.00108 0.00742 0.00634 1.15515 D121 -0.91727 -0.00084 -0.00513 0.00636 0.00123 -0.91604 D122 -3.04606 -0.00049 -0.00499 0.00886 0.00386 -3.04220 D123 -0.99471 0.00127 -0.00040 0.00959 0.00918 -0.98553 D124 -3.06079 -0.00046 -0.00445 0.00852 0.00407 -3.05672 D125 1.09360 -0.00011 -0.00431 0.01102 0.00671 1.10031 D126 1.31012 0.00064 0.00122 -0.00090 0.00033 1.31045 D127 -0.75582 0.00017 0.00064 -0.00167 -0.00103 -0.75686 D128 -2.82112 0.00022 0.00051 -0.00271 -0.00219 -2.82331 D129 2.31422 0.00002 -0.00636 0.01532 0.00895 2.32317 D130 -0.88169 0.00044 0.00905 -0.00053 0.00854 -0.87315 D131 -1.89676 -0.00001 -0.00657 0.01599 0.00941 -1.88734 D132 1.19052 0.00041 0.00884 0.00015 0.00900 1.19952 D133 0.20560 -0.00007 -0.00596 0.01691 0.01094 0.21654 D134 -2.99031 0.00035 0.00946 0.00106 0.01053 -2.97978 D135 1.57274 -0.00014 0.00382 -0.00366 0.00016 1.57289 D136 -0.49222 -0.00022 0.00350 -0.00532 -0.00182 -0.49404 D137 -2.61836 0.00015 0.00348 -0.00223 0.00126 -2.61710 D138 -0.47035 -0.00109 0.00233 -0.00460 -0.00228 -0.47263 D139 -2.53531 -0.00117 0.00201 -0.00626 -0.00426 -2.53956 D140 1.62174 -0.00080 0.00199 -0.00317 -0.00118 1.62056 D141 -2.60447 0.00075 0.00449 0.00144 0.00592 -2.59855 D142 1.61376 0.00067 0.00416 -0.00022 0.00394 1.61770 D143 -0.51238 0.00104 0.00415 0.00287 0.00702 -0.50536 D144 -0.55341 0.00017 0.00052 -0.00098 -0.00046 -0.55387 D145 -2.65858 -0.00053 -0.00131 -0.00236 -0.00368 -2.66225 D146 1.55619 0.00011 0.00004 -0.00500 -0.00497 1.55122 D147 -2.37229 -0.00056 -0.01253 -0.00138 -0.01390 -2.38620 D148 -0.25916 -0.00007 -0.01109 0.00149 -0.00958 -0.26874 D149 1.75009 -0.00116 -0.01232 0.00108 -0.01126 1.73883 D150 0.76131 0.00060 -0.00661 0.01041 0.00380 0.76510 D151 2.84482 0.00015 -0.00814 0.01051 0.00238 2.84719 D152 -1.41217 -0.00174 -0.01029 0.00309 -0.00720 -1.41936 D153 2.83131 0.00083 -0.00586 0.01011 0.00425 2.83556 D154 -1.36837 0.00038 -0.00738 0.01021 0.00283 -1.36554 D155 0.65783 -0.00151 -0.00953 0.00279 -0.00674 0.65109 D156 -1.38461 0.00097 -0.00621 0.01078 0.00456 -1.38005 D157 0.69890 0.00052 -0.00774 0.01088 0.00314 0.70204 D158 2.72510 -0.00136 -0.00989 0.00346 -0.00643 2.71867 D159 1.03905 0.00003 0.00151 -0.00111 0.00040 1.03945 D160 -3.08173 0.00005 0.00229 -0.00239 -0.00010 -3.08183 D161 -1.05596 0.00025 0.00145 0.00143 0.00288 -1.05308 D162 -2.10577 0.00051 0.00772 -0.01098 -0.00326 -2.10903 D163 -0.06959 -0.00036 0.00722 -0.01104 -0.00382 -0.07341 D164 2.05068 -0.00025 0.00678 -0.01466 -0.00788 2.04280 D165 2.12689 0.00070 0.01057 -0.01227 -0.00171 2.12518 D166 -2.12012 -0.00018 0.01007 -0.01234 -0.00227 -2.12239 D167 0.00015 -0.00007 0.00962 -0.01596 -0.00633 -0.00618 D168 0.07822 0.00000 0.01039 -0.01039 -0.00001 0.07821 D169 2.11440 -0.00087 0.00989 -0.01045 -0.00056 2.11383 D170 -2.04852 -0.00077 0.00944 -0.01408 -0.00463 -2.05314 D171 1.74170 0.00041 0.00865 0.00775 0.01640 1.75810 D172 -0.46883 0.00114 0.00614 0.00692 0.01304 -0.45579 D173 -2.53419 -0.00032 0.00555 0.00528 0.01085 -2.52334 D174 2.75288 0.00139 0.01631 0.00723 0.02354 2.77642 D175 -1.42581 0.00171 0.01659 0.00572 0.02231 -1.40350 D176 0.67890 0.00046 0.01369 0.00512 0.01881 0.69771 D177 3.12389 0.00017 0.00779 -0.00777 -0.00002 3.12387 D178 0.03747 -0.00021 -0.00786 0.00818 0.00036 0.03783 D179 3.13453 0.00001 -0.00060 0.00206 0.00145 3.13598 D180 -1.05722 -0.00001 -0.00060 0.00192 0.00132 -1.05590 D181 1.04933 0.00002 -0.00078 0.00264 0.00187 1.05119 D182 -2.49752 -0.00138 0.00084 -0.00551 -0.00467 -2.50219 D183 1.65171 0.00091 0.00472 -0.00201 0.00270 1.65441 D184 -0.43377 0.00018 0.00314 -0.00373 -0.00058 -0.43436 D185 1.77094 -0.00153 0.00007 -0.00534 -0.00528 1.76566 D186 -0.36301 0.00077 0.00394 -0.00184 0.00210 -0.36092 D187 -2.44850 0.00004 0.00237 -0.00355 -0.00119 -2.44968 D188 -0.48656 -0.00121 0.00131 -0.00468 -0.00337 -0.48994 D189 -2.62052 0.00109 0.00518 -0.00118 0.00400 -2.61652 D190 1.57719 0.00036 0.00361 -0.00290 0.00072 1.57790 D191 -0.74699 -0.00044 -0.00264 0.00066 -0.00199 -0.74897 D192 -2.78982 -0.00032 -0.00280 0.00034 -0.00246 -2.79229 D193 1.48958 -0.00085 -0.00453 0.00167 -0.00286 1.48672 D194 2.32277 0.00008 -0.00203 0.01648 0.01446 2.33723 D195 -0.83276 -0.00036 -0.00532 0.00153 -0.00378 -0.83655 D196 -1.92582 0.00000 -0.00217 0.01755 0.01538 -1.91043 D197 1.20183 -0.00044 -0.00546 0.00260 -0.00286 1.19897 D198 0.07276 0.00057 -0.00043 0.01599 0.01556 0.08832 D199 -3.08278 0.00013 -0.00372 0.00104 -0.00268 -3.08546 D200 1.70197 0.00008 0.00391 -0.00637 -0.00245 1.69952 D201 -0.38883 0.00003 0.00499 -0.00993 -0.00494 -0.39377 D202 -2.50841 0.00008 0.00541 -0.00896 -0.00355 -2.51195 D203 -0.42174 0.00040 0.00337 -0.00526 -0.00190 -0.42365 D204 -2.51255 0.00035 0.00444 -0.00882 -0.00439 -2.51694 D205 1.65106 0.00041 0.00486 -0.00785 -0.00299 1.64807 D206 -2.50511 -0.00005 0.00334 -0.00508 -0.00174 -2.50685 D207 1.68727 -0.00010 0.00442 -0.00864 -0.00422 1.68305 D208 -0.43231 -0.00005 0.00484 -0.00767 -0.00283 -0.43514 D209 1.18266 -0.00043 -0.00152 0.00261 0.00108 1.18374 D210 -0.95689 -0.00012 -0.00156 0.00275 0.00118 -0.95570 D211 -2.97841 -0.00041 -0.00161 0.00160 -0.00002 -2.97842 D212 1.01399 -0.00010 0.00476 -0.02304 -0.01828 0.99571 D213 3.13723 -0.00045 0.00386 -0.02137 -0.01751 3.11972 D214 -1.08961 -0.00046 0.00405 -0.02083 -0.01678 -1.10639 D215 -0.62249 -0.00025 -0.00133 0.00463 0.00330 -0.61919 D216 1.41063 0.00026 0.00132 0.00594 0.00726 1.41789 D217 -2.84480 0.00126 0.00410 0.00612 0.01021 -2.83459 D218 1.46785 -0.00055 -0.00260 0.00807 0.00547 1.47333 D219 -2.78221 -0.00005 0.00005 0.00938 0.00944 -2.77277 D220 -0.75446 0.00096 0.00283 0.00956 0.01239 -0.74207 D221 -2.73368 -0.00046 -0.00273 0.00770 0.00497 -2.72872 D222 -0.70056 0.00004 -0.00008 0.00901 0.00893 -0.69163 D223 1.32719 0.00105 0.00270 0.00919 0.01188 1.33907 D224 1.20544 0.00043 -0.01505 0.05389 0.03884 1.24428 D225 -2.96039 0.00031 -0.01380 0.05288 0.03908 -2.92131 D226 -0.89699 0.00063 -0.01419 0.05381 0.03962 -0.85738 D227 -1.05963 -0.00063 -0.00186 -0.00051 -0.00237 -1.06200 D228 1.03451 -0.00001 -0.00219 -0.00100 -0.00318 1.03133 D229 3.12423 0.00039 0.00039 0.00057 0.00097 3.12520 D230 -3.08854 -0.00060 -0.00401 -0.00198 -0.00600 -3.09454 D231 -0.99441 0.00003 -0.00433 -0.00247 -0.00681 -1.00121 D232 1.09531 0.00042 -0.00175 -0.00090 -0.00265 1.09266 D233 1.16805 -0.00059 -0.00497 -0.00281 -0.00779 1.16026 D234 -3.02100 0.00003 -0.00529 -0.00330 -0.00860 -3.02960 D235 -0.93128 0.00043 -0.00271 -0.00173 -0.00444 -0.93572 D236 0.93288 0.00014 0.00457 0.00318 0.00775 0.94063 D237 -1.27145 0.00059 0.00808 0.00436 0.01243 -1.25902 D238 2.97081 0.00058 0.00696 0.00353 0.01048 2.98129 D239 3.11289 -0.00020 -0.00152 -0.00836 -0.00987 3.10303 D240 -0.01458 0.00026 0.00183 0.00676 0.00858 -0.00599 D241 -0.95356 -0.00006 0.00027 -0.00131 -0.00104 -0.95460 D242 1.15520 0.00000 0.00020 -0.00095 -0.00075 1.15445 D243 -3.04623 -0.00003 0.00027 -0.00120 -0.00093 -3.04716 Item Value Threshold Converged? Maximum Force 0.004341 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.211628 0.001800 NO RMS Displacement 0.046361 0.001200 NO Predicted change in Energy=-6.268615D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:16:57 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.310725 -0.099646 -0.533982 2 6 0 5.458840 0.237467 0.931732 3 6 0 5.594752 1.745908 0.687814 4 6 0 5.993771 2.016048 -0.776332 5 6 0 7.044244 1.026571 -1.211341 6 1 0 6.393617 2.118408 1.342938 7 1 0 5.097859 1.903150 -1.403164 8 1 0 7.602709 1.230396 -2.119042 9 1 0 5.268816 0.013058 1.983089 10 8 0 6.637943 -0.494813 0.603103 11 8 0 4.368165 -0.181859 0.126637 12 8 0 4.416606 2.411249 1.084685 13 1 0 3.675743 1.956107 0.649035 14 8 0 6.401605 3.359168 -0.992583 15 1 0 7.207548 3.511565 -0.472471 16 6 0 8.377885 -1.052911 -1.008175 17 8 0 9.063165 -1.801335 -0.116524 18 8 0 8.642065 -1.145323 -2.185424 19 6 0 9.111893 -1.520380 1.292454 20 1 0 10.040947 -1.978166 1.639993 21 1 0 9.142785 -0.444113 1.487490 22 1 0 8.258478 -1.962843 1.809685 23 6 0 2.408660 -1.110153 1.209014 24 6 0 1.275064 -0.774309 -0.918199 25 6 0 1.868916 -2.165388 -1.194944 26 6 0 3.380200 -2.181038 -0.853867 27 6 0 3.714339 -1.413775 0.476114 28 1 0 1.922182 -2.068600 1.441253 29 1 0 1.800568 -2.350619 -2.275600 30 1 0 3.641942 -3.238360 -0.707669 31 1 0 4.373678 -2.009846 1.112651 32 1 0 1.694971 -0.068079 -1.643387 33 8 0 1.568474 -0.304594 0.382643 34 8 0 -0.137336 -0.689028 -1.133142 35 8 0 1.218326 -3.190910 -0.460760 36 1 0 0.389181 -3.409519 -0.937623 37 8 0 4.074325 -1.654600 -1.964394 38 1 0 4.669432 -0.961706 -1.631376 39 6 0 2.585483 -0.357777 2.532870 40 8 0 1.691884 0.594617 2.799923 41 8 0 3.475712 -0.653460 3.301298 42 6 0 -2.049360 0.084408 0.059284 43 6 0 -3.789358 -0.946211 -1.189536 44 6 0 -3.316656 -2.237816 -0.469281 45 6 0 -1.783965 -2.385646 -0.434302 46 6 0 -1.032002 -1.054128 -0.067324 47 1 0 -2.686470 -0.111086 0.933642 48 1 0 -3.715443 -3.096191 -1.027946 49 1 0 -1.577511 -3.133927 0.337202 50 1 0 -0.482851 -1.164679 0.865017 51 1 0 -3.938783 -1.127498 -2.258252 52 8 0 -2.832212 0.103950 -1.132215 53 8 0 -4.994358 -0.532581 -0.588981 54 8 0 -3.751705 -2.273046 0.879283 55 1 0 -4.724753 -2.234975 0.848153 56 8 0 -1.296286 -2.912759 -1.667745 57 1 0 -0.952242 -2.144162 -2.164134 58 6 0 -1.374702 1.429329 0.297264 59 8 0 -1.847189 2.404573 -0.480467 60 8 0 -0.530929 1.596442 1.158633 61 6 0 -1.258423 3.708793 -0.281153 62 1 0 -1.759701 4.359769 -0.997640 63 1 0 -1.427532 4.048280 0.744027 64 1 0 -0.183894 3.669462 -0.476582 65 6 0 -7.397072 -0.205283 -0.674392 66 6 0 -6.814542 1.843369 0.399581 67 6 0 -5.823280 2.309269 -0.711149 68 6 0 -5.845651 1.354937 -1.915766 69 6 0 -6.053581 -0.098389 -1.452368 70 1 0 -8.169687 -0.525918 -1.384843 71 1 0 -4.806440 2.329471 -0.292510 72 1 0 -6.712535 1.631592 -2.527997 73 1 0 -6.082487 -0.755477 -2.329961 74 1 0 -6.297892 1.274195 1.181514 75 8 0 -7.847049 1.039556 -0.181570 76 8 0 -7.418526 2.924351 1.025830 77 1 0 -7.853293 3.425899 0.311999 78 8 0 -6.185403 3.598569 -1.196683 79 1 0 -5.977741 4.233417 -0.492464 80 8 0 -4.717246 1.494647 -2.751953 81 1 0 -3.916839 1.399387 -2.201986 82 6 0 -7.339319 -1.308958 0.398215 83 8 0 -7.830416 -0.905249 1.573935 84 8 0 -6.923726 -2.431678 0.178573 85 1 0 1.046310 0.716881 2.066863 86 6 0 -7.856982 -1.898620 2.618004 87 1 0 -8.393972 -2.789333 2.282201 88 1 0 -6.838410 -2.178377 2.903835 89 1 0 -8.371337 -1.423079 3.453544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1343595 0.0229805 0.0218470 Leave Link 202 at Thu Mar 27 11:16:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7791.4415751582 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:16:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 730 734 736 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:16:59 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:16:59 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.001361 0.002807 -0.000527 Rot= 1.000000 -0.000330 -0.000020 -0.000318 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86139742425 Leave Link 401 at Thu Mar 27 11:17:05 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95263931803 DIIS: error= 1.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95263931803 IErMin= 1 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-03 BMatP= 4.86D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.351 Goal= None Shift= 0.000 GapD= 1.351 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.48D-04 MaxDP=1.14D-02 OVMax= 1.36D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.48D-04 CP: 1.00D+00 E= -2856.96137701858 Delta-E= -0.008737700551 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96137701858 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-05 BMatP= 4.86D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.541D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.540D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=2.15D-03 DE=-8.74D-03 OVMax= 2.89D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 1.06D+00 E= -2856.96137274512 Delta-E= 0.000004273457 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96137701858 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 9.56D-05 IDIUse=3 WtCom= 3.63D-01 WtEn= 6.37D-01 Coeff-Com: -0.463D-01 0.645D+00 0.401D+00 Coeff-En: 0.000D+00 0.511D+00 0.489D+00 Coeff: -0.168D-01 0.560D+00 0.457D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=2.36D-03 DE= 4.27D-06 OVMax= 2.91D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 1.08D+00 3.91D-01 E= -2856.96147802206 Delta-E= -0.000105276931 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96147802206 IErMin= 4 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 9.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.184D-01 0.211D+00 0.321D+00 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.217D+00 0.783D+00 Coeff: -0.183D-01 0.210D+00 0.321D+00 0.487D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=8.04D-04 DE=-1.05D-04 OVMax= 1.14D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96138398819 Delta-E= 0.000094033867 Rises=F Damp=F DIIS: error= 6.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96138398819 IErMin= 1 ErrMin= 6.66D-05 ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-06 BMatP= 8.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=8.04D-04 DE= 9.40D-05 OVMax= 4.78D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.96138743133 Delta-E= -0.000003443145 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96138743133 IErMin= 2 ErrMin= 5.84D-05 ErrMax= 5.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 8.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D+00 0.575D+00 Coeff: 0.425D+00 0.575D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=4.39D-04 DE=-3.44D-06 OVMax= 6.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 9.79D-01 E= -2856.96138924701 Delta-E= -0.000001815673 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96138924701 IErMin= 3 ErrMin= 5.38D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-01 0.431D+00 0.542D+00 Coeff: 0.262D-01 0.431D+00 0.542D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.50D-04 DE=-1.82D-06 OVMax= 3.48D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.98D-07 CP: 1.00D+00 9.94D-01 6.18D-01 E= -2856.96139159702 Delta-E= -0.000002350016 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96139159702 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-02 0.250D+00 0.351D+00 0.404D+00 Coeff: -0.512D-02 0.250D+00 0.351D+00 0.404D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=4.32D-05 DE=-2.35D-06 OVMax= 6.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 9.96D-01 6.07D-01 4.38D-01 E= -2856.96139179842 Delta-E= -0.000000201395 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96139179842 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02 0.127D+00 0.180D+00 0.221D+00 0.474D+00 Coeff: -0.335D-02 0.127D+00 0.180D+00 0.221D+00 0.474D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.48D-08 MaxDP=6.21D-06 DE=-2.01D-07 OVMax= 4.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.63D-08 CP: 1.00D+00 9.96D-01 6.05D-01 4.36D-01 7.28D-01 E= -2856.96139180115 Delta-E= -0.000000002736 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96139180115 IErMin= 6 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 3.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-03 0.236D-01 0.336D-01 0.447D-01 0.192D+00 0.706D+00 Coeff: -0.755D-03 0.236D-01 0.336D-01 0.447D-01 0.192D+00 0.706D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.28D-06 DE=-2.74D-09 OVMax= 1.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 9.96D-01 6.05D-01 4.38D-01 7.59D-01 CP: 9.15D-01 E= -2856.96139180134 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96139180134 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-04-0.825D-03-0.963D-03 0.734D-03 0.578D-01 0.408D+00 Coeff-Com: 0.535D+00 Coeff: -0.648D-04-0.825D-03-0.963D-03 0.734D-03 0.578D-01 0.408D+00 Coeff: 0.535D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=8.60D-07 DE=-1.87D-10 OVMax= 1.40D-06 SCF Done: E(RB3LYP) = -2856.96139180 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0087 KE= 2.832421286891D+03 PE=-2.227411918760D+04 EE= 8.793294933748D+03 Leave Link 502 at Thu Mar 27 11:20:01 2014, MaxMem= 1048576000 cpu: 1403.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:20:01 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:20:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:20:56 2014, MaxMem= 1048576000 cpu: 436.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.98536691D+00 4.04879570D-01 8.71978517D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255108 -0.000928374 0.000198860 2 6 0.000655137 -0.000531367 0.001426687 3 6 -0.000042311 0.000035602 0.000044796 4 6 -0.000232386 -0.000439643 -0.000101525 5 6 0.000254562 -0.000024067 -0.000563497 6 1 -0.000430983 -0.000180647 -0.000417980 7 1 0.000514959 0.000066750 0.000241595 8 1 -0.000251431 -0.000173915 0.000347353 9 1 -0.000121720 0.000338779 -0.001119313 10 8 0.000064388 0.000432154 -0.000148254 11 8 -0.000445711 0.000074079 -0.000013149 12 8 0.000190420 -0.000133556 0.000271752 13 1 0.000043782 0.000051152 -0.000190283 14 8 -0.000135554 0.000401218 0.000052919 15 1 0.000180993 -0.000122470 -0.000086130 16 6 0.002378754 0.001631022 -0.000462152 17 8 -0.001232239 -0.000186788 0.000113382 18 8 -0.000841860 -0.000387852 0.000682063 19 6 0.000042006 0.000182988 -0.000178337 20 1 -0.000547371 0.000224092 -0.000230778 21 1 -0.000100986 -0.000415373 -0.000005481 22 1 0.000284767 0.000112198 -0.000107085 23 6 -0.001072543 -0.000955978 0.000766099 24 6 -0.001045559 -0.000526858 0.000754261 25 6 0.000087571 -0.000655279 -0.000380655 26 6 -0.000158110 -0.001221972 -0.000489682 27 6 0.000644589 0.000035896 0.000702970 28 1 -0.000069399 0.000384691 -0.000320160 29 1 -0.000283639 0.000331447 0.000659485 30 1 -0.000227958 0.000524932 -0.000347488 31 1 -0.000500139 0.000299471 -0.000480164 32 1 -0.000765024 0.000014250 0.000559684 33 8 0.000472434 0.000884601 -0.001698130 34 8 0.000236928 0.000341073 0.000558721 35 8 -0.000248143 0.000121144 0.000881036 36 1 0.000756281 0.001263026 0.000073759 37 8 0.000405836 -0.000502382 0.000290790 38 1 -0.000046603 0.000629652 0.000023631 39 6 0.001512051 0.000503272 0.000081319 40 8 -0.000459199 -0.000846319 0.000511757 41 8 -0.001289253 0.000127315 -0.000049764 42 6 -0.000078104 -0.000221562 -0.000051463 43 6 -0.000370715 -0.000237949 -0.001115822 44 6 -0.000400799 -0.000153128 -0.000307055 45 6 0.000841907 -0.001224023 0.000615842 46 6 0.001815617 -0.000118649 -0.001026877 47 1 0.000106295 0.000386859 -0.000445800 48 1 0.000160813 0.000474013 0.000274118 49 1 -0.000115018 0.000329480 -0.000881953 50 1 0.000094163 0.000023644 -0.000020618 51 1 -0.000001528 0.000111083 0.000653612 52 8 0.000176311 0.000255681 0.000380445 53 8 -0.000282569 -0.000231424 0.000540276 54 8 -0.000155396 0.000088542 0.000112211 55 1 -0.000001006 0.000151682 -0.000023895 56 8 -0.000664318 0.000497638 -0.000369666 57 1 -0.000194062 -0.000375878 0.000419204 58 6 0.000162361 0.000497816 0.001520546 59 8 -0.000121959 -0.000207551 -0.000373449 60 8 -0.000515612 -0.001066296 -0.000881278 61 6 0.000078635 0.000209499 -0.000037352 62 1 0.000362657 -0.000294478 0.000399684 63 1 0.000113012 -0.000145322 -0.000454433 64 1 -0.000505996 0.000118225 0.000112083 65 6 -0.000309763 -0.000010163 -0.000525811 66 6 -0.000071664 0.000412298 0.001000982 67 6 0.000412133 -0.000609665 -0.000151715 68 6 -0.000591143 0.000196379 0.000069989 69 6 0.000028859 -0.000209988 -0.000825496 70 1 0.000646263 0.000051353 0.000365632 71 1 -0.000609185 0.000112326 0.000060557 72 1 0.000480788 0.000061988 0.000433414 73 1 -0.000117233 0.000272525 0.000530542 74 1 -0.000136461 0.000316405 -0.000526532 75 8 0.000185805 -0.000423723 -0.000057616 76 8 -0.000135760 -0.000803729 -0.000040672 77 1 0.000558961 0.000439168 -0.000246269 78 8 -0.000830003 0.000276689 0.000344290 79 1 0.000489796 0.000120686 -0.000332392 80 8 0.000196642 -0.000450439 -0.000285821 81 1 0.000157725 0.000091231 -0.000073487 82 6 -0.000190605 -0.001241800 0.000269195 83 8 0.000198028 0.000081350 -0.000158431 84 8 0.000232175 0.001212725 -0.000103033 85 1 0.000858919 0.000380415 -0.000439167 86 6 0.000075473 -0.000031366 0.000098508 87 1 0.000221773 0.000393951 0.000206822 88 1 -0.000479789 0.000063391 -0.000090846 89 1 0.000301343 -0.000347871 -0.000413915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378754 RMS 0.000534478 Leave Link 716 at Thu Mar 27 11:20:56 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002303280 RMS 0.000435249 Search for a local minimum. Step number 14 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43525D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -6.08D-04 DEPred=-6.27D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.0091D+00 6.3610D-01 Trust test= 9.69D-01 RLast= 2.12D-01 DXMaxT set to 6.36D-01 ITU= 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00197 0.00311 0.00339 0.00412 0.00470 Eigenvalues --- 0.00494 0.00553 0.00590 0.00631 0.00675 Eigenvalues --- 0.00848 0.00922 0.00987 0.01041 0.01046 Eigenvalues --- 0.01115 0.01265 0.01272 0.01278 0.01310 Eigenvalues --- 0.01326 0.01385 0.01413 0.01438 0.01446 Eigenvalues --- 0.01465 0.01477 0.01489 0.01519 0.01544 Eigenvalues --- 0.01551 0.01585 0.01610 0.01694 0.01860 Eigenvalues --- 0.01948 0.02074 0.02187 0.02194 0.02215 Eigenvalues --- 0.02306 0.02695 0.02797 0.02955 0.03117 Eigenvalues --- 0.03408 0.03478 0.03664 0.03711 0.03839 Eigenvalues --- 0.04020 0.04336 0.04408 0.04461 0.04478 Eigenvalues --- 0.04568 0.04731 0.04767 0.04853 0.04882 Eigenvalues --- 0.04939 0.04965 0.05045 0.05129 0.05159 Eigenvalues --- 0.05177 0.05229 0.05300 0.05481 0.05489 Eigenvalues --- 0.05710 0.05848 0.05936 0.05975 0.06267 Eigenvalues --- 0.06324 0.06376 0.06492 0.06665 0.06764 Eigenvalues --- 0.06842 0.06882 0.06994 0.07082 0.07102 Eigenvalues --- 0.07247 0.07297 0.07447 0.07703 0.07767 Eigenvalues --- 0.07976 0.08282 0.08439 0.09156 0.09325 Eigenvalues --- 0.09490 0.09640 0.10088 0.10229 0.10266 Eigenvalues --- 0.10379 0.10698 0.10720 0.10723 0.11078 Eigenvalues --- 0.11380 0.11956 0.12479 0.12907 0.13357 Eigenvalues --- 0.13573 0.15450 0.15659 0.15820 0.15892 Eigenvalues --- 0.15942 0.15955 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16013 Eigenvalues --- 0.16046 0.16053 0.16238 0.16358 0.16940 Eigenvalues --- 0.17149 0.17577 0.17915 0.18000 0.18656 Eigenvalues --- 0.19001 0.19087 0.19189 0.19620 0.19738 Eigenvalues --- 0.19987 0.20259 0.20525 0.20919 0.21237 Eigenvalues --- 0.21552 0.21817 0.23672 0.23783 0.24752 Eigenvalues --- 0.24938 0.24966 0.24980 0.24994 0.24997 Eigenvalues --- 0.24999 0.25009 0.25057 0.25193 0.25816 Eigenvalues --- 0.25828 0.26216 0.26555 0.26810 0.27024 Eigenvalues --- 0.27203 0.27498 0.27649 0.27686 0.27942 Eigenvalues --- 0.28046 0.28270 0.28482 0.29018 0.29737 Eigenvalues --- 0.30348 0.30420 0.30440 0.30486 0.30525 Eigenvalues --- 0.30588 0.30664 0.30714 0.30776 0.30791 Eigenvalues --- 0.30815 0.30881 0.30945 0.30997 0.31036 Eigenvalues --- 0.31064 0.31086 0.31179 0.31477 0.31604 Eigenvalues --- 0.31667 0.31772 0.31793 0.31810 0.31882 Eigenvalues --- 0.31942 0.31954 0.31959 0.32107 0.32411 Eigenvalues --- 0.33491 0.33830 0.36765 0.37768 0.38756 Eigenvalues --- 0.39048 0.39436 0.40438 0.40699 0.40761 Eigenvalues --- 0.40858 0.40966 0.41560 0.41606 0.41680 Eigenvalues --- 0.41831 0.42348 0.42620 0.42848 0.43002 Eigenvalues --- 0.43149 0.43425 0.43488 0.43836 0.44294 Eigenvalues --- 0.44693 0.45141 0.45908 0.46486 0.48928 Eigenvalues --- 0.51524 0.52326 0.52521 0.53308 0.53360 Eigenvalues --- 0.53412 0.53510 0.53708 0.53800 0.53832 Eigenvalues --- 0.53889 0.54148 0.54261 0.54710 0.55338 Eigenvalues --- 0.58674 0.65819 0.88098 0.89217 0.90166 Eigenvalues --- 0.90495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.48236664D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 6.08D-04 SmlDif= 1.00D-05 RMS Error= 0.1628739869D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.01769 -0.01769 Iteration 1 RMS(Cart)= 0.11396561 RMS(Int)= 0.00170755 Iteration 2 RMS(Cart)= 0.00573192 RMS(Int)= 0.00016331 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00016325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016325 ITry= 1 IFail=0 DXMaxC= 6.75D-01 DCOld= 1.00D+10 DXMaxT= 6.36D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53406 -0.00027 -0.00001 -0.00112 -0.00111 2.53295 R2 2.60601 -0.00002 0.00001 0.00088 0.00092 2.60693 R3 2.84867 -0.00068 -0.00001 -0.00185 -0.00186 2.84681 R4 2.89897 -0.00009 0.00000 -0.00023 -0.00025 2.89872 R5 2.06302 -0.00113 0.00002 -0.00152 -0.00150 2.06153 R6 2.69544 -0.00020 -0.00003 -0.00422 -0.00424 2.69120 R7 2.68154 0.00015 0.00004 0.00492 0.00496 2.68650 R8 2.91283 0.00008 0.00000 0.00073 0.00071 2.91353 R9 2.07537 -0.00063 0.00001 -0.00101 -0.00100 2.07437 R10 2.66459 -0.00021 0.00000 -0.00022 -0.00022 2.66437 R11 2.84828 -0.00014 -0.00002 -0.00243 -0.00247 2.84582 R12 2.07726 -0.00056 0.00002 0.00013 0.00015 2.07741 R13 2.68385 0.00028 0.00001 0.00193 0.00194 2.68579 R14 2.05046 -0.00045 0.00001 -0.00045 -0.00044 2.05002 R15 2.71703 0.00010 0.00002 0.00219 0.00221 2.71924 R16 1.83782 0.00003 0.00000 0.00001 0.00001 1.83783 R17 1.83536 0.00008 0.00000 0.00013 0.00013 1.83549 R18 2.55273 -0.00102 0.00004 0.00294 0.00298 2.55571 R19 2.28668 -0.00082 0.00001 -0.00006 -0.00005 2.28664 R20 2.71656 -0.00051 0.00001 0.00087 0.00088 2.71744 R21 2.06447 -0.00063 0.00001 -0.00056 -0.00055 2.06392 R22 2.06780 -0.00041 0.00000 -0.00120 -0.00120 2.06660 R23 2.06285 -0.00032 0.00001 0.00000 0.00001 2.06286 R24 2.88709 0.00048 0.00000 0.00102 0.00117 2.88827 R25 2.07803 -0.00037 0.00001 -0.00042 -0.00041 2.07762 R26 2.69756 0.00018 0.00001 0.00209 0.00193 2.69950 R27 2.89685 0.00024 -0.00003 -0.00195 -0.00198 2.89488 R28 2.90573 -0.00074 -0.00002 -0.00070 -0.00065 2.90508 R29 2.07094 -0.00065 0.00001 -0.00166 -0.00165 2.06928 R30 2.67175 -0.00101 -0.00005 -0.00723 -0.00738 2.66437 R31 2.70459 -0.00136 0.00005 0.00698 0.00703 2.71162 R32 2.92789 -0.00042 0.00002 0.00180 0.00176 2.92966 R33 2.07595 -0.00069 0.00000 -0.00188 -0.00188 2.07407 R34 2.68181 -0.00074 -0.00003 -0.00334 -0.00337 2.67844 R35 2.96945 0.00018 0.00003 0.00530 0.00541 2.97486 R36 2.07682 -0.00061 0.00001 -0.00160 -0.00160 2.07522 R37 2.66727 -0.00002 0.00000 0.00057 0.00058 2.66785 R38 2.06595 -0.00075 0.00001 -0.00139 -0.00138 2.06458 R39 2.71864 -0.00146 -0.00003 -0.00478 -0.00480 2.71384 R40 1.85412 -0.00096 -0.00002 -0.00217 -0.00218 1.85193 R41 1.83717 0.00043 0.00002 0.00316 0.00318 1.84035 R42 2.51901 -0.00059 0.00000 -0.00106 -0.00106 2.51795 R43 2.29150 -0.00101 0.00001 0.00024 0.00025 2.29175 R44 1.86029 -0.00019 0.00000 0.00086 0.00087 1.86116 R45 2.89524 -0.00019 -0.00001 0.00025 0.00026 2.89550 R46 2.07752 -0.00048 0.00001 -0.00043 -0.00042 2.07710 R47 2.69437 -0.00015 0.00000 -0.00049 -0.00046 2.69391 R48 2.87872 -0.00093 -0.00002 -0.00303 -0.00305 2.87568 R49 2.93392 -0.00035 -0.00003 -0.00364 -0.00368 2.93025 R50 2.06780 -0.00066 0.00002 -0.00054 -0.00052 2.06728 R51 2.68730 0.00002 0.00001 0.00361 0.00365 2.69095 R52 2.66162 -0.00039 -0.00002 -0.00235 -0.00237 2.65925 R53 2.91056 0.00033 -0.00002 -0.00260 -0.00265 2.90791 R54 2.07693 -0.00057 0.00002 -0.00027 -0.00025 2.07668 R55 2.67857 0.00013 0.00000 -0.00027 -0.00028 2.67829 R56 2.97178 0.00078 0.00010 0.00836 0.00844 2.98021 R57 2.06816 -0.00087 0.00001 -0.00135 -0.00133 2.06683 R58 2.69712 -0.00038 0.00001 0.00056 0.00057 2.69769 R59 2.05542 0.00003 0.00001 0.00039 0.00040 2.05582 R60 2.70957 -0.00029 -0.00002 -0.00023 -0.00026 2.70932 R61 1.84114 0.00001 0.00000 0.00032 0.00032 1.84146 R62 1.84721 -0.00058 -0.00002 -0.00173 -0.00175 1.84546 R63 2.52065 0.00000 0.00001 0.00054 0.00056 2.52121 R64 2.30038 -0.00113 0.00002 0.00031 0.00032 2.30070 R65 2.73022 -0.00008 -0.00001 -0.00046 -0.00047 2.72975 R66 2.06007 -0.00061 0.00001 -0.00077 -0.00076 2.05931 R67 2.06564 -0.00049 0.00001 -0.00077 -0.00077 2.06487 R68 2.06521 -0.00052 0.00001 -0.00070 -0.00069 2.06453 R69 2.94072 -0.00091 -0.00003 -0.00640 -0.00642 2.93430 R70 2.07395 -0.00071 0.00002 0.00012 0.00014 2.07410 R71 2.66912 -0.00010 0.00001 0.00109 0.00110 2.67022 R72 2.91037 -0.00020 -0.00001 -0.00090 -0.00091 2.90946 R73 2.94784 -0.00005 -0.00002 -0.00196 -0.00199 2.94585 R74 2.07208 -0.00060 0.00002 0.00005 0.00007 2.07215 R75 2.70563 0.00020 0.00002 0.00372 0.00374 2.70937 R76 2.62223 -0.00060 -0.00003 -0.00445 -0.00448 2.61776 R77 2.90450 -0.00002 0.00001 0.00154 0.00154 2.90604 R78 2.07838 -0.00054 0.00001 -0.00159 -0.00158 2.07680 R79 2.69190 0.00044 0.00002 0.00405 0.00407 2.69597 R80 2.90928 -0.00028 -0.00003 -0.00066 -0.00068 2.90859 R81 2.07255 -0.00061 0.00002 -0.00040 -0.00038 2.07217 R82 2.66714 0.00046 -0.00001 -0.00010 -0.00011 2.66703 R83 2.07248 -0.00059 0.00001 -0.00037 -0.00036 2.07212 R84 1.84200 0.00016 0.00000 0.00032 0.00032 1.84232 R85 1.83418 -0.00006 -0.00001 -0.00123 -0.00124 1.83294 R86 1.84400 0.00008 0.00000 0.00000 0.00000 1.84400 R87 2.52579 -0.00037 0.00002 0.00083 0.00085 2.52664 R88 2.30009 -0.00102 0.00001 -0.00043 -0.00043 2.29966 R89 2.72381 -0.00019 -0.00001 -0.00155 -0.00156 2.72225 R90 2.06533 -0.00049 0.00001 -0.00058 -0.00057 2.06477 R91 2.06789 -0.00048 0.00001 -0.00065 -0.00064 2.06725 R92 2.06043 -0.00061 0.00001 -0.00082 -0.00081 2.05962 A1 2.16544 0.00016 -0.00001 -0.00138 -0.00144 2.16400 A2 2.10934 -0.00016 -0.00002 -0.00235 -0.00235 2.10699 A3 2.00814 0.00000 0.00003 0.00370 0.00374 2.01189 A4 1.95053 0.00004 -0.00001 -0.00097 -0.00097 1.94956 A5 1.97680 -0.00028 0.00000 -0.00028 -0.00033 1.97647 A6 1.84259 0.00002 0.00001 0.00058 0.00060 1.84319 A7 1.83406 0.00027 0.00002 0.00477 0.00482 1.83888 A8 1.93036 -0.00014 -0.00005 -0.00689 -0.00695 1.92341 A9 1.93152 0.00008 0.00002 0.00245 0.00248 1.93399 A10 1.92441 0.00017 0.00003 0.00522 0.00516 1.92957 A11 1.87875 -0.00004 -0.00002 -0.00272 -0.00272 1.87603 A12 1.92325 -0.00009 0.00001 0.00171 0.00178 1.92502 A13 1.89534 -0.00011 0.00001 0.00019 0.00022 1.89557 A14 1.98335 0.00004 -0.00004 -0.00389 -0.00390 1.97946 A15 1.85442 0.00002 0.00000 -0.00080 -0.00083 1.85359 A16 1.91719 0.00005 0.00003 0.00554 0.00547 1.92267 A17 1.88881 -0.00002 0.00001 0.00013 0.00015 1.88895 A18 1.96569 0.00003 -0.00002 -0.00229 -0.00227 1.96342 A19 1.91350 0.00000 0.00001 0.00166 0.00168 1.91518 A20 1.95709 -0.00007 -0.00002 -0.00300 -0.00297 1.95411 A21 1.81764 0.00001 -0.00002 -0.00228 -0.00232 1.81533 A22 2.14607 -0.00021 0.00001 0.00076 0.00069 2.14676 A23 2.06923 0.00004 0.00000 -0.00033 -0.00028 2.06894 A24 2.06784 0.00017 -0.00001 -0.00044 -0.00041 2.06743 A25 2.03326 0.00018 0.00001 0.00164 0.00159 2.03484 A26 2.05422 0.00042 -0.00002 0.00032 0.00031 2.05452 A27 1.86460 -0.00014 0.00001 0.00016 0.00017 1.86477 A28 1.88088 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-0.01168 -0.01167 -2.62877 D138 -0.47263 -0.00013 -0.00004 -0.02091 -0.02094 -0.49357 D139 -2.53956 -0.00017 -0.00008 -0.02384 -0.02390 -2.56346 D140 1.62056 -0.00004 -0.00002 -0.01878 -0.01880 1.60176 D141 -2.59855 -0.00001 0.00010 -0.00670 -0.00660 -2.60515 D142 1.61770 -0.00005 0.00007 -0.00963 -0.00956 1.60814 D143 -0.50536 0.00008 0.00012 -0.00457 -0.00446 -0.50983 D144 -0.55387 0.00017 -0.00001 0.00744 0.00742 -0.54645 D145 -2.66225 -0.00003 -0.00007 0.00090 0.00083 -2.66142 D146 1.55122 -0.00049 -0.00009 -0.00773 -0.00781 1.54342 D147 -2.38620 0.00022 -0.00025 0.01148 0.01125 -2.37494 D148 -0.26874 0.00008 -0.00017 0.01593 0.01576 -0.25299 D149 1.73883 0.00051 -0.00020 0.02211 0.02189 1.76073 D150 0.76510 0.00008 0.00007 0.02457 0.02463 0.78973 D151 2.84719 0.00008 0.00004 0.02884 0.02887 2.87607 D152 -1.41936 -0.00010 -0.00013 0.01796 0.01781 -1.40155 D153 2.83556 0.00008 0.00008 0.02393 0.02399 2.85955 D154 -1.36554 0.00009 0.00005 0.02820 0.02823 -1.33731 D155 0.65109 -0.00010 -0.00012 0.01732 0.01717 0.66827 D156 -1.38005 0.00022 0.00008 0.02740 0.02749 -1.35256 D157 0.70204 0.00022 0.00006 0.03167 0.03174 0.73377 D158 2.71867 0.00003 -0.00011 0.02079 0.02068 2.73935 D159 1.03945 -0.00028 0.00001 -0.00993 -0.00988 1.02958 D160 -3.08183 0.00001 0.00000 -0.01210 -0.01214 -3.09397 D161 -1.05308 0.00001 0.00005 -0.00444 -0.00439 -1.05748 D162 -2.10903 -0.00024 -0.00006 -0.01224 -0.01228 -2.12130 D163 -0.07341 0.00002 -0.00007 -0.01336 -0.01341 -0.08682 D164 2.04280 -0.00017 -0.00014 -0.02138 -0.02151 2.02129 D165 2.12518 -0.00021 -0.00003 -0.01672 -0.01672 2.10846 D166 -2.12239 0.00006 -0.00004 -0.01784 -0.01785 -2.14024 D167 -0.00618 -0.00014 -0.00011 -0.02586 -0.02595 -0.03213 D168 0.07821 -0.00057 0.00000 -0.01677 -0.01679 0.06143 D169 2.11383 -0.00031 -0.00001 -0.01788 -0.01792 2.09591 D170 -2.05314 -0.00050 -0.00008 -0.02591 -0.02602 -2.07916 D171 1.75810 -0.00004 0.00029 0.02376 0.02397 1.78207 D172 -0.45579 0.00029 0.00023 0.02841 0.02867 -0.42712 D173 -2.52334 -0.00016 0.00019 0.02099 0.02123 -2.50211 D174 2.77642 -0.00022 0.00042 -0.00385 -0.00344 2.77298 D175 -1.40350 -0.00011 0.00039 -0.00598 -0.00558 -1.40908 D176 0.69771 0.00025 0.00033 -0.00134 -0.00101 0.69670 D177 3.12387 0.00016 0.00000 -0.00288 -0.00289 3.12098 D178 0.03783 -0.00016 0.00001 0.00449 0.00450 0.04232 D179 3.13598 -0.00002 0.00003 0.00322 0.00325 3.13923 D180 -1.05590 0.00002 0.00002 0.00350 0.00352 -1.05238 D181 1.05119 -0.00002 0.00003 0.00413 0.00417 1.05536 D182 -2.50219 0.00036 -0.00008 -0.00070 -0.00078 -2.50298 D183 1.65441 0.00009 0.00005 0.00331 0.00336 1.65777 D184 -0.43436 0.00001 -0.00001 -0.00258 -0.00258 -0.43694 D185 1.76566 0.00030 -0.00009 -0.00581 -0.00590 1.75976 D186 -0.36092 0.00003 0.00004 -0.00181 -0.00176 -0.36268 D187 -2.44968 -0.00005 -0.00002 -0.00769 -0.00770 -2.45739 D188 -0.48994 0.00022 -0.00006 -0.00064 -0.00071 -0.49064 D189 -2.61652 -0.00005 0.00007 0.00336 0.00344 -2.61308 D190 1.57790 -0.00013 0.00001 -0.00252 -0.00250 1.57540 D191 -0.74897 0.00011 -0.00004 0.00067 0.00064 -0.74833 D192 -2.79229 -0.00003 -0.00004 -0.00259 -0.00264 -2.79493 D193 1.48672 -0.00068 -0.00005 -0.00636 -0.00641 1.48031 D194 2.33723 -0.00012 0.00026 0.01878 0.01904 2.35628 D195 -0.83655 0.00033 -0.00007 0.04327 0.04320 -0.79335 D196 -1.91043 -0.00040 0.00027 0.01808 0.01836 -1.89208 D197 1.19897 0.00005 -0.00005 0.04257 0.04252 1.24148 D198 0.08832 0.00002 0.00028 0.02275 0.02303 0.11135 D199 -3.08546 0.00048 -0.00005 0.04724 0.04719 -3.03828 D200 1.69952 -0.00011 -0.00004 -0.01908 -0.01913 1.68039 D201 -0.39377 -0.00008 -0.00009 -0.02662 -0.02671 -0.42048 D202 -2.51195 -0.00003 -0.00006 -0.02429 -0.02436 -2.53632 D203 -0.42365 0.00009 -0.00003 -0.01561 -0.01563 -0.43928 D204 -2.51694 0.00012 -0.00008 -0.02315 -0.02321 -2.54015 D205 1.64807 0.00018 -0.00005 -0.02082 -0.02086 1.62721 D206 -2.50685 -0.00016 -0.00003 -0.01656 -0.01659 -2.52344 D207 1.68305 -0.00014 -0.00007 -0.02410 -0.02418 1.65887 D208 -0.43514 -0.00008 -0.00005 -0.02177 -0.02182 -0.45696 D209 1.18374 -0.00034 0.00002 0.00715 0.00716 1.19090 D210 -0.95570 -0.00016 0.00002 0.00803 0.00804 -0.94767 D211 -2.97842 -0.00039 0.00000 0.00386 0.00384 -2.97458 D212 0.99571 -0.00037 -0.00032 -0.06485 -0.06518 0.93053 D213 3.11972 -0.00051 -0.00031 -0.06182 -0.06214 3.05758 D214 -1.10639 -0.00042 -0.00030 -0.06009 -0.06037 -1.16676 D215 -0.61919 0.00023 0.00006 0.01651 0.01658 -0.60261 D216 1.41789 0.00020 0.00013 0.01763 0.01776 1.43565 D217 -2.83459 0.00030 0.00018 0.01668 0.01686 -2.81773 D218 1.47333 0.00005 0.00010 0.02326 0.02337 1.49669 D219 -2.77277 0.00002 0.00017 0.02438 0.02455 -2.74823 D220 -0.74207 0.00012 0.00022 0.02342 0.02365 -0.71842 D221 -2.72872 0.00012 0.00009 0.02327 0.02337 -2.70535 D222 -0.69163 0.00009 0.00016 0.02439 0.02455 -0.66708 D223 1.33907 0.00019 0.00021 0.02344 0.02365 1.36272 D224 1.24428 0.00021 0.00069 0.11242 0.11312 1.35740 D225 -2.92131 0.00038 0.00069 0.11072 0.11141 -2.80990 D226 -0.85738 0.00044 0.00070 0.11329 0.11399 -0.74339 D227 -1.06200 0.00041 -0.00004 0.00008 0.00004 -1.06196 D228 1.03133 -0.00019 -0.00006 -0.00708 -0.00714 1.02419 D229 3.12520 -0.00010 0.00002 -0.00327 -0.00325 3.12195 D230 -3.09454 0.00051 -0.00011 0.00049 0.00039 -3.09415 D231 -1.00121 -0.00009 -0.00012 -0.00667 -0.00679 -1.00800 D232 1.09266 0.00000 -0.00005 -0.00286 -0.00290 1.08976 D233 1.16026 0.00060 -0.00014 0.00083 0.00070 1.16096 D234 -3.02960 0.00001 -0.00015 -0.00633 -0.00648 -3.03608 D235 -0.93572 0.00010 -0.00008 -0.00252 -0.00259 -0.93831 D236 0.94063 -0.00008 0.00014 0.00982 0.00995 0.95058 D237 -1.25902 -0.00005 0.00022 0.00828 0.00851 -1.25051 D238 2.98129 0.00000 0.00019 0.00799 0.00818 2.98947 D239 3.10303 0.00027 -0.00017 0.01182 0.01166 3.11468 D240 -0.00599 -0.00017 0.00015 -0.01292 -0.01278 -0.01877 D241 -0.95460 -0.00004 -0.00002 -0.00369 -0.00371 -0.95831 D242 1.15445 -0.00005 -0.00001 -0.00356 -0.00357 1.15088 D243 -3.04716 -0.00002 -0.00002 -0.00351 -0.00353 -3.05069 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.674541 0.001800 NO RMS Displacement 0.112977 0.001200 NO Predicted change in Energy=-6.627531D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:20:57 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.355718 -0.140327 -0.477664 2 6 0 5.495309 0.235156 0.967228 3 6 0 5.685718 1.742915 0.758991 4 6 0 6.139321 2.036975 -0.684909 5 6 0 7.147432 1.011169 -1.131335 6 1 0 6.473476 2.074189 1.447944 7 1 0 5.255703 1.997562 -1.337720 8 1 0 7.723455 1.209116 -2.029031 9 1 0 5.272420 -0.003323 2.008159 10 8 0 6.654175 -0.527422 0.645318 11 8 0 4.402537 -0.130913 0.134832 12 8 0 4.518094 2.439470 1.132291 13 1 0 3.776634 2.016921 0.665896 14 8 0 6.624951 3.363318 -0.842882 15 1 0 7.441558 3.442193 -0.322928 16 6 0 8.380403 -1.129500 -0.968577 17 8 0 8.958839 -1.995163 -0.105387 18 8 0 8.658576 -1.188721 -2.144715 19 6 0 9.014267 -1.798589 1.318045 20 1 0 9.908198 -2.335118 1.643436 21 1 0 9.112820 -0.740668 1.576981 22 1 0 8.130244 -2.214681 1.804867 23 6 0 2.366889 -0.987139 1.136238 24 6 0 1.269898 -0.677594 -1.003447 25 6 0 1.866622 -2.074132 -1.241968 26 6 0 3.376405 -2.088934 -0.890130 27 6 0 3.690534 -1.338936 0.457841 28 1 0 1.836574 -1.926485 1.348697 29 1 0 1.796507 -2.287327 -2.316326 30 1 0 3.643033 -3.146681 -0.763504 31 1 0 4.302542 -1.962804 1.113471 32 1 0 1.655093 0.009361 -1.764224 33 8 0 1.601406 -0.154845 0.263327 34 8 0 -0.151526 -0.626602 -1.193097 35 8 0 1.214220 -3.070685 -0.473732 36 1 0 0.379121 -3.292412 -0.936172 37 8 0 4.090360 -1.544173 -1.979433 38 1 0 4.603344 -0.793446 -1.630603 39 6 0 2.506737 -0.236881 2.464500 40 8 0 1.620388 0.731157 2.694029 41 8 0 3.338561 -0.569887 3.281764 42 6 0 -2.066918 0.112618 0.011796 43 6 0 -3.799328 -0.955099 -1.208187 44 6 0 -3.297297 -2.224569 -0.472776 45 6 0 -1.763942 -2.353864 -0.474716 46 6 0 -1.027364 -1.005296 -0.119838 47 1 0 -2.694316 -0.091321 0.890955 48 1 0 -3.704650 -3.097390 -1.001834 49 1 0 -1.525445 -3.103750 0.284895 50 1 0 -0.473113 -1.100872 0.811390 51 1 0 -3.960965 -1.153715 -2.271752 52 8 0 -2.859664 0.114266 -1.173007 53 8 0 -4.995989 -0.553037 -0.586412 54 8 0 -3.703603 -2.230605 0.885013 55 1 0 -4.677290 -2.192934 0.875563 56 8 0 -1.310088 -2.880973 -1.721348 57 1 0 -0.968625 -2.115031 -2.221787 58 6 0 -1.416676 1.468841 0.243188 59 8 0 -1.919458 2.435183 -0.527131 60 8 0 -0.570350 1.651534 1.099113 61 6 0 -1.357607 3.751493 -0.331459 62 1 0 -1.883603 4.392770 -1.038300 63 1 0 -1.519154 4.083989 0.696795 64 1 0 -0.285847 3.737904 -0.542892 65 6 0 -7.399390 -0.288464 -0.609599 66 6 0 -6.829833 1.791716 0.411367 67 6 0 -5.898360 2.265175 -0.745479 68 6 0 -5.927316 1.283157 -1.928553 69 6 0 -6.087476 -0.164512 -1.430939 70 1 0 -8.185963 -0.644189 -1.287397 71 1 0 -4.869560 2.340252 -0.366370 72 1 0 -6.815397 1.526913 -2.523786 73 1 0 -6.125636 -0.842835 -2.291624 74 1 0 -6.269989 1.243518 1.178468 75 8 0 -7.863717 0.953951 -0.122327 76 8 0 -7.430588 2.867104 1.045062 77 1 0 -7.854468 3.378539 0.331466 78 8 0 -6.335624 3.527104 -1.247130 79 1 0 -6.040566 4.204464 -0.618697 80 8 0 -4.824018 1.430672 -2.796213 81 1 0 -4.006824 1.358114 -2.267894 82 6 0 -7.271639 -1.367605 0.481075 83 8 0 -7.755168 -0.959405 1.658888 84 8 0 -6.791164 -2.467315 0.279339 85 1 0 1.015705 0.870705 1.929256 86 6 0 -7.704516 -1.925320 2.726424 87 1 0 -8.204855 -2.849792 2.428354 88 1 0 -6.666640 -2.147688 2.991144 89 1 0 -8.219545 -1.454470 3.563643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1348639 0.0229108 0.0218105 Leave Link 202 at Thu Mar 27 11:20:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7793.8858277323 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:20:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.05D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 737 737 737 737 737 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:20:59 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:21:00 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.001376 0.009146 -0.000952 Rot= 0.999999 0.000889 0.000153 -0.000717 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86095753710 Leave Link 401 at Thu Mar 27 11:21:05 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.91790147631 DIIS: error= 2.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91790147631 IErMin= 1 ErrMin= 2.87D-03 ErrMax= 2.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-02 BMatP= 2.30D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.341 Goal= None Shift= 0.000 GapD= 1.341 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.20D-04 MaxDP=2.63D-02 OVMax= 2.71D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.20D-04 CP: 1.00D+00 E= -2856.96079931243 Delta-E= -0.042897836123 Rises=F Damp=F DIIS: error= 4.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96079931243 IErMin= 2 ErrMin= 4.97D-04 ErrMax= 4.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-04 BMatP= 2.30D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 Coeff-Com: -0.515D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.512D-01 0.105D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.74D-05 MaxDP=4.62D-03 DE=-4.29D-02 OVMax= 6.23D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.37D-05 CP: 1.00D+00 1.07D+00 E= -2856.96067450429 Delta-E= 0.000124808144 Rises=F Damp=F DIIS: error= 7.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96079931243 IErMin= 2 ErrMin= 4.97D-04 ErrMax= 7.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 5.36D-04 IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 Coeff-Com: -0.489D-01 0.654D+00 0.395D+00 Coeff-En: 0.000D+00 0.553D+00 0.447D+00 Coeff: -0.132D-01 0.580D+00 0.433D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=4.37D-03 DE= 1.25D-04 OVMax= 6.60D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 1.09D+00 3.72D-01 E= -2856.96139179651 Delta-E= -0.000717292227 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96139179651 IErMin= 4 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 5.36D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: -0.199D-01 0.221D+00 0.292D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.148D+00 0.852D+00 Coeff: -0.199D-01 0.220D+00 0.292D+00 0.508D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.57D-03 DE=-7.17D-04 OVMax= 2.42D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.16D-06 CP: 1.00D+00 1.09D+00 4.94D-01 6.16D-01 E= -2856.96150565737 Delta-E= -0.000113860860 Rises=F Damp=F DIIS: error= 9.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96150565737 IErMin= 5 ErrMin= 9.65D-05 ErrMax= 9.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.59D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-02 0.532D-01 0.132D+00 0.320D+00 0.500D+00 Coeff: -0.600D-02 0.532D-01 0.132D+00 0.320D+00 0.500D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=4.69D-04 DE=-1.14D-04 OVMax= 3.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96140222189 Delta-E= 0.000103435481 Rises=F Damp=F DIIS: error= 7.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96140222189 IErMin= 1 ErrMin= 7.00D-05 ErrMax= 7.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-06 BMatP= 7.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=4.69D-04 DE= 1.03D-04 OVMax= 2.78D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.96140805957 Delta-E= -0.000005837679 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96140805957 IErMin= 2 ErrMin= 4.59D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 7.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D+00 0.774D+00 Coeff: 0.226D+00 0.774D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=3.60D-04 DE=-5.84D-06 OVMax= 4.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 1.00D+00 1.00D+00 E= -2856.96140703653 Delta-E= 0.000001023038 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96140805957 IErMin= 2 ErrMin= 4.59D-05 ErrMax= 6.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02 0.574D+00 0.425D+00 Coeff: 0.125D-02 0.574D+00 0.425D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.51D-04 DE= 1.02D-06 OVMax= 3.40D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 1.00D+00 1.01D+00 4.34D-01 E= -2856.96140928908 Delta-E= -0.000002252549 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96140928908 IErMin= 4 ErrMin= 9.18D-06 ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-08 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-02 0.352D+00 0.276D+00 0.378D+00 Coeff: -0.544D-02 0.352D+00 0.276D+00 0.378D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=3.49D-05 DE=-2.25D-06 OVMax= 7.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.01D+00 4.48D-01 4.78D-01 E= -2856.96140935770 Delta-E= -0.000000068614 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96140935770 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 8.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.136D+00 0.107D+00 0.184D+00 0.576D+00 Coeff: -0.267D-02 0.136D+00 0.107D+00 0.184D+00 0.576D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=5.54D-06 DE=-6.86D-08 OVMax= 9.23D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.23D-08 CP: 1.00D+00 1.01D+00 4.46D-01 4.91D-01 8.22D-01 E= -2856.96140935890 Delta-E= -0.000000001199 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96140935890 IErMin= 6 ErrMin= 3.62D-07 ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-03 0.248D-01 0.201D-01 0.443D-01 0.279D+00 0.632D+00 Coeff: -0.663D-03 0.248D-01 0.201D-01 0.443D-01 0.279D+00 0.632D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=2.13D-06 DE=-1.20D-09 OVMax= 2.78D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.01D+00 4.47D-01 4.97D-01 8.72D-01 CP: 8.20D-01 E= -2856.96140935901 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96140935901 IErMin= 7 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-04-0.292D-02-0.198D-02 0.223D-02 0.918D-01 0.376D+00 Coeff-Com: 0.535D+00 Coeff: -0.501D-04-0.292D-02-0.198D-02 0.223D-02 0.918D-01 0.376D+00 Coeff: 0.535D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=1.23D-06 DE=-1.15D-10 OVMax= 2.45D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.46D-09 CP: 1.00D+00 1.01D+00 4.47D-01 4.99D-01 8.87D-01 CP: 8.58D-01 6.32D-01 E= -2856.96140935906 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 5.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96140935906 IErMin= 8 ErrMin= 5.79D-08 ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-12 BMatP= 4.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-04-0.559D-02-0.429D-02-0.527D-02 0.165D-01 0.144D+00 Coeff-Com: 0.339D+00 0.516D+00 Coeff: 0.686D-04-0.559D-02-0.429D-02-0.527D-02 0.165D-01 0.144D+00 Coeff: 0.339D+00 0.516D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=4.10D-07 DE=-4.91D-11 OVMax= 4.72D-07 SCF Done: E(RB3LYP) = -2856.96140936 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0087 KE= 2.832459384255D+03 PE=-2.227903892021D+04 EE= 8.795732298865D+03 Leave Link 502 at Thu Mar 27 11:24:25 2014, MaxMem= 1048576000 cpu: 1595.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:24:26 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:24:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:25:21 2014, MaxMem= 1048576000 cpu: 437.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.98826957D+00 3.95748138D-01 7.65450933D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000647175 0.000516453 0.001277858 2 6 -0.001001583 -0.000358076 -0.000104813 3 6 -0.000018924 0.000424489 0.000029050 4 6 -0.000300361 -0.000262476 -0.000305416 5 6 0.000143481 0.000290843 -0.000465983 6 1 -0.000066974 -0.000016007 -0.000459361 7 1 0.000428287 -0.000105090 0.000381925 8 1 -0.000141015 -0.000151836 0.000269402 9 1 0.000038303 0.000126086 -0.000259054 10 8 0.000630322 -0.000312307 -0.000167759 11 8 -0.000477708 0.000159583 0.001317001 12 8 -0.000004698 -0.000199346 0.000582275 13 1 0.000115282 0.000014940 -0.000224795 14 8 -0.000131113 0.000346785 0.000083704 15 1 0.000050742 -0.000072506 -0.000031005 16 6 -0.002532936 -0.003801225 -0.000436838 17 8 -0.000059613 0.001629946 -0.000637326 18 8 0.001647193 0.000879733 0.001346899 19 6 0.000102653 0.000575193 -0.000685335 20 1 -0.000276658 0.000102684 -0.000087676 21 1 -0.000229078 -0.000119205 -0.000019470 22 1 -0.000004350 0.000158886 -0.000326692 23 6 0.001187533 0.000586112 0.001407663 24 6 -0.002393963 -0.001065463 -0.000386621 25 6 0.002554458 0.001153001 0.000310106 26 6 0.000147873 -0.000678271 -0.001413151 27 6 0.000091537 -0.000577244 -0.000306102 28 1 0.000373555 0.001120498 -0.000042603 29 1 -0.000162355 -0.000593995 0.000253675 30 1 -0.000247536 0.000484366 -0.000120377 31 1 -0.000212017 0.000510280 -0.000087908 32 1 -0.000541425 -0.000107212 0.000399481 33 8 -0.001588487 0.000778342 -0.001033543 34 8 0.000872943 0.000167615 -0.000817996 35 8 -0.001623610 -0.001639609 0.000114514 36 1 0.000932228 -0.000578143 -0.001320750 37 8 -0.000329478 0.000271216 0.000671385 38 1 0.000288697 -0.000561914 -0.000394313 39 6 -0.000359863 -0.001852919 0.002266401 40 8 0.000816999 -0.000159712 -0.000256603 41 8 0.000353459 0.001018762 -0.001220426 42 6 0.000156551 0.000514458 -0.000256993 43 6 0.000630960 0.000892210 0.000616988 44 6 -0.001226400 -0.000680586 0.000144688 45 6 -0.000735439 -0.001045176 0.001746881 46 6 0.001350276 -0.001379597 -0.001095604 47 1 0.000340015 0.000227987 -0.000404532 48 1 0.000536059 0.000261574 0.000169736 49 1 -0.000449533 0.000871480 0.000569421 50 1 0.000395063 -0.000227167 0.000082093 51 1 -0.000288228 0.000422756 0.000667499 52 8 -0.000138443 -0.000799678 -0.000602737 53 8 -0.000580501 0.000999768 -0.001637935 54 8 0.001185987 -0.000370767 0.000541129 55 1 -0.000073161 -0.000542284 -0.000566933 56 8 0.001984437 0.002378683 0.000526039 57 1 -0.000183846 0.000477625 -0.000457743 58 6 -0.000697050 0.000589406 0.001445525 59 8 0.000471001 -0.000174398 -0.000020064 60 8 -0.000849588 -0.000101391 -0.002047792 61 6 0.000060601 0.000115752 -0.000014645 62 1 0.000283930 -0.000033917 0.000206623 63 1 0.000037676 -0.000070883 -0.000194159 64 1 -0.000244515 0.000055840 0.000062895 65 6 -0.002058229 0.000162964 0.000035663 66 6 0.000053532 0.000214150 0.000816633 67 6 0.000301231 -0.000511523 -0.000421092 68 6 -0.000559770 -0.000358378 0.000479279 69 6 0.000728737 -0.000149353 -0.000289513 70 1 0.000321313 0.000447940 0.000359535 71 1 -0.000453896 -0.000084652 0.000000247 72 1 0.000432826 0.000077048 0.000336721 73 1 0.000089669 0.000445730 0.000333852 74 1 -0.000061695 0.000246532 -0.000732724 75 8 -0.000053633 -0.000782692 -0.000271532 76 8 -0.000382897 -0.001095088 -0.000003111 77 1 0.000326823 0.000644739 -0.000352802 78 8 -0.000512417 0.000438842 0.000222095 79 1 0.000399494 0.000171521 -0.000237354 80 8 0.000707342 -0.000228053 -0.000553021 81 1 -0.000048181 0.000172435 0.000231790 82 6 0.001448853 0.001154712 0.001419601 83 8 -0.000120386 -0.000842204 -0.001216079 84 8 -0.001583111 -0.000442144 0.000317458 85 1 0.000291658 0.000059574 0.000594910 86 6 0.000046695 -0.000259382 0.000466581 87 1 0.000054771 0.000223273 0.000090857 88 1 -0.000221578 0.000077782 -0.000056617 89 1 0.000168021 -0.000268726 -0.000151180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801225 RMS 0.000768127 Leave Link 716 at Thu Mar 27 11:25:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003567246 RMS 0.000740513 Search for a local minimum. Step number 15 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .74051D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.76D-05 DEPred=-6.63D-04 R= 2.65D-02 Trust test= 2.65D-02 RLast= 5.32D-01 DXMaxT set to 3.18D-01 ITU= -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00175 0.00323 0.00341 0.00436 0.00482 Eigenvalues --- 0.00492 0.00547 0.00570 0.00633 0.00669 Eigenvalues --- 0.00828 0.00899 0.00990 0.01042 0.01090 Eigenvalues --- 0.01143 0.01272 0.01277 0.01287 0.01324 Eigenvalues --- 0.01330 0.01389 0.01417 0.01438 0.01449 Eigenvalues --- 0.01467 0.01479 0.01489 0.01527 0.01543 Eigenvalues --- 0.01551 0.01585 0.01616 0.01679 0.01864 Eigenvalues --- 0.02022 0.02172 0.02189 0.02214 0.02301 Eigenvalues --- 0.02381 0.02732 0.02918 0.02995 0.03170 Eigenvalues --- 0.03516 0.03647 0.03701 0.03814 0.03830 Eigenvalues --- 0.04012 0.04330 0.04440 0.04461 0.04558 Eigenvalues --- 0.04665 0.04737 0.04783 0.04828 0.04901 Eigenvalues --- 0.04953 0.05020 0.05068 0.05138 0.05161 Eigenvalues --- 0.05197 0.05245 0.05355 0.05503 0.05513 Eigenvalues --- 0.05741 0.05835 0.05955 0.05989 0.06291 Eigenvalues --- 0.06327 0.06425 0.06559 0.06673 0.06783 Eigenvalues --- 0.06872 0.06897 0.06993 0.07080 0.07121 Eigenvalues --- 0.07249 0.07358 0.07484 0.07725 0.07810 Eigenvalues --- 0.07983 0.08362 0.08515 0.09194 0.09320 Eigenvalues --- 0.09472 0.09620 0.10080 0.10193 0.10222 Eigenvalues --- 0.10260 0.10695 0.10718 0.10720 0.10974 Eigenvalues --- 0.11369 0.12048 0.12659 0.12967 0.13287 Eigenvalues --- 0.13484 0.15427 0.15700 0.15805 0.15860 Eigenvalues --- 0.15914 0.15983 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16015 0.16026 Eigenvalues --- 0.16033 0.16061 0.16223 0.16341 0.16957 Eigenvalues --- 0.17096 0.17458 0.17952 0.18044 0.18676 Eigenvalues --- 0.19056 0.19110 0.19272 0.19555 0.19845 Eigenvalues --- 0.20035 0.20392 0.20546 0.20913 0.21510 Eigenvalues --- 0.21775 0.22862 0.23675 0.23766 0.24831 Eigenvalues --- 0.24932 0.24971 0.24976 0.24989 0.24999 Eigenvalues --- 0.25005 0.25016 0.25108 0.25509 0.25782 Eigenvalues --- 0.25900 0.26339 0.26535 0.26786 0.27077 Eigenvalues --- 0.27303 0.27518 0.27644 0.27693 0.27955 Eigenvalues --- 0.28055 0.28319 0.28531 0.29543 0.30330 Eigenvalues --- 0.30391 0.30421 0.30480 0.30500 0.30577 Eigenvalues --- 0.30660 0.30697 0.30771 0.30786 0.30795 Eigenvalues --- 0.30860 0.30935 0.30976 0.31028 0.31060 Eigenvalues --- 0.31074 0.31086 0.31394 0.31544 0.31648 Eigenvalues --- 0.31772 0.31791 0.31808 0.31878 0.31936 Eigenvalues --- 0.31950 0.31955 0.32054 0.32153 0.32418 Eigenvalues --- 0.33496 0.33831 0.36436 0.37821 0.38743 Eigenvalues --- 0.39041 0.40221 0.40476 0.40704 0.40759 Eigenvalues --- 0.40814 0.41042 0.41530 0.41645 0.41754 Eigenvalues --- 0.41910 0.42383 0.42667 0.42957 0.43065 Eigenvalues --- 0.43145 0.43430 0.43708 0.43863 0.44298 Eigenvalues --- 0.44687 0.45069 0.45863 0.46425 0.48958 Eigenvalues --- 0.51549 0.52347 0.52493 0.53304 0.53360 Eigenvalues --- 0.53400 0.53498 0.53704 0.53802 0.53853 Eigenvalues --- 0.53890 0.54172 0.54261 0.54510 0.55150 Eigenvalues --- 0.58423 0.67263 0.87830 0.89227 0.90175 Eigenvalues --- 0.90602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-5.18560861D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 6.08D-04 SmlDif= 1.00D-05 RMS Error= 0.1640641394D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.48768 0.49510 0.01722 Iteration 1 RMS(Cart)= 0.07634456 RMS(Int)= 0.00055842 Iteration 2 RMS(Cart)= 0.00146253 RMS(Int)= 0.00008412 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00008412 ITry= 1 IFail=0 DXMaxC= 4.04D-01 DCOld= 1.00D+10 DXMaxT= 3.18D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53295 0.00025 0.00058 -0.00053 0.00004 2.53299 R2 2.60693 -0.00061 -0.00048 -0.00012 -0.00061 2.60631 R3 2.84681 -0.00026 0.00096 -0.00172 -0.00076 2.84605 R4 2.89872 0.00007 0.00013 -0.00032 -0.00018 2.89854 R5 2.06153 -0.00028 0.00075 -0.00337 -0.00263 2.05890 R6 2.69120 -0.00007 0.00220 -0.00235 -0.00015 2.69104 R7 2.68650 -0.00099 -0.00257 0.00171 -0.00087 2.68563 R8 2.91353 -0.00002 -0.00037 0.00019 -0.00016 2.91337 R9 2.07437 -0.00034 0.00050 -0.00234 -0.00183 2.07253 R10 2.66437 -0.00009 0.00012 -0.00032 -0.00021 2.66416 R11 2.84582 0.00013 0.00128 -0.00105 0.00024 2.84606 R12 2.07741 -0.00057 -0.00010 -0.00211 -0.00221 2.07520 R13 2.68579 0.00022 -0.00100 0.00170 0.00070 2.68649 R14 2.05002 -0.00032 0.00022 -0.00153 -0.00132 2.04870 R15 2.71924 -0.00112 -0.00115 -0.00008 -0.00123 2.71801 R16 1.83783 0.00001 0.00000 0.00008 0.00008 1.83791 R17 1.83549 0.00002 -0.00007 0.00024 0.00017 1.83566 R18 2.55571 -0.00282 -0.00157 -0.00180 -0.00337 2.55235 R19 2.28664 -0.00097 0.00001 -0.00137 -0.00136 2.28528 R20 2.71744 -0.00103 -0.00046 -0.00101 -0.00147 2.71597 R21 2.06392 -0.00030 0.00027 -0.00196 -0.00169 2.06223 R22 2.06660 -0.00014 0.00061 -0.00178 -0.00117 2.06543 R23 2.06286 -0.00020 -0.00001 -0.00125 -0.00127 2.06159 R24 2.88827 -0.00089 -0.00060 -0.00025 -0.00093 2.88734 R25 2.07762 -0.00115 0.00019 -0.00296 -0.00277 2.07485 R26 2.69950 0.00274 -0.00100 0.00459 0.00369 2.70319 R27 2.89488 0.00084 0.00104 0.00082 0.00186 2.89673 R28 2.90508 0.00193 0.00036 0.00239 0.00270 2.90777 R29 2.06928 -0.00054 0.00084 -0.00321 -0.00238 2.06691 R30 2.66437 0.00186 0.00383 -0.00249 0.00139 2.66575 R31 2.71162 -0.00171 -0.00365 0.00129 -0.00236 2.70926 R32 2.92966 -0.00066 -0.00092 -0.00127 -0.00217 2.92748 R33 2.07407 -0.00012 0.00096 -0.00255 -0.00158 2.07248 R34 2.67844 0.00122 0.00175 -0.00119 0.00057 2.67900 R35 2.97486 0.00070 -0.00281 0.00390 0.00105 2.97591 R36 2.07522 -0.00054 0.00081 -0.00299 -0.00217 2.07305 R37 2.66785 -0.00035 -0.00030 0.00004 -0.00026 2.66759 R38 2.06458 -0.00046 0.00070 -0.00293 -0.00224 2.06234 R39 2.71384 -0.00084 0.00249 -0.00481 -0.00232 2.71152 R40 1.85193 -0.00004 0.00113 -0.00178 -0.00064 1.85129 R41 1.84035 -0.00042 -0.00165 0.00162 -0.00003 1.84032 R42 2.51795 -0.00075 0.00054 -0.00199 -0.00145 2.51650 R43 2.29175 -0.00086 -0.00014 -0.00121 -0.00135 2.29040 R44 1.86116 -0.00063 -0.00045 -0.00016 -0.00061 1.86055 R45 2.89550 0.00134 -0.00012 0.00284 0.00267 2.89817 R46 2.07710 -0.00056 0.00020 -0.00217 -0.00197 2.07514 R47 2.69391 -0.00013 0.00024 0.00014 0.00038 2.69429 R48 2.87568 -0.00014 0.00158 -0.00295 -0.00137 2.87431 R49 2.93025 0.00163 0.00191 -0.00107 0.00087 2.93112 R50 2.06728 -0.00068 0.00025 -0.00277 -0.00252 2.06476 R51 2.69095 0.00000 -0.00188 0.00203 0.00015 2.69110 R52 2.65925 0.00111 0.00123 -0.00037 0.00086 2.66012 R53 2.90791 0.00019 0.00138 -0.00094 0.00047 2.90838 R54 2.07668 -0.00049 0.00011 -0.00214 -0.00203 2.07465 R55 2.67829 -0.00034 0.00015 -0.00037 -0.00022 2.67807 R56 2.98021 -0.00291 -0.00442 0.00152 -0.00291 2.97730 R57 2.06683 -0.00030 0.00067 -0.00293 -0.00226 2.06457 R58 2.69769 -0.00054 -0.00030 -0.00053 -0.00083 2.69686 R59 2.05582 0.00029 -0.00022 0.00029 0.00007 2.05589 R60 2.70932 0.00010 0.00015 0.00007 0.00023 2.70955 R61 1.84146 0.00006 -0.00017 0.00021 0.00005 1.84151 R62 1.84546 0.00054 0.00091 -0.00073 0.00018 1.84565 R63 2.52121 -0.00033 -0.00030 -0.00032 -0.00062 2.52059 R64 2.30070 -0.00204 -0.00018 -0.00187 -0.00205 2.29865 R65 2.72975 0.00012 0.00025 -0.00006 0.00019 2.72994 R66 2.05931 -0.00029 0.00038 -0.00205 -0.00167 2.05764 R67 2.06487 -0.00021 0.00039 -0.00170 -0.00131 2.06356 R68 2.06453 -0.00025 0.00034 -0.00177 -0.00142 2.06310 R69 2.93430 0.00207 0.00332 -0.00140 0.00191 2.93621 R70 2.07410 -0.00060 -0.00010 -0.00237 -0.00247 2.07162 R71 2.67022 -0.00070 -0.00057 -0.00021 -0.00079 2.66944 R72 2.90946 0.00085 0.00048 0.00078 0.00126 2.91072 R73 2.94585 0.00012 0.00104 -0.00084 0.00020 2.94605 R74 2.07215 -0.00067 -0.00006 -0.00229 -0.00234 2.06981 R75 2.70937 0.00005 -0.00194 0.00222 0.00028 2.70965 R76 2.61776 -0.00049 0.00232 -0.00345 -0.00113 2.61663 R77 2.90604 -0.00045 -0.00080 0.00020 -0.00060 2.90544 R78 2.07680 -0.00043 0.00080 -0.00271 -0.00191 2.07489 R79 2.69597 0.00058 -0.00211 0.00335 0.00124 2.69721 R80 2.90859 -0.00047 0.00038 -0.00107 -0.00069 2.90790 R81 2.07217 -0.00052 0.00018 -0.00233 -0.00215 2.07002 R82 2.66703 0.00071 0.00006 0.00119 0.00126 2.66829 R83 2.07212 -0.00054 0.00017 -0.00227 -0.00210 2.07002 R84 1.84232 0.00045 -0.00016 0.00078 0.00061 1.84294 R85 1.83294 0.00009 0.00064 -0.00058 0.00007 1.83301 R86 1.84400 0.00007 0.00000 0.00021 0.00021 1.84421 R87 2.52664 -0.00106 -0.00045 -0.00105 -0.00150 2.52514 R88 2.29966 -0.00028 0.00021 -0.00127 -0.00106 2.29860 R89 2.72225 0.00041 0.00081 -0.00049 0.00032 2.72257 R90 2.06477 -0.00024 0.00028 -0.00164 -0.00135 2.06341 R91 2.06725 -0.00024 0.00032 -0.00167 -0.00135 2.06590 R92 2.05962 -0.00031 0.00041 -0.00209 -0.00169 2.05793 A1 2.16400 0.00029 0.00075 -0.00024 0.00053 2.16453 A2 2.10699 0.00063 0.00122 -0.00079 0.00041 2.10740 A3 2.01189 -0.00091 -0.00194 0.00106 -0.00090 2.01099 A4 1.94956 -0.00003 0.00051 -0.00025 0.00025 1.94981 A5 1.97647 0.00007 0.00017 -0.00080 -0.00060 1.97587 A6 1.84319 0.00013 -0.00032 0.00031 -0.00001 1.84317 A7 1.83888 -0.00007 -0.00249 0.00362 0.00111 1.84000 A8 1.92341 -0.00002 0.00360 -0.00439 -0.00078 1.92263 A9 1.93399 -0.00009 -0.00129 0.00127 -0.00002 1.93397 A10 1.92957 -0.00001 -0.00267 0.00279 0.00016 1.92974 A11 1.87603 0.00013 0.00141 -0.00137 0.00004 1.87607 A12 1.92502 -0.00027 -0.00092 0.00047 -0.00048 1.92454 A13 1.89557 -0.00019 -0.00013 -0.00168 -0.00181 1.89375 A14 1.97946 0.00032 0.00203 -0.00010 0.00192 1.98138 A15 1.85359 0.00001 0.00043 -0.00040 0.00004 1.85363 A16 1.92267 -0.00003 -0.00284 0.00234 -0.00044 1.92222 A17 1.88895 0.00001 -0.00008 0.00009 0.00000 1.88895 A18 1.96342 -0.00015 0.00118 -0.00150 -0.00034 1.96308 A19 1.91518 -0.00005 -0.00088 0.00107 0.00019 1.91537 A20 1.95411 0.00018 0.00155 -0.00115 0.00037 1.95448 A21 1.81533 0.00003 0.00120 -0.00093 0.00028 1.81560 A22 2.14676 -0.00023 -0.00036 -0.00039 -0.00071 2.14605 A23 2.06894 0.00001 0.00014 -0.00038 -0.00026 2.06869 A24 2.06743 0.00021 0.00022 0.00075 0.00095 2.06838 A25 2.03484 -0.00005 -0.00082 0.00120 0.00041 2.03526 A26 2.05452 -0.00110 -0.00014 -0.00111 -0.00125 2.05328 A27 1.86477 -0.00029 -0.00009 -0.00130 -0.00139 1.86337 A28 1.87922 -0.00010 0.00086 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0.00847 -2.62030 D138 -0.49357 0.00109 0.01077 0.00178 0.01258 -0.48099 D139 -2.56346 0.00115 0.01232 0.00441 0.01674 -2.54673 D140 1.60176 0.00059 0.00965 0.00385 0.01351 1.61526 D141 -2.60515 -0.00002 0.00328 0.00161 0.00492 -2.60023 D142 1.60814 0.00003 0.00483 0.00424 0.00908 1.61721 D143 -0.50983 -0.00052 0.00217 0.00368 0.00585 -0.50398 D144 -0.54645 -0.00047 -0.00379 -0.01424 -0.01802 -0.56447 D145 -2.66142 0.00017 -0.00036 -0.01270 -0.01304 -2.67446 D146 1.54342 0.00162 0.00409 -0.01435 -0.01026 1.53316 D147 -2.37494 -0.00013 -0.00552 0.01601 0.01046 -2.36449 D148 -0.25299 0.00030 -0.00791 0.01670 0.00879 -0.24420 D149 1.76073 -0.00071 -0.01102 0.01857 0.00756 1.76829 D150 0.78973 -0.00042 -0.01268 0.02925 0.01654 0.80627 D151 2.87607 0.00008 -0.01483 0.03533 0.02046 2.89653 D152 -1.40155 0.00182 -0.00900 0.03951 0.03050 -1.37105 D153 2.85955 -0.00071 -0.01236 0.02576 0.01340 2.87294 D154 -1.33731 -0.00022 -0.01451 0.03184 0.01732 -1.31999 D155 0.66827 0.00153 -0.00868 0.03602 0.02736 0.69563 D156 -1.35256 -0.00130 -0.01416 0.02707 0.01290 -1.33966 D157 0.73377 -0.00081 -0.01631 0.03315 0.01682 0.75060 D158 2.73935 0.00093 -0.01048 0.03733 0.02686 2.76621 D159 1.02958 0.00073 0.00505 0.00218 0.00723 1.03681 D160 -3.09397 0.00025 0.00622 0.00027 0.00649 -3.08749 D161 -1.05748 0.00001 0.00220 0.00207 0.00427 -1.05321 D162 -2.12130 -0.00006 0.00635 -0.04253 -0.03621 -2.15751 D163 -0.08682 -0.00027 0.00693 -0.04176 -0.03486 -0.12168 D164 2.02129 0.00031 0.01116 -0.04294 -0.03183 1.98946 D165 2.10846 -0.00013 0.00860 -0.04870 -0.04010 2.06836 D166 -2.14024 -0.00033 0.00918 -0.04792 -0.03875 -2.17899 D167 -0.03213 0.00025 0.01341 -0.04911 -0.03572 -0.06785 D168 0.06143 0.00045 0.00860 -0.05273 -0.04411 0.01732 D169 2.09591 0.00025 0.00919 -0.05195 -0.04276 2.05315 D170 -2.07916 0.00082 0.01341 -0.05314 -0.03974 -2.11890 D171 1.78207 -0.00017 -0.01256 0.00259 -0.00998 1.77209 D172 -0.42712 -0.00087 -0.01491 0.01086 -0.00403 -0.43115 D173 -2.50211 0.00030 -0.01106 0.00677 -0.00431 -2.50641 D174 2.77298 0.00047 0.00136 -0.00361 -0.00225 2.77074 D175 -1.40908 0.00052 0.00248 -0.00362 -0.00115 -1.41023 D176 0.69670 -0.00024 0.00019 -0.00231 -0.00212 0.69459 D177 3.12098 0.00034 0.00148 0.01853 0.02003 3.14101 D178 0.04232 -0.00035 -0.00231 -0.01737 -0.01971 0.02262 D179 3.13923 -0.00005 -0.00169 0.00019 -0.00150 3.13773 D180 -1.05238 0.00002 -0.00183 0.00086 -0.00096 -1.05334 D181 1.05536 -0.00007 -0.00217 0.00054 -0.00163 1.05373 D182 -2.50298 -0.00073 0.00048 -0.00508 -0.00459 -2.50757 D183 1.65777 -0.00008 -0.00177 -0.00378 -0.00555 1.65222 D184 -0.43694 -0.00003 0.00133 -0.00563 -0.00429 -0.44123 D185 1.75976 -0.00047 0.00312 -0.00560 -0.00249 1.75727 D186 -0.36268 0.00018 0.00087 -0.00430 -0.00344 -0.36612 D187 -2.45739 0.00023 0.00397 -0.00615 -0.00219 -2.45957 D188 -0.49064 -0.00057 0.00042 -0.00481 -0.00439 -0.49503 D189 -2.61308 0.00007 -0.00183 -0.00351 -0.00534 -2.61842 D190 1.57540 0.00013 0.00127 -0.00536 -0.00409 1.57131 D191 -0.74833 -0.00021 -0.00029 0.00311 0.00282 -0.74551 D192 -2.79493 0.00007 0.00139 0.00278 0.00417 -2.79076 D193 1.48031 0.00079 0.00333 0.00122 0.00455 1.48486 D194 2.35628 0.00019 -0.01001 0.01193 0.00192 2.35819 D195 -0.79335 -0.00085 -0.02207 -0.00836 -0.03043 -0.82378 D196 -1.89208 0.00055 -0.00967 0.01174 0.00207 -1.89000 D197 1.24148 -0.00049 -0.02173 -0.00854 -0.03027 1.21121 D198 0.11135 0.00009 -0.01207 0.01302 0.00095 0.11230 D199 -3.03828 -0.00095 -0.02413 -0.00727 -0.03139 -3.06967 D200 1.68039 -0.00005 0.00984 -0.01685 -0.00701 1.67338 D201 -0.42048 -0.00004 0.01377 -0.02041 -0.00663 -0.42712 D202 -2.53632 0.00001 0.01254 -0.01863 -0.00609 -2.54240 D203 -0.43928 -0.00002 0.00804 -0.01324 -0.00521 -0.44448 D204 -2.54015 0.00000 0.01197 -0.01679 -0.00483 -2.54498 D205 1.62721 0.00004 0.01074 -0.01502 -0.00428 1.62292 D206 -2.52344 0.00008 0.00853 -0.01406 -0.00553 -2.52897 D207 1.65887 0.00009 0.01246 -0.01762 -0.00516 1.65371 D208 -0.45696 0.00014 0.01123 -0.01584 -0.00461 -0.46157 D209 1.19090 0.00039 -0.00368 0.00558 0.00190 1.19280 D210 -0.94767 0.00038 -0.00414 0.00744 0.00330 -0.94436 D211 -2.97458 0.00026 -0.00197 0.00328 0.00131 -2.97326 D212 0.93053 -0.00038 0.03371 -0.05680 -0.02308 0.90745 D213 3.05758 -0.00037 0.03214 -0.05489 -0.02275 3.03483 D214 -1.16676 -0.00042 0.03122 -0.05367 -0.02246 -1.18922 D215 -0.60261 -0.00029 -0.00855 0.01309 0.00453 -0.59808 D216 1.43565 -0.00010 -0.00923 0.01373 0.00451 1.44016 D217 -2.81773 -0.00006 -0.00882 0.01268 0.00386 -2.81387 D218 1.49669 -0.00023 -0.01206 0.01586 0.00379 1.50049 D219 -2.74823 -0.00005 -0.01274 0.01651 0.00377 -2.74445 D220 -0.71842 0.00000 -0.01233 0.01545 0.00312 -0.71530 D221 -2.70535 -0.00022 -0.01206 0.01625 0.00418 -2.70116 D222 -0.66708 -0.00004 -0.01273 0.01689 0.00416 -0.66292 D223 1.36272 0.00001 -0.01232 0.01584 0.00351 1.36624 D224 1.35740 0.00034 -0.05862 0.07897 0.02034 1.37774 D225 -2.80990 0.00022 -0.05775 0.07871 0.02097 -2.78893 D226 -0.74339 0.00027 -0.05908 0.08040 0.02132 -0.72207 D227 -1.06196 -0.00093 0.00002 -0.00198 -0.00196 -1.06392 D228 1.02419 0.00014 0.00371 -0.00387 -0.00015 1.02403 D229 3.12195 -0.00003 0.00165 -0.00304 -0.00139 3.12056 D230 -3.09415 -0.00079 -0.00010 -0.00034 -0.00044 -3.09459 D231 -1.00800 0.00028 0.00359 -0.00223 0.00136 -1.00664 D232 1.08976 0.00012 0.00153 -0.00140 0.00013 1.08989 D233 1.16096 -0.00089 -0.00022 0.00001 -0.00021 1.16075 D234 -3.03608 0.00018 0.00347 -0.00188 0.00159 -3.03448 D235 -0.93831 0.00002 0.00141 -0.00105 0.00036 -0.93796 D236 0.95058 -0.00002 -0.00523 0.00088 -0.00434 0.94623 D237 -1.25051 -0.00010 -0.00457 -0.00088 -0.00546 -1.25597 D238 2.98947 -0.00025 -0.00437 -0.00147 -0.00584 2.98363 D239 3.11468 -0.00044 -0.00580 -0.00806 -0.01387 3.10082 D240 -0.01877 0.00060 0.00640 0.01249 0.01889 0.00011 D241 -0.95831 -0.00001 0.00192 -0.00383 -0.00191 -0.96022 D242 1.15088 -0.00004 0.00184 -0.00401 -0.00217 1.14872 D243 -3.05069 -0.00002 0.00182 -0.00371 -0.00189 -3.05258 Item Value Threshold Converged? Maximum Force 0.003567 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.404215 0.001800 NO RMS Displacement 0.076550 0.001200 NO Predicted change in Energy=-6.751641D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:25:21 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.364306 -0.151443 -0.414434 2 6 0 5.479939 0.209532 1.002777 3 6 0 5.684652 1.719300 0.825708 4 6 0 6.165228 2.036617 -0.604384 5 6 0 7.175977 1.013183 -1.050713 6 1 0 6.463540 2.031402 1.531937 7 1 0 5.294072 2.013538 -1.272576 8 1 0 7.769604 1.222876 -1.933304 9 1 0 5.235930 -0.046064 2.033404 10 8 0 6.639317 -0.554811 0.687328 11 8 0 4.400342 -0.133175 0.144429 12 8 0 4.516524 2.417121 1.194626 13 1 0 3.780846 2.011365 0.704673 14 8 0 6.660391 3.363338 -0.729507 15 1 0 7.470554 3.426416 -0.197294 16 6 0 8.393514 -1.137228 -0.901457 17 8 0 8.948768 -2.015223 -0.038290 18 8 0 8.731664 -1.149397 -2.062473 19 6 0 8.945041 -1.846191 1.388962 20 1 0 9.833194 -2.374912 1.739025 21 1 0 9.014744 -0.792946 1.672548 22 1 0 8.049623 -2.285720 1.830782 23 6 0 2.351465 -0.996629 1.098352 24 6 0 1.277556 -0.650868 -1.050777 25 6 0 1.883353 -2.040290 -1.315729 26 6 0 3.385830 -2.066688 -0.939224 27 6 0 3.680132 -1.345158 0.429253 28 1 0 1.813367 -1.934627 1.288447 29 1 0 1.833969 -2.223564 -2.395889 30 1 0 3.645860 -3.126935 -0.831107 31 1 0 4.279178 -1.983304 1.081128 32 1 0 1.664402 0.052654 -1.793554 33 8 0 1.598062 -0.147872 0.227590 34 8 0 -0.140635 -0.595614 -1.253548 35 8 0 1.216370 -3.063050 -0.595398 36 1 0 0.403398 -3.276182 -1.098773 37 8 0 4.121018 -1.503408 -2.004541 38 1 0 4.631429 -0.761489 -1.633824 39 6 0 2.490687 -0.276436 2.444337 40 8 0 1.628724 0.710136 2.683185 41 8 0 3.319135 -0.630775 3.254970 42 6 0 -2.062044 0.144213 -0.057662 43 6 0 -3.820188 -0.952350 -1.217003 44 6 0 -3.284816 -2.213945 -0.490637 45 6 0 -1.750319 -2.323407 -0.535383 46 6 0 -1.018958 -0.973015 -0.183512 47 1 0 -2.669482 -0.040502 0.838304 48 1 0 -3.693034 -3.092119 -1.007802 49 1 0 -1.481362 -3.081742 0.203668 50 1 0 -0.464297 -1.065384 0.747840 51 1 0 -4.014405 -1.160712 -2.271846 52 8 0 -2.882796 0.119671 -1.223228 53 8 0 -5.001540 -0.551567 -0.564836 54 8 0 -3.652561 -2.225157 0.877945 55 1 0 -4.626751 -2.206123 0.892604 56 8 0 -1.323219 -2.811021 -1.806792 57 1 0 -1.013065 -2.025839 -2.297897 58 6 0 -1.413370 1.507231 0.129148 59 8 0 -1.924570 2.452020 -0.661532 60 8 0 -0.531819 1.704266 0.943799 61 6 0 -1.343098 3.767148 -0.522746 62 1 0 -1.875959 4.391677 -1.238028 63 1 0 -1.477181 4.135218 0.496561 64 1 0 -0.277265 3.733475 -0.756793 65 6 0 -7.409513 -0.313762 -0.517969 66 6 0 -6.828610 1.786109 0.454866 67 6 0 -5.942449 2.254124 -0.739334 68 6 0 -5.994832 1.253011 -1.905059 69 6 0 -6.123276 -0.187905 -1.380511 70 1 0 -8.211976 -0.683170 -1.167098 71 1 0 -4.904205 2.349668 -0.395113 72 1 0 -6.902362 1.478278 -2.475636 73 1 0 -6.180192 -0.878787 -2.228665 74 1 0 -6.237563 1.253183 1.207413 75 8 0 -7.870516 0.930392 -0.033191 76 8 0 -7.418316 2.863427 1.094328 77 1 0 -7.853814 3.372787 0.385818 78 8 0 -6.414466 3.502366 -1.245581 79 1 0 -6.093515 4.196168 -0.648502 80 8 0 -4.920132 1.397900 -2.809361 81 1 0 -4.086152 1.347227 -2.305062 82 6 0 -7.240550 -1.379578 0.581108 83 8 0 -7.693887 -0.964037 1.767432 84 8 0 -6.785570 -2.487869 0.370783 85 1 0 1.039624 0.883084 1.913504 86 6 0 -7.618819 -1.925598 2.837683 87 1 0 -8.129748 -2.848886 2.557043 88 1 0 -6.575931 -2.150819 3.076021 89 1 0 -8.109482 -1.450784 3.686062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1345745 0.0228613 0.0217978 Leave Link 202 at Thu Mar 27 11:25:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7790.0715378125 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:25:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 733 733 733 733 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:25:24 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:25:24 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.001078 -0.000586 0.003347 Rot= 0.999999 -0.001121 0.000098 -0.000196 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86268326476 Leave Link 401 at Thu Mar 27 11:25:30 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94435329614 DIIS: error= 2.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94435329614 IErMin= 1 ErrMin= 2.03D-03 ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-03 BMatP= 9.48D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.346 Goal= None Shift= 0.000 GapD= 1.346 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.97D-04 MaxDP=1.33D-02 OVMax= 1.98D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.97D-04 CP: 1.00D+00 E= -2856.96165230489 Delta-E= -0.017299008750 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96165230489 IErMin= 2 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 9.48D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: -0.570D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.569D-01 0.106D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=3.91D-03 DE=-1.73D-02 OVMax= 3.92D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.39D-05 CP: 1.00D+00 1.07D+00 E= -2856.96160250883 Delta-E= 0.000049796055 Rises=F Damp=F DIIS: error= 5.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96165230489 IErMin= 2 ErrMin= 2.51D-04 ErrMax= 5.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-04 BMatP= 1.92D-04 IDIUse=3 WtCom= 2.96D-01 WtEn= 7.04D-01 Coeff-Com: -0.495D-01 0.667D+00 0.382D+00 Coeff-En: 0.000D+00 0.559D+00 0.441D+00 Coeff: -0.147D-01 0.591D+00 0.424D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=3.62D-03 DE= 4.98D-05 OVMax= 4.30D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 1.08D+00 3.43D-01 E= -2856.96186962175 Delta-E= -0.000267112915 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96186962175 IErMin= 2 ErrMin= 2.51D-04 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.180D-01 0.201D+00 0.282D+00 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.144D+00 0.856D+00 Coeff: -0.179D-01 0.201D+00 0.282D+00 0.536D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=1.20D-03 DE=-2.67D-04 OVMax= 1.50D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.58D-06 CP: 1.00D+00 1.09D+00 4.88D-01 6.34D-01 E= -2856.96190831269 Delta-E= -0.000038690947 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96190831269 IErMin= 5 ErrMin= 6.07D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-02 0.501D-01 0.137D+00 0.349D+00 0.470D+00 Coeff: -0.566D-02 0.501D-01 0.137D+00 0.349D+00 0.470D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=2.11D-04 DE=-3.87D-05 OVMax= 2.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96187109675 Delta-E= 0.000037215948 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96187109675 IErMin= 1 ErrMin= 6.87D-05 ErrMax= 6.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-06 BMatP= 7.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=2.11D-04 DE= 3.72D-05 OVMax= 2.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.96187756255 Delta-E= -0.000006465805 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96187756255 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 7.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-01 0.928D+00 Coeff: 0.717D-01 0.928D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.39D-04 DE=-6.47D-06 OVMax= 2.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 1.01D+00 E= -2856.96187683333 Delta-E= 0.000000729222 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96187756255 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 4.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-02 0.647D+00 0.359D+00 Coeff: -0.660D-02 0.647D+00 0.359D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.09D-04 DE= 7.29D-07 OVMax= 1.72D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.20D-07 CP: 1.00D+00 1.01D+00 3.76D-01 E= -2856.96187788646 Delta-E= -0.000001053129 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96187788646 IErMin= 4 ErrMin= 3.99D-06 ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 4.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.376D+00 0.220D+00 0.409D+00 Coeff: -0.553D-02 0.376D+00 0.220D+00 0.409D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.60D-05 DE=-1.05D-06 OVMax= 2.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.01D+00 3.85D-01 6.18D-01 E= -2856.96187790136 Delta-E= -0.000000014898 Rises=F Damp=F DIIS: error= 7.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96187790136 IErMin= 5 ErrMin= 7.30D-07 ErrMax= 7.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.118D+00 0.712D-01 0.222D+00 0.591D+00 Coeff: -0.205D-02 0.118D+00 0.712D-01 0.222D+00 0.591D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=2.99D-06 DE=-1.49D-08 OVMax= 4.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.01D+00 3.86D-01 6.54D-01 8.05D-01 E= -2856.96187790199 Delta-E= -0.000000000638 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96187790199 IErMin= 6 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-11 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-03 0.167D-01 0.109D-01 0.647D-01 0.289D+00 0.619D+00 Coeff: -0.410D-03 0.167D-01 0.109D-01 0.647D-01 0.289D+00 0.619D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.09D-06 DE=-6.38D-10 OVMax= 3.36D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.01D+00 3.86D-01 6.62D-01 8.40D-01 CP: 7.45D-01 E= -2856.96187790201 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 8.14D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96187790201 IErMin= 7 ErrMin= 8.14D-08 ErrMax= 8.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 9.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04-0.353D-02-0.170D-02 0.122D-01 0.983D-01 0.354D+00 Coeff-Com: 0.540D+00 Coeff: -0.117D-04-0.353D-02-0.170D-02 0.122D-01 0.983D-01 0.354D+00 Coeff: 0.540D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=5.77D-07 DE=-2.00D-11 OVMax= 1.68D-06 SCF Done: E(RB3LYP) = -2856.96187790 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0086 KE= 2.832502847877D+03 PE=-2.227145484804D+04 EE= 8.791918584451D+03 Leave Link 502 at Thu Mar 27 11:28:32 2014, MaxMem= 1048576000 cpu: 1452.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:28:32 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:28:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:29:27 2014, MaxMem= 1048576000 cpu: 439.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.98069580D+00 4.11907795D-01 7.56452757D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678699 -0.000526419 0.000438401 2 6 -0.000489912 0.000116812 -0.000973505 3 6 0.000019957 0.000255113 -0.000076635 4 6 0.000189755 -0.000020901 0.000127881 5 6 -0.000311924 0.000205133 -0.000139478 6 1 0.000312876 0.000144179 0.000061223 7 1 -0.000126832 -0.000134877 -0.000115959 8 1 0.000147868 -0.000052065 -0.000079951 9 1 0.000188759 -0.000056681 0.000491290 10 8 -0.000234991 -0.000005487 -0.000301519 11 8 -0.000223857 0.000262804 0.000611135 12 8 -0.000103211 -0.000268774 0.000226517 13 1 0.000026488 0.000190211 -0.000141798 14 8 -0.000091605 0.000063542 0.000128910 15 1 -0.000011306 0.000004428 -0.000069225 16 6 0.001280610 0.000985086 0.001086432 17 8 -0.000485193 0.000015774 -0.000448258 18 8 -0.000087698 -0.000704053 -0.000443133 19 6 0.000237436 0.000012400 -0.000267627 20 1 0.000269505 -0.000245976 0.000049782 21 1 0.000006748 -0.000020426 0.000043797 22 1 -0.000164262 -0.000028898 0.000086779 23 6 -0.000110912 -0.000662919 -0.000152235 24 6 -0.001355043 -0.000140931 -0.000805797 25 6 0.001897242 0.001013487 0.000239689 26 6 0.000081502 0.000492933 -0.000660169 27 6 0.000163561 -0.000062008 -0.000658248 28 1 -0.000235614 -0.000032871 0.000129848 29 1 -0.000137060 -0.000152828 -0.000327319 30 1 -0.000042284 -0.000144718 0.000175472 31 1 0.000207747 -0.000077062 0.000273901 32 1 0.000507738 0.000211449 -0.000057930 33 8 -0.000032524 0.000176872 0.001215233 34 8 0.000742264 0.000083032 0.000180870 35 8 -0.001240355 -0.000970270 -0.000248680 36 1 -0.000626505 -0.000419936 0.000470995 37 8 -0.000154632 0.000499080 0.000452185 38 1 0.000125732 -0.000604119 -0.000213924 39 6 0.001303651 0.000224146 -0.000905703 40 8 -0.001344562 0.000843195 -0.000396823 41 8 -0.000484945 -0.000227004 -0.000009675 42 6 -0.001185599 0.000721995 0.000899012 43 6 0.000871879 0.000491975 0.000625153 44 6 -0.000203303 -0.000182929 0.000539722 45 6 -0.000140482 0.000098956 0.000166213 46 6 0.000113300 -0.000621231 -0.000299095 47 1 -0.000141220 -0.000434152 0.000098923 48 1 0.000145644 -0.000316650 -0.000129738 49 1 0.000234100 0.000054236 0.000365263 50 1 -0.000263920 0.000182356 0.000198234 51 1 -0.000199658 0.000245003 -0.000155970 52 8 -0.000527181 -0.000736896 -0.000839612 53 8 -0.000248473 0.000565224 -0.000446720 54 8 0.000444374 0.000008572 0.000000905 55 1 -0.000038988 -0.000317280 -0.000045380 56 8 0.000679979 0.000692187 -0.000182945 57 1 0.000315449 -0.000328416 -0.000066646 58 6 0.003020108 -0.001155847 -0.001791403 59 8 -0.000694050 0.000879426 0.000389564 60 8 -0.001170186 0.000804412 0.001241129 61 6 -0.000089778 -0.000367338 0.000076205 62 1 -0.000156665 0.000216110 -0.000189812 63 1 -0.000032486 0.000137244 0.000237319 64 1 0.000263170 -0.000085924 -0.000037249 65 6 -0.000019682 0.000896161 0.000620937 66 6 -0.000328841 0.000582308 0.000083104 67 6 0.000031548 -0.000520458 -0.000378876 68 6 -0.000069161 -0.000442608 0.000660603 69 6 0.000357938 0.000156623 -0.000037560 70 1 -0.000155321 -0.000174827 0.000037678 71 1 0.000167586 0.000074197 0.000202093 72 1 -0.000143804 0.000071324 -0.000160514 73 1 0.000058306 -0.000033622 -0.000165123 74 1 0.000324254 -0.000139124 -0.000172621 75 8 -0.000112269 -0.000536488 -0.000113730 76 8 -0.000291942 -0.000828918 -0.000034014 77 1 0.000243231 0.000372513 -0.000251245 78 8 -0.000498107 0.000403468 0.000445601 79 1 0.000456109 0.000112290 -0.000363670 80 8 0.000803299 -0.000056135 -0.000107753 81 1 -0.000184970 0.000030971 0.000157351 82 6 -0.002329288 0.000458466 -0.000009037 83 8 0.000745632 -0.000028960 -0.000286731 84 8 0.000922160 -0.000523444 0.000064344 85 1 0.000064680 -0.000570110 -0.000106438 86 6 0.000077726 -0.000119547 0.000175267 87 1 -0.000166158 -0.000150546 -0.000122090 88 1 0.000242800 0.000009456 -0.000011012 89 1 -0.000127249 0.000165521 0.000223612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020108 RMS 0.000523341 Leave Link 716 at Thu Mar 27 11:29:27 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002208926 RMS 0.000426143 Search for a local minimum. Step number 16 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42614D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -4.69D-04 DEPred=-6.75D-04 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.3489D-01 6.9521D-01 Trust test= 6.94D-01 RLast= 2.32D-01 DXMaxT set to 5.35D-01 ITU= 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00181 0.00318 0.00340 0.00432 0.00469 Eigenvalues --- 0.00493 0.00545 0.00563 0.00631 0.00675 Eigenvalues --- 0.00827 0.00885 0.00999 0.01037 0.01089 Eigenvalues --- 0.01162 0.01271 0.01274 0.01278 0.01327 Eigenvalues --- 0.01374 0.01416 0.01429 0.01436 0.01451 Eigenvalues --- 0.01473 0.01475 0.01492 0.01531 0.01543 Eigenvalues --- 0.01552 0.01583 0.01621 0.01673 0.01863 Eigenvalues --- 0.02031 0.02174 0.02189 0.02214 0.02296 Eigenvalues --- 0.02531 0.02731 0.02955 0.03078 0.03183 Eigenvalues --- 0.03509 0.03639 0.03706 0.03810 0.03987 Eigenvalues --- 0.04110 0.04328 0.04445 0.04461 0.04530 Eigenvalues --- 0.04640 0.04736 0.04782 0.04871 0.04920 Eigenvalues --- 0.04955 0.05015 0.05091 0.05134 0.05160 Eigenvalues --- 0.05225 0.05259 0.05377 0.05493 0.05539 Eigenvalues --- 0.05757 0.05836 0.05933 0.05987 0.06288 Eigenvalues --- 0.06316 0.06414 0.06545 0.06671 0.06786 Eigenvalues --- 0.06867 0.06913 0.06993 0.07079 0.07119 Eigenvalues --- 0.07259 0.07320 0.07456 0.07744 0.07809 Eigenvalues --- 0.07979 0.08319 0.08510 0.09127 0.09321 Eigenvalues --- 0.09501 0.09613 0.10082 0.10219 0.10259 Eigenvalues --- 0.10324 0.10688 0.10711 0.10716 0.11012 Eigenvalues --- 0.11384 0.12042 0.12517 0.12895 0.13293 Eigenvalues --- 0.13524 0.15465 0.15683 0.15786 0.15849 Eigenvalues --- 0.15949 0.15975 0.15980 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16022 Eigenvalues --- 0.16045 0.16059 0.16227 0.16359 0.16967 Eigenvalues --- 0.17153 0.17537 0.17984 0.18143 0.18573 Eigenvalues --- 0.19062 0.19148 0.19297 0.19655 0.19822 Eigenvalues --- 0.20184 0.20470 0.20578 0.21183 0.21517 Eigenvalues --- 0.21792 0.22364 0.23665 0.23768 0.24900 Eigenvalues --- 0.24926 0.24958 0.24981 0.24987 0.24999 Eigenvalues --- 0.25008 0.25047 0.25140 0.25609 0.25812 Eigenvalues --- 0.26130 0.26429 0.26756 0.26882 0.27063 Eigenvalues --- 0.27213 0.27509 0.27659 0.27699 0.27953 Eigenvalues --- 0.28041 0.28309 0.28570 0.29002 0.30226 Eigenvalues --- 0.30370 0.30429 0.30458 0.30484 0.30527 Eigenvalues --- 0.30596 0.30666 0.30714 0.30778 0.30790 Eigenvalues --- 0.30826 0.30905 0.30987 0.31010 0.31035 Eigenvalues --- 0.31065 0.31086 0.31191 0.31527 0.31643 Eigenvalues --- 0.31772 0.31787 0.31805 0.31880 0.31941 Eigenvalues --- 0.31952 0.31956 0.32062 0.32328 0.32413 Eigenvalues --- 0.33496 0.33848 0.36448 0.37752 0.38744 Eigenvalues --- 0.39013 0.40156 0.40466 0.40696 0.40762 Eigenvalues --- 0.40819 0.41019 0.41566 0.41595 0.41704 Eigenvalues --- 0.41806 0.42564 0.42756 0.42932 0.43058 Eigenvalues --- 0.43166 0.43453 0.43474 0.43852 0.44273 Eigenvalues --- 0.44686 0.45074 0.45867 0.46422 0.49152 Eigenvalues --- 0.51525 0.52406 0.52608 0.53310 0.53364 Eigenvalues --- 0.53383 0.53456 0.53701 0.53796 0.53828 Eigenvalues --- 0.53897 0.54149 0.54262 0.54666 0.55617 Eigenvalues --- 0.59324 0.66606 0.87806 0.89234 0.90199 Eigenvalues --- 0.90552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.10153381D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 6.08D-04 SmlDif= 1.00D-05 RMS Error= 0.1257476725D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.46452 0.15364 0.34912 0.03272 Iteration 1 RMS(Cart)= 0.02537364 RMS(Int)= 0.00015791 Iteration 2 RMS(Cart)= 0.00034115 RMS(Int)= 0.00007835 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007835 ITry= 1 IFail=0 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 5.35D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53299 0.00035 0.00042 0.00017 0.00058 2.53357 R2 2.60631 -0.00023 -0.00004 -0.00024 -0.00028 2.60603 R3 2.84605 0.00069 0.00113 0.00032 0.00146 2.84751 R4 2.89854 0.00010 0.00020 -0.00012 0.00008 2.89862 R5 2.05890 0.00044 0.00194 -0.00108 0.00086 2.05976 R6 2.69104 0.00013 0.00176 -0.00112 0.00063 2.69168 R7 2.68563 -0.00030 -0.00150 0.00035 -0.00115 2.68448 R8 2.91337 -0.00010 -0.00019 -0.00033 -0.00051 2.91286 R9 2.07253 0.00030 0.00135 -0.00081 0.00054 2.07307 R10 2.66416 0.00005 0.00020 -0.00018 0.00002 2.66418 R11 2.84606 0.00008 0.00086 -0.00050 0.00036 2.84641 R12 2.07520 0.00017 0.00109 -0.00091 0.00018 2.07537 R13 2.68649 0.00002 -0.00113 0.00098 -0.00015 2.68635 R14 2.04870 0.00014 0.00086 -0.00068 0.00018 2.04888 R15 2.71801 -0.00009 -0.00022 -0.00050 -0.00073 2.71728 R16 1.83791 -0.00003 -0.00004 -0.00001 -0.00005 1.83786 R17 1.83566 -0.00005 -0.00014 0.00007 -0.00007 1.83559 R18 2.55235 -0.00022 0.00059 -0.00152 -0.00093 2.55142 R19 2.28528 0.00041 0.00072 -0.00060 0.00012 2.28540 R20 2.71597 -0.00012 0.00043 -0.00086 -0.00043 2.71554 R21 2.06223 0.00036 0.00109 -0.00047 0.00062 2.06285 R22 2.06543 -0.00001 0.00108 -0.00101 0.00007 2.06550 R23 2.06159 0.00018 0.00065 -0.00051 0.00015 2.06174 R24 2.88734 0.00026 0.00004 -0.00001 -0.00004 2.88730 R25 2.07485 0.00017 0.00161 -0.00152 0.00009 2.07494 R26 2.70319 -0.00122 -0.00274 0.00169 -0.00100 2.70218 R27 2.89673 -0.00116 -0.00019 -0.00102 -0.00121 2.89552 R28 2.90777 0.00018 -0.00115 0.00211 0.00097 2.90874 R29 2.06691 0.00035 0.00188 -0.00122 0.00067 2.06758 R30 2.66575 -0.00077 0.00216 -0.00204 0.00018 2.66594 R31 2.70926 -0.00189 -0.00151 -0.00174 -0.00325 2.70601 R32 2.92748 -0.00007 0.00045 -0.00105 -0.00058 2.92690 R33 2.07248 0.00035 0.00156 -0.00086 0.00070 2.07318 R34 2.67900 0.00200 0.00103 0.00142 0.00246 2.68146 R35 2.97591 0.00021 -0.00269 0.00277 0.00002 2.97593 R36 2.07305 0.00015 0.00176 -0.00147 0.00029 2.07334 R37 2.66759 -0.00024 -0.00009 -0.00022 -0.00031 2.66728 R38 2.06234 0.00032 0.00171 -0.00113 0.00058 2.06292 R39 2.71152 0.00012 0.00313 -0.00309 0.00004 2.71156 R40 1.85129 0.00037 0.00121 -0.00091 0.00030 1.85159 R41 1.84032 -0.00048 -0.00123 0.00038 -0.00085 1.83947 R42 2.51650 0.00094 0.00117 -0.00025 0.00092 2.51742 R43 2.29040 -0.00027 0.00060 -0.00087 -0.00027 2.29013 R44 1.86055 -0.00006 -0.00001 -0.00040 -0.00041 1.86013 R45 2.89817 0.00022 -0.00151 0.00126 -0.00024 2.89793 R46 2.07514 0.00023 0.00119 -0.00085 0.00034 2.07547 R47 2.69429 0.00015 -0.00002 -0.00001 -0.00004 2.69425 R48 2.87431 0.00086 0.00193 -0.00042 0.00151 2.87582 R49 2.93112 0.00082 0.00099 0.00137 0.00235 2.93347 R50 2.06476 0.00014 0.00151 -0.00141 0.00011 2.06487 R51 2.69110 -0.00065 -0.00149 0.00044 -0.00109 2.69001 R52 2.66012 0.00032 0.00048 0.00056 0.00104 2.66116 R53 2.90838 -0.00006 0.00080 0.00002 0.00084 2.90922 R54 2.07465 0.00026 0.00115 -0.00081 0.00035 2.07500 R55 2.67807 -0.00015 0.00024 -0.00040 -0.00016 2.67790 R56 2.97730 -0.00116 -0.00185 -0.00097 -0.00278 2.97452 R57 2.06457 0.00027 0.00170 -0.00123 0.00047 2.06504 R58 2.69686 0.00040 0.00022 -0.00009 0.00013 2.69699 R59 2.05589 0.00002 -0.00022 0.00054 0.00032 2.05622 R60 2.70955 -0.00032 0.00002 0.00004 0.00005 2.70960 R61 1.84151 0.00003 -0.00015 0.00014 -0.00002 1.84150 R62 1.84565 -0.00013 0.00060 -0.00060 0.00000 1.84564 R63 2.52059 0.00054 0.00009 0.00051 0.00060 2.52119 R64 2.29865 0.00011 0.00094 -0.00108 -0.00014 2.29851 R65 2.72994 -0.00009 0.00009 -0.00018 -0.00009 2.72985 R66 2.05764 0.00033 0.00116 -0.00058 0.00058 2.05822 R67 2.06356 0.00027 0.00098 -0.00049 0.00050 2.06406 R68 2.06310 0.00027 0.00101 -0.00055 0.00046 2.06357 R69 2.93621 0.00080 0.00149 0.00105 0.00253 2.93874 R70 2.07162 0.00015 0.00122 -0.00114 0.00009 2.07171 R71 2.66944 -0.00046 -0.00001 -0.00095 -0.00097 2.66847 R72 2.91072 0.00008 -0.00030 0.00080 0.00050 2.91122 R73 2.94605 0.00006 0.00069 -0.00058 0.00012 2.94617 R74 2.06981 0.00012 0.00119 -0.00115 0.00004 2.06985 R75 2.70965 0.00016 -0.00162 0.00106 -0.00056 2.70909 R76 2.61663 -0.00046 0.00236 -0.00245 -0.00008 2.61654 R77 2.90544 -0.00026 -0.00029 -0.00012 -0.00041 2.90503 R78 2.07489 0.00023 0.00161 -0.00126 0.00035 2.07524 R79 2.69721 0.00044 -0.00226 0.00250 0.00024 2.69745 R80 2.90790 -0.00053 0.00068 -0.00096 -0.00028 2.90762 R81 2.07002 0.00022 0.00127 -0.00094 0.00033 2.07034 R82 2.66829 0.00044 -0.00062 0.00133 0.00071 2.66900 R83 2.07002 0.00015 0.00123 -0.00108 0.00016 2.07018 R84 1.84294 0.00027 -0.00045 0.00075 0.00030 1.84324 R85 1.83301 0.00001 0.00045 -0.00032 0.00013 1.83314 R86 1.84421 -0.00008 -0.00011 0.00000 -0.00011 1.84410 R87 2.52514 -0.00032 0.00045 -0.00095 -0.00050 2.52464 R88 2.29860 0.00081 0.00071 -0.00030 0.00041 2.29902 R89 2.72257 0.00026 0.00045 0.00003 0.00047 2.72304 R90 2.06341 0.00024 0.00093 -0.00051 0.00042 2.06383 R91 2.06590 0.00023 0.00095 -0.00052 0.00043 2.06633 R92 2.05793 0.00030 0.00120 -0.00065 0.00054 2.05848 A1 2.16453 -0.00023 0.00028 -0.00074 -0.00045 2.16408 A2 2.10740 -0.00040 0.00070 -0.00134 -0.00064 2.10676 A3 2.01099 0.00063 -0.00100 0.00204 0.00104 2.01203 A4 1.94981 -0.00005 0.00026 -0.00016 0.00009 1.94990 A5 1.97587 0.00012 0.00044 -0.00077 -0.00032 1.97555 A6 1.84317 0.00008 -0.00025 0.00091 0.00066 1.84384 A7 1.84000 -0.00016 -0.00248 0.00107 -0.00142 1.83858 A8 1.92263 0.00017 0.00316 -0.00133 0.00183 1.92446 A9 1.93397 -0.00017 -0.00097 0.00020 -0.00077 1.93320 A10 1.92974 -0.00016 -0.00211 0.00016 -0.00193 1.92780 A11 1.87607 0.00011 0.00105 -0.00018 0.00087 1.87694 A12 1.92454 -0.00004 -0.00045 0.00021 -0.00025 1.92429 A13 1.89375 -0.00001 0.00086 -0.00132 -0.00046 1.89329 A14 1.98138 0.00012 0.00053 0.00089 0.00141 1.98279 A15 1.85363 -0.00001 0.00030 0.00015 0.00046 1.85409 A16 1.92222 0.00003 -0.00192 0.00058 -0.00131 1.92092 A17 1.88895 0.00002 -0.00007 0.00008 0.00001 1.88896 A18 1.96308 -0.00012 0.00108 -0.00095 0.00012 1.96320 A19 1.91537 -0.00007 -0.00077 0.00029 -0.00048 1.91488 A20 1.95448 0.00011 0.00098 0.00013 0.00110 1.95558 A21 1.81560 0.00002 0.00076 -0.00015 0.00062 1.81622 A22 2.14605 0.00012 0.00010 -0.00019 -0.00006 2.14598 A23 2.06869 -0.00017 0.00024 -0.00061 -0.00038 2.06830 A24 2.06838 0.00005 -0.00033 0.00079 0.00045 2.06883 A25 2.03526 0.00009 -0.00084 0.00105 0.00022 2.03548 A26 2.05328 0.00027 0.00059 -0.00088 -0.00030 2.05298 A27 1.86337 0.00008 0.00067 -0.00066 0.00001 1.86338 A28 1.87850 0.00004 0.00103 -0.00087 0.00016 1.87866 A29 2.09413 0.00128 0.00145 0.00137 0.00288 2.09701 A30 2.10381 -0.00019 -0.00010 0.00044 0.00040 2.10421 A31 2.08525 -0.00109 -0.00153 -0.00182 -0.00329 2.08196 A32 2.16171 0.00133 -0.00001 0.00256 0.00255 2.16426 A33 1.83326 -0.00013 -0.00033 -0.00032 -0.00065 1.83261 A34 1.95070 0.00010 -0.00136 0.00163 0.00027 1.95097 A35 1.93577 0.00002 0.00094 -0.00105 -0.00012 1.93565 A36 1.90895 0.00004 -0.00025 0.00061 0.00037 1.90932 A37 1.92078 0.00001 0.00056 -0.00032 0.00023 1.92102 A38 1.91294 -0.00004 0.00042 -0.00052 -0.00011 1.91283 A39 1.88296 -0.00033 -0.00040 0.00241 0.00198 1.88495 A40 1.90369 0.00039 0.00449 -0.00372 0.00108 1.90477 A41 1.99623 0.00169 0.00114 0.00096 0.00195 1.99818 A42 1.93282 0.00042 0.00020 0.00041 0.00062 1.93344 A43 1.86906 -0.00002 0.00123 -0.00015 0.00113 1.87019 A44 1.87924 -0.00213 -0.00671 0.00017 -0.00675 1.87248 A45 1.90141 0.00009 -0.00348 0.00386 0.00024 1.90164 A46 1.96987 0.00037 -0.00161 0.00115 0.00010 1.96996 A47 1.98220 -0.00037 0.00299 0.00075 0.00361 1.98581 A48 1.88148 0.00000 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0.00702 0.00832 -0.47267 D139 -2.54673 0.00026 0.00030 0.01016 0.01044 -2.53629 D140 1.61526 -0.00005 -0.00001 0.00799 0.00796 1.62323 D141 -2.60023 0.00022 -0.00031 0.00407 0.00374 -2.59649 D142 1.61721 0.00027 -0.00134 0.00721 0.00586 1.62307 D143 -0.50398 -0.00005 -0.00166 0.00504 0.00339 -0.50059 D144 -0.56447 -0.00051 0.00683 -0.01325 -0.00642 -0.57090 D145 -2.67446 -0.00036 0.00679 -0.01129 -0.00452 -2.67898 D146 1.53316 0.00068 0.00864 -0.00829 0.00033 1.53349 D147 -2.36449 -0.00032 -0.00944 0.00357 -0.00585 -2.37034 D148 -0.24420 0.00010 -0.01041 0.00470 -0.00571 -0.24991 D149 1.76829 -0.00087 -0.01204 0.00187 -0.01018 1.75811 D150 0.80627 -0.00010 -0.01839 0.01146 -0.00693 0.79934 D151 2.89653 -0.00012 -0.02206 0.01485 -0.00719 2.88934 D152 -1.37105 0.00029 -0.02290 0.02001 -0.00289 -1.37393 D153 2.87294 -0.00008 -0.01647 0.00927 -0.00720 2.86574 D154 -1.31999 -0.00010 -0.02015 0.01267 -0.00747 -1.32745 D155 0.69563 0.00031 -0.02099 0.01782 -0.00316 0.69246 D156 -1.33966 -0.00033 -0.01755 0.00853 -0.00904 -1.34870 D157 0.75060 -0.00034 -0.02123 0.01192 -0.00930 0.74129 D158 2.76621 0.00006 -0.02207 0.01708 -0.00500 2.76121 D159 1.03681 0.00049 -0.00011 0.00889 0.00874 1.04555 D160 -3.08749 0.00011 0.00117 0.00806 0.00927 -3.07822 D161 -1.05321 -0.00003 -0.00070 0.00641 0.00571 -1.04750 D162 -2.15751 -0.00032 0.02418 -0.02033 0.00384 -2.15367 D163 -0.12168 -0.00008 0.02391 -0.02062 0.00328 -0.11840 D164 1.98946 -0.00015 0.02552 -0.02184 0.00368 1.99314 D165 2.06836 -0.00018 0.02791 -0.02448 0.00341 2.07178 D166 -2.17899 0.00007 0.02764 -0.02477 0.00285 -2.17614 D167 -0.06785 -0.00001 0.02925 -0.02599 0.00326 -0.06460 D168 0.01732 0.00023 0.03003 -0.02679 0.00324 0.02056 D169 2.05315 0.00047 0.02976 -0.02707 0.00268 2.05584 D170 -2.11890 0.00040 0.03136 -0.02829 0.00309 -2.11581 D171 1.77209 0.00006 -0.00435 0.00255 -0.00174 1.77036 D172 -0.43115 0.00008 -0.00921 0.00792 -0.00136 -0.43251 D173 -2.50641 0.00041 -0.00616 0.00695 0.00079 -2.50563 D174 2.77074 0.00039 0.00175 0.00681 0.00856 2.77929 D175 -1.41023 0.00046 0.00202 0.00877 0.01079 -1.39944 D176 0.69459 -0.00006 0.00090 0.00629 0.00719 0.70178 D177 3.14101 -0.00071 -0.00962 -0.01873 -0.02834 3.11267 D178 0.02262 0.00073 0.00882 0.01915 0.02796 0.05058 D179 3.13773 -0.00003 -0.00048 -0.00115 -0.00163 3.13610 D180 -1.05334 0.00000 -0.00087 -0.00059 -0.00146 -1.05481 D181 1.05373 -0.00004 -0.00078 -0.00104 -0.00182 1.05191 D182 -2.50757 -0.00033 0.00291 0.00260 0.00551 -2.50206 D183 1.65222 0.00031 0.00160 0.00363 0.00522 1.65744 D184 -0.44123 0.00011 0.00330 0.00296 0.00626 -0.43497 D185 1.75727 -0.00037 0.00376 0.00312 0.00688 1.76415 D186 -0.36612 0.00027 0.00245 0.00415 0.00659 -0.35953 D187 -2.45957 0.00007 0.00415 0.00348 0.00763 -2.45194 D188 -0.49503 -0.00037 0.00273 0.00220 0.00493 -0.49010 D189 -2.61842 0.00027 0.00142 0.00322 0.00464 -2.61378 D190 1.57131 0.00008 0.00312 0.00256 0.00568 1.57699 D191 -0.74551 -0.00002 -0.00169 -0.00211 -0.00380 -0.74931 D192 -2.79076 -0.00012 -0.00115 -0.00198 -0.00312 -2.79388 D193 1.48486 0.00002 0.00010 -0.00196 -0.00185 1.48301 D194 2.35819 -0.00049 -0.00877 -0.01495 -0.02372 2.33447 D195 -0.82378 0.00027 -0.00008 -0.00161 -0.00169 -0.82547 D196 -1.89000 -0.00038 -0.00862 -0.01527 -0.02390 -1.91390 D197 1.21121 0.00038 0.00007 -0.00194 -0.00187 1.20934 D198 0.11230 -0.00044 -0.00981 -0.01563 -0.02545 0.08686 D199 -3.06967 0.00033 -0.00112 -0.00230 -0.00342 -3.07309 D200 1.67338 -0.00006 0.01114 -0.00766 0.00348 1.67686 D201 -0.42712 -0.00002 0.01391 -0.00884 0.00508 -0.42204 D202 -2.54240 0.00005 0.01268 -0.00670 0.00598 -2.53642 D203 -0.44448 0.00002 0.00882 -0.00429 0.00453 -0.43996 D204 -2.54498 0.00006 0.01159 -0.00546 0.00613 -2.53885 D205 1.62292 0.00014 0.01036 -0.00333 0.00703 1.62995 D206 -2.52897 0.00004 0.00935 -0.00527 0.00408 -2.52489 D207 1.65371 0.00008 0.01213 -0.00645 0.00568 1.65940 D208 -0.46157 0.00015 0.01089 -0.00431 0.00659 -0.45499 D209 1.19280 0.00002 -0.00379 0.00172 -0.00205 1.19075 D210 -0.94436 0.00019 -0.00488 0.00444 -0.00043 -0.94479 D211 -2.97326 0.00012 -0.00217 0.00142 -0.00074 -2.97400 D212 0.90745 -0.00008 0.03785 -0.04106 -0.00321 0.90424 D213 3.03483 -0.00027 0.03648 -0.04080 -0.00431 3.03053 D214 -1.18922 -0.00042 0.03563 -0.04082 -0.00521 -1.19443 D215 -0.59808 -0.00014 -0.00886 0.00664 -0.00223 -0.60031 D216 1.44016 0.00000 -0.00943 0.00908 -0.00035 1.43981 D217 -2.81387 0.00013 -0.00884 0.00899 0.00014 -2.81372 D218 1.50049 -0.00016 -0.01113 0.00721 -0.00393 1.49656 D219 -2.74445 -0.00001 -0.01170 0.00965 -0.00205 -2.74650 D220 -0.71530 0.00012 -0.01111 0.00955 -0.00155 -0.71685 D221 -2.70116 -0.00019 -0.01133 0.00686 -0.00447 -2.70563 D222 -0.66292 -0.00004 -0.01190 0.00930 -0.00259 -0.66551 D223 1.36624 0.00009 -0.01130 0.00921 -0.00209 1.36414 D224 1.37774 0.00041 -0.05536 0.05507 -0.00029 1.37745 D225 -2.78893 0.00027 -0.05504 0.05664 0.00160 -2.78733 D226 -0.72207 0.00035 -0.05624 0.05712 0.00088 -0.72119 D227 -1.06392 -0.00046 0.00111 -0.00842 -0.00731 -1.07123 D228 1.02403 0.00001 0.00291 -0.00681 -0.00390 1.02013 D229 3.12056 0.00014 0.00195 -0.00595 -0.00399 3.11656 D230 -3.09459 -0.00048 0.00028 -0.00917 -0.00889 -3.10348 D231 -1.00664 -0.00002 0.00208 -0.00756 -0.00548 -1.01211 D232 1.08989 0.00012 0.00112 -0.00669 -0.00557 1.08432 D233 1.16075 -0.00066 0.00010 -0.00990 -0.00980 1.15095 D234 -3.03448 -0.00020 0.00190 -0.00829 -0.00639 -3.04087 D235 -0.93796 -0.00006 0.00094 -0.00742 -0.00648 -0.94444 D236 0.94623 -0.00006 -0.00173 -0.00344 -0.00516 0.94107 D237 -1.25597 0.00005 -0.00073 -0.00295 -0.00369 -1.25966 D238 2.98363 -0.00009 -0.00034 -0.00444 -0.00478 2.97884 D239 3.10082 0.00043 0.00330 0.00992 0.01322 3.11403 D240 0.00011 -0.00034 -0.00551 -0.00360 -0.00910 -0.00899 D241 -0.96022 -0.00004 0.00247 -0.00402 -0.00155 -0.96177 D242 1.14872 -0.00004 0.00255 -0.00414 -0.00159 1.14713 D243 -3.05258 -0.00004 0.00239 -0.00394 -0.00155 -3.05413 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.144611 0.001800 NO RMS Displacement 0.025389 0.001200 NO Predicted change in Energy=-3.409524D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:29:28 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.349183 -0.148732 -0.420435 2 6 0 5.466716 0.217230 0.998564 3 6 0 5.669607 1.726082 0.811494 4 6 0 6.139245 2.032537 -0.624297 5 6 0 7.153995 1.010435 -1.065207 6 1 0 6.454568 2.043144 1.509182 7 1 0 5.264352 1.995837 -1.287130 8 1 0 7.745185 1.216006 -1.950517 9 1 0 5.228031 -0.032589 2.032330 10 8 0 6.626225 -0.547903 0.684002 11 8 0 4.385842 -0.132589 0.145716 12 8 0 4.503963 2.425344 1.185545 13 1 0 3.765542 2.019995 0.699453 14 8 0 6.624181 3.361319 -0.765677 15 1 0 7.435525 3.436377 -0.236896 16 6 0 8.382873 -1.133155 -0.903084 17 8 0 8.948823 -2.001218 -0.037591 18 8 0 8.716806 -1.153990 -2.065264 19 6 0 8.955481 -1.824893 1.388538 20 1 0 9.844781 -2.354980 1.734624 21 1 0 9.030260 -0.770462 1.666513 22 1 0 8.061731 -2.259511 1.838705 23 6 0 2.345406 -1.006734 1.103019 24 6 0 1.277987 -0.661270 -1.050561 25 6 0 1.885668 -2.050508 -1.315141 26 6 0 3.385941 -2.078412 -0.931292 27 6 0 3.675711 -1.349215 0.434097 28 1 0 1.811668 -1.946353 1.297623 29 1 0 1.841621 -2.231760 -2.396247 30 1 0 3.640720 -3.139081 -0.813662 31 1 0 4.279904 -1.979940 1.088950 32 1 0 1.671768 0.045115 -1.787474 33 8 0 1.586624 -0.163180 0.232744 34 8 0 -0.137901 -0.601770 -1.256050 35 8 0 1.212071 -3.076164 -0.602562 36 1 0 0.401926 -3.287975 -1.111332 37 8 0 4.127501 -1.525595 -1.997459 38 1 0 4.655134 -0.795590 -1.628393 39 6 0 2.478011 -0.276336 2.443434 40 8 0 1.601771 0.700351 2.673517 41 8 0 3.311937 -0.612657 3.255911 42 6 0 -2.058125 0.132158 -0.055292 43 6 0 -3.814001 -0.961659 -1.218192 44 6 0 -3.276559 -2.228691 -0.500212 45 6 0 -1.741142 -2.333028 -0.540762 46 6 0 -1.013704 -0.983166 -0.185337 47 1 0 -2.667348 -0.059351 0.838252 48 1 0 -3.678085 -3.104494 -1.026939 49 1 0 -1.471610 -3.091598 0.198204 50 1 0 -0.457828 -1.076473 0.745396 51 1 0 -4.008929 -1.163732 -2.274185 52 8 0 -2.876980 0.109932 -1.222214 53 8 0 -4.997138 -0.562299 -0.567198 54 8 0 -3.646562 -2.255712 0.867450 55 1 0 -4.620940 -2.248530 0.879401 56 8 0 -1.306441 -2.812045 -1.812938 57 1 0 -0.998115 -2.023751 -2.300193 58 6 0 -1.410236 1.495121 0.140915 59 8 0 -1.933098 2.448787 -0.631812 60 8 0 -0.559145 1.696988 0.986091 61 6 0 -1.377227 3.770534 -0.456352 62 1 0 -1.914381 4.402566 -1.162239 63 1 0 -1.527794 4.112014 0.570163 64 1 0 -0.308481 3.761125 -0.680269 65 6 0 -7.406822 -0.301850 -0.530846 66 6 0 -6.821076 1.795004 0.443588 67 6 0 -5.916114 2.253374 -0.740288 68 6 0 -5.965781 1.253642 -1.907031 69 6 0 -6.112855 -0.186492 -1.385669 70 1 0 -8.207338 -0.667314 -1.184674 71 1 0 -4.880796 2.335414 -0.383413 72 1 0 -6.864273 1.488447 -2.488297 73 1 0 -6.171382 -0.874271 -2.236338 74 1 0 -6.242371 1.258715 1.203335 75 8 0 -7.863862 0.945997 -0.053357 76 8 0 -7.410603 2.877763 1.073864 77 1 0 -7.831023 3.391428 0.359160 78 8 0 -6.365461 3.508556 -1.250346 79 1 0 -6.041935 4.197232 -0.648628 80 8 0 -4.877932 1.388706 -2.797614 81 1 0 -4.051884 1.333409 -2.281006 82 6 0 -7.253745 -1.366888 0.571681 83 8 0 -7.685175 -0.937269 1.760860 84 8 0 -6.807100 -2.479745 0.366397 85 1 0 1.011559 0.855679 1.901216 86 6 0 -7.607044 -1.891874 2.837438 87 1 0 -8.134750 -2.810208 2.571094 88 1 0 -6.563460 -2.129215 3.061588 89 1 0 -8.078573 -1.404105 3.689679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1345061 0.0229350 0.0218608 Leave Link 202 at Thu Mar 27 11:29:28 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7794.6842136714 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:29:28 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 733 733 733 733 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:29:30 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:29:31 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.002274 -0.000976 -0.002163 Rot= 1.000000 0.000317 0.000081 0.000075 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86222890706 Leave Link 401 at Thu Mar 27 11:29:36 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95870457642 DIIS: error= 9.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95870457642 IErMin= 1 ErrMin= 9.26D-04 ErrMax= 9.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-03 BMatP= 1.82D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.346 Goal= None Shift= 0.000 RMSDP=9.68D-05 MaxDP=1.01D-02 OVMax= 7.81D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 9.68D-05 CP: 1.00D+00 E= -2856.96203458670 Delta-E= -0.003330010282 Rises=F Damp=F DIIS: error= 9.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96203458670 IErMin= 2 ErrMin= 9.39D-05 ErrMax= 9.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 1.82D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.106D+01 Coeff: -0.575D-01 0.106D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.08D-03 DE=-3.33D-03 OVMax= 1.94D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 1.06D+00 E= -2856.96204259937 Delta-E= -0.000008012661 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96204259937 IErMin= 2 ErrMin= 9.39D-05 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-05 BMatP= 3.61D-05 IDIUse=3 WtCom= 4.13D-01 WtEn= 5.87D-01 Coeff-Com: -0.462D-01 0.624D+00 0.422D+00 Coeff-En: 0.000D+00 0.431D+00 0.569D+00 Coeff: -0.191D-01 0.511D+00 0.509D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.46D-03 DE=-8.01D-06 OVMax= 2.02D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.23D-06 CP: 1.00D+00 1.08D+00 3.48D-01 E= -2856.96207127479 Delta-E= -0.000028675424 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96207127479 IErMin= 2 ErrMin= 9.39D-05 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 3.61D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.168D-01 0.187D+00 0.353D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.277D+00 0.723D+00 Coeff: -0.168D-01 0.187D+00 0.353D+00 0.477D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=6.88D-04 DE=-2.87D-05 OVMax= 9.56D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96201531973 Delta-E= 0.000055955061 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96201531973 IErMin= 1 ErrMin= 6.92D-05 ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-06 BMatP= 7.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=6.88D-04 DE= 5.60D-05 OVMax= 4.92D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.96202009251 Delta-E= -0.000004772779 Rises=F Damp=F DIIS: error= 6.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96202009251 IErMin= 2 ErrMin= 6.30D-05 ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 7.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D+00 0.662D+00 Coeff: 0.338D+00 0.662D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=5.88D-04 DE=-4.77D-06 OVMax= 7.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 1.00D+00 9.94D-01 E= -2856.96201957024 Delta-E= 0.000000522266 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96202009251 IErMin= 2 ErrMin= 6.30D-05 ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02 0.524D+00 0.475D+00 Coeff: 0.171D-02 0.524D+00 0.475D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=3.55D-04 DE= 5.22D-07 OVMax= 4.26D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.85D-07 CP: 1.00D+00 1.01D+00 4.91D-01 E= -2856.96202250637 Delta-E= -0.000002936129 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96202250637 IErMin= 4 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-08 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02 0.316D+00 0.299D+00 0.391D+00 Coeff: -0.585D-02 0.316D+00 0.299D+00 0.391D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=2.92D-05 DE=-2.94D-06 OVMax= 4.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.01D+00 4.94D-01 4.82D-01 E= -2856.96202257463 Delta-E= -0.000000068261 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96202257463 IErMin= 5 ErrMin= 6.71D-07 ErrMax= 6.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 9.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-02 0.120D+00 0.115D+00 0.174D+00 0.594D+00 Coeff: -0.263D-02 0.120D+00 0.115D+00 0.174D+00 0.594D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=3.98D-06 DE=-6.83D-08 OVMax= 4.43D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.68D-08 CP: 1.00D+00 1.01D+00 4.95D-01 4.88D-01 8.39D-01 E= -2856.96202257548 Delta-E= -0.000000000846 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96202257548 IErMin= 6 ErrMin= 4.24D-07 ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-03 0.249D-01 0.242D-01 0.435D-01 0.315D+00 0.593D+00 Coeff: -0.663D-03 0.249D-01 0.242D-01 0.435D-01 0.315D+00 0.593D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.53D-06 DE=-8.46D-10 OVMax= 3.40D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.01D+00 4.95D-01 4.89D-01 8.72D-01 CP: 7.89D-01 E= -2856.96202257553 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96202257553 IErMin= 7 ErrMin= 3.08D-07 ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-04-0.151D-02-0.116D-02 0.250D-02 0.118D+00 0.392D+00 Coeff-Com: 0.491D+00 Coeff: -0.520D-04-0.151D-02-0.116D-02 0.250D-02 0.118D+00 0.392D+00 Coeff: 0.491D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=8.96D-09 MaxDP=1.22D-06 DE=-4.91D-11 OVMax= 1.78D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.52D-09 CP: 1.00D+00 1.01D+00 4.95D-01 4.91D-01 8.86D-01 CP: 8.21D-01 5.97D-01 E= -2856.96202257538 Delta-E= 0.000000000151 Rises=F Damp=F DIIS: error= 7.82D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96202257553 IErMin= 8 ErrMin= 7.82D-08 ErrMax= 7.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-12 BMatP= 4.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-04-0.367D-02-0.336D-02-0.316D-02 0.395D-01 0.182D+00 Coeff-Com: 0.305D+00 0.484D+00 Coeff: 0.371D-04-0.367D-02-0.336D-02-0.316D-02 0.395D-01 0.182D+00 Coeff: 0.305D+00 0.484D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=3.07D-07 DE= 1.51D-10 OVMax= 5.41D-07 SCF Done: E(RB3LYP) = -2856.96202258 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0086 KE= 2.832501130750D+03 PE=-2.228063799233D+04 EE= 8.796490625329D+03 Leave Link 502 at Thu Mar 27 11:32:47 2014, MaxMem= 1048576000 cpu: 1520.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:32:47 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:32:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:33:42 2014, MaxMem= 1048576000 cpu: 438.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.92833606D+00 4.03524996D-01 7.62343522D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607026 -0.000599380 0.000198194 2 6 -0.000235726 0.000021708 -0.000335592 3 6 -0.000024172 0.000090609 -0.000010564 4 6 0.000046401 0.000107064 0.000082138 5 6 -0.000139068 0.000089633 -0.000140652 6 1 0.000095318 0.000054957 0.000040292 7 1 -0.000051205 -0.000054175 -0.000108454 8 1 0.000122742 -0.000010547 -0.000017637 9 1 0.000043102 0.000037066 0.000184078 10 8 0.000456759 -0.000292823 -0.000137199 11 8 0.000078260 0.000285382 0.000181469 12 8 0.000030715 -0.000228608 0.000058027 13 1 -0.000019363 0.000159770 -0.000077906 14 8 -0.000055103 -0.000060188 0.000041102 15 1 0.000006952 0.000000977 -0.000040667 16 6 0.001424197 0.000991396 0.000725706 17 8 -0.000480952 -0.000147274 0.000027743 18 8 -0.000446461 -0.000280573 -0.000634413 19 6 -0.000045956 -0.000045343 -0.000265888 20 1 0.000042991 -0.000064996 0.000055087 21 1 -0.000014277 0.000097309 -0.000011604 22 1 -0.000151540 -0.000016545 0.000134768 23 6 -0.000160606 -0.000588982 -0.000237002 24 6 -0.000691913 -0.000018165 -0.000398165 25 6 0.000618466 0.000416000 -0.000201641 26 6 0.000067399 0.000216718 -0.000115359 27 6 0.000069030 0.000058733 -0.000373180 28 1 -0.000276719 -0.000184392 -0.000036861 29 1 -0.000020852 0.000043560 -0.000154713 30 1 -0.000016626 -0.000141575 0.000226880 31 1 0.000084925 -0.000086794 0.000108410 32 1 0.000330436 0.000008496 -0.000104937 33 8 0.000449535 0.000292983 0.000586326 34 8 0.000556792 0.000423550 0.000052712 35 8 0.000099683 -0.000262194 0.000137930 36 1 -0.000522763 -0.000086395 0.000281133 37 8 -0.000158006 0.000344121 0.000390502 38 1 -0.000066372 -0.000219813 -0.000046245 39 6 0.001112870 0.000590668 -0.000372279 40 8 -0.000371843 -0.000026216 0.000086592 41 8 -0.000335200 -0.000317602 0.000192028 42 6 0.000567319 -0.000176300 -0.000465497 43 6 -0.000131547 0.000009764 -0.000272272 44 6 0.000151878 -0.000063846 0.000353272 45 6 0.000098922 0.000367549 -0.000321967 46 6 -0.000486254 -0.000509424 0.000159610 47 1 0.000087064 0.000214161 0.000155425 48 1 -0.000005233 -0.000090716 -0.000123094 49 1 0.000135414 -0.000066471 -0.000072370 50 1 -0.000364309 0.000153878 -0.000078718 51 1 -0.000038256 -0.000026406 -0.000089536 52 8 0.000287746 -0.000362571 -0.000198129 53 8 0.000290213 -0.000162426 0.000370263 54 8 -0.000163149 0.000248048 -0.000277141 55 1 -0.000277382 0.000087763 0.000292113 56 8 -0.000358386 -0.000460983 -0.000266145 57 1 0.000257988 -0.000240671 0.000151366 58 6 -0.002950258 0.000587262 0.002737580 59 8 0.000600262 0.000017916 -0.000992774 60 8 0.001347924 -0.000410814 -0.000795862 61 6 0.000060129 -0.000078434 -0.000018623 62 1 -0.000033889 0.000034825 -0.000117685 63 1 -0.000032410 -0.000016251 0.000096404 64 1 0.000086502 0.000068935 -0.000009114 65 6 -0.000659962 0.000178946 0.000275802 66 6 -0.000294832 0.000666231 0.000243821 67 6 0.000156421 -0.000392744 -0.000162959 68 6 -0.000106379 0.000012836 0.000363548 69 6 0.000400861 0.000027004 -0.000132713 70 1 0.000044277 -0.000156330 -0.000179076 71 1 0.000007049 0.000085915 0.000159136 72 1 -0.000096342 0.000013160 -0.000076155 73 1 -0.000046670 -0.000097193 -0.000075951 74 1 0.000207353 -0.000018183 -0.000065493 75 8 0.000004639 -0.000453306 -0.000156042 76 8 -0.000200231 -0.000625879 -0.000026507 77 1 0.000389292 0.000224618 -0.000185035 78 8 -0.000523069 0.000291977 0.000387939 79 1 0.000366339 0.000019062 -0.000378480 80 8 -0.000034642 0.000101886 -0.000210407 81 1 0.000025531 0.000094723 -0.000042322 82 6 0.000803465 0.000706844 0.000433409 83 8 -0.000145374 -0.000038367 -0.000133853 84 8 -0.000073222 -0.000488436 -0.000352487 85 1 -0.000206293 0.000143808 0.000080664 86 6 0.000046017 -0.000091700 0.000078178 87 1 -0.000070387 -0.000040391 -0.000015580 88 1 0.000087010 0.000021880 -0.000062162 89 1 -0.000055967 0.000090730 0.000045460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950258 RMS 0.000395700 Leave Link 716 at Thu Mar 27 11:33:42 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412779 RMS 0.000238635 Search for a local minimum. Step number 17 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23864D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.45D-04 DEPred=-3.41D-04 R= 4.24D-01 Trust test= 4.24D-01 RLast= 1.41D-01 DXMaxT set to 5.35D-01 ITU= 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00145 0.00308 0.00338 0.00416 0.00437 Eigenvalues --- 0.00484 0.00506 0.00553 0.00640 0.00681 Eigenvalues --- 0.00792 0.00910 0.01000 0.01055 0.01094 Eigenvalues --- 0.01165 0.01213 0.01272 0.01279 0.01328 Eigenvalues --- 0.01346 0.01401 0.01417 0.01440 0.01457 Eigenvalues --- 0.01471 0.01481 0.01526 0.01543 0.01549 Eigenvalues --- 0.01570 0.01614 0.01654 0.01861 0.01971 Eigenvalues --- 0.02174 0.02189 0.02212 0.02285 0.02395 Eigenvalues --- 0.02730 0.02777 0.03028 0.03169 0.03492 Eigenvalues --- 0.03589 0.03666 0.03818 0.03942 0.03995 Eigenvalues --- 0.04077 0.04329 0.04443 0.04461 0.04570 Eigenvalues --- 0.04655 0.04717 0.04782 0.04873 0.04922 Eigenvalues --- 0.04960 0.05049 0.05125 0.05139 0.05163 Eigenvalues --- 0.05224 0.05242 0.05381 0.05489 0.05534 Eigenvalues --- 0.05756 0.05840 0.05935 0.05986 0.06273 Eigenvalues --- 0.06346 0.06466 0.06579 0.06745 0.06782 Eigenvalues --- 0.06856 0.06921 0.07009 0.07081 0.07123 Eigenvalues --- 0.07317 0.07347 0.07497 0.07733 0.07797 Eigenvalues --- 0.08011 0.08378 0.08497 0.09266 0.09335 Eigenvalues --- 0.09525 0.09604 0.10081 0.10224 0.10261 Eigenvalues --- 0.10500 0.10689 0.10710 0.10719 0.11130 Eigenvalues --- 0.11404 0.12019 0.12709 0.13178 0.13329 Eigenvalues --- 0.13621 0.15563 0.15719 0.15793 0.15836 Eigenvalues --- 0.15961 0.15972 0.15989 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16017 0.16046 Eigenvalues --- 0.16068 0.16101 0.16366 0.16534 0.17097 Eigenvalues --- 0.17152 0.17574 0.17952 0.18221 0.18848 Eigenvalues --- 0.19074 0.19152 0.19272 0.19650 0.19845 Eigenvalues --- 0.20253 0.20469 0.20848 0.21521 0.21691 Eigenvalues --- 0.21856 0.22735 0.23744 0.23910 0.24882 Eigenvalues --- 0.24919 0.24970 0.24986 0.24991 0.25000 Eigenvalues --- 0.25019 0.25100 0.25354 0.25563 0.25857 Eigenvalues --- 0.26169 0.26467 0.26720 0.26897 0.27148 Eigenvalues --- 0.27219 0.27507 0.27680 0.27705 0.27952 Eigenvalues --- 0.28077 0.28325 0.28563 0.30061 0.30237 Eigenvalues --- 0.30371 0.30430 0.30481 0.30504 0.30571 Eigenvalues --- 0.30664 0.30691 0.30769 0.30789 0.30829 Eigenvalues --- 0.30842 0.30916 0.30990 0.31033 0.31065 Eigenvalues --- 0.31088 0.31151 0.31428 0.31581 0.31696 Eigenvalues --- 0.31773 0.31787 0.31806 0.31884 0.31940 Eigenvalues --- 0.31951 0.31956 0.32080 0.32404 0.32563 Eigenvalues --- 0.33498 0.33859 0.36629 0.38208 0.38740 Eigenvalues --- 0.39416 0.40067 0.40595 0.40690 0.40779 Eigenvalues --- 0.40899 0.41058 0.41531 0.41670 0.41710 Eigenvalues --- 0.42048 0.42625 0.42774 0.42988 0.43162 Eigenvalues --- 0.43225 0.43472 0.43573 0.43926 0.44251 Eigenvalues --- 0.44677 0.45085 0.45840 0.46356 0.48993 Eigenvalues --- 0.51588 0.52402 0.52704 0.53251 0.53345 Eigenvalues --- 0.53404 0.53438 0.53739 0.53805 0.53874 Eigenvalues --- 0.53893 0.54125 0.54263 0.54960 0.57748 Eigenvalues --- 0.59822 0.66324 0.88002 0.89269 0.90273 Eigenvalues --- 0.90579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.40067413D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.08D-04 SmlDif= 1.00D-05 RMS Error= 0.8863482021D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81584 0.31011 0.01271 -0.19299 0.05433 Iteration 1 RMS(Cart)= 0.09614347 RMS(Int)= 0.00103134 Iteration 2 RMS(Cart)= 0.00281313 RMS(Int)= 0.00003946 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00003942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003942 ITry= 1 IFail=0 DXMaxC= 4.60D-01 DCOld= 1.00D+10 DXMaxT= 5.35D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53357 0.00014 -0.00024 0.00066 0.00043 2.53400 R2 2.60603 -0.00022 0.00008 -0.00063 -0.00055 2.60548 R3 2.84751 -0.00012 -0.00059 0.00071 0.00012 2.84763 R4 2.89862 0.00005 -0.00007 0.00009 0.00002 2.89864 R5 2.05976 0.00016 -0.00076 0.00062 -0.00014 2.05962 R6 2.69168 0.00031 -0.00063 -0.00046 -0.00109 2.69058 R7 2.68448 -0.00019 0.00068 -0.00031 0.00037 2.68485 R8 2.91286 0.00003 0.00016 -0.00051 -0.00035 2.91251 R9 2.07307 0.00011 -0.00050 0.00024 -0.00026 2.07282 R10 2.66418 -0.00005 -0.00005 -0.00026 -0.00032 2.66387 R11 2.84641 0.00001 -0.00031 -0.00056 -0.00087 2.84554 R12 2.07537 0.00011 -0.00035 0.00007 -0.00029 2.07509 R13 2.68635 -0.00007 0.00036 0.00069 0.00105 2.68740 R14 2.04888 0.00008 -0.00028 -0.00007 -0.00035 2.04853 R15 2.71728 0.00014 0.00022 -0.00047 -0.00025 2.71704 R16 1.83786 -0.00001 0.00002 -0.00008 -0.00006 1.83780 R17 1.83559 -0.00002 0.00006 -0.00005 0.00001 1.83560 R18 2.55142 -0.00019 0.00004 -0.00170 -0.00165 2.54977 R19 2.28540 0.00049 -0.00024 0.00028 0.00004 2.28544 R20 2.71554 -0.00010 -0.00002 -0.00105 -0.00108 2.71447 R21 2.06285 0.00008 -0.00044 0.00054 0.00010 2.06295 R22 2.06550 0.00009 -0.00034 -0.00041 -0.00075 2.06475 R23 2.06174 0.00019 -0.00022 0.00042 0.00020 2.06193 R24 2.88730 0.00012 0.00004 0.00040 0.00047 2.88777 R25 2.07494 0.00029 -0.00046 -0.00038 -0.00084 2.07410 R26 2.70218 0.00005 0.00088 0.00119 0.00205 2.70423 R27 2.89552 0.00019 0.00027 -0.00191 -0.00164 2.89389 R28 2.90874 -0.00018 0.00015 0.00215 0.00229 2.91103 R29 2.06758 0.00020 -0.00068 0.00022 -0.00047 2.06711 R30 2.66594 0.00056 -0.00074 -0.00112 -0.00189 2.66404 R31 2.70601 0.00006 0.00112 -0.00268 -0.00156 2.70445 R32 2.92690 -0.00021 0.00001 -0.00168 -0.00167 2.92524 R33 2.07318 0.00015 -0.00060 0.00034 -0.00026 2.07293 R34 2.68146 0.00066 -0.00076 0.00390 0.00314 2.68460 R35 2.97593 -0.00049 0.00078 0.00183 0.00264 2.97857 R36 2.07334 0.00016 -0.00057 -0.00045 -0.00102 2.07231 R37 2.66728 -0.00033 0.00009 -0.00092 -0.00083 2.66645 R38 2.06292 0.00016 -0.00061 0.00013 -0.00048 2.06243 R39 2.71156 0.00055 -0.00088 -0.00209 -0.00297 2.70859 R40 1.85159 0.00031 -0.00039 -0.00022 -0.00062 1.85097 R41 1.83947 -0.00022 0.00053 -0.00029 0.00024 1.83970 R42 2.51742 0.00049 -0.00051 0.00128 0.00077 2.51819 R43 2.29013 -0.00001 -0.00013 -0.00060 -0.00073 2.28940 R44 1.86013 0.00008 0.00011 -0.00049 -0.00038 1.85975 R45 2.89793 0.00002 0.00045 0.00090 0.00134 2.89927 R46 2.07547 0.00004 -0.00041 -0.00011 -0.00051 2.07496 R47 2.69425 0.00023 0.00000 0.00045 0.00045 2.69470 R48 2.87582 -0.00009 -0.00082 0.00037 -0.00046 2.87536 R49 2.93347 -0.00029 -0.00074 0.00174 0.00101 2.93447 R50 2.06487 0.00010 -0.00047 -0.00049 -0.00096 2.06391 R51 2.69001 -0.00013 0.00069 -0.00019 0.00051 2.69052 R52 2.66116 -0.00039 -0.00035 0.00057 0.00022 2.66138 R53 2.90922 -0.00004 -0.00040 0.00018 -0.00023 2.90899 R54 2.07500 0.00013 -0.00040 0.00024 -0.00016 2.07484 R55 2.67790 0.00012 -0.00002 -0.00033 -0.00035 2.67755 R56 2.97452 0.00030 0.00101 -0.00129 -0.00030 2.97422 R57 2.06504 0.00003 -0.00059 -0.00024 -0.00083 2.06420 R58 2.69699 0.00031 -0.00007 0.00059 0.00052 2.69751 R59 2.05622 -0.00027 -0.00003 0.00034 0.00031 2.05652 R60 2.70960 0.00001 0.00005 0.00025 0.00030 2.70990 R61 1.84150 0.00028 0.00005 0.00056 0.00060 1.84210 R62 1.84564 -0.00019 -0.00017 -0.00088 -0.00105 1.84460 R63 2.52119 0.00035 -0.00015 0.00160 0.00144 2.52263 R64 2.29851 0.00032 -0.00024 -0.00040 -0.00064 2.29787 R65 2.72985 0.00004 0.00000 -0.00028 -0.00028 2.72957 R66 2.05822 0.00011 -0.00045 0.00045 0.00000 2.05822 R67 2.06406 0.00009 -0.00038 0.00035 -0.00003 2.06402 R68 2.06357 0.00009 -0.00039 0.00029 -0.00010 2.06347 R69 2.93874 -0.00010 -0.00101 0.00222 0.00121 2.93995 R70 2.07171 0.00013 -0.00038 -0.00007 -0.00046 2.07126 R71 2.66847 -0.00029 0.00021 -0.00173 -0.00152 2.66695 R72 2.91122 -0.00006 -0.00002 0.00082 0.00080 2.91202 R73 2.94617 -0.00003 -0.00022 -0.00080 -0.00101 2.94516 R74 2.06985 0.00007 -0.00035 -0.00036 -0.00071 2.06914 R75 2.70909 0.00020 0.00058 0.00156 0.00214 2.71123 R76 2.61654 -0.00049 -0.00067 -0.00325 -0.00392 2.61262 R77 2.90503 0.00001 0.00017 -0.00051 -0.00034 2.90469 R78 2.07524 0.00007 -0.00055 -0.00051 -0.00106 2.07418 R79 2.69745 0.00032 0.00061 0.00319 0.00380 2.70125 R80 2.90762 0.00022 -0.00004 -0.00047 -0.00052 2.90711 R81 2.07034 0.00012 -0.00043 0.00010 -0.00033 2.07001 R82 2.66900 0.00017 0.00003 0.00171 0.00175 2.67074 R83 2.07018 0.00012 -0.00039 -0.00017 -0.00055 2.06963 R84 1.84324 0.00009 0.00007 0.00094 0.00101 1.84424 R85 1.83314 -0.00010 -0.00016 -0.00046 -0.00062 1.83252 R86 1.84410 -0.00001 0.00005 -0.00014 -0.00008 1.84402 R87 2.52464 -0.00005 -0.00003 -0.00090 -0.00093 2.52371 R88 2.29902 0.00048 -0.00030 0.00071 0.00041 2.29943 R89 2.72304 0.00005 -0.00023 0.00028 0.00005 2.72309 R90 2.06383 0.00007 -0.00035 0.00025 -0.00010 2.06373 R91 2.06633 0.00007 -0.00036 0.00023 -0.00013 2.06620 R92 2.05848 0.00010 -0.00045 0.00033 -0.00012 2.05835 A1 2.16408 0.00014 -0.00002 -0.00051 -0.00052 2.16356 A2 2.10676 -0.00007 -0.00011 -0.00167 -0.00178 2.10499 A3 2.01203 -0.00008 0.00014 0.00218 0.00231 2.01434 A4 1.94990 -0.00002 -0.00008 -0.00040 -0.00049 1.94942 A5 1.97555 0.00006 -0.00007 -0.00077 -0.00084 1.97471 A6 1.84384 -0.00006 -0.00008 0.00132 0.00124 1.84508 A7 1.83858 -0.00003 0.00101 -0.00010 0.00091 1.83949 A8 1.92446 0.00010 -0.00126 0.00031 -0.00095 1.92352 A9 1.93320 -0.00003 0.00042 -0.00037 0.00005 1.93325 A10 1.92780 -0.00002 0.00100 -0.00098 0.00002 1.92782 A11 1.87694 0.00000 -0.00047 0.00019 -0.00028 1.87666 A12 1.92429 0.00001 0.00019 0.00029 0.00048 1.92477 A13 1.89329 0.00002 -0.00016 -0.00112 -0.00128 1.89201 A14 1.98279 -0.00001 -0.00044 0.00113 0.00069 1.98347 A15 1.85409 0.00000 -0.00019 0.00048 0.00030 1.85438 A16 1.92092 -0.00002 0.00084 -0.00027 0.00057 1.92148 A17 1.88896 0.00005 0.00000 0.00060 0.00060 1.88956 A18 1.96320 -0.00001 -0.00033 -0.00099 -0.00132 1.96189 A19 1.91488 -0.00004 0.00030 -0.00009 0.00021 1.91509 A20 1.95558 0.00003 -0.00050 0.00067 0.00017 1.95575 A21 1.81622 -0.00001 -0.00035 0.00013 -0.00022 1.81600 A22 2.14598 -0.00001 -0.00001 -0.00029 -0.00030 2.14569 A23 2.06830 -0.00006 -0.00001 -0.00088 -0.00088 2.06742 A24 2.06883 0.00007 0.00001 0.00117 0.00119 2.07002 A25 2.03548 -0.00015 0.00021 0.00056 0.00077 2.03625 A26 2.05298 0.00017 0.00000 -0.00105 -0.00105 2.05193 A27 1.86338 0.00015 -0.00017 0.00026 0.00009 1.86347 A28 1.87866 0.00002 -0.00033 -0.00059 -0.00092 1.87774 A29 2.09701 -0.00050 -0.00095 0.00171 0.00070 2.09771 A30 2.10421 0.00003 -0.00011 0.00050 0.00033 2.10454 A31 2.08196 0.00048 0.00106 -0.00218 -0.00119 2.08078 A32 2.16426 -0.00030 -0.00039 0.00308 0.00269 2.16695 A33 1.83261 0.00005 0.00019 -0.00001 0.00018 1.83279 A34 1.95097 -0.00009 0.00034 0.00123 0.00157 1.95254 A35 1.93565 0.00010 -0.00020 -0.00092 -0.00112 1.93452 A36 1.90932 0.00003 -0.00002 0.00089 0.00088 1.91019 A37 1.92102 -0.00003 -0.00022 -0.00027 -0.00048 1.92053 A38 1.91283 -0.00005 -0.00009 -0.00087 -0.00096 1.91187 A39 1.88495 0.00004 -0.00020 0.00405 0.00387 1.88882 A40 1.90477 0.00016 -0.00154 -0.00368 -0.00537 1.89940 A41 1.99818 -0.00012 -0.00046 0.00196 0.00155 1.99973 A42 1.93344 -0.00007 -0.00027 0.00175 0.00149 1.93493 A43 1.87019 0.00007 -0.00050 0.00093 0.00040 1.87060 A44 1.87248 -0.00009 0.00298 -0.00488 -0.00181 1.87068 A45 1.90164 0.00000 0.00104 0.00264 0.00376 1.90540 A46 1.96996 -0.00017 0.00039 -0.00044 -0.00034 1.96962 A47 1.98581 -0.00070 -0.00160 0.00091 -0.00062 1.98519 A48 1.88178 -0.00006 -0.00140 -0.00379 -0.00513 1.87665 A49 1.80533 0.00016 -0.00215 0.00094 -0.00124 1.80409 A50 1.90942 0.00081 0.00344 -0.00039 0.00319 1.91261 A51 1.93486 0.00019 0.00109 0.00395 0.00489 1.93975 A52 1.87827 -0.00011 -0.00031 -0.00147 -0.00175 1.87652 A53 1.95913 -0.00017 -0.00049 -0.00265 -0.00312 1.95601 A54 1.85473 -0.00003 0.00050 0.00302 0.00358 1.85831 A55 1.89900 -0.00004 -0.00101 -0.00019 -0.00116 1.89784 A56 1.93520 0.00017 0.00031 -0.00234 -0.00207 1.93313 A57 1.96575 0.00021 -0.00050 -0.00287 -0.00352 1.96223 A58 1.84307 -0.00004 0.00013 -0.00234 -0.00218 1.84089 A59 1.89088 -0.00004 0.00157 0.00532 0.00695 1.89783 A60 1.88805 -0.00011 0.00100 0.00104 0.00210 1.89014 A61 1.95723 -0.00018 -0.00077 0.00004 -0.00071 1.95652 A62 1.91518 0.00018 -0.00143 -0.00140 -0.00286 1.91232 A63 1.90513 0.00027 -0.00033 -0.00441 -0.00471 1.90042 A64 1.88469 -0.00010 -0.00057 0.00133 0.00074 1.88543 A65 1.91328 -0.00003 0.00028 0.00020 0.00047 1.91375 A66 1.89988 -0.00016 0.00013 0.00066 0.00071 1.90059 A67 1.92706 0.00003 0.00069 0.00180 0.00251 1.92957 A68 1.93308 -0.00001 -0.00025 0.00033 0.00015 1.93323 A69 2.05041 -0.00017 -0.00136 -0.00279 -0.00466 2.04575 A70 2.07760 0.00141 0.00119 -0.00240 -0.00121 2.07639 A71 1.86293 0.00070 -0.00180 0.00261 0.00081 1.86375 A72 1.86724 -0.00004 -0.00140 0.00036 -0.00104 1.86620 A73 2.03047 0.00017 0.00066 -0.00453 -0.00390 2.02657 A74 2.11035 -0.00009 -0.00042 0.00234 0.00189 2.11224 A75 2.14158 -0.00009 -0.00037 0.00174 0.00134 2.14292 A76 1.95473 0.00045 0.00028 -0.00320 -0.00292 1.95181 A77 1.89648 0.00008 0.00044 0.00042 0.00085 1.89733 A78 1.88643 -0.00012 0.00112 -0.00094 0.00011 1.88653 A79 1.95235 0.00005 -0.00015 -0.00201 -0.00211 1.95024 A80 1.92259 0.00011 -0.00031 -0.00129 -0.00159 1.92100 A81 1.86234 -0.00022 -0.00066 -0.00051 -0.00118 1.86116 A82 1.94336 0.00010 -0.00046 0.00425 0.00383 1.94719 A83 1.93672 0.00003 0.00026 0.00048 0.00076 1.93747 A84 1.96909 0.00020 -0.00075 -0.00093 -0.00175 1.96734 A85 1.88445 -0.00084 -0.00125 0.00180 0.00056 1.88501 A86 1.82752 0.00011 0.00087 -0.00036 0.00052 1.82804 A87 1.92765 0.00041 0.00104 -0.00080 0.00022 1.92787 A88 1.91863 0.00014 -0.00007 -0.00030 -0.00032 1.91831 A89 1.96973 0.00010 -0.00068 -0.00221 -0.00297 1.96676 A90 1.87816 0.00004 -0.00040 0.00092 0.00054 1.87870 A91 1.95148 -0.00041 -0.00039 0.00240 0.00203 1.95351 A92 1.87341 -0.00013 0.00068 -0.00195 -0.00125 1.87216 A93 1.85932 0.00030 0.00091 0.00019 0.00112 1.86044 A94 1.93080 0.00011 -0.00006 0.00048 0.00040 1.93120 A95 1.97888 -0.00042 -0.00088 -0.00038 -0.00139 1.97749 A96 1.84963 0.00020 0.00081 0.00159 0.00244 1.85206 A97 1.92838 -0.00016 -0.00118 -0.00010 -0.00125 1.92713 A98 1.90564 -0.00009 0.00096 -0.00059 0.00041 1.90605 A99 1.92661 0.00075 0.00071 -0.00229 -0.00156 1.92505 A100 1.86991 -0.00031 -0.00035 0.00209 0.00173 1.87163 A101 1.86049 -0.00030 0.00027 -0.00227 -0.00195 1.85854 A102 1.91934 0.00033 0.00051 0.00221 0.00275 1.92209 A103 1.92757 0.00011 0.00014 0.00248 0.00260 1.93017 A104 1.90510 0.00015 -0.00082 0.00072 -0.00023 1.90487 A105 1.91534 -0.00009 0.00002 -0.00330 -0.00324 1.91209 A106 1.93446 -0.00019 -0.00012 0.00003 -0.00006 1.93440 A107 1.96870 -0.00031 -0.00048 -0.00402 -0.00457 1.96412 A108 2.05353 0.00114 0.00061 0.00225 0.00285 2.05638 A109 1.84707 0.00053 -0.00001 0.00014 0.00013 1.84720 A110 1.84415 0.00014 -0.00039 0.00318 0.00280 1.84695 A111 1.98087 0.00016 0.00012 0.00287 0.00287 1.98374 A112 2.13664 -0.00016 -0.00032 0.00002 -0.00042 2.13622 A113 2.16283 0.00011 0.00082 -0.00097 -0.00027 2.16256 A114 2.01848 0.00003 -0.00009 -0.00179 -0.00188 2.01660 A115 1.83636 -0.00005 0.00010 0.00068 0.00078 1.83714 A116 1.92534 -0.00008 0.00004 -0.00009 -0.00005 1.92529 A117 1.92178 0.00012 0.00019 0.00011 0.00030 1.92207 A118 1.93873 0.00005 0.00001 0.00011 0.00011 1.93884 A119 1.93348 -0.00004 -0.00023 -0.00051 -0.00074 1.93274 A120 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-0.00527 -0.00402 -0.75333 D192 -2.79388 0.00006 0.00087 -0.00612 -0.00526 -2.79913 D193 1.48301 -0.00035 0.00018 -0.00756 -0.00738 1.47563 D194 2.33447 0.00005 0.00646 -0.02452 -0.01805 2.31642 D195 -0.82547 -0.00014 0.00268 -0.02324 -0.02057 -0.84603 D196 -1.91390 -0.00008 0.00637 -0.02494 -0.01856 -1.93247 D197 1.20934 -0.00027 0.00258 -0.02366 -0.02108 1.18826 D198 0.08686 0.00015 0.00715 -0.02383 -0.01667 0.07019 D199 -3.07309 -0.00004 0.00337 -0.02255 -0.01918 -3.09227 D200 1.67686 -0.00006 -0.00404 -0.00341 -0.00745 1.66940 D201 -0.42204 -0.00005 -0.00521 -0.00447 -0.00968 -0.43172 D202 -2.53642 -0.00001 -0.00505 -0.00172 -0.00678 -2.54320 D203 -0.43996 0.00000 -0.00355 0.00115 -0.00240 -0.44236 D204 -2.53885 0.00002 -0.00472 0.00009 -0.00463 -2.54348 D205 1.62995 0.00005 -0.00456 0.00284 -0.00172 1.62823 D206 -2.52489 -0.00004 -0.00365 -0.00033 -0.00399 -2.52888 D207 1.65940 -0.00003 -0.00482 -0.00140 -0.00621 1.65318 D208 -0.45499 0.00001 -0.00467 0.00135 -0.00331 -0.45830 D209 1.19075 -0.00012 0.00155 0.00035 0.00190 1.19265 D210 -0.94479 -0.00001 0.00155 0.00479 0.00633 -0.93846 D211 -2.97400 -0.00013 0.00083 0.00091 0.00174 -2.97226 D212 0.90424 -0.00024 -0.01036 -0.05362 -0.06398 0.84026 D213 3.03053 -0.00033 -0.00974 -0.05422 -0.06396 2.96656 D214 -1.19443 -0.00026 -0.00933 -0.05449 -0.06382 -1.25824 D215 -0.60031 0.00012 0.00310 0.00144 0.00455 -0.59577 D216 1.43981 0.00005 0.00270 0.00344 0.00614 1.44595 D217 -2.81372 -0.00009 0.00224 0.00184 0.00408 -2.80964 D218 1.49656 0.00011 0.00414 0.00194 0.00609 1.50265 D219 -2.74650 0.00003 0.00374 0.00394 0.00768 -2.73882 D220 -0.71685 -0.00010 0.00328 0.00234 0.00562 -0.71123 D221 -2.70563 0.00010 0.00432 0.00123 0.00555 -2.70008 D222 -0.66551 0.00002 0.00392 0.00323 0.00715 -0.65836 D223 1.36414 -0.00011 0.00346 0.00162 0.00508 1.36923 D224 1.37745 0.00027 0.01619 0.07308 0.08928 1.46673 D225 -2.78733 0.00032 0.01567 0.07455 0.09022 -2.69712 D226 -0.72119 0.00031 0.01618 0.07521 0.09138 -0.62981 D227 -1.07123 0.00046 0.00123 -0.00622 -0.00499 -1.07622 D228 1.02013 -0.00005 -0.00012 -0.00639 -0.00651 1.01362 D229 3.11656 -0.00002 0.00006 -0.00610 -0.00604 3.11052 D230 -3.10348 0.00039 0.00196 -0.00693 -0.00497 -3.10844 D231 -1.01211 -0.00012 0.00061 -0.00709 -0.00648 -1.01860 D232 1.08432 -0.00009 0.00078 -0.00680 -0.00602 1.07830 D233 1.15095 0.00044 0.00230 -0.00698 -0.00469 1.14627 D234 -3.04087 -0.00008 0.00095 -0.00715 -0.00621 -3.04707 D235 -0.94444 -0.00005 0.00112 -0.00686 -0.00574 -0.95018 D236 0.94107 -0.00002 0.00136 -0.00715 -0.00579 0.93528 D237 -1.25966 -0.00010 0.00050 -0.00798 -0.00748 -1.26714 D238 2.97884 -0.00003 0.00071 -0.00903 -0.00832 2.97053 D239 3.11403 -0.00007 -0.00203 0.00568 0.00365 3.11768 D240 -0.00899 0.00013 0.00182 0.00437 0.00619 -0.00280 D241 -0.96177 -0.00005 -0.00041 -0.00690 -0.00732 -0.96909 D242 1.14713 -0.00003 -0.00043 -0.00684 -0.00727 1.13986 D243 -3.05413 -0.00004 -0.00039 -0.00676 -0.00715 -3.06129 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.460109 0.001800 NO RMS Displacement 0.096280 0.001200 NO Predicted change in Energy=-1.960743D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:33:43 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.348137 -0.171790 -0.367827 2 6 0 5.466401 0.200734 1.050144 3 6 0 5.706617 1.708766 0.905371 4 6 0 6.192548 2.042528 -0.518662 5 6 0 7.184233 1.008661 -0.982457 6 1 0 6.495649 1.987134 1.614667 7 1 0 5.321530 2.046844 -1.187324 8 1 0 7.785081 1.222376 -1.859065 9 1 0 5.214820 -0.070551 2.075329 10 8 0 6.609444 -0.582050 0.721671 11 8 0 4.382682 -0.101361 0.182470 12 8 0 4.556734 2.426147 1.293019 13 1 0 3.813270 2.061321 0.783152 14 8 0 6.711270 3.362860 -0.618916 15 1 0 7.530372 3.396733 -0.097902 16 6 0 8.362093 -1.165532 -0.872925 17 8 0 8.858022 -2.108940 -0.045528 18 8 0 8.725819 -1.141308 -2.026084 19 6 0 8.844319 -2.012708 1.387613 20 1 0 9.704027 -2.598459 1.718567 21 1 0 8.955155 -0.980169 1.727318 22 1 0 7.924778 -2.434657 1.796227 23 6 0 2.310663 -0.966012 1.067883 24 6 0 1.283239 -0.588021 -1.095870 25 6 0 1.896482 -1.974673 -1.368114 26 6 0 3.389437 -2.014511 -0.961046 27 6 0 3.653098 -1.315912 0.427055 28 1 0 1.756164 -1.898553 1.233865 29 1 0 1.864912 -2.142683 -2.451656 30 1 0 3.637943 -3.078174 -0.863864 31 1 0 4.233204 -1.966597 1.083731 32 1 0 1.673890 0.127083 -1.825637 33 8 0 1.592044 -0.095421 0.188413 34 8 0 -0.131700 -0.532901 -1.303366 35 8 0 1.207581 -3.007837 -0.678058 36 1 0 0.402555 -3.207891 -1.198940 37 8 0 4.157280 -1.442586 -1.997532 38 1 0 4.662477 -0.709120 -1.604387 39 6 0 2.416443 -0.255858 2.420515 40 8 0 1.527387 0.710678 2.646642 41 8 0 3.228293 -0.607097 3.248320 42 6 0 -2.068691 0.171621 -0.116732 43 6 0 -3.818779 -0.964721 -1.240421 44 6 0 -3.245887 -2.217249 -0.523253 45 6 0 -1.709775 -2.290064 -0.591928 46 6 0 -1.005464 -0.927788 -0.237993 47 1 0 -2.669619 -0.017230 0.782642 48 1 0 -3.637560 -3.104053 -1.038692 49 1 0 -1.409461 -3.049116 0.133906 50 1 0 -0.455947 -1.007897 0.697919 51 1 0 -4.037391 -1.179492 -2.288716 52 8 0 -2.895229 0.118229 -1.277505 53 8 0 -4.990073 -0.573218 -0.563501 54 8 0 -3.591304 -2.244578 0.850627 55 1 0 -4.565467 -2.264393 0.879662 56 8 0 -1.289838 -2.745104 -1.878100 57 1 0 -0.993146 -1.948771 -2.358345 58 6 0 -1.440490 1.546173 0.059790 59 8 0 -1.960529 2.479609 -0.740376 60 8 0 -0.575897 1.766098 0.886056 61 6 0 -1.400236 3.803435 -0.599245 62 1 0 -1.931505 4.418389 -1.324405 63 1 0 -1.553229 4.173526 0.416926 64 1 0 -0.330703 3.784101 -0.818470 65 6 0 -7.401491 -0.369347 -0.451354 66 6 0 -6.842791 1.765522 0.453113 67 6 0 -5.989431 2.218684 -0.769741 68 6 0 -6.045372 1.189537 -1.910088 69 6 0 -6.140202 -0.241321 -1.353090 70 1 0 -8.212505 -0.775404 -1.066763 71 1 0 -4.947216 2.341317 -0.448045 72 1 0 -6.964886 1.389149 -2.470944 73 1 0 -6.210501 -0.949592 -2.185479 74 1 0 -6.225139 1.259266 1.202185 75 8 0 -7.877864 0.876765 0.009091 76 8 0 -7.438117 2.846502 1.076399 77 1 0 -7.843929 3.363660 0.355075 78 8 0 -6.493002 3.449340 -1.294334 79 1 0 -6.107432 4.169922 -0.772351 80 8 0 -4.985932 1.331353 -2.834688 81 1 0 -4.145205 1.315603 -2.339568 82 6 0 -7.175927 -1.399730 0.672052 83 8 0 -7.556700 -0.945176 1.868684 84 8 0 -6.721623 -2.511280 0.475396 85 1 0 0.956504 0.873746 1.861765 86 6 0 -7.404098 -1.866825 2.965840 87 1 0 -7.930386 -2.800226 2.755087 88 1 0 -6.345923 -2.081491 3.138105 89 1 0 -7.836282 -1.361930 3.828816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1340571 0.0229623 0.0219358 Leave Link 202 at Thu Mar 27 11:33:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7797.9148024540 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:33:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 734 734 734 734 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:33:45 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:33:46 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.005254 0.004576 0.003382 Rot= 1.000000 -0.000627 0.000279 -0.000624 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86204912067 Leave Link 401 at Thu Mar 27 11:33:51 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.93695395100 DIIS: error= 2.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93695395100 IErMin= 1 ErrMin= 2.59D-03 ErrMax= 2.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.338 Goal= None Shift= 0.000 GapD= 1.338 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.30D-04 MaxDP=1.78D-02 OVMax= 2.04D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.30D-04 CP: 1.00D+00 E= -2856.96176675697 Delta-E= -0.024812805972 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96176675697 IErMin= 2 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: -0.600D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.598D-01 0.106D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=3.13D-03 DE=-2.48D-02 OVMax= 4.79D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.08D-05 CP: 1.00D+00 1.08D+00 E= -2856.96181761481 Delta-E= -0.000050857845 Rises=F Damp=F DIIS: error= 4.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96181761481 IErMin= 2 ErrMin= 3.03D-04 ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-04 BMatP= 2.48D-04 IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 Coeff-Com: -0.486D-01 0.641D+00 0.407D+00 Coeff-En: 0.000D+00 0.442D+00 0.558D+00 Coeff: -0.154D-01 0.505D+00 0.511D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=2.85D-03 DE=-5.09D-05 OVMax= 3.68D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 1.10D+00 3.31D-01 E= -2856.96204469179 Delta-E= -0.000227076975 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96204469179 IErMin= 4 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 2.48D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.179D-01 0.200D+00 0.348D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.258D+00 0.742D+00 Coeff: -0.178D-01 0.199D+00 0.348D+00 0.471D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.45D-03 DE=-2.27D-04 OVMax= 1.73D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.13D-06 CP: 1.00D+00 1.10D+00 5.31D-01 6.05D-01 E= -2856.96212994582 Delta-E= -0.000085254032 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96212994582 IErMin= 5 ErrMin= 6.40D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-06 BMatP= 1.19D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.476D-01 0.174D+00 0.308D+00 0.476D+00 Coeff: -0.536D-02 0.476D-01 0.174D+00 0.308D+00 0.476D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=3.49D-04 DE=-8.53D-05 OVMax= 3.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96212677241 Delta-E= 0.000003173407 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96212677241 IErMin= 1 ErrMin= 7.53D-05 ErrMax= 7.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-06 BMatP= 7.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=3.49D-04 DE= 3.17D-06 OVMax= 2.39D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.96213285763 Delta-E= -0.000006085220 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96213285763 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-07 BMatP= 7.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D+00 0.851D+00 Coeff: 0.149D+00 0.851D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=3.42D-04 DE=-6.09D-06 OVMax= 3.25D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.52D-06 CP: 1.00D+00 1.01D+00 E= -2856.96213165711 Delta-E= 0.000001200526 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96213285763 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 9.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-02 0.624D+00 0.381D+00 Coeff: -0.420D-02 0.624D+00 0.381D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=2.33D-04 DE= 1.20D-06 OVMax= 2.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.09D-07 CP: 1.00D+00 1.01D+00 3.95D-01 E= -2856.96213356200 Delta-E= -0.000001904889 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96213356200 IErMin= 4 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 9.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.365D+00 0.234D+00 0.407D+00 Coeff: -0.552D-02 0.365D+00 0.234D+00 0.407D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=1.98D-05 DE=-1.90D-06 OVMax= 3.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.01D+00 4.02D-01 5.71D-01 E= -2856.96213358946 Delta-E= -0.000000027461 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96213358946 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 3.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02 0.130D+00 0.851D-01 0.205D+00 0.583D+00 Coeff: -0.237D-02 0.130D+00 0.851D-01 0.205D+00 0.583D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=4.02D-06 DE=-2.75D-08 OVMax= 7.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.46D-08 CP: 1.00D+00 1.01D+00 4.01D-01 5.86D-01 8.07D-01 E= -2856.96213359027 Delta-E= -0.000000000808 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96213359027 IErMin= 6 ErrMin= 4.09D-07 ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-03 0.220D-01 0.152D-01 0.533D-01 0.288D+00 0.622D+00 Coeff: -0.533D-03 0.220D-01 0.152D-01 0.533D-01 0.288D+00 0.622D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.40D-06 DE=-8.08D-10 OVMax= 2.94D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.01D+00 4.02D-01 5.92D-01 8.51D-01 CP: 7.98D-01 E= -2856.96213359013 Delta-E= 0.000000000135 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96213359027 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-04-0.335D-02-0.174D-02 0.650D-02 0.106D+00 0.395D+00 Coeff-Com: 0.497D+00 Coeff: -0.276D-04-0.335D-02-0.174D-02 0.650D-02 0.106D+00 0.395D+00 Coeff: 0.497D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.00D-09 MaxDP=1.40D-06 DE= 1.35D-10 OVMax= 1.62D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.21D-09 CP: 1.00D+00 1.01D+00 4.02D-01 5.95D-01 8.63D-01 CP: 8.31D-01 6.07D-01 E= -2856.96213359057 Delta-E= -0.000000000440 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96213359057 IErMin= 8 ErrMin= 8.86D-08 ErrMax= 8.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-12 BMatP= 3.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-04-0.514D-02-0.319D-02-0.292D-02 0.297D-01 0.170D+00 Coeff-Com: 0.314D+00 0.497D+00 Coeff: 0.535D-04-0.514D-02-0.319D-02-0.292D-02 0.297D-01 0.170D+00 Coeff: 0.314D+00 0.497D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.66D-09 MaxDP=4.01D-07 DE=-4.40D-10 OVMax= 4.18D-07 SCF Done: E(RB3LYP) = -2856.96213359 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0086 KE= 2.832517015861D+03 PE=-2.228710354563D+04 EE= 8.799709593724D+03 Leave Link 502 at Thu Mar 27 11:37:10 2014, MaxMem= 1048576000 cpu: 1586.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:37:11 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:37:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:38:06 2014, MaxMem= 1048576000 cpu: 439.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.87584054D+00 4.08664657D-01 6.76981137D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106809 0.000036826 0.000111646 2 6 -0.000729288 0.000261661 -0.000577246 3 6 -0.000002539 -0.000064019 0.000025894 4 6 0.000026941 0.000460810 0.000053053 5 6 -0.000140368 -0.000030581 0.000098692 6 1 0.000041544 0.000054833 0.000152778 7 1 -0.000239244 -0.000026848 -0.000155375 8 1 0.000224946 0.000055901 -0.000073937 9 1 -0.000086695 -0.000040908 0.000361285 10 8 0.000712124 -0.000532132 -0.000191715 11 8 0.000562018 0.000415553 0.000353797 12 8 0.000087034 -0.000189506 -0.000089373 13 1 -0.000064575 0.000189646 0.000023580 14 8 -0.000012546 -0.000409700 -0.000090787 15 1 -0.000011416 0.000107145 0.000029733 16 6 -0.000452177 -0.000511079 0.000078271 17 8 0.000309688 -0.000082126 0.000341715 18 8 0.000052261 0.000544409 -0.000680132 19 6 -0.000030491 -0.000262866 0.000128232 20 1 0.000075288 -0.000045839 0.000105356 21 1 0.000078399 0.000216348 -0.000021761 22 1 -0.000096623 -0.000021564 0.000149387 23 6 0.000767181 0.000394822 -0.000733099 24 6 0.000346700 0.000498372 -0.000563054 25 6 -0.000749969 0.000122439 -0.000503340 26 6 0.000023684 0.000405343 0.000674312 27 6 -0.000149712 -0.000046126 -0.000580714 28 1 -0.000274544 -0.000298727 -0.000071876 29 1 0.000237518 -0.000040147 -0.000273575 30 1 0.000134195 -0.000335823 0.000442924 31 1 0.000090905 -0.000171411 0.000184769 32 1 0.000504359 -0.000202163 -0.000328877 33 8 0.000154043 -0.000559521 0.001112733 34 8 0.000364986 -0.000087898 -0.000324338 35 8 0.001964612 0.000248598 0.000194367 36 1 -0.000723177 -0.000464906 -0.000213875 37 8 -0.000562736 0.000484542 0.000193577 38 1 -0.000034047 -0.000281827 -0.000040172 39 6 0.000237250 -0.000721478 0.000004459 40 8 -0.000391145 0.000288354 0.000299950 41 8 0.000241940 0.000201424 0.000187455 42 6 -0.000790325 0.000201646 0.000533272 43 6 -0.000089172 0.000202695 -0.000094161 44 6 0.000586458 -0.000242863 0.000408939 45 6 -0.000470061 0.001211068 -0.000251374 46 6 -0.001392368 -0.000004334 0.000805891 47 1 0.000033169 -0.000256176 0.000279948 48 1 -0.000154169 -0.000149058 -0.000167341 49 1 0.000168406 -0.000207648 0.000007939 50 1 -0.000296425 0.000043581 -0.000263200 51 1 0.000045261 -0.000043172 -0.000327527 52 8 -0.000217848 0.000131084 -0.000390661 53 8 0.000261195 0.000169976 0.000264621 54 8 -0.000069894 0.000258046 -0.000573436 55 1 -0.000274800 0.000014885 0.000433161 56 8 -0.000897815 -0.001216670 -0.000323522 57 1 0.000181950 0.000270144 0.000066891 58 6 0.000484465 -0.000300958 -0.001357925 59 8 -0.000458574 -0.000092115 0.000214187 60 8 0.000153812 -0.000129647 0.001080600 61 6 0.000065803 -0.000082608 0.000001870 62 1 -0.000139448 0.000033981 -0.000098769 63 1 -0.000024144 0.000086137 0.000087725 64 1 0.000128515 -0.000018161 0.000007072 65 6 -0.000408419 0.000141042 0.000406821 66 6 -0.000342981 0.000689215 0.000175027 67 6 0.000267562 -0.000138733 -0.000368709 68 6 0.000080798 0.000061589 0.000323386 69 6 0.000528807 -0.000135211 0.000071693 70 1 -0.000039554 -0.000307871 -0.000127226 71 1 0.000173207 0.000079375 0.000171646 72 1 -0.000196570 -0.000150983 -0.000124361 73 1 -0.000009770 -0.000097765 -0.000289975 74 1 0.000214988 -0.000139611 0.000137847 75 8 0.000010156 -0.000257037 -0.000246302 76 8 -0.000029852 -0.000329577 -0.000029470 77 1 0.000274591 0.000063317 -0.000116022 78 8 -0.000451433 0.000230094 0.000542587 79 1 0.000225324 -0.000082736 -0.000402887 80 8 0.000112069 0.000210038 0.000252536 81 1 -0.000025255 -0.000311562 -0.000055692 82 6 -0.000058799 0.000765125 0.000192056 83 8 -0.000058647 0.000084766 -0.000150094 84 8 0.000364775 -0.000625889 -0.000443811 85 1 0.000125649 0.000857580 -0.000192383 86 6 0.000091135 -0.000140288 0.000159878 87 1 -0.000087202 -0.000054744 -0.000049652 88 1 0.000093400 -0.000000882 -0.000017729 89 1 -0.000067488 0.000151085 0.000041916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964612 RMS 0.000374445 Leave Link 716 at Thu Mar 27 11:38:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004313850 RMS 0.000385165 Search for a local minimum. Step number 18 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38516D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -1.11D-04 DEPred=-1.96D-04 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 8.9958D-01 9.1701D-01 Trust test= 5.66D-01 RLast= 3.06D-01 DXMaxT set to 9.00D-01 ITU= 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00127 0.00298 0.00333 0.00360 0.00443 Eigenvalues --- 0.00480 0.00498 0.00553 0.00677 0.00689 Eigenvalues --- 0.00766 0.00920 0.01001 0.01048 0.01083 Eigenvalues --- 0.01110 0.01199 0.01272 0.01279 0.01326 Eigenvalues --- 0.01343 0.01400 0.01418 0.01449 0.01466 Eigenvalues --- 0.01480 0.01505 0.01528 0.01547 0.01548 Eigenvalues --- 0.01603 0.01616 0.01654 0.01861 0.01982 Eigenvalues --- 0.02175 0.02190 0.02212 0.02293 0.02493 Eigenvalues --- 0.02737 0.02931 0.03102 0.03179 0.03504 Eigenvalues --- 0.03613 0.03671 0.03814 0.03967 0.04055 Eigenvalues --- 0.04324 0.04441 0.04472 0.04511 0.04608 Eigenvalues --- 0.04661 0.04711 0.04788 0.04873 0.04928 Eigenvalues --- 0.04962 0.05050 0.05118 0.05148 0.05165 Eigenvalues --- 0.05234 0.05240 0.05399 0.05523 0.05564 Eigenvalues --- 0.05828 0.05840 0.05981 0.06020 0.06296 Eigenvalues --- 0.06369 0.06468 0.06568 0.06748 0.06790 Eigenvalues --- 0.06850 0.07008 0.07076 0.07110 0.07161 Eigenvalues --- 0.07296 0.07349 0.07500 0.07735 0.07800 Eigenvalues --- 0.07992 0.08428 0.08513 0.09329 0.09369 Eigenvalues --- 0.09509 0.09589 0.10079 0.10227 0.10260 Eigenvalues --- 0.10516 0.10689 0.10705 0.10720 0.11138 Eigenvalues --- 0.11419 0.12016 0.12815 0.13246 0.13530 Eigenvalues --- 0.14376 0.15653 0.15710 0.15773 0.15837 Eigenvalues --- 0.15959 0.15962 0.15985 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16016 0.16031 0.16051 Eigenvalues --- 0.16081 0.16200 0.16346 0.16655 0.17096 Eigenvalues --- 0.17274 0.17731 0.17927 0.18396 0.18825 Eigenvalues --- 0.19079 0.19170 0.19362 0.19642 0.19842 Eigenvalues --- 0.20321 0.20479 0.20856 0.21549 0.21676 Eigenvalues --- 0.21884 0.23063 0.23743 0.23856 0.24858 Eigenvalues --- 0.24955 0.24970 0.24990 0.24991 0.25000 Eigenvalues --- 0.25063 0.25136 0.25514 0.25690 0.26022 Eigenvalues --- 0.26246 0.26577 0.26718 0.26913 0.27136 Eigenvalues --- 0.27207 0.27510 0.27680 0.27751 0.27960 Eigenvalues --- 0.28076 0.28322 0.28571 0.29937 0.30292 Eigenvalues --- 0.30377 0.30434 0.30486 0.30513 0.30565 Eigenvalues --- 0.30664 0.30689 0.30777 0.30787 0.30829 Eigenvalues --- 0.30840 0.30927 0.30992 0.31035 0.31064 Eigenvalues --- 0.31086 0.31114 0.31490 0.31616 0.31771 Eigenvalues --- 0.31786 0.31804 0.31859 0.31934 0.31945 Eigenvalues --- 0.31954 0.31986 0.32250 0.32405 0.32566 Eigenvalues --- 0.33500 0.33911 0.36984 0.38248 0.38735 Eigenvalues --- 0.39373 0.39846 0.40644 0.40684 0.40774 Eigenvalues --- 0.40891 0.41142 0.41508 0.41640 0.41701 Eigenvalues --- 0.41996 0.42575 0.42786 0.43014 0.43182 Eigenvalues --- 0.43286 0.43495 0.43729 0.44127 0.44382 Eigenvalues --- 0.44683 0.45288 0.45816 0.46387 0.51141 Eigenvalues --- 0.51593 0.52415 0.52745 0.53293 0.53371 Eigenvalues --- 0.53435 0.53476 0.53749 0.53805 0.53874 Eigenvalues --- 0.53890 0.54107 0.54261 0.54831 0.58616 Eigenvalues --- 0.65878 0.71543 0.88681 0.89341 0.90300 Eigenvalues --- 0.91787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.11144537D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.76D-05 SmlDif= 1.00D-05 RMS Error= 0.7355928082D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.67715 0.43292 0.01317 -0.04165 -0.08159 Iteration 1 RMS(Cart)= 0.02233251 RMS(Int)= 0.00011733 Iteration 2 RMS(Cart)= 0.00021570 RMS(Int)= 0.00001787 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001787 ITry= 1 IFail=0 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 9.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53400 0.00010 -0.00016 0.00067 0.00051 2.53451 R2 2.60548 -0.00027 0.00015 -0.00095 -0.00081 2.60468 R3 2.84763 0.00004 -0.00012 0.00069 0.00056 2.84820 R4 2.89864 0.00001 -0.00004 -0.00001 -0.00006 2.89858 R5 2.05962 0.00037 -0.00031 0.00041 0.00010 2.05972 R6 2.69058 0.00073 0.00006 0.00073 0.00079 2.69137 R7 2.68485 -0.00048 0.00005 -0.00125 -0.00120 2.68366 R8 2.91251 0.00010 0.00010 -0.00033 -0.00024 2.91227 R9 2.07282 0.00014 -0.00017 -0.00006 -0.00022 2.07259 R10 2.66387 -0.00004 0.00006 -0.00019 -0.00013 2.66374 R11 2.84554 0.00012 0.00015 0.00004 0.00019 2.84573 R12 2.07509 0.00028 -0.00015 -0.00012 -0.00027 2.07482 R13 2.68740 -0.00029 -0.00011 0.00026 0.00014 2.68754 R14 2.04853 0.00020 -0.00006 -0.00006 -0.00012 2.04841 R15 2.71704 0.00016 0.00003 -0.00033 -0.00031 2.71673 R16 1.83780 -0.00003 0.00002 -0.00005 -0.00003 1.83778 R17 1.83560 0.00001 0.00002 0.00004 0.00006 1.83566 R18 2.54977 0.00070 0.00026 -0.00149 -0.00123 2.54853 R19 2.28544 0.00068 -0.00017 0.00021 0.00004 2.28548 R20 2.71447 0.00035 0.00019 -0.00063 -0.00044 2.71402 R21 2.06295 0.00012 -0.00022 0.00011 -0.00011 2.06284 R22 2.06475 0.00020 0.00001 -0.00026 -0.00025 2.06451 R23 2.06193 0.00015 -0.00020 0.00021 0.00001 2.06194 R24 2.88777 -0.00031 -0.00017 -0.00014 -0.00031 2.88746 R25 2.07410 0.00038 -0.00009 -0.00025 -0.00034 2.07376 R26 2.70423 -0.00046 -0.00016 0.00075 0.00059 2.70482 R27 2.89389 0.00057 0.00046 0.00009 0.00055 2.89444 R28 2.91103 0.00051 -0.00035 0.00228 0.00191 2.91294 R29 2.06711 0.00027 -0.00020 0.00004 -0.00016 2.06694 R30 2.66404 0.00115 0.00020 0.00091 0.00110 2.66514 R31 2.70445 0.00208 0.00043 -0.00071 -0.00028 2.70417 R32 2.92524 0.00002 0.00035 -0.00169 -0.00135 2.92389 R33 2.07293 0.00027 -0.00019 0.00028 0.00009 2.07302 R34 2.68460 -0.00045 -0.00095 0.00305 0.00210 2.68670 R35 2.97857 -0.00065 -0.00028 0.00026 -0.00001 2.97856 R36 2.07231 0.00040 -0.00004 -0.00017 -0.00021 2.07211 R37 2.66645 -0.00036 0.00025 -0.00125 -0.00100 2.66545 R38 2.06243 0.00026 -0.00017 0.00001 -0.00016 2.06227 R39 2.70859 0.00193 0.00028 0.00087 0.00115 2.70974 R40 1.85097 0.00080 -0.00003 0.00068 0.00065 1.85163 R41 1.83970 -0.00025 0.00008 -0.00058 -0.00050 1.83921 R42 2.51819 0.00103 -0.00041 0.00145 0.00103 2.51923 R43 2.28940 0.00023 0.00006 -0.00074 -0.00068 2.28872 R44 1.85975 0.00022 0.00007 -0.00014 -0.00007 1.85969 R45 2.89927 -0.00002 -0.00011 0.00072 0.00061 2.89988 R46 2.07496 0.00026 -0.00007 -0.00022 -0.00029 2.07467 R47 2.69470 0.00008 -0.00014 -0.00003 -0.00017 2.69453 R48 2.87536 -0.00037 -0.00010 -0.00017 -0.00027 2.87509 R49 2.93447 -0.00024 -0.00026 0.00208 0.00183 2.93630 R50 2.06391 0.00031 -0.00003 -0.00048 -0.00051 2.06339 R51 2.69052 -0.00065 0.00003 -0.00112 -0.00108 2.68944 R52 2.66138 -0.00064 -0.00004 -0.00048 -0.00052 2.66085 R53 2.90899 -0.00031 0.00001 0.00018 0.00019 2.90917 R54 2.07484 0.00025 -0.00018 0.00006 -0.00012 2.07472 R55 2.67755 -0.00006 0.00004 -0.00026 -0.00021 2.67734 R56 2.97422 0.00066 0.00012 -0.00094 -0.00082 2.97339 R57 2.06420 0.00020 -0.00007 -0.00045 -0.00052 2.06368 R58 2.69751 0.00032 -0.00021 0.00088 0.00067 2.69818 R59 2.05652 -0.00038 -0.00002 -0.00080 -0.00082 2.05570 R60 2.70990 -0.00063 -0.00008 -0.00069 -0.00077 2.70913 R61 1.84210 0.00029 -0.00016 0.00073 0.00056 1.84266 R62 1.84460 0.00024 0.00022 -0.00030 -0.00009 1.84451 R63 2.52263 -0.00001 -0.00043 0.00079 0.00035 2.52299 R64 2.29787 0.00082 -0.00003 -0.00032 -0.00036 2.29751 R65 2.72957 0.00003 0.00007 0.00001 0.00008 2.72964 R66 2.05822 0.00015 -0.00020 0.00013 -0.00008 2.05814 R67 2.06402 0.00011 -0.00016 0.00010 -0.00006 2.06396 R68 2.06347 0.00013 -0.00015 0.00005 -0.00010 2.06337 R69 2.93995 -0.00007 -0.00040 0.00202 0.00162 2.94157 R70 2.07126 0.00021 -0.00014 -0.00038 -0.00052 2.07074 R71 2.66695 0.00001 0.00038 -0.00144 -0.00107 2.66588 R72 2.91202 -0.00028 -0.00012 0.00054 0.00042 2.91245 R73 2.94516 0.00005 0.00020 -0.00021 -0.00001 2.94514 R74 2.06914 0.00028 -0.00005 -0.00043 -0.00048 2.06866 R75 2.71123 0.00043 -0.00041 0.00159 0.00118 2.71241 R76 2.61262 -0.00038 0.00075 -0.00294 -0.00218 2.61044 R77 2.90469 -0.00004 0.00012 -0.00067 -0.00056 2.90414 R78 2.07418 0.00022 0.00002 -0.00038 -0.00036 2.07382 R79 2.70125 0.00016 -0.00071 0.00258 0.00186 2.70311 R80 2.90711 -0.00027 -0.00001 -0.00098 -0.00099 2.90612 R81 2.07001 0.00020 -0.00015 -0.00018 -0.00033 2.06968 R82 2.67074 -0.00007 -0.00034 0.00147 0.00113 2.67187 R83 2.06963 0.00028 -0.00009 -0.00019 -0.00028 2.06934 R84 1.84424 0.00001 -0.00019 0.00083 0.00064 1.84489 R85 1.83252 -0.00019 0.00012 -0.00042 -0.00030 1.83222 R86 1.84402 -0.00004 0.00004 -0.00007 -0.00003 1.84399 R87 2.52371 0.00001 0.00013 -0.00116 -0.00103 2.52268 R88 2.29943 0.00078 -0.00025 0.00067 0.00041 2.29984 R89 2.72309 0.00013 -0.00005 0.00059 0.00053 2.72362 R90 2.06373 0.00010 -0.00013 -0.00003 -0.00016 2.06357 R91 2.06620 0.00009 -0.00013 -0.00006 -0.00019 2.06601 R92 2.05835 0.00013 -0.00017 0.00001 -0.00016 2.05819 A1 2.16356 0.00006 0.00007 -0.00005 0.00001 2.16357 A2 2.10499 -0.00011 0.00036 -0.00133 -0.00096 2.10403 A3 2.01434 0.00005 -0.00044 0.00138 0.00094 2.01528 A4 1.94942 0.00003 0.00012 0.00004 0.00016 1.94957 A5 1.97471 0.00012 0.00014 -0.00069 -0.00055 1.97415 A6 1.84508 -0.00018 -0.00028 0.00034 0.00006 1.84514 A7 1.83949 -0.00009 0.00008 -0.00038 -0.00030 1.83919 A8 1.92352 0.00008 -0.00016 0.00076 0.00060 1.92412 A9 1.93325 0.00006 0.00010 -0.00003 0.00007 1.93332 A10 1.92782 -0.00010 0.00022 -0.00162 -0.00140 1.92642 A11 1.87666 -0.00001 -0.00003 0.00029 0.00026 1.87692 A12 1.92477 0.00013 -0.00010 0.00049 0.00039 1.92516 A13 1.89201 0.00011 0.00016 -0.00064 -0.00048 1.89153 A14 1.98347 -0.00006 -0.00015 0.00124 0.00109 1.98456 A15 1.85438 -0.00007 -0.00011 0.00027 0.00016 1.85454 A16 1.92148 -0.00006 0.00007 -0.00109 -0.00103 1.92045 A17 1.88956 0.00001 -0.00018 0.00042 0.00024 1.88980 A18 1.96189 0.00011 0.00021 -0.00011 0.00011 1.96199 A19 1.91509 0.00003 0.00004 -0.00014 -0.00010 1.91500 A20 1.95575 -0.00007 -0.00013 0.00066 0.00053 1.95629 A21 1.81600 -0.00002 -0.00001 0.00034 0.00032 1.81632 A22 2.14569 0.00015 0.00006 -0.00016 -0.00011 2.14557 A23 2.06742 -0.00012 0.00019 -0.00110 -0.00091 2.06651 A24 2.07002 -0.00003 -0.00025 0.00128 0.00104 2.07105 A25 2.03625 -0.00021 -0.00004 -0.00034 -0.00039 2.03586 A26 2.05193 -0.00021 0.00018 -0.00112 -0.00095 2.05098 A27 1.86347 0.00032 -0.00019 0.00091 0.00073 1.86420 A28 1.87774 0.00017 0.00009 0.00008 0.00017 1.87791 A29 2.09771 0.00002 -0.00027 -0.00012 -0.00039 2.09731 A30 2.10454 -0.00059 0.00001 -0.00033 -0.00032 2.10422 A31 2.08078 0.00058 0.00036 0.00047 0.00084 2.08161 A32 2.16695 0.00011 -0.00065 0.00133 0.00068 2.16763 A33 1.83279 0.00010 -0.00006 0.00043 0.00037 1.83316 A34 1.95254 -0.00020 -0.00018 0.00016 -0.00002 1.95252 A35 1.93452 0.00019 0.00014 -0.00013 0.00001 1.93454 A36 1.91019 -0.00004 -0.00018 0.00054 0.00036 1.91056 A37 1.92053 -0.00006 0.00007 -0.00019 -0.00012 1.92041 A38 1.91187 0.00000 0.00020 -0.00076 -0.00055 1.91132 A39 1.88882 0.00031 -0.00094 0.00376 0.00283 1.89164 A40 1.89940 0.00003 0.00092 -0.00050 0.00035 1.89975 A41 1.99973 -0.00061 -0.00060 -0.00149 -0.00205 1.99768 A42 1.93493 -0.00034 -0.00052 -0.00101 -0.00153 1.93340 A43 1.87060 0.00023 -0.00027 0.00153 0.00125 1.87185 A44 1.87068 0.00036 0.00137 -0.00238 -0.00097 1.86971 A45 1.90540 -0.00038 -0.00048 -0.00310 -0.00355 1.90185 A46 1.96962 -0.00067 0.00051 0.00096 0.00133 1.97095 A47 1.98519 0.00131 0.00004 0.00338 0.00344 1.98863 A48 1.87665 0.00005 0.00073 -0.00489 -0.00413 1.87252 A49 1.80409 -0.00053 -0.00040 -0.00093 -0.00133 1.80275 A50 1.91261 0.00018 -0.00043 0.00378 0.00339 1.91600 A51 1.93975 -0.00013 -0.00053 0.00204 0.00144 1.94119 A52 1.87652 -0.00001 0.00028 -0.00087 -0.00057 1.87595 A53 1.95601 0.00097 0.00069 0.00251 0.00320 1.95922 A54 1.85831 0.00015 -0.00087 0.00017 -0.00068 1.85763 A55 1.89784 -0.00111 0.00020 -0.00180 -0.00159 1.89625 A56 1.93313 0.00010 0.00015 -0.00215 -0.00202 1.93111 A57 1.96223 0.00071 0.00081 0.00093 0.00166 1.96389 A58 1.84089 -0.00016 0.00039 -0.00195 -0.00154 1.83935 A59 1.89783 -0.00041 -0.00117 0.00169 0.00055 1.89838 A60 1.89014 -0.00023 -0.00019 -0.00098 -0.00113 1.88901 A61 1.95652 -0.00024 0.00005 -0.00085 -0.00079 1.95573 A62 1.91232 0.00035 0.00014 0.00110 0.00122 1.91354 A63 1.90042 0.00009 0.00066 -0.00273 -0.00207 1.89835 A64 1.88543 -0.00007 -0.00020 0.00108 0.00088 1.88631 A65 1.91375 -0.00013 -0.00007 -0.00124 -0.00132 1.91242 A66 1.90059 -0.00011 0.00020 0.00288 0.00302 1.90361 A67 1.92957 0.00009 -0.00050 0.00016 -0.00032 1.92925 A68 1.93323 0.00013 -0.00006 -0.00015 -0.00018 1.93305 A69 2.04575 0.00055 0.00105 0.00058 0.00143 2.04718 A70 2.07639 0.00431 -0.00023 0.00500 0.00477 2.08116 A71 1.86375 0.00068 -0.00138 0.00392 0.00254 1.86629 A72 1.86620 -0.00006 0.00006 0.00065 0.00070 1.86690 A73 2.02657 0.00075 0.00102 -0.00165 -0.00064 2.02593 A74 2.11224 -0.00018 -0.00043 0.00103 0.00059 2.11283 A75 2.14292 -0.00054 -0.00034 0.00094 0.00059 2.14351 A76 1.95181 0.00085 0.00044 0.00036 0.00080 1.95261 A77 1.89733 -0.00003 -0.00016 -0.00017 -0.00033 1.89700 A78 1.88653 0.00030 0.00055 -0.00285 -0.00233 1.88420 A79 1.95024 -0.00043 0.00042 -0.00056 -0.00012 1.95011 A80 1.92100 0.00013 0.00002 0.00021 0.00024 1.92124 A81 1.86116 0.00005 0.00019 -0.00121 -0.00103 1.86013 A82 1.94719 -0.00001 -0.00102 0.00455 0.00354 1.95073 A83 1.93747 0.00014 -0.00026 0.00210 0.00185 1.93932 A84 1.96734 0.00035 0.00023 -0.00034 -0.00013 1.96721 A85 1.88501 -0.00043 0.00028 -0.00024 0.00003 1.88505 A86 1.82804 -0.00002 -0.00028 0.00053 0.00025 1.82828 A87 1.92787 0.00036 -0.00023 0.00032 0.00009 1.92796 A88 1.91831 -0.00038 0.00024 -0.00238 -0.00212 1.91619 A89 1.96676 0.00005 0.00041 -0.00091 -0.00051 1.96625 A90 1.87870 0.00005 -0.00023 0.00083 0.00060 1.87930 A91 1.95351 -0.00031 -0.00014 0.00069 0.00056 1.95407 A92 1.87216 -0.00001 0.00029 -0.00155 -0.00125 1.87091 A93 1.86044 0.00014 -0.00016 -0.00017 -0.00033 1.86011 A94 1.93120 0.00009 -0.00015 0.00102 0.00086 1.93207 A95 1.97749 -0.00025 0.00032 -0.00002 0.00026 1.97775 A96 1.85206 0.00015 -0.00024 0.00031 0.00009 1.85215 A97 1.92713 -0.00067 -0.00008 0.00041 0.00034 1.92747 A98 1.90605 -0.00016 0.00028 -0.00113 -0.00083 1.90521 A99 1.92505 0.00109 -0.00035 -0.00011 -0.00045 1.92460 A100 1.87163 -0.00021 0.00007 0.00056 0.00062 1.87225 A101 1.85854 0.00006 0.00064 -0.00013 0.00053 1.85906 A102 1.92209 0.00047 -0.00071 0.00148 0.00078 1.92287 A103 1.93017 -0.00011 -0.00077 0.00314 0.00236 1.93254 A104 1.90487 -0.00045 -0.00011 -0.00226 -0.00241 1.90246 A105 1.91209 -0.00016 0.00093 -0.00287 -0.00192 1.91017 A106 1.93440 0.00017 0.00005 0.00051 0.00057 1.93497 A107 1.96412 -0.00059 0.00103 -0.00596 -0.00495 1.95917 A108 2.05638 -0.00028 -0.00092 0.00106 0.00014 2.05652 A109 1.84720 0.00078 -0.00041 0.00218 0.00176 1.84896 A110 1.84695 -0.00031 -0.00078 0.00132 0.00054 1.84748 A111 1.98374 -0.00016 -0.00074 0.00168 0.00104 1.98478 A112 2.13622 -0.00042 -0.00019 -0.00173 -0.00181 2.13441 A113 2.16256 0.00056 0.00009 0.00037 0.00056 2.16313 A114 2.01660 0.00015 0.00030 -0.00144 -0.00115 2.01545 A115 1.83714 -0.00013 -0.00006 0.00049 0.00043 1.83758 A116 1.92529 0.00008 0.00005 0.00013 0.00019 1.92548 A117 1.92207 0.00001 -0.00007 0.00024 0.00017 1.92224 A118 1.93884 -0.00001 -0.00006 -0.00013 -0.00019 1.93865 A119 1.93274 0.00007 0.00010 -0.00035 -0.00025 1.93249 A120 1.90708 -0.00001 0.00003 -0.00034 -0.00031 1.90677 A121 1.88066 0.00006 -0.00014 0.00032 0.00017 1.88084 A122 1.97154 -0.00005 -0.00012 -0.00014 -0.00026 1.97127 A123 1.93789 -0.00046 0.00086 -0.00375 -0.00288 1.93501 A124 1.83437 0.00008 -0.00023 0.00192 0.00169 1.83606 A125 1.84411 0.00007 -0.00028 0.00060 0.00032 1.84442 A126 1.98445 0.00034 -0.00019 0.00144 0.00126 1.98570 A127 1.94158 -0.00002 0.00056 -0.00216 -0.00161 1.93998 A128 1.90955 0.00004 -0.00003 0.00029 0.00025 1.90980 A129 1.94138 -0.00013 0.00004 -0.00061 -0.00057 1.94082 A130 1.90951 -0.00009 0.00054 -0.00233 -0.00179 1.90772 A131 1.87129 0.00006 -0.00084 0.00315 0.00231 1.87360 A132 1.88937 0.00014 -0.00028 0.00176 0.00148 1.89085 A133 1.94711 -0.00008 -0.00010 0.00038 0.00027 1.94739 A134 1.89910 0.00001 -0.00002 -0.00022 -0.00024 1.89886 A135 1.92345 -0.00007 0.00024 -0.00112 -0.00088 1.92257 A136 1.90371 0.00002 -0.00019 0.00047 0.00028 1.90399 A137 1.86643 0.00010 -0.00028 0.00137 0.00109 1.86752 A138 1.92397 0.00001 0.00036 -0.00086 -0.00051 1.92347 A139 1.93518 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-3.06604 Item Value Threshold Converged? Maximum Force 0.004314 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.118747 0.001800 NO RMS Displacement 0.022331 0.001200 NO Predicted change in Energy=-1.340155D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:38:07 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.342948 -0.183941 -0.369262 2 6 0 5.470525 0.213694 1.053717 3 6 0 5.727586 1.718326 0.902935 4 6 0 6.206752 2.040262 -0.525968 5 6 0 7.187158 0.995226 -0.989035 6 1 0 6.525854 1.989206 1.604573 7 1 0 5.331783 2.047174 -1.189194 8 1 0 7.787663 1.198935 -1.868175 9 1 0 5.220012 -0.051459 2.080823 10 8 0 6.604070 -0.582911 0.723757 11 8 0 4.381055 -0.078837 0.191017 12 8 0 4.589844 2.450886 1.297700 13 1 0 3.839053 2.100407 0.788531 14 8 0 6.735222 3.355923 -0.637182 15 1 0 7.560513 3.385100 -0.125676 16 6 0 8.347511 -1.187864 -0.873886 17 8 0 8.832393 -2.136048 -0.046462 18 8 0 8.720149 -1.160077 -2.024138 19 6 0 8.822164 -2.038964 1.386417 20 1 0 9.675735 -2.633942 1.716605 21 1 0 8.944365 -1.007585 1.725322 22 1 0 7.898647 -2.450399 1.796794 23 6 0 2.309455 -0.943908 1.071416 24 6 0 1.273572 -0.582031 -1.093099 25 6 0 1.900809 -1.963165 -1.367239 26 6 0 3.392855 -1.991760 -0.958603 27 6 0 3.651754 -1.294293 0.430956 28 1 0 1.755510 -1.875082 1.245541 29 1 0 1.872696 -2.128598 -2.451323 30 1 0 3.647799 -3.053852 -0.862147 31 1 0 4.231351 -1.944771 1.088144 32 1 0 1.657237 0.134322 -1.825215 33 8 0 1.586621 -0.080857 0.187471 34 8 0 -0.141866 -0.536027 -1.298380 35 8 0 1.221952 -3.008251 -0.682918 36 1 0 0.420791 -3.218725 -1.206298 37 8 0 4.157760 -1.412657 -1.992555 38 1 0 4.659550 -0.678264 -1.597436 39 6 0 2.418451 -0.221733 2.417743 40 8 0 1.541191 0.759568 2.629082 41 8 0 3.228898 -0.567789 3.248573 42 6 0 -2.086129 0.157473 -0.114722 43 6 0 -3.825297 -0.975113 -1.249663 44 6 0 -3.253990 -2.229779 -0.532871 45 6 0 -1.717330 -2.299573 -0.594234 46 6 0 -1.017182 -0.936860 -0.235684 47 1 0 -2.693917 -0.041516 0.777641 48 1 0 -3.640187 -3.115891 -1.053470 49 1 0 -1.418978 -3.057982 0.132666 50 1 0 -0.472412 -1.016247 0.702559 51 1 0 -4.044201 -1.186721 -2.298258 52 8 0 -2.901315 0.106822 -1.283504 53 8 0 -4.995314 -0.581800 -0.572160 54 8 0 -3.605615 -2.262164 0.839207 55 1 0 -4.579976 -2.289503 0.865341 56 8 0 -1.289758 -2.752386 -1.879069 57 1 0 -0.983124 -1.956570 -2.353800 58 6 0 -1.465042 1.532520 0.080863 59 8 0 -1.975612 2.471219 -0.719556 60 8 0 -0.617500 1.748243 0.925424 61 6 0 -1.421575 3.795219 -0.556624 62 1 0 -1.940388 4.415360 -1.286311 63 1 0 -1.594528 4.156368 0.459526 64 1 0 -0.348076 3.780582 -0.755632 65 6 0 -7.405935 -0.372177 -0.457475 66 6 0 -6.844632 1.761350 0.447899 67 6 0 -5.986882 2.212724 -0.772534 68 6 0 -6.043516 1.185332 -1.914032 69 6 0 -6.144492 -0.245980 -1.360733 70 1 0 -8.216868 -0.780646 -1.070901 71 1 0 -4.945306 2.331669 -0.448041 72 1 0 -6.960038 1.389752 -2.477701 73 1 0 -6.216944 -0.951955 -2.194689 74 1 0 -6.229466 1.251236 1.196030 75 8 0 -7.880994 0.874502 0.001064 76 8 0 -7.436785 2.843369 1.069842 77 1 0 -7.812110 3.377830 0.344176 78 8 0 -6.485404 3.447155 -1.295762 79 1 0 -6.067925 4.167854 -0.799406 80 8 0 -4.978962 1.324181 -2.834108 81 1 0 -4.140770 1.303077 -2.334938 82 6 0 -7.175448 -1.400876 0.666780 83 8 0 -7.536700 -0.940324 1.866559 84 8 0 -6.733958 -2.517168 0.466474 85 1 0 0.979910 0.926288 1.838114 86 6 0 -7.375184 -1.859406 2.964961 87 1 0 -7.914531 -2.787966 2.766641 88 1 0 -6.316502 -2.083879 3.120125 89 1 0 -7.787781 -1.346839 3.832879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1340244 0.0229660 0.0219382 Leave Link 202 at Thu Mar 27 11:38:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7798.3082724495 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:38:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 738 738 738 738 738 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:38:09 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:38:09 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.002853 0.000646 -0.000142 Rot= 1.000000 0.000366 0.000023 -0.000075 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86227377316 Leave Link 401 at Thu Mar 27 11:38:15 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95981798745 DIIS: error= 9.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95981798745 IErMin= 1 ErrMin= 9.27D-04 ErrMax= 9.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.346 Goal= None Shift= 0.000 RMSDP=8.16D-05 MaxDP=6.05D-03 OVMax= 5.86D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.16D-05 CP: 1.00D+00 E= -2856.96216266175 Delta-E= -0.002344674291 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96216266175 IErMin= 2 ErrMin= 7.77D-05 ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 1.29D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-01 0.105D+01 Coeff: -0.545D-01 0.105D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=8.37D-04 DE=-2.34D-03 OVMax= 1.32D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 1.07D+00 E= -2856.96217460936 Delta-E= -0.000011947617 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96217460936 IErMin= 2 ErrMin= 7.77D-05 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 2.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-01 0.595D+00 0.450D+00 Coeff: -0.444D-01 0.595D+00 0.450D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=5.60D-04 DE=-1.19D-05 OVMax= 5.36D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96220874772 Delta-E= -0.000034138353 Rises=F Damp=F DIIS: error= 7.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96220874772 IErMin= 1 ErrMin= 7.08D-05 ErrMax= 7.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-06 BMatP= 8.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=5.60D-04 DE=-3.41D-05 OVMax= 5.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.96221227365 Delta-E= -0.000003525936 Rises=F Damp=F DIIS: error= 7.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96221227365 IErMin= 1 ErrMin= 7.08D-05 ErrMax= 7.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-06 BMatP= 8.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D+00 0.572D+00 Coeff: 0.428D+00 0.572D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=3.52D-04 DE=-3.53D-06 OVMax= 6.96D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.10D-06 CP: 1.00D+00 9.81D-01 E= -2856.96221413113 Delta-E= -0.000001857476 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96221413113 IErMin= 3 ErrMin= 6.53D-05 ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 5.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-01 0.424D+00 0.559D+00 Coeff: 0.166D-01 0.424D+00 0.559D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.28D-04 DE=-1.86D-06 OVMax= 4.03D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.79D-07 CP: 1.00D+00 9.98D-01 5.76D-01 E= -2856.96221637469 Delta-E= -0.000002243560 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96221637469 IErMin= 4 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-02 0.263D+00 0.373D+00 0.369D+00 Coeff: -0.423D-02 0.263D+00 0.373D+00 0.369D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.09D-07 MaxDP=6.20D-05 DE=-2.24D-06 OVMax= 8.55D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 9.98D-01 5.90D-01 3.96D-01 E= -2856.96221654569 Delta-E= -0.000000171007 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96221654569 IErMin= 5 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-02 0.949D-01 0.136D+00 0.165D+00 0.606D+00 Coeff: -0.253D-02 0.949D-01 0.136D+00 0.165D+00 0.606D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=7.04D-06 DE=-1.71D-07 OVMax= 9.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.70D-08 CP: 1.00D+00 9.99D-01 5.90D-01 4.22D-01 7.72D-01 E= -2856.96221654736 Delta-E= -0.000000001663 Rises=F Damp=F DIIS: error= 5.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96221654736 IErMin= 6 ErrMin= 5.32D-07 ErrMax= 5.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.355D-01 0.513D-01 0.687D-01 0.356D+00 0.489D+00 Coeff: -0.116D-02 0.355D-01 0.513D-01 0.687D-01 0.356D+00 0.489D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=2.48D-06 DE=-1.66D-09 OVMax= 3.67D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 9.99D-01 5.90D-01 4.23D-01 8.09D-01 CP: 7.46D-01 E= -2856.96221654786 Delta-E= -0.000000000500 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96221654786 IErMin= 7 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 4.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.243D-02 0.360D-02 0.786D-02 0.840D-01 0.265D+00 Coeff-Com: 0.638D+00 Coeff: -0.178D-03 0.243D-02 0.360D-02 0.786D-02 0.840D-01 0.265D+00 Coeff: 0.638D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.24D-06 DE=-5.00D-10 OVMax= 1.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.87D-09 CP: 1.00D+00 9.99D-01 5.90D-01 4.24D-01 8.26D-01 CP: 7.90D-01 7.07D-01 E= -2856.96221654794 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96221654794 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 4.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.269D-02-0.382D-02-0.306D-02 0.134D-01 0.118D+00 Coeff-Com: 0.426D+00 0.452D+00 Coeff: 0.208D-04-0.269D-02-0.382D-02-0.306D-02 0.134D-01 0.118D+00 Coeff: 0.426D+00 0.452D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=4.90D-07 DE=-8.73D-11 OVMax= 5.79D-07 SCF Done: E(RB3LYP) = -2856.96221655 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0086 KE= 2.832517283917D+03 PE=-2.228786479746D+04 EE= 8.800077024551D+03 Leave Link 502 at Thu Mar 27 11:41:19 2014, MaxMem= 1048576000 cpu: 1471.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:41:20 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:41:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:42:15 2014, MaxMem= 1048576000 cpu: 435.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.80261455D+00 4.12977153D-01 6.63157195D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296635 -0.000043117 -0.000400684 2 6 -0.000417653 0.000320998 -0.000350504 3 6 0.000003805 -0.000213930 -0.000028191 4 6 0.000197359 0.000567089 0.000120387 5 6 -0.000065128 -0.000144380 0.000278232 6 1 0.000005518 0.000073158 0.000250054 7 1 -0.000332301 0.000075904 -0.000240308 8 1 0.000195560 0.000114797 -0.000117256 9 1 -0.000112181 -0.000045137 0.000319230 10 8 0.000590167 -0.000521742 -0.000074685 11 8 0.000538891 0.000565674 0.000101439 12 8 0.000086077 -0.000078215 -0.000218763 13 1 0.000019104 0.000098489 0.000144538 14 8 -0.000000775 -0.000527978 -0.000129179 15 1 -0.000066318 0.000095613 0.000044916 16 6 0.000265332 0.000843980 0.000341780 17 8 0.000401851 -0.000698024 0.000299176 18 8 -0.000364935 0.000080309 -0.000843323 19 6 -0.000281191 -0.000322846 0.000256132 20 1 0.000120903 -0.000055033 0.000074195 21 1 0.000139425 0.000283731 -0.000007812 22 1 -0.000089473 -0.000051455 0.000175715 23 6 -0.000164870 0.000110270 -0.000968023 24 6 0.001030025 0.000684134 -0.000619129 25 6 -0.001866981 -0.000481491 -0.000333032 26 6 0.000106026 0.000351230 0.001104874 27 6 -0.000207774 0.000065340 -0.000264454 28 1 -0.000147695 -0.000570743 -0.000114813 29 1 0.000240812 0.000123737 -0.000256597 30 1 0.000267508 -0.000397768 0.000315969 31 1 0.000013615 -0.000290962 0.000191622 32 1 0.000414537 -0.000201002 -0.000525255 33 8 -0.000419994 -0.000708296 0.000905100 34 8 0.000415071 -0.000245364 -0.000016440 35 8 0.001597777 0.000841595 0.000173175 36 1 -0.000583792 0.000059090 0.000259889 37 8 -0.000604565 0.000375744 -0.000239848 38 1 0.000079225 -0.000155194 0.000075090 39 6 0.000284392 0.000840501 -0.000844686 40 8 0.000433131 0.000191329 0.000462578 41 8 0.000060023 -0.000436899 0.000692180 42 6 0.000131056 0.000340239 0.000173570 43 6 -0.000443970 -0.000002525 0.000032148 44 6 0.000712196 -0.000086366 0.000065856 45 6 0.000365023 0.000999983 -0.000863096 46 6 -0.001487707 0.000287116 0.000958203 47 1 0.000052052 -0.000213088 0.000312774 48 1 -0.000278376 -0.000129134 -0.000135026 49 1 0.000238332 -0.000435053 0.000097199 50 1 0.000315016 0.000009940 -0.000038620 51 1 0.000104244 -0.000230712 -0.000431095 52 8 0.000218637 0.000367771 -0.000030709 53 8 0.000129482 -0.000269480 0.000417736 54 8 -0.000373743 0.000094816 -0.000499867 55 1 -0.000052381 0.000080755 0.000312366 56 8 -0.000796800 -0.001422197 -0.000084774 57 1 -0.000100233 0.000496151 0.000101177 58 6 -0.000254796 -0.000369114 -0.001119248 59 8 -0.000289773 -0.000103566 0.000170989 60 8 0.000643617 0.000096628 0.000525402 61 6 0.000049571 -0.000020826 -0.000034562 62 1 -0.000164900 0.000022465 -0.000147251 63 1 -0.000051388 0.000063903 0.000123936 64 1 0.000151456 -0.000020818 -0.000021720 65 6 0.000156324 0.000045465 0.000398988 66 6 -0.000154744 0.000651510 0.000062873 67 6 0.000309842 -0.000089936 -0.000332978 68 6 0.000328403 0.000118052 0.000015395 69 6 0.000256453 0.000067137 0.000300213 70 1 -0.000192291 -0.000279954 -0.000127613 71 1 0.000104580 0.000086791 0.000135353 72 1 -0.000251391 -0.000132884 -0.000228942 73 1 -0.000024984 -0.000184996 -0.000322708 74 1 0.000220447 -0.000185236 0.000290664 75 8 -0.000100889 -0.000125807 -0.000278508 76 8 -0.000074331 -0.000100652 -0.000058814 77 1 0.000175889 -0.000007083 -0.000021541 78 8 -0.000444844 0.000203135 0.000619477 79 1 0.000159954 -0.000138966 -0.000421296 80 8 -0.000394281 0.000401582 0.000198955 81 1 0.000036883 -0.000300184 -0.000096024 82 6 -0.000357749 0.000452892 -0.000381734 83 8 -0.000074819 0.000124033 0.000249601 84 8 0.000502876 -0.000460735 -0.000267396 85 1 -0.000496034 -0.000279150 0.000348283 86 6 0.000062989 -0.000043327 0.000007835 87 1 -0.000092512 -0.000101497 -0.000065722 88 1 0.000128627 -0.000034380 0.000025075 89 1 -0.000084891 0.000184170 0.000071887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001866981 RMS 0.000398318 Leave Link 716 at Thu Mar 27 11:42:15 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321037 RMS 0.000277227 Search for a local minimum. Step number 19 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27723D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -8.30D-05 DEPred=-1.34D-04 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.5129D+00 4.3048D-01 Trust test= 6.19D-01 RLast= 1.43D-01 DXMaxT set to 9.00D-01 ITU= 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00101 0.00281 0.00330 0.00356 0.00447 Eigenvalues --- 0.00490 0.00533 0.00554 0.00685 0.00719 Eigenvalues --- 0.00737 0.00967 0.00990 0.01004 0.01085 Eigenvalues --- 0.01133 0.01197 0.01272 0.01279 0.01323 Eigenvalues --- 0.01344 0.01401 0.01420 0.01457 0.01472 Eigenvalues --- 0.01482 0.01528 0.01545 0.01546 0.01601 Eigenvalues --- 0.01613 0.01650 0.01712 0.01860 0.01983 Eigenvalues --- 0.02175 0.02190 0.02214 0.02297 0.02544 Eigenvalues --- 0.02911 0.03026 0.03105 0.03177 0.03500 Eigenvalues --- 0.03654 0.03741 0.03817 0.04006 0.04107 Eigenvalues --- 0.04324 0.04452 0.04479 0.04550 0.04632 Eigenvalues --- 0.04699 0.04790 0.04850 0.04868 0.04944 Eigenvalues --- 0.05005 0.05092 0.05146 0.05158 0.05195 Eigenvalues --- 0.05232 0.05371 0.05468 0.05541 0.05606 Eigenvalues --- 0.05834 0.05871 0.05986 0.06106 0.06315 Eigenvalues --- 0.06445 0.06458 0.06616 0.06766 0.06826 Eigenvalues --- 0.06872 0.07016 0.07086 0.07139 0.07237 Eigenvalues --- 0.07331 0.07501 0.07650 0.07788 0.07802 Eigenvalues --- 0.07973 0.08445 0.08738 0.09326 0.09394 Eigenvalues --- 0.09553 0.09580 0.10083 0.10231 0.10260 Eigenvalues --- 0.10607 0.10690 0.10702 0.10720 0.11347 Eigenvalues --- 0.11429 0.11994 0.12801 0.13227 0.13557 Eigenvalues --- 0.14405 0.15671 0.15719 0.15751 0.15834 Eigenvalues --- 0.15953 0.15977 0.15990 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16010 0.16023 0.16051 0.16063 Eigenvalues --- 0.16090 0.16316 0.16330 0.16681 0.17053 Eigenvalues --- 0.17267 0.17694 0.18017 0.18275 0.18897 Eigenvalues --- 0.19080 0.19151 0.19360 0.19650 0.19848 Eigenvalues --- 0.20367 0.20490 0.20925 0.21551 0.21838 Eigenvalues --- 0.22214 0.22902 0.23745 0.24142 0.24839 Eigenvalues --- 0.24952 0.24982 0.24991 0.24996 0.25031 Eigenvalues --- 0.25115 0.25157 0.25612 0.25766 0.25983 Eigenvalues --- 0.26313 0.26568 0.26721 0.27115 0.27118 Eigenvalues --- 0.27442 0.27524 0.27704 0.27854 0.27959 Eigenvalues --- 0.28152 0.28321 0.28590 0.30059 0.30346 Eigenvalues --- 0.30386 0.30433 0.30485 0.30534 0.30575 Eigenvalues --- 0.30668 0.30716 0.30775 0.30785 0.30825 Eigenvalues --- 0.30892 0.30927 0.30997 0.31035 0.31066 Eigenvalues --- 0.31085 0.31129 0.31539 0.31661 0.31773 Eigenvalues --- 0.31777 0.31805 0.31888 0.31940 0.31944 Eigenvalues --- 0.31952 0.32015 0.32383 0.32494 0.33490 Eigenvalues --- 0.33859 0.34388 0.36890 0.38333 0.38736 Eigenvalues --- 0.39640 0.39664 0.40558 0.40682 0.40774 Eigenvalues --- 0.40891 0.41211 0.41594 0.41621 0.41922 Eigenvalues --- 0.42021 0.42594 0.42787 0.43002 0.43188 Eigenvalues --- 0.43306 0.43629 0.43917 0.44256 0.44682 Eigenvalues --- 0.44910 0.45515 0.45881 0.46388 0.51052 Eigenvalues --- 0.51594 0.52451 0.52742 0.53303 0.53371 Eigenvalues --- 0.53433 0.53510 0.53744 0.53814 0.53886 Eigenvalues --- 0.53915 0.54138 0.54262 0.55099 0.59767 Eigenvalues --- 0.65871 0.68657 0.88789 0.89161 0.90266 Eigenvalues --- 0.91069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.50257799D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.69D-04 SmlDif= 1.00D-05 RMS Error= 0.5697001215D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.75765 0.24770 0.02018 -0.05193 0.02640 Iteration 1 RMS(Cart)= 0.03382537 RMS(Int)= 0.00014031 Iteration 2 RMS(Cart)= 0.00041205 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000336 ITry= 1 IFail=0 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 9.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 -0.00003 -0.00011 0.00049 0.00038 2.53489 R2 2.60468 -0.00001 0.00020 -0.00079 -0.00059 2.60409 R3 2.84820 -0.00002 -0.00008 0.00049 0.00041 2.84861 R4 2.89858 0.00001 0.00002 -0.00011 -0.00009 2.89849 R5 2.05972 0.00034 0.00007 0.00030 0.00037 2.06009 R6 2.69137 0.00070 -0.00018 0.00146 0.00129 2.69266 R7 2.68366 -0.00011 0.00029 -0.00125 -0.00096 2.68269 R8 2.91227 0.00014 0.00005 -0.00006 -0.00001 2.91226 R9 2.07259 0.00018 0.00011 -0.00012 -0.00001 2.07259 R10 2.66374 -0.00010 0.00004 -0.00027 -0.00024 2.66350 R11 2.84573 0.00008 -0.00005 0.00031 0.00026 2.84600 R12 2.07482 0.00041 0.00013 0.00013 0.00026 2.07508 R13 2.68754 -0.00042 -0.00005 -0.00023 -0.00028 2.68726 R14 2.04841 0.00023 0.00007 0.00004 0.00011 2.04852 R15 2.71673 0.00061 0.00009 0.00029 0.00038 2.71711 R16 1.83778 -0.00013 0.00000 -0.00013 -0.00012 1.83765 R17 1.83566 -0.00003 -0.00002 0.00004 0.00002 1.83568 R18 2.54853 0.00119 0.00035 -0.00035 0.00001 2.54854 R19 2.28548 0.00069 0.00003 0.00029 0.00032 2.28581 R20 2.71402 0.00049 0.00013 -0.00003 0.00010 2.71412 R21 2.06284 0.00015 0.00009 -0.00005 0.00004 2.06288 R22 2.06451 0.00028 0.00009 0.00001 0.00010 2.06460 R23 2.06194 0.00016 0.00004 0.00008 0.00012 2.06206 R24 2.88746 -0.00014 0.00010 -0.00037 -0.00027 2.88720 R25 2.07376 0.00054 0.00015 0.00010 0.00025 2.07401 R26 2.70482 0.00012 -0.00026 0.00100 0.00075 2.70557 R27 2.89444 0.00075 -0.00022 0.00147 0.00125 2.89569 R28 2.91294 -0.00083 -0.00050 0.00051 0.00001 2.91295 R29 2.06694 0.00037 0.00012 0.00016 0.00027 2.06722 R30 2.66514 0.00076 -0.00031 0.00185 0.00154 2.66668 R31 2.70417 0.00060 0.00004 -0.00100 -0.00097 2.70321 R32 2.92389 0.00012 0.00036 -0.00146 -0.00110 2.92279 R33 2.07302 0.00023 0.00004 0.00031 0.00034 2.07336 R34 2.68670 -0.00094 -0.00044 0.00131 0.00087 2.68757 R35 2.97856 -0.00067 -0.00001 -0.00070 -0.00072 2.97784 R36 2.07211 0.00048 0.00011 0.00027 0.00038 2.07248 R37 2.66545 -0.00007 0.00024 -0.00108 -0.00085 2.66460 R38 2.06227 0.00030 0.00011 0.00003 0.00014 2.06241 R39 2.70974 0.00043 -0.00023 0.00082 0.00059 2.71033 R40 1.85163 0.00033 -0.00014 0.00087 0.00073 1.85236 R41 1.83921 -0.00005 0.00010 -0.00051 -0.00041 1.83880 R42 2.51923 0.00010 -0.00018 0.00100 0.00081 2.52004 R43 2.28872 0.00064 0.00019 -0.00040 -0.00021 2.28851 R44 1.85969 -0.00004 0.00002 -0.00020 -0.00019 1.85950 R45 2.89988 -0.00028 -0.00022 0.00048 0.00026 2.90014 R46 2.07467 0.00026 0.00013 -0.00011 0.00002 2.07469 R47 2.69453 0.00022 0.00003 0.00036 0.00040 2.69493 R48 2.87509 -0.00033 0.00014 -0.00079 -0.00065 2.87444 R49 2.93630 -0.00022 -0.00040 0.00165 0.00124 2.93754 R50 2.06339 0.00044 0.00019 -0.00011 0.00008 2.06347 R51 2.68944 0.00021 0.00023 -0.00055 -0.00032 2.68912 R52 2.66085 -0.00020 0.00013 -0.00040 -0.00027 2.66059 R53 2.90917 -0.00014 -0.00004 -0.00029 -0.00033 2.90884 R54 2.07472 0.00027 0.00009 0.00006 0.00015 2.07486 R55 2.67734 -0.00008 0.00005 -0.00037 -0.00032 2.67703 R56 2.97339 0.00076 0.00020 -0.00097 -0.00077 2.97262 R57 2.06368 0.00043 0.00019 0.00002 0.00021 2.06389 R58 2.69818 0.00001 -0.00013 0.00049 0.00035 2.69853 R59 2.05570 0.00012 0.00021 -0.00039 -0.00019 2.05552 R60 2.70913 0.00000 0.00018 -0.00072 -0.00054 2.70859 R61 1.84266 0.00006 -0.00014 0.00056 0.00042 1.84308 R62 1.84451 0.00032 0.00001 0.00027 0.00028 1.84479 R63 2.52299 0.00002 -0.00005 0.00036 0.00031 2.52329 R64 2.29751 0.00083 0.00013 -0.00005 0.00009 2.29760 R65 2.72964 0.00003 -0.00003 0.00010 0.00007 2.72972 R66 2.05814 0.00019 0.00008 0.00003 0.00011 2.05825 R67 2.06396 0.00014 0.00006 0.00002 0.00008 2.06404 R68 2.06337 0.00015 0.00007 -0.00002 0.00005 2.06342 R69 2.94157 -0.00018 -0.00037 0.00171 0.00133 2.94290 R70 2.07074 0.00032 0.00019 -0.00028 -0.00009 2.07065 R71 2.66588 0.00010 0.00025 -0.00106 -0.00082 2.66507 R72 2.91245 -0.00034 -0.00012 0.00006 -0.00006 2.91238 R73 2.94514 0.00001 0.00000 0.00009 0.00008 2.94523 R74 2.06866 0.00041 0.00017 -0.00010 0.00008 2.06874 R75 2.71241 0.00038 -0.00030 0.00171 0.00142 2.71382 R76 2.61044 -0.00016 0.00054 -0.00236 -0.00183 2.60861 R77 2.90414 0.00013 0.00014 -0.00047 -0.00034 2.90380 R78 2.07382 0.00015 0.00014 -0.00035 -0.00021 2.07360 R79 2.70311 0.00008 -0.00046 0.00203 0.00158 2.70468 R80 2.90612 0.00024 0.00025 -0.00079 -0.00054 2.90558 R81 2.06968 0.00030 0.00014 -0.00009 0.00005 2.06973 R82 2.67187 -0.00033 -0.00028 0.00085 0.00058 2.67245 R83 2.06934 0.00037 0.00012 0.00003 0.00016 2.06950 R84 1.84489 -0.00006 -0.00016 0.00063 0.00047 1.84536 R85 1.83222 -0.00025 0.00007 -0.00049 -0.00042 1.83180 R86 1.84399 -0.00001 0.00000 0.00000 0.00000 1.84399 R87 2.52268 0.00033 0.00027 -0.00085 -0.00057 2.52211 R88 2.29984 0.00065 -0.00006 0.00070 0.00064 2.30048 R89 2.72362 0.00003 -0.00012 0.00059 0.00047 2.72409 R90 2.06357 0.00014 0.00008 -0.00009 0.00000 2.06356 R91 2.06601 0.00013 0.00009 -0.00013 -0.00003 2.06597 R92 2.05819 0.00018 0.00010 -0.00007 0.00002 2.05821 A1 2.16357 0.00005 -0.00003 0.00003 0.00000 2.16357 A2 2.10403 -0.00005 0.00020 -0.00112 -0.00093 2.10310 A3 2.01528 0.00000 -0.00017 0.00109 0.00093 2.01621 A4 1.94957 0.00000 -0.00005 0.00019 0.00015 1.94972 A5 1.97415 0.00002 0.00014 -0.00081 -0.00068 1.97348 A6 1.84514 -0.00002 0.00001 0.00005 0.00006 1.84520 A7 1.83919 0.00000 0.00001 -0.00004 -0.00002 1.83917 A8 1.92412 0.00002 -0.00008 0.00059 0.00051 1.92463 A9 1.93332 -0.00001 -0.00004 0.00004 0.00001 1.93333 A10 1.92642 -0.00002 0.00029 -0.00144 -0.00115 1.92526 A11 1.87692 -0.00004 -0.00004 0.00019 0.00015 1.87707 A12 1.92516 0.00012 -0.00009 0.00071 0.00063 1.92579 A13 1.89153 0.00012 0.00015 -0.00017 -0.00002 1.89151 A14 1.98456 -0.00010 -0.00028 0.00109 0.00081 1.98538 A15 1.85454 -0.00008 -0.00003 -0.00040 -0.00042 1.85412 A16 1.92045 -0.00006 0.00023 -0.00128 -0.00105 1.91940 A17 1.88980 0.00002 -0.00005 0.00032 0.00027 1.89006 A18 1.96199 0.00015 -0.00002 0.00050 0.00048 1.96247 A19 1.91500 0.00006 0.00001 0.00008 0.00009 1.91509 A20 1.95629 -0.00010 -0.00011 0.00036 0.00025 1.95654 A21 1.81632 -0.00006 -0.00007 0.00011 0.00003 1.81635 A22 2.14557 0.00016 0.00004 0.00011 0.00015 2.14572 A23 2.06651 -0.00005 0.00021 -0.00097 -0.00075 2.06575 A24 2.07105 -0.00011 -0.00026 0.00088 0.00062 2.07167 A25 2.03586 -0.00019 0.00009 -0.00075 -0.00066 2.03520 A26 2.05098 -0.00013 0.00025 -0.00110 -0.00085 2.05013 A27 1.86420 0.00021 -0.00014 0.00111 0.00097 1.86517 A28 1.87791 0.00013 -0.00002 0.00045 0.00042 1.87834 A29 2.09731 0.00017 0.00028 0.00007 0.00035 2.09766 A30 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0.00169 -0.00983 -0.00814 2.31737 D104 -1.89655 0.00019 0.00177 -0.00822 -0.00645 -1.90300 D105 0.23044 -0.00013 0.00137 -0.00900 -0.00763 0.22281 D106 0.21343 -0.00039 0.00170 -0.01172 -0.01002 0.20341 D107 2.27456 0.00003 0.00178 -0.01012 -0.00834 2.26622 D108 -1.88163 -0.00029 0.00138 -0.01090 -0.00951 -1.89114 D109 2.15114 0.00023 -0.00052 0.00566 0.00514 2.15628 D110 -0.03126 -0.00007 -0.00002 0.00574 0.00572 -0.02554 D111 -2.12911 0.00014 -0.00029 0.00588 0.00559 -2.12352 D112 2.30704 -0.00035 0.00028 0.00104 0.00133 2.30837 D113 -1.91519 -0.00038 0.00078 0.00292 0.00369 -1.91151 D114 0.23165 -0.00023 0.00017 0.00240 0.00257 0.23422 D115 -0.07804 0.00034 0.00137 -0.00553 -0.00416 -0.08220 D116 3.10903 0.00075 0.00504 0.00527 0.01031 3.11934 D117 -3.00633 0.00035 0.00122 0.01128 0.01249 -2.99384 D118 1.20252 0.00012 0.00127 0.00983 0.01110 1.21362 D119 -0.91638 -0.00008 0.00080 0.00997 0.01078 -0.90560 D120 1.19326 0.00021 0.00101 0.01053 0.01154 1.20480 D121 -0.88108 -0.00001 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0.00012 0.00173 0.00185 0.75471 D158 2.77649 -0.00030 -0.00025 0.00259 0.00234 2.77884 D159 1.06114 -0.00017 -0.00149 0.00660 0.00511 1.06625 D160 -3.06481 -0.00006 -0.00134 0.00547 0.00412 -3.06069 D161 -1.03595 0.00008 -0.00108 0.00524 0.00415 -1.03180 D162 -2.17497 -0.00004 0.00009 -0.01402 -0.01393 -2.18890 D163 -0.14094 -0.00004 0.00011 -0.01206 -0.01196 -0.15290 D164 1.96279 0.00013 0.00089 -0.01289 -0.01200 1.95079 D165 2.04830 -0.00011 0.00010 -0.01372 -0.01363 2.03467 D166 -2.20086 -0.00011 0.00012 -0.01177 -0.01165 -2.21251 D167 -0.09713 0.00007 0.00090 -0.01260 -0.01170 -0.10882 D168 -0.00434 -0.00042 0.00019 -0.01381 -0.01363 -0.01797 D169 2.02969 -0.00042 0.00021 -0.01186 -0.01165 2.01804 D170 -2.14976 -0.00024 0.00099 -0.01269 -0.01170 -2.16146 D171 1.79524 0.00000 -0.00222 0.00685 0.00463 1.79987 D172 -0.40403 0.00004 -0.00228 0.00646 0.00418 -0.39985 D173 -2.47691 -0.00026 -0.00244 0.00744 0.00500 -2.47191 D174 2.77508 -0.00018 0.00018 -0.00128 -0.00110 2.77397 D175 -1.40337 -0.00025 0.00028 -0.00158 -0.00130 -1.40468 D176 0.69859 0.00001 0.00039 -0.00204 -0.00165 0.69693 D177 3.13175 0.00000 -0.00065 -0.00098 -0.00163 3.13012 D178 0.03421 0.00008 0.00025 0.00429 0.00454 0.03875 D179 3.13056 0.00000 0.00064 -0.00319 -0.00255 3.12802 D180 -1.05966 -0.00006 0.00061 -0.00324 -0.00264 -1.06229 D181 1.04661 0.00001 0.00065 -0.00318 -0.00252 1.04409 D182 -2.48865 0.00030 -0.00103 0.00661 0.00558 -2.48307 D183 1.67267 -0.00004 -0.00155 0.00793 0.00638 1.67905 D184 -0.42233 0.00008 -0.00124 0.00726 0.00602 -0.41631 D185 1.77417 0.00024 -0.00057 0.00401 0.00344 1.77761 D186 -0.34770 -0.00010 -0.00109 0.00533 0.00425 -0.34345 D187 -2.44269 0.00002 -0.00078 0.00466 0.00388 -2.43881 D188 -0.47800 0.00016 -0.00079 0.00472 0.00393 -0.47407 D189 -2.59987 -0.00018 -0.00131 0.00605 0.00473 -2.59513 D190 1.58832 -0.00006 -0.00101 0.00538 0.00437 1.59269 D191 -0.75737 0.00007 0.00079 -0.00416 -0.00338 -0.76075 D192 -2.80429 -0.00002 0.00103 -0.00555 -0.00452 -2.80880 D193 1.46843 -0.00020 0.00154 -0.00741 -0.00587 1.46256 D194 2.30177 0.00002 0.00280 -0.01323 -0.01043 2.29134 D195 -0.86140 0.00016 0.00437 -0.00510 -0.00073 -0.86213 D196 -1.94819 -0.00009 0.00305 -0.01471 -0.01166 -1.95985 D197 1.17183 0.00005 0.00462 -0.00659 -0.00197 1.16986 D198 0.05734 0.00006 0.00235 -0.01135 -0.00900 0.04834 D199 -3.10582 0.00021 0.00392 -0.00323 0.00070 -3.10513 D200 1.66793 -0.00002 0.00059 -0.00235 -0.00176 1.66616 D201 -0.43356 -0.00004 0.00070 -0.00326 -0.00256 -0.43611 D202 -2.54371 0.00000 0.00040 -0.00197 -0.00157 -2.54528 D203 -0.44072 0.00001 -0.00016 0.00096 0.00080 -0.43992 D204 -2.54220 -0.00001 -0.00005 0.00005 0.00001 -2.54220 D205 1.63082 0.00003 -0.00035 0.00134 0.00099 1.63182 D206 -2.52889 0.00000 0.00023 -0.00061 -0.00038 -2.52927 D207 1.65281 -0.00002 0.00034 -0.00151 -0.00117 1.65164 D208 -0.45734 0.00002 0.00004 -0.00022 -0.00018 -0.45753 D209 1.19290 -0.00003 -0.00015 0.00104 0.00088 1.19378 D210 -0.93524 -0.00004 -0.00085 0.00399 0.00315 -0.93209 D211 -2.97164 -0.00011 -0.00019 0.00106 0.00087 -2.97077 D212 0.80728 -0.00017 0.00818 -0.03709 -0.02891 0.77837 D213 2.93276 -0.00009 0.00834 -0.03755 -0.02921 2.90355 D214 -1.29213 -0.00001 0.00833 -0.03743 -0.02910 -1.32123 D215 -0.59579 0.00005 -0.00015 0.00024 0.00009 -0.59570 D216 1.44748 -0.00003 -0.00047 0.00132 0.00085 1.44833 D217 -2.80765 -0.00010 -0.00056 0.00141 0.00085 -2.80680 D218 1.50267 0.00010 -0.00017 0.00092 0.00074 1.50342 D219 -2.73724 0.00002 -0.00049 0.00200 0.00150 -2.73574 D220 -0.70918 -0.00004 -0.00059 0.00209 0.00150 -0.70769 D221 -2.69989 0.00021 -0.00024 0.00166 0.00142 -2.69846 D222 -0.65661 0.00013 -0.00056 0.00274 0.00218 -0.65443 D223 1.37144 0.00007 -0.00065 0.00283 0.00218 1.37362 D224 1.51102 0.00021 -0.01080 0.05282 0.04202 1.55304 D225 -2.65234 0.00021 -0.01088 0.05260 0.04172 -2.61061 D226 -0.58433 0.00027 -0.01107 0.05389 0.04282 -0.54151 D227 -1.07840 0.00035 0.00037 -0.00182 -0.00145 -1.07986 D228 1.01007 0.00007 0.00073 -0.00315 -0.00242 1.00765 D229 3.10872 0.00003 0.00034 -0.00186 -0.00152 3.10720 D230 -3.11164 0.00024 0.00053 -0.00266 -0.00213 -3.11377 D231 -1.02317 -0.00005 0.00090 -0.00399 -0.00309 -1.02626 D232 1.07548 -0.00008 0.00051 -0.00270 -0.00220 1.07328 D233 1.14237 0.00034 0.00067 -0.00272 -0.00204 1.14033 D234 -3.05234 0.00005 0.00104 -0.00404 -0.00301 -3.05535 D235 -0.95369 0.00002 0.00065 -0.00276 -0.00211 -0.95580 D236 0.93618 0.00019 -0.00027 0.00690 0.00663 0.94281 D237 -1.26561 0.00009 -0.00036 0.00667 0.00631 -1.25930 D238 2.97135 0.00026 -0.00021 0.00667 0.00646 2.97781 D239 3.12014 0.00004 0.00013 0.00618 0.00631 3.12645 D240 0.00040 -0.00010 -0.00147 -0.00202 -0.00349 -0.00309 D241 -0.97404 -0.00005 0.00117 -0.00536 -0.00419 -0.97823 D242 1.13509 0.00001 0.00113 -0.00494 -0.00381 1.13128 D243 -3.06604 0.00000 0.00112 -0.00497 -0.00384 -3.06988 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.201284 0.001800 NO RMS Displacement 0.033757 0.001200 NO Predicted change in Energy=-8.105932D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:42:15 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.335823 -0.201756 -0.349333 2 6 0 5.468821 0.213452 1.075474 3 6 0 5.746789 1.715074 0.932431 4 6 0 6.225700 2.036660 -0.496631 5 6 0 7.193314 0.981704 -0.964537 6 1 0 6.551511 1.970567 1.632459 7 1 0 5.349227 2.055144 -1.157873 8 1 0 7.797173 1.181758 -1.842290 9 1 0 5.214392 -0.053649 2.101317 10 8 0 6.592457 -0.596707 0.741707 11 8 0 4.376593 -0.059670 0.210741 12 8 0 4.621727 2.462165 1.335769 13 1 0 3.864474 2.130576 0.823653 14 8 0 6.768463 3.346536 -0.605375 15 1 0 7.596780 3.364651 -0.098249 16 6 0 8.329698 -1.214112 -0.858901 17 8 0 8.798206 -2.176729 -0.038735 18 8 0 8.701649 -1.183642 -2.009487 19 6 0 8.794720 -2.089777 1.394878 20 1 0 9.637754 -2.703417 1.717979 21 1 0 8.938148 -1.063247 1.740288 22 1 0 7.864966 -2.485941 1.806358 23 6 0 2.296068 -0.929235 1.066145 24 6 0 1.273013 -0.560580 -1.104454 25 6 0 1.905130 -1.939458 -1.378768 26 6 0 3.394743 -1.962801 -0.963177 27 6 0 3.642722 -1.275935 0.433207 28 1 0 1.741412 -1.861512 1.232785 29 1 0 1.882432 -2.103218 -2.463416 30 1 0 3.655042 -3.024372 -0.873250 31 1 0 4.215749 -1.932777 1.089947 32 1 0 1.661438 0.157702 -1.832375 33 8 0 1.577170 -0.063668 0.180810 34 8 0 -0.140605 -0.517595 -1.319154 35 8 0 1.229462 -2.989337 -0.697679 36 1 0 0.427238 -3.201911 -1.219307 37 8 0 4.159866 -1.369689 -1.988378 38 1 0 4.658985 -0.638741 -1.584126 39 6 0 2.400130 -0.212822 2.416688 40 8 0 1.514652 0.760012 2.635490 41 8 0 3.204845 -0.565732 3.250040 42 6 0 -2.096022 0.168693 -0.147479 43 6 0 -3.833142 -0.979370 -1.267495 44 6 0 -3.249080 -2.231430 -0.555014 45 6 0 -1.712360 -2.287891 -0.623764 46 6 0 -1.021951 -0.921484 -0.262193 47 1 0 -2.699714 -0.027206 0.748353 48 1 0 -3.629876 -3.119709 -1.076062 49 1 0 -1.403979 -3.046473 0.098924 50 1 0 -0.482221 -0.997413 0.679131 51 1 0 -4.063565 -1.193499 -2.313149 52 8 0 -2.913242 0.105330 -1.314480 53 8 0 -4.995837 -0.588053 -0.576656 54 8 0 -3.594062 -2.269385 0.818435 55 1 0 -4.568027 -2.309046 0.851069 56 8 0 -1.286947 -2.731704 -1.912658 57 1 0 -0.985605 -1.930852 -2.382593 58 6 0 -1.479210 1.546932 0.036106 59 8 0 -2.001542 2.479926 -0.763667 60 8 0 -0.629037 1.770291 0.876092 61 6 0 -1.453061 3.807409 -0.610208 62 1 0 -1.979351 4.421559 -1.339695 63 1 0 -1.621666 4.172737 0.405224 64 1 0 -0.380682 3.797303 -0.815583 65 6 0 -7.405290 -0.388950 -0.429900 66 6 0 -6.844800 1.751157 0.460643 67 6 0 -6.003155 2.202380 -0.771064 68 6 0 -6.068109 1.171079 -1.908348 69 6 0 -6.156298 -0.259198 -1.350997 70 1 0 -8.221072 -0.807901 -1.029591 71 1 0 -4.958679 2.328008 -0.459036 72 1 0 -6.991545 1.370021 -2.462670 73 1 0 -6.236538 -0.967028 -2.182775 74 1 0 -6.218212 1.244897 1.201943 75 8 0 -7.881869 0.856827 0.028181 76 8 0 -7.433634 2.832303 1.085107 77 1 0 -7.795627 3.375770 0.359019 78 8 0 -6.515084 3.433634 -1.291100 79 1 0 -6.068252 4.159334 -0.829217 80 8 0 -5.013663 1.311722 -2.840184 81 1 0 -4.170121 1.289554 -2.350161 82 6 0 -7.149404 -1.410335 0.695484 83 8 0 -7.484092 -0.943441 1.900167 84 8 0 -6.702268 -2.524195 0.492122 85 1 0 0.952574 0.929901 1.845886 86 6 0 -7.290067 -1.852911 3.001630 87 1 0 -7.831656 -2.784604 2.825357 88 1 0 -6.226847 -2.072547 3.130297 89 1 0 -7.681266 -1.334070 3.875723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1336761 0.0229877 0.0219756 Leave Link 202 at Thu Mar 27 11:42:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7799.1958244003 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:42:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 733 733 733 733 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:42:18 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:42:18 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.003349 0.000246 0.000974 Rot= 1.000000 -0.000253 0.000124 -0.000061 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86219048648 Leave Link 401 at Thu Mar 27 11:42:23 2014, MaxMem= 1048576000 cpu: 43.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95941520386 DIIS: error= 1.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95941520386 IErMin= 1 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 GapD= 1.347 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.37D-05 MaxDP=6.51D-03 OVMax= 6.73D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.37D-05 CP: 1.00D+00 E= -2856.96220132328 Delta-E= -0.002786119416 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96220132328 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.555D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.554D-01 0.106D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=1.26D-03 DE=-2.79D-03 OVMax= 1.67D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 1.07D+00 E= -2856.96219716644 Delta-E= 0.000004156840 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96220132328 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-05 BMatP= 3.06D-05 IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 Coeff-Com: -0.490D-01 0.662D+00 0.387D+00 Coeff-En: 0.000D+00 0.531D+00 0.469D+00 Coeff: -0.198D-01 0.584D+00 0.436D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.22D-03 DE= 4.16D-06 OVMax= 1.43D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.50D-06 CP: 1.00D+00 1.09D+00 4.01D-01 E= -2856.96223562305 Delta-E= -0.000038456612 Rises=F Damp=F DIIS: error= 9.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96223562305 IErMin= 4 ErrMin= 9.18D-05 ErrMax= 9.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-06 BMatP= 3.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.228D+00 0.292D+00 0.500D+00 Coeff: -0.202D-01 0.228D+00 0.292D+00 0.500D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=4.51D-04 DE=-3.85D-05 OVMax= 5.29D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96228837243 Delta-E= -0.000052749385 Rises=F Damp=F DIIS: error= 6.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96228837243 IErMin= 1 ErrMin= 6.88D-05 ErrMax= 6.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=4.51D-04 DE=-5.27D-05 OVMax= 3.24D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.96229352823 Delta-E= -0.000005155793 Rises=F Damp=F DIIS: error= 4.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96229352823 IErMin= 2 ErrMin= 4.29D-05 ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D+00 0.710D+00 Coeff: 0.290D+00 0.710D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=3.78D-04 DE=-5.16D-06 OVMax= 4.55D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.24D-06 CP: 1.00D+00 9.95D-01 E= -2856.96229271261 Delta-E= 0.000000815613 Rises=F Damp=F DIIS: error= 5.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96229352823 IErMin= 2 ErrMin= 4.29D-05 ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-02 0.546D+00 0.450D+00 Coeff: 0.391D-02 0.546D+00 0.450D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.49D-04 DE= 8.16D-07 OVMax= 2.92D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.88D-07 CP: 1.00D+00 1.01D+00 4.66D-01 E= -2856.96229528907 Delta-E= -0.000002576462 Rises=F Damp=F DIIS: error= 7.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96229528907 IErMin= 4 ErrMin= 7.07D-06 ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.330D+00 0.289D+00 0.386D+00 Coeff: -0.587D-02 0.330D+00 0.289D+00 0.386D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=3.01D-05 DE=-2.58D-06 OVMax= 3.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.01D+00 4.74D-01 4.58D-01 E= -2856.96229537085 Delta-E= -0.000000081771 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96229537085 IErMin= 5 ErrMin= 4.76D-07 ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-10 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.127D+00 0.111D+00 0.168D+00 0.597D+00 Coeff: -0.260D-02 0.127D+00 0.111D+00 0.168D+00 0.597D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=3.11D-06 DE=-8.18D-08 OVMax= 3.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.01D+00 4.73D-01 4.66D-01 8.62D-01 E= -2856.96229537134 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96229537134 IErMin= 6 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 8.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-03 0.183D-01 0.162D-01 0.320D-01 0.320D+00 0.614D+00 Coeff: -0.490D-03 0.183D-01 0.162D-01 0.320D-01 0.320D+00 0.614D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=2.15D-06 DE=-4.95D-10 OVMax= 2.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.01D+00 4.73D-01 4.68D-01 9.07D-01 CP: 7.78D-01 E= -2856.96229537127 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96229537134 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-04-0.281D-02-0.236D-02 0.106D-02 0.136D+00 0.396D+00 Coeff-Com: 0.472D+00 Coeff: -0.256D-04-0.281D-02-0.236D-02 0.106D-02 0.136D+00 0.396D+00 Coeff: 0.472D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.72D-09 MaxDP=8.34D-07 DE= 7.46D-11 OVMax= 1.14D-06 SCF Done: E(RB3LYP) = -2856.96229537 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0086 KE= 2.832505961726D+03 PE=-2.228965135597D+04 EE= 8.800987274477D+03 Leave Link 502 at Thu Mar 27 11:45:20 2014, MaxMem= 1048576000 cpu: 1404.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:45:20 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:45:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:46:15 2014, MaxMem= 1048576000 cpu: 440.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.75137188D+00 4.22526813D-01 6.46587985D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041491 0.000232840 -0.000455950 2 6 -0.000223395 0.000278634 -0.000238943 3 6 0.000040115 -0.000257935 -0.000044951 4 6 0.000195923 0.000504236 0.000068104 5 6 0.000067680 -0.000177645 0.000380324 6 1 -0.000001522 0.000051689 0.000249328 7 1 -0.000299559 0.000133514 -0.000184002 8 1 0.000102662 0.000147421 -0.000113776 9 1 -0.000101714 -0.000084402 0.000213786 10 8 0.000556919 -0.000531432 0.000105411 11 8 0.000315049 0.000500491 0.000031584 12 8 0.000042456 -0.000017009 -0.000213711 13 1 0.000023362 0.000049393 0.000120682 14 8 0.000023883 -0.000504665 -0.000141016 15 1 -0.000090418 0.000075320 0.000067430 16 6 -0.000511653 0.000550686 -0.000032860 17 8 0.000634565 -0.000699060 0.000210878 18 8 -0.000062740 0.000064912 -0.000410834 19 6 -0.000402898 -0.000141145 0.000225662 20 1 0.000116896 -0.000026024 0.000049190 21 1 0.000120422 0.000314724 0.000001623 22 1 -0.000102557 -0.000046494 0.000072069 23 6 0.000206544 0.000718890 -0.001188650 24 6 0.001392849 0.000278049 -0.000175833 25 6 -0.001996229 -0.000641400 -0.000305922 26 6 0.000073417 0.000092152 0.001207185 27 6 -0.000137265 -0.000102547 0.000007246 28 1 0.000000234 -0.000409592 0.000108963 29 1 0.000134994 0.000089278 -0.000101075 30 1 0.000397164 -0.000295216 0.000127491 31 1 -0.000061859 -0.000239652 0.000154089 32 1 0.000290613 -0.000113081 -0.000317531 33 8 -0.000392323 -0.000662722 0.000819315 34 8 -0.000001341 -0.000036685 0.000121174 35 8 0.000821048 0.000821649 -0.000134103 36 1 0.000138732 0.000462933 -0.000034254 37 8 -0.000571385 0.000289186 -0.000588863 38 1 0.000222229 -0.000081643 0.000173009 39 6 -0.001175571 -0.000612944 -0.000557944 40 8 0.000262335 0.000582839 0.000123721 41 8 0.000548214 0.000115028 0.000392637 42 6 0.000552899 -0.000186000 -0.000241858 43 6 -0.000685147 -0.000278636 0.000035726 44 6 0.000673267 0.000098268 0.000200390 45 6 0.000232162 0.000781266 -0.000713780 46 6 -0.001186287 0.000342302 0.000869625 47 1 -0.000186629 -0.000121455 0.000195088 48 1 -0.000284720 -0.000089759 -0.000105776 49 1 0.000132573 -0.000434256 0.000078665 50 1 0.000279691 -0.000035175 0.000043285 51 1 0.000116063 -0.000215399 -0.000388019 52 8 0.000337310 0.000521330 0.000146631 53 8 0.000299505 -0.000217406 0.000238237 54 8 -0.000210237 0.000117534 -0.000436055 55 1 -0.000002396 0.000123753 0.000183184 56 8 -0.000606218 -0.001051597 0.000226866 57 1 0.000088369 0.000084780 0.000020062 58 6 -0.000643936 -0.000320827 -0.000113477 59 8 0.000033692 -0.000034752 0.000013093 60 8 0.000675388 0.000206641 0.000427891 61 6 0.000029442 -0.000000967 -0.000055083 62 1 -0.000137440 0.000010598 -0.000135146 63 1 -0.000060712 0.000021323 0.000125584 64 1 0.000123966 -0.000037293 -0.000029638 65 6 0.000193256 -0.000217096 0.000269936 66 6 0.000096301 0.000508074 0.000038904 67 6 0.000264918 -0.000104809 -0.000284305 68 6 0.000420297 0.000101167 -0.000224693 69 6 0.000109269 0.000051816 0.000414023 70 1 -0.000272606 -0.000100449 -0.000170837 71 1 0.000016805 0.000107707 0.000097583 72 1 -0.000205109 -0.000116658 -0.000228764 73 1 -0.000030873 -0.000162563 -0.000258828 74 1 0.000149796 -0.000189725 0.000277861 75 8 -0.000219908 -0.000041115 -0.000212837 76 8 -0.000081905 -0.000021422 -0.000066396 77 1 0.000047804 -0.000007385 0.000013516 78 8 -0.000410838 0.000182634 0.000627573 79 1 0.000139129 -0.000129336 -0.000412005 80 8 -0.000602475 0.000467753 0.000187576 81 1 0.000085062 -0.000222942 -0.000073899 82 6 0.000709938 0.000689378 -0.000399379 83 8 -0.000365353 -0.000097298 0.000260788 84 8 -0.000125195 -0.000506791 -0.000061639 85 1 -0.000029852 -0.000171507 -0.000140875 86 6 0.000027156 0.000019646 -0.000069508 87 1 -0.000073393 -0.000112569 -0.000046352 88 1 0.000114330 -0.000024014 0.000013127 89 1 -0.000081543 0.000140654 0.000073252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996229 RMS 0.000368690 Leave Link 716 at Thu Mar 27 11:46:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483128 RMS 0.000233850 Search for a local minimum. Step number 20 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23385D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -7.88D-05 DEPred=-8.11D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.5129D+00 3.9595D-01 Trust test= 9.72D-01 RLast= 1.32D-01 DXMaxT set to 9.00D-01 ITU= 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00082 0.00276 0.00338 0.00357 0.00451 Eigenvalues --- 0.00489 0.00532 0.00555 0.00667 0.00699 Eigenvalues --- 0.00745 0.00912 0.00991 0.01007 0.01082 Eigenvalues --- 0.01186 0.01272 0.01278 0.01321 0.01342 Eigenvalues --- 0.01362 0.01402 0.01428 0.01459 0.01480 Eigenvalues --- 0.01520 0.01532 0.01545 0.01552 0.01611 Eigenvalues --- 0.01640 0.01655 0.01747 0.01869 0.01983 Eigenvalues --- 0.02187 0.02214 0.02244 0.02318 0.02540 Eigenvalues --- 0.02901 0.03014 0.03113 0.03213 0.03488 Eigenvalues --- 0.03675 0.03743 0.03821 0.04013 0.04224 Eigenvalues --- 0.04324 0.04455 0.04495 0.04578 0.04626 Eigenvalues --- 0.04746 0.04811 0.04848 0.04863 0.04960 Eigenvalues --- 0.05021 0.05050 0.05145 0.05162 0.05226 Eigenvalues --- 0.05239 0.05414 0.05470 0.05553 0.05711 Eigenvalues --- 0.05838 0.05952 0.06005 0.06111 0.06339 Eigenvalues --- 0.06420 0.06472 0.06731 0.06774 0.06826 Eigenvalues --- 0.06875 0.07010 0.07091 0.07140 0.07305 Eigenvalues --- 0.07381 0.07506 0.07657 0.07788 0.07789 Eigenvalues --- 0.07970 0.08429 0.08755 0.09302 0.09349 Eigenvalues --- 0.09540 0.09574 0.10081 0.10232 0.10257 Eigenvalues --- 0.10573 0.10694 0.10701 0.10715 0.11153 Eigenvalues --- 0.11428 0.11983 0.12781 0.13218 0.13549 Eigenvalues --- 0.14454 0.15672 0.15734 0.15801 0.15886 Eigenvalues --- 0.15944 0.15969 0.15987 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16013 0.16022 0.16051 0.16079 Eigenvalues --- 0.16089 0.16262 0.16326 0.16749 0.17199 Eigenvalues --- 0.17570 0.17715 0.18052 0.18202 0.18872 Eigenvalues --- 0.19081 0.19214 0.19445 0.19660 0.20239 Eigenvalues --- 0.20357 0.20489 0.21546 0.21617 0.21894 Eigenvalues --- 0.22630 0.23013 0.23752 0.24272 0.24828 Eigenvalues --- 0.24962 0.24988 0.24991 0.24996 0.25037 Eigenvalues --- 0.25128 0.25193 0.25627 0.25785 0.26151 Eigenvalues --- 0.26307 0.26710 0.26815 0.27038 0.27137 Eigenvalues --- 0.27431 0.27510 0.27665 0.27946 0.28113 Eigenvalues --- 0.28118 0.28368 0.28567 0.29920 0.30351 Eigenvalues --- 0.30422 0.30450 0.30481 0.30529 0.30591 Eigenvalues --- 0.30668 0.30729 0.30775 0.30783 0.30828 Eigenvalues --- 0.30921 0.30936 0.31031 0.31060 0.31080 Eigenvalues --- 0.31114 0.31194 0.31531 0.31655 0.31764 Eigenvalues --- 0.31790 0.31812 0.31852 0.31897 0.31942 Eigenvalues --- 0.31956 0.32007 0.32349 0.32445 0.33168 Eigenvalues --- 0.33502 0.34074 0.36898 0.38169 0.38719 Eigenvalues --- 0.39336 0.40111 0.40672 0.40724 0.40801 Eigenvalues --- 0.41000 0.41376 0.41603 0.41607 0.41880 Eigenvalues --- 0.42146 0.42575 0.42751 0.43042 0.43261 Eigenvalues --- 0.43411 0.43552 0.43815 0.44253 0.44683 Eigenvalues --- 0.44954 0.45574 0.46192 0.47283 0.51545 Eigenvalues --- 0.52310 0.52513 0.53257 0.53296 0.53398 Eigenvalues --- 0.53441 0.53487 0.53783 0.53839 0.53889 Eigenvalues --- 0.54065 0.54258 0.54389 0.56330 0.58982 Eigenvalues --- 0.64030 0.68314 0.88096 0.89134 0.90222 Eigenvalues --- 0.90723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.82629383D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.45D-04 SmlDif= 1.00D-05 RMS Error= 0.5884726912D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.05500 0.16715 -0.11296 -0.09371 -0.01547 Iteration 1 RMS(Cart)= 0.04516765 RMS(Int)= 0.00033029 Iteration 2 RMS(Cart)= 0.00083637 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001015 ITry= 1 IFail=0 DXMaxC= 2.61D-01 DCOld= 1.00D+10 DXMaxT= 9.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53489 -0.00011 0.00019 0.00034 0.00053 2.53542 R2 2.60409 0.00011 -0.00028 -0.00040 -0.00067 2.60342 R3 2.84861 -0.00018 0.00018 -0.00029 -0.00010 2.84851 R4 2.89849 0.00001 -0.00001 0.00004 0.00002 2.89852 R5 2.06009 0.00025 0.00004 0.00143 0.00147 2.06156 R6 2.69266 0.00051 0.00014 0.00191 0.00205 2.69470 R7 2.68269 0.00000 -0.00030 -0.00086 -0.00116 2.68154 R8 2.91226 0.00012 -0.00010 0.00027 0.00017 2.91243 R9 2.07259 0.00017 -0.00007 0.00076 0.00069 2.07327 R10 2.66350 -0.00006 -0.00008 -0.00042 -0.00050 2.66301 R11 2.84600 0.00003 -0.00003 0.00014 0.00011 2.84611 R12 2.07508 0.00035 -0.00007 0.00139 0.00132 2.07639 R13 2.68726 -0.00042 0.00013 -0.00090 -0.00077 2.68649 R14 2.04852 0.00018 -0.00006 0.00064 0.00058 2.04910 R15 2.71711 0.00055 -0.00009 0.00106 0.00097 2.71808 R16 1.83765 -0.00010 -0.00002 -0.00027 -0.00029 1.83736 R17 1.83568 -0.00004 0.00001 -0.00012 -0.00010 1.83557 R18 2.54854 0.00090 -0.00047 0.00112 0.00065 2.54919 R19 2.28581 0.00037 0.00003 0.00095 0.00098 2.28679 R20 2.71412 0.00035 -0.00022 0.00042 0.00020 2.71432 R21 2.06288 0.00012 0.00000 0.00071 0.00071 2.06359 R22 2.06460 0.00031 -0.00013 0.00092 0.00079 2.06539 R23 2.06206 0.00013 0.00003 0.00074 0.00077 2.06283 R24 2.88720 -0.00009 -0.00003 -0.00051 -0.00054 2.88666 R25 2.07401 0.00036 -0.00015 0.00122 0.00107 2.07509 R26 2.70557 -0.00079 0.00038 -0.00045 -0.00007 2.70550 R27 2.89569 -0.00023 -0.00001 0.00008 0.00008 2.89577 R28 2.91295 -0.00091 0.00069 -0.00119 -0.00050 2.91245 R29 2.06722 0.00024 -0.00006 0.00121 0.00115 2.06837 R30 2.66668 -0.00030 0.00012 0.00105 0.00118 2.66786 R31 2.70321 0.00043 -0.00034 -0.00021 -0.00055 2.70266 R32 2.92279 0.00040 -0.00055 -0.00022 -0.00078 2.92202 R33 2.07336 0.00008 0.00002 0.00107 0.00109 2.07445 R34 2.68757 -0.00148 0.00089 -0.00099 -0.00010 2.68747 R35 2.97784 -0.00023 0.00025 -0.00084 -0.00060 2.97724 R36 2.07248 0.00039 -0.00013 0.00146 0.00132 2.07381 R37 2.66460 0.00020 -0.00036 -0.00062 -0.00098 2.66362 R38 2.06241 0.00020 -0.00007 0.00095 0.00088 2.06329 R39 2.71033 0.00072 -0.00003 0.00168 0.00164 2.71197 R40 1.85236 -0.00020 0.00012 0.00067 0.00079 1.85315 R41 1.83880 0.00012 -0.00012 -0.00040 -0.00052 1.83828 R42 2.52004 0.00014 0.00037 0.00150 0.00187 2.52191 R43 2.28851 0.00060 -0.00025 0.00054 0.00030 2.28881 R44 1.85950 0.00010 -0.00007 -0.00020 -0.00028 1.85923 R45 2.90014 -0.00043 0.00029 -0.00059 -0.00030 2.89985 R46 2.07469 0.00028 -0.00011 0.00099 0.00087 2.07556 R47 2.69493 0.00019 0.00003 0.00042 0.00044 2.69538 R48 2.87444 -0.00010 -0.00012 -0.00093 -0.00105 2.87339 R49 2.93754 -0.00017 0.00062 0.00202 0.00263 2.94018 R50 2.06347 0.00039 -0.00021 0.00122 0.00101 2.06448 R51 2.68912 0.00041 -0.00022 0.00040 0.00018 2.68930 R52 2.66059 -0.00016 -0.00009 0.00002 -0.00007 2.66052 R53 2.90884 -0.00014 0.00001 -0.00055 -0.00054 2.90830 R54 2.07486 0.00022 -0.00003 0.00098 0.00095 2.07581 R55 2.67703 -0.00020 -0.00011 -0.00080 -0.00091 2.67612 R56 2.97262 0.00061 -0.00030 -0.00064 -0.00093 2.97169 R57 2.06389 0.00039 -0.00019 0.00151 0.00133 2.06522 R58 2.69853 -0.00008 0.00023 0.00019 0.00042 2.69895 R59 2.05552 0.00018 -0.00015 0.00061 0.00046 2.05598 R60 2.70859 0.00025 -0.00017 -0.00027 -0.00043 2.70816 R61 1.84308 0.00000 0.00021 0.00040 0.00061 1.84370 R62 1.84479 0.00009 -0.00012 0.00041 0.00029 1.84508 R63 2.52329 0.00003 0.00026 0.00077 0.00103 2.52433 R64 2.29760 0.00081 -0.00015 0.00084 0.00069 2.29829 R65 2.72972 -0.00003 -0.00001 -0.00013 -0.00014 2.72957 R66 2.05825 0.00016 0.00000 0.00084 0.00084 2.05909 R67 2.06404 0.00013 -0.00001 0.00067 0.00067 2.06471 R68 2.06342 0.00013 -0.00002 0.00063 0.00060 2.06402 R69 2.94290 -0.00013 0.00060 0.00173 0.00233 2.94523 R70 2.07065 0.00033 -0.00017 0.00107 0.00090 2.07155 R71 2.66507 0.00011 -0.00046 -0.00093 -0.00139 2.66368 R72 2.91238 -0.00021 0.00019 -0.00064 -0.00046 2.91193 R73 2.94523 -0.00002 -0.00011 -0.00012 -0.00023 2.94500 R74 2.06874 0.00036 -0.00018 0.00114 0.00097 2.06971 R75 2.71382 0.00029 0.00056 0.00205 0.00262 2.71644 R76 2.60861 -0.00003 -0.00101 -0.00195 -0.00296 2.60565 R77 2.90380 0.00020 -0.00019 -0.00001 -0.00020 2.90360 R78 2.07360 0.00006 -0.00020 0.00020 0.00000 2.07360 R79 2.70468 0.00007 0.00092 0.00185 0.00277 2.70745 R80 2.90558 0.00049 -0.00031 0.00016 -0.00015 2.90543 R81 2.06973 0.00027 -0.00010 0.00100 0.00090 2.07064 R82 2.67245 -0.00044 0.00048 -0.00005 0.00044 2.67288 R83 2.06950 0.00030 -0.00011 0.00108 0.00096 2.07047 R84 1.84536 -0.00003 0.00028 0.00044 0.00072 1.84609 R85 1.83180 -0.00023 -0.00016 -0.00073 -0.00089 1.83092 R86 1.84399 0.00004 -0.00002 0.00001 -0.00001 1.84398 R87 2.52211 0.00029 -0.00037 -0.00002 -0.00039 2.52172 R88 2.30048 0.00043 0.00018 0.00138 0.00156 2.30204 R89 2.72409 -0.00004 0.00016 0.00040 0.00055 2.72465 R90 2.06356 0.00014 -0.00004 0.00059 0.00055 2.06411 R91 2.06597 0.00012 -0.00005 0.00051 0.00046 2.06644 R92 2.05821 0.00016 -0.00004 0.00072 0.00068 2.05889 A1 2.16357 0.00014 -0.00006 0.00033 0.00027 2.16384 A2 2.10310 0.00024 -0.00047 -0.00002 -0.00049 2.10261 A3 2.01621 -0.00038 0.00053 -0.00023 0.00029 2.01650 A4 1.94972 0.00000 -0.00001 0.00008 0.00007 1.94980 A5 1.97348 -0.00004 -0.00026 -0.00061 -0.00087 1.97261 A6 1.84520 0.00011 0.00016 0.00067 0.00084 1.84604 A7 1.83917 0.00003 0.00001 -0.00017 -0.00016 1.83901 A8 1.92463 -0.00007 0.00009 0.00038 0.00046 1.92509 A9 1.93333 -0.00002 0.00001 -0.00035 -0.00034 1.93299 A10 1.92526 0.00007 -0.00040 -0.00071 -0.00112 1.92414 A11 1.87707 -0.00007 0.00005 0.00004 0.00009 1.87715 A12 1.92579 0.00008 0.00017 0.00084 0.00101 1.92680 A13 1.89151 0.00009 -0.00025 0.00065 0.00040 1.89190 A14 1.98538 -0.00014 0.00038 0.00027 0.00065 1.98603 A15 1.85412 -0.00004 0.00005 -0.00110 -0.00105 1.85307 A16 1.91940 -0.00007 -0.00025 -0.00100 -0.00125 1.91815 A17 1.89006 0.00001 0.00013 0.00056 0.00070 1.89076 A18 1.96247 0.00014 -0.00009 0.00059 0.00050 1.96297 A19 1.91509 0.00008 0.00000 0.00049 0.00049 1.91558 A20 1.95654 -0.00009 0.00017 -0.00014 0.00003 1.95657 A21 1.81635 -0.00006 0.00006 -0.00041 -0.00035 1.81600 A22 2.14572 0.00008 -0.00005 0.00028 0.00023 2.14595 A23 2.06575 0.00006 -0.00035 -0.00030 -0.00064 2.06511 A24 2.07167 -0.00014 0.00040 0.00003 0.00043 2.07211 A25 2.03520 -0.00021 -0.00004 -0.00111 -0.00114 2.03406 A26 2.05013 -0.00034 -0.00038 -0.00173 -0.00211 2.04803 A27 1.86517 0.00013 0.00023 0.00162 0.00184 1.86701 A28 1.87834 0.00008 -0.00004 0.00070 0.00067 1.87900 A29 2.09766 -0.00035 0.00005 -0.00049 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0.00331 0.00599 -0.44293 D139 -2.50729 -0.00031 0.00340 0.00266 0.00607 -2.50122 D140 1.64715 -0.00012 0.00266 0.00269 0.00536 1.65251 D141 -2.56855 -0.00010 0.00335 0.00422 0.00758 -2.56097 D142 1.65627 -0.00015 0.00408 0.00357 0.00766 1.66393 D143 -0.47247 0.00003 0.00334 0.00360 0.00694 -0.46553 D144 -0.60975 0.00021 -0.00444 -0.00324 -0.00767 -0.61742 D145 -2.72027 0.00011 -0.00495 -0.00358 -0.00852 -2.72879 D146 1.49242 -0.00047 -0.00475 -0.00443 -0.00918 1.48324 D147 -2.35215 0.00009 0.00166 0.00200 0.00364 -2.34851 D148 -0.22751 -0.00010 0.00236 0.00250 0.00486 -0.22265 D149 1.77979 0.00044 0.00214 0.00246 0.00462 1.78440 D150 0.81488 0.00013 0.00121 -0.00334 -0.00214 0.81273 D151 2.90441 0.00000 0.00111 -0.00493 -0.00383 2.90058 D152 -1.35465 -0.00058 0.00172 -0.00714 -0.00542 -1.36007 D153 2.87845 0.00020 0.00089 -0.00305 -0.00217 2.87627 D154 -1.31520 0.00007 0.00079 -0.00465 -0.00386 -1.31906 D155 0.70892 -0.00051 0.00140 -0.00685 -0.00545 0.70347 D156 -1.33483 0.00036 0.00098 -0.00281 -0.00184 -1.33667 D157 0.75471 0.00023 0.00088 -0.00441 -0.00352 0.75118 D158 2.77884 -0.00035 0.00149 -0.00661 -0.00512 2.77372 D159 1.06625 -0.00027 0.00285 0.00457 0.00743 1.07369 D160 -3.06069 0.00000 0.00251 0.00455 0.00705 -3.05364 D161 -1.03180 0.00004 0.00211 0.00488 0.00699 -1.02481 D162 -2.18890 0.00018 -0.00264 0.00193 -0.00071 -2.18962 D163 -0.15290 0.00009 -0.00272 0.00303 0.00031 -0.15259 D164 1.95079 0.00011 -0.00397 0.00294 -0.00103 1.94975 D165 2.03467 0.00015 -0.00284 0.00269 -0.00014 2.03453 D166 -2.21251 0.00006 -0.00291 0.00379 0.00088 -2.21163 D167 -0.10882 0.00008 -0.00417 0.00371 -0.00046 -0.10929 D168 -0.01797 0.00000 -0.00300 0.00326 0.00026 -0.01770 D169 2.01804 -0.00010 -0.00307 0.00436 0.00129 2.01933 D170 -2.16146 -0.00008 -0.00432 0.00427 -0.00006 -2.16152 D171 1.79987 0.00007 0.00412 0.00858 0.01269 1.81255 D172 -0.39985 0.00019 0.00446 0.00694 0.01141 -0.38844 D173 -2.47191 -0.00013 0.00466 0.00743 0.01209 -2.45982 D174 2.77397 -0.00033 -0.00035 -0.00952 -0.00987 2.76410 D175 -1.40468 -0.00044 -0.00033 -0.00969 -0.01002 -1.41470 D176 0.69693 -0.00012 -0.00040 -0.00972 -0.01012 0.68681 D177 3.13012 0.00011 0.00133 -0.00108 0.00025 3.13037 D178 0.03875 -0.00004 -0.00069 0.00642 0.00572 0.04447 D179 3.12802 0.00000 -0.00108 -0.00332 -0.00440 3.12362 D180 -1.06229 -0.00004 -0.00099 -0.00361 -0.00460 -1.06689 D181 1.04409 0.00001 -0.00106 -0.00322 -0.00428 1.03981 D182 -2.48307 0.00026 0.00248 0.00293 0.00541 -2.47767 D183 1.67905 -0.00022 0.00297 0.00213 0.00509 1.68414 D184 -0.41631 -0.00002 0.00253 0.00328 0.00581 -0.41050 D185 1.77761 0.00029 0.00178 0.00186 0.00365 1.78126 D186 -0.34345 -0.00019 0.00227 0.00106 0.00333 -0.34012 D187 -2.43881 0.00001 0.00183 0.00221 0.00405 -2.43476 D188 -0.47407 0.00021 0.00212 0.00126 0.00337 -0.47070 D189 -2.59513 -0.00027 0.00260 0.00046 0.00306 -2.59207 D190 1.59269 -0.00007 0.00217 0.00161 0.00378 1.59647 D191 -0.76075 0.00005 -0.00158 -0.00159 -0.00317 -0.76392 D192 -2.80880 0.00005 -0.00202 -0.00231 -0.00432 -2.81313 D193 1.46256 0.00006 -0.00276 -0.00244 -0.00520 1.45735 D194 2.29134 0.00026 -0.00617 0.00171 -0.00446 2.28688 D195 -0.86213 -0.00010 -0.00572 -0.00823 -0.01396 -0.87609 D196 -1.95985 0.00022 -0.00653 0.00092 -0.00561 -1.96546 D197 1.16986 -0.00014 -0.00609 -0.00902 -0.01510 1.15476 D198 0.04834 0.00018 -0.00556 0.00220 -0.00336 0.04498 D199 -3.10513 -0.00018 -0.00512 -0.00774 -0.01286 -3.11798 D200 1.66616 -0.00003 -0.00119 -0.00504 -0.00622 1.65994 D201 -0.43611 -0.00007 -0.00153 -0.00667 -0.00820 -0.44431 D202 -2.54528 -0.00001 -0.00085 -0.00538 -0.00623 -2.55151 D203 -0.43992 -0.00005 0.00021 -0.00256 -0.00234 -0.44226 D204 -2.54220 -0.00009 -0.00013 -0.00419 -0.00431 -2.54651 D205 1.63182 -0.00003 0.00055 -0.00290 -0.00235 1.62947 D206 -2.52927 0.00005 -0.00039 -0.00229 -0.00268 -2.53195 D207 1.65164 0.00001 -0.00074 -0.00392 -0.00466 1.64699 D208 -0.45753 0.00006 -0.00006 -0.00263 -0.00269 -0.46022 D209 1.19378 0.00008 0.00028 0.00280 0.00309 1.19687 D210 -0.93209 0.00000 0.00157 0.00462 0.00619 -0.92591 D211 -2.97077 -0.00003 0.00036 0.00190 0.00226 -2.96851 D212 0.77837 -0.00018 -0.01595 -0.03399 -0.04994 0.72843 D213 2.90355 0.00001 -0.01617 -0.03284 -0.04901 2.85453 D214 -1.32123 0.00011 -0.01618 -0.03252 -0.04870 -1.36993 D215 -0.59570 0.00005 0.00046 0.00202 0.00248 -0.59322 D216 1.44833 -0.00007 0.00105 0.00236 0.00341 1.45174 D217 -2.80680 -0.00023 0.00094 0.00146 0.00240 -2.80440 D218 1.50342 0.00016 0.00065 0.00377 0.00442 1.50784 D219 -2.73574 0.00004 0.00124 0.00411 0.00535 -2.73038 D220 -0.70769 -0.00013 0.00113 0.00321 0.00434 -0.70334 D221 -2.69846 0.00026 0.00066 0.00487 0.00553 -2.69294 D222 -0.65443 0.00014 0.00125 0.00521 0.00646 -0.64797 D223 1.37362 -0.00003 0.00113 0.00431 0.00545 1.37906 D224 1.55304 0.00020 0.02189 0.05734 0.07924 1.63228 D225 -2.61061 0.00022 0.02212 0.05625 0.07837 -2.53225 D226 -0.54151 0.00026 0.02245 0.05799 0.08044 -0.46107 D227 -1.07986 0.00030 -0.00122 -0.00102 -0.00224 -1.08210 D228 1.00765 0.00010 -0.00169 -0.00096 -0.00265 1.00500 D229 3.10720 -0.00004 -0.00121 -0.00162 -0.00282 3.10438 D230 -3.11377 0.00021 -0.00151 -0.00205 -0.00356 -3.11733 D231 -1.02626 0.00001 -0.00198 -0.00199 -0.00397 -1.03023 D232 1.07328 -0.00013 -0.00149 -0.00265 -0.00414 1.06914 D233 1.14033 0.00030 -0.00164 -0.00097 -0.00261 1.13772 D234 -3.05535 0.00010 -0.00211 -0.00091 -0.00302 -3.05837 D235 -0.95580 -0.00003 -0.00162 -0.00157 -0.00319 -0.95899 D236 0.94281 0.00018 -0.00015 0.01268 0.01253 0.95534 D237 -1.25930 0.00005 -0.00019 0.01152 0.01134 -1.24797 D238 2.97781 0.00018 -0.00044 0.01252 0.01207 2.98988 D239 3.12645 -0.00021 0.00150 -0.00422 -0.00272 3.12373 D240 -0.00309 0.00016 0.00105 0.00586 0.00691 0.00382 D241 -0.97823 -0.00002 -0.00215 -0.00429 -0.00644 -0.98467 D242 1.13128 0.00002 -0.00209 -0.00364 -0.00572 1.12556 D243 -3.06988 0.00001 -0.00207 -0.00371 -0.00578 -3.07566 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.260686 0.001800 NO RMS Displacement 0.044958 0.001200 NO Predicted change in Energy=-8.438371D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:46:16 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.331852 -0.235775 -0.342368 2 6 0 5.485096 0.216259 1.097185 3 6 0 5.802442 1.711046 0.964752 4 6 0 6.276465 2.030848 -0.466436 5 6 0 7.214844 0.955725 -0.947970 6 1 0 6.620616 1.938416 1.659434 7 1 0 5.394868 2.074705 -1.120791 8 1 0 7.820532 1.147907 -1.826601 9 1 0 5.229336 -0.052736 2.123027 10 8 0 6.586458 -0.620525 0.750484 11 8 0 4.382390 -0.021635 0.236355 12 8 0 4.703201 2.485715 1.385947 13 1 0 3.932896 2.187954 0.872804 14 8 0 6.849461 3.327600 -0.572000 15 1 0 7.684397 3.322106 -0.075653 16 6 0 8.300273 -1.266472 -0.863877 17 8 0 8.732319 -2.258993 -0.058911 18 8 0 8.669565 -1.233529 -2.015798 19 6 0 8.734236 -2.192190 1.375891 20 1 0 9.554543 -2.841366 1.689161 21 1 0 8.916542 -1.175988 1.734568 22 1 0 7.790762 -2.558725 1.784680 23 6 0 2.285872 -0.884160 1.060182 24 6 0 1.271198 -0.522297 -1.115967 25 6 0 1.911666 -1.897779 -1.386430 26 6 0 3.399366 -1.910462 -0.965099 27 6 0 3.636328 -1.234681 0.438230 28 1 0 1.728002 -1.815154 1.227005 29 1 0 1.893268 -2.063636 -2.471425 30 1 0 3.670519 -2.970698 -0.883313 31 1 0 4.197103 -1.901393 1.096375 32 1 0 1.657780 0.195042 -1.846710 33 8 0 1.571949 -0.020612 0.168929 34 8 0 -0.142652 -0.489788 -1.329049 35 8 0 1.243790 -2.951771 -0.704114 36 1 0 0.437819 -3.165639 -1.220192 37 8 0 4.159623 -1.299321 -1.982585 38 1 0 4.657194 -0.573043 -1.568780 39 6 0 2.385512 -0.161166 2.407594 40 8 0 1.507834 0.822694 2.614210 41 8 0 3.184722 -0.511295 3.247619 42 6 0 -2.106415 0.185936 -0.163577 43 6 0 -3.831851 -0.982931 -1.273946 44 6 0 -3.236509 -2.226959 -0.553730 45 6 0 -1.699594 -2.269988 -0.621455 46 6 0 -1.022361 -0.894936 -0.270029 47 1 0 -2.710046 -0.012324 0.732342 48 1 0 -3.609181 -3.121846 -1.070391 49 1 0 -1.383876 -3.019390 0.108666 50 1 0 -0.483133 -0.958252 0.672795 51 1 0 -4.066026 -1.205865 -2.317482 52 8 0 -2.918838 0.107093 -1.333269 53 8 0 -4.992646 -0.592923 -0.579260 54 8 0 -3.581036 -2.260152 0.819460 55 1 0 -4.554457 -2.315039 0.855750 56 8 0 -1.270962 -2.724011 -1.905963 57 1 0 -0.966200 -1.926538 -2.379740 58 6 0 -1.501144 1.569400 0.014443 59 8 0 -2.031296 2.494926 -0.789762 60 8 0 -0.656763 1.804583 0.857566 61 6 0 -1.493989 3.827576 -0.642402 62 1 0 -2.022701 4.432731 -1.378288 63 1 0 -1.669732 4.198242 0.370262 64 1 0 -0.420444 3.824830 -0.843571 65 6 0 -7.403791 -0.424880 -0.416794 66 6 0 -6.868192 1.726792 0.462046 67 6 0 -6.041286 2.185915 -0.776552 68 6 0 -6.096293 1.148689 -1.908820 69 6 0 -6.161729 -0.281059 -1.347212 70 1 0 -8.216929 -0.861271 -1.008454 71 1 0 -4.997297 2.331987 -0.471883 72 1 0 -7.024653 1.332278 -2.461154 73 1 0 -6.238227 -0.991907 -2.177439 74 1 0 -6.229246 1.228325 1.198819 75 8 0 -7.895614 0.815678 0.037054 76 8 0 -7.466851 2.800855 1.085924 77 1 0 -7.799813 3.359457 0.356919 78 8 0 -6.580040 3.407642 -1.295992 79 1 0 -6.095023 4.144038 -0.894487 80 8 0 -5.047242 1.301450 -2.845177 81 1 0 -4.201424 1.282211 -2.358976 82 6 0 -7.122180 -1.436822 0.710645 83 8 0 -7.449171 -0.969704 1.917127 84 8 0 -6.671321 -2.549831 0.505901 85 1 0 0.951212 0.991069 1.820608 86 6 0 -7.234397 -1.872130 3.020914 87 1 0 -7.773354 -2.807906 2.856836 88 1 0 -6.167884 -2.084358 3.136130 89 1 0 -7.617324 -1.349832 3.897056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1334926 0.0229646 0.0219605 Leave Link 202 at Thu Mar 27 11:46:16 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7797.6761891488 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:46:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.07D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 732 732 732 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:46:18 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:46:19 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.002991 0.002695 0.000982 Rot= 1.000000 0.000250 -0.000003 -0.000186 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86173167164 Leave Link 401 at Thu Mar 27 11:46:24 2014, MaxMem= 1048576000 cpu: 43.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95660272037 DIIS: error= 1.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95660272037 IErMin= 1 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.346 Goal= None Shift= 0.000 GapD= 1.346 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.16D-04 MaxDP=1.11D-02 OVMax= 9.55D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 E= -2856.96222871392 Delta-E= -0.005625993548 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96222871392 IErMin= 2 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-05 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.581D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.580D-01 0.106D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=1.28D-03 DE=-5.63D-03 OVMax= 1.94D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.10D-05 CP: 1.00D+00 1.08D+00 E= -2856.96224021429 Delta-E= -0.000011500375 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96224021429 IErMin= 3 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-05 BMatP= 5.82D-05 IDIUse=3 WtCom= 4.47D-01 WtEn= 5.53D-01 Coeff-Com: -0.478D-01 0.635D+00 0.413D+00 Coeff-En: 0.000D+00 0.444D+00 0.556D+00 Coeff: -0.214D-01 0.529D+00 0.492D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.06D-03 DE=-1.15D-05 OVMax= 1.53D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.45D-06 CP: 1.00D+00 1.09D+00 4.05D-01 E= -2856.96229797086 Delta-E= -0.000057756568 Rises=F Damp=F DIIS: error= 8.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96229797086 IErMin= 4 ErrMin= 8.75D-05 ErrMax= 8.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 5.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.207D+00 0.317D+00 0.494D+00 Coeff: -0.183D-01 0.207D+00 0.317D+00 0.494D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=5.03D-04 DE=-5.78D-05 OVMax= 7.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96235254420 Delta-E= -0.000054573344 Rises=F Damp=F DIIS: error= 6.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96235254420 IErMin= 1 ErrMin= 6.91D-05 ErrMax= 6.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 8.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=5.03D-04 DE=-5.46D-05 OVMax= 6.29D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.96235530241 Delta-E= -0.000002758212 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96235530241 IErMin= 2 ErrMin= 6.19D-05 ErrMax= 6.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 8.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D+00 0.550D+00 Coeff: 0.450D+00 0.550D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=5.34D-04 DE=-2.76D-06 OVMax= 7.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.10D-06 CP: 1.00D+00 9.81D-01 E= -2856.96235728921 Delta-E= -0.000001986800 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96235728921 IErMin= 3 ErrMin= 5.07D-05 ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 6.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-02 0.433D+00 0.560D+00 Coeff: 0.743D-02 0.433D+00 0.560D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.63D-04 DE=-1.99D-06 OVMax= 3.62D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 1.00D+00 9.98D-01 5.75D-01 E= -2856.96236008472 Delta-E= -0.000002795507 Rises=F Damp=F DIIS: error= 5.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96236008472 IErMin= 4 ErrMin= 5.39D-06 ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 3.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.255D+00 0.346D+00 0.404D+00 Coeff: -0.570D-02 0.255D+00 0.346D+00 0.404D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=3.54D-05 DE=-2.80D-06 OVMax= 2.97D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 9.99D-01 5.81D-01 4.71D-01 E= -2856.96236017228 Delta-E= -0.000000087555 Rises=F Damp=F DIIS: error= 9.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96236017228 IErMin= 5 ErrMin= 9.99D-07 ErrMax= 9.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.117D+00 0.160D+00 0.204D+00 0.522D+00 Coeff: -0.301D-02 0.117D+00 0.160D+00 0.204D+00 0.522D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=6.58D-06 DE=-8.76D-08 OVMax= 9.34D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 9.99D-01 5.81D-01 4.74D-01 8.18D-01 E= -2856.96236017326 Delta-E= -0.000000000982 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96236017326 IErMin= 6 ErrMin= 5.62D-07 ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-03 0.275D-01 0.374D-01 0.549D-01 0.331D+00 0.550D+00 Coeff: -0.838D-03 0.275D-01 0.374D-01 0.549D-01 0.331D+00 0.550D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=3.29D-06 DE=-9.82D-10 OVMax= 4.26D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 9.99D-01 5.81D-01 4.76D-01 8.67D-01 CP: 7.35D-01 E= -2856.96236017359 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96236017359 IErMin= 7 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-11 BMatP= 3.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-04-0.253D-02-0.341D-02 0.136D-04 0.121D+00 0.344D+00 Coeff-Com: 0.541D+00 Coeff: -0.250D-04-0.253D-02-0.341D-02 0.136D-04 0.121D+00 0.344D+00 Coeff: 0.541D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.09D-09 MaxDP=1.07D-06 DE=-3.35D-10 OVMax= 1.25D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.85D-09 CP: 1.00D+00 9.99D-01 5.81D-01 4.78D-01 8.83D-01 CP: 7.82D-01 6.89D-01 E= -2856.96236017310 Delta-E= 0.000000000489 Rises=F Damp=F DIIS: error= 4.53D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96236017359 IErMin= 8 ErrMin= 4.53D-08 ErrMax= 4.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 5.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-04-0.380D-02-0.513D-02-0.495D-02 0.347D-01 0.131D+00 Coeff-Com: 0.280D+00 0.569D+00 Coeff: 0.577D-04-0.380D-02-0.513D-02-0.495D-02 0.347D-01 0.131D+00 Coeff: 0.280D+00 0.569D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=2.29D-07 DE= 4.89D-10 OVMax= 6.61D-07 SCF Done: E(RB3LYP) = -2856.96236017 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832480317336D+03 PE=-2.228658950009D+04 EE= 8.799470633429D+03 Leave Link 502 at Thu Mar 27 11:49:36 2014, MaxMem= 1048576000 cpu: 1529.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:49:37 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:49:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:50:31 2014, MaxMem= 1048576000 cpu: 436.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.69042059D+00 4.28082023D-01 5.99706502D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642342 0.000827647 -0.000301115 2 6 -0.000002543 0.000031341 0.000196012 3 6 0.000072811 -0.000247797 0.000022173 4 6 -0.000016267 0.000388364 -0.000102370 5 6 0.000275563 -0.000291822 0.000336185 6 1 -0.000139467 -0.000057008 0.000038658 7 1 -0.000028005 0.000129859 0.000102311 8 1 -0.000096960 0.000101099 0.000001772 9 1 -0.000079743 -0.000008023 -0.000230129 10 8 0.000107984 -0.000166594 0.000099287 11 8 -0.000006719 0.000310754 -0.000045805 12 8 0.000040028 0.000177066 -0.000197547 13 1 0.000040390 -0.000076433 0.000154451 14 8 0.000055134 -0.000341811 -0.000196972 15 1 -0.000068956 0.000056760 0.000131816 16 6 -0.001948811 -0.000685016 -0.001263680 17 8 0.000944011 -0.000262932 0.000146716 18 8 0.000403532 0.000338427 0.000720410 19 6 -0.000217029 -0.000039445 0.000497337 20 1 -0.000041024 0.000123240 -0.000051052 21 1 0.000104688 0.000012393 0.000015322 22 1 0.000163121 0.000023328 -0.000135216 23 6 -0.000351154 0.000638633 -0.000676155 24 6 0.001584002 0.000135740 0.000500777 25 6 -0.001741846 -0.001170788 0.000121616 26 6 0.000106180 -0.000540415 0.000926856 27 6 -0.000038211 -0.000196965 0.000473523 28 1 0.000396497 -0.000118164 0.000070864 29 1 0.000131559 0.000103496 0.000201611 30 1 0.000331410 0.000098885 -0.000076011 31 1 -0.000325839 -0.000001635 -0.000029187 32 1 -0.000202042 -0.000113234 0.000124413 33 8 -0.000091090 -0.000564420 0.000024956 34 8 -0.000596823 -0.000203895 -0.000317611 35 8 0.000646811 0.001031898 -0.000266824 36 1 0.000355379 0.000205995 -0.000010445 37 8 -0.000465898 0.000414398 -0.000965319 38 1 0.000465241 0.000001546 0.000264065 39 6 -0.000678221 0.000319684 -0.000275647 40 8 0.000590950 0.000142555 0.000051355 41 8 0.000056811 -0.000145475 0.000075679 42 6 0.001009088 -0.000596430 -0.000535459 43 6 -0.000739508 -0.000431772 -0.000121236 44 6 0.000245195 0.000080538 -0.000176377 45 6 0.000262706 -0.000005446 -0.000101584 46 6 -0.000497848 0.000470660 0.000794087 47 1 -0.000123726 0.000134917 -0.000105791 48 1 -0.000191850 0.000199556 0.000056253 49 1 -0.000153364 -0.000146980 -0.000145276 50 1 0.000254795 -0.000075750 -0.000121165 51 1 0.000132308 -0.000206745 -0.000037279 52 8 0.000064396 0.000556029 0.000526411 53 8 0.000255148 -0.000198263 0.000064964 54 8 -0.000275763 0.000038487 -0.000024849 55 1 0.000289688 0.000093679 -0.000181102 56 8 -0.000248148 -0.000300393 0.000122751 57 1 -0.000237976 0.000252401 -0.000190404 58 6 -0.000856835 0.000422887 0.000740171 59 8 0.000278260 -0.000272056 -0.000006126 60 8 0.000447357 0.000020176 -0.000399167 61 6 0.000004189 0.000118656 -0.000064574 62 1 0.000055601 -0.000082844 0.000070457 63 1 -0.000018188 -0.000061713 -0.000071883 64 1 -0.000094764 -0.000010449 0.000005002 65 6 0.000808489 -0.000231063 -0.000141000 66 6 0.000175767 0.000227811 0.000101365 67 6 0.000330112 -0.000011121 -0.000346598 68 6 0.000361265 -0.000128157 -0.000488306 69 6 -0.000402170 -0.000153112 0.000241087 70 1 -0.000066883 0.000080362 0.000048555 71 1 -0.000201326 0.000041747 0.000063119 72 1 0.000065865 -0.000129251 0.000045681 73 1 0.000008670 0.000029931 0.000011314 74 1 -0.000065335 -0.000112667 0.000071781 75 8 -0.000192650 0.000140144 -0.000071813 76 8 0.000130183 0.000121690 0.000063529 77 1 -0.000231658 -0.000014534 -0.000007884 78 8 -0.000353734 0.000127448 0.000673150 79 1 0.000146611 -0.000103378 -0.000368661 80 8 -0.000559366 0.000484475 0.000242634 81 1 0.000191649 -0.000278198 -0.000087082 82 6 -0.000346976 -0.000690296 -0.000416283 83 8 0.000009875 0.000144049 0.000209685 84 8 0.000147035 0.000538004 0.000161518 85 1 -0.000143498 -0.000513346 -0.000092756 86 6 -0.000077730 0.000107855 -0.000143173 87 1 0.000072617 0.000026930 0.000003192 88 1 -0.000089735 -0.000020664 0.000044377 89 1 0.000044367 -0.000065043 -0.000072333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948811 RMS 0.000376751 Leave Link 716 at Thu Mar 27 11:50:31 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001518501 RMS 0.000211804 Search for a local minimum. Step number 21 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21180D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -6.48D-05 DEPred=-8.44D-05 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.5129D+00 6.2941D-01 Trust test= 7.68D-01 RLast= 2.10D-01 DXMaxT set to 9.00D-01 ITU= 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00070 0.00252 0.00346 0.00371 0.00452 Eigenvalues --- 0.00494 0.00531 0.00554 0.00603 0.00699 Eigenvalues --- 0.00743 0.00869 0.00992 0.01016 0.01081 Eigenvalues --- 0.01202 0.01272 0.01282 0.01323 0.01347 Eigenvalues --- 0.01401 0.01413 0.01449 0.01476 0.01503 Eigenvalues --- 0.01523 0.01541 0.01549 0.01597 0.01607 Eigenvalues --- 0.01649 0.01735 0.01812 0.01897 0.01982 Eigenvalues --- 0.02188 0.02215 0.02258 0.02362 0.02553 Eigenvalues --- 0.02917 0.03060 0.03194 0.03261 0.03627 Eigenvalues --- 0.03679 0.03819 0.03853 0.04018 0.04325 Eigenvalues --- 0.04455 0.04490 0.04553 0.04596 0.04661 Eigenvalues --- 0.04757 0.04808 0.04857 0.04926 0.04980 Eigenvalues --- 0.05021 0.05074 0.05142 0.05190 0.05226 Eigenvalues --- 0.05278 0.05429 0.05508 0.05581 0.05825 Eigenvalues --- 0.05878 0.05974 0.06030 0.06088 0.06317 Eigenvalues --- 0.06429 0.06528 0.06770 0.06825 0.06866 Eigenvalues --- 0.06960 0.07003 0.07087 0.07158 0.07289 Eigenvalues --- 0.07432 0.07505 0.07603 0.07781 0.07850 Eigenvalues --- 0.07974 0.08373 0.08770 0.09279 0.09359 Eigenvalues --- 0.09563 0.09645 0.10085 0.10236 0.10255 Eigenvalues --- 0.10646 0.10702 0.10704 0.10709 0.11236 Eigenvalues --- 0.11511 0.11968 0.12753 0.13229 0.13523 Eigenvalues --- 0.14231 0.15610 0.15726 0.15824 0.15885 Eigenvalues --- 0.15930 0.15951 0.15983 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16014 0.16031 0.16045 0.16082 Eigenvalues --- 0.16141 0.16264 0.16348 0.16922 0.17195 Eigenvalues --- 0.17337 0.17688 0.17979 0.18515 0.18838 Eigenvalues --- 0.19098 0.19268 0.19444 0.19776 0.20293 Eigenvalues --- 0.20416 0.20545 0.21538 0.21614 0.21924 Eigenvalues --- 0.22613 0.23042 0.23752 0.24393 0.24842 Eigenvalues --- 0.24964 0.24991 0.24993 0.25003 0.25045 Eigenvalues --- 0.25071 0.25148 0.25628 0.25846 0.26175 Eigenvalues --- 0.26350 0.26697 0.26852 0.27127 0.27165 Eigenvalues --- 0.27510 0.27613 0.27683 0.27943 0.28108 Eigenvalues --- 0.28212 0.28378 0.28614 0.30078 0.30349 Eigenvalues --- 0.30425 0.30446 0.30488 0.30515 0.30588 Eigenvalues --- 0.30668 0.30728 0.30770 0.30779 0.30819 Eigenvalues --- 0.30914 0.30958 0.31030 0.31069 0.31094 Eigenvalues --- 0.31142 0.31200 0.31537 0.31652 0.31682 Eigenvalues --- 0.31777 0.31804 0.31833 0.31901 0.31943 Eigenvalues --- 0.31958 0.31966 0.32350 0.32471 0.33218 Eigenvalues --- 0.33508 0.34085 0.36697 0.38117 0.38713 Eigenvalues --- 0.39455 0.40163 0.40671 0.40719 0.40790 Eigenvalues --- 0.40977 0.41406 0.41606 0.41653 0.41819 Eigenvalues --- 0.42331 0.42582 0.42706 0.43045 0.43298 Eigenvalues --- 0.43431 0.43649 0.43808 0.44279 0.44683 Eigenvalues --- 0.44946 0.45645 0.46114 0.46990 0.51229 Eigenvalues --- 0.52275 0.52490 0.52956 0.53326 0.53363 Eigenvalues --- 0.53441 0.53453 0.53782 0.53839 0.53890 Eigenvalues --- 0.54019 0.54247 0.54305 0.56369 0.58395 Eigenvalues --- 0.61004 0.70271 0.88143 0.89354 0.90523 Eigenvalues --- 0.90731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.48987394D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.11D-04 SmlDif= 1.00D-05 RMS Error= 0.6254852464D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.83459 0.57268 -0.20808 -0.25209 0.05290 Iteration 1 RMS(Cart)= 0.02702426 RMS(Int)= 0.00018189 Iteration 2 RMS(Cart)= 0.00042211 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000673 ITry= 1 IFail=0 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 9.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53542 -0.00027 0.00015 0.00006 0.00021 2.53563 R2 2.60342 0.00023 -0.00026 -0.00021 -0.00047 2.60295 R3 2.84851 -0.00002 0.00029 -0.00010 0.00019 2.84869 R4 2.89852 0.00002 -0.00005 0.00011 0.00006 2.89858 R5 2.06156 -0.00020 -0.00007 0.00036 0.00029 2.06185 R6 2.69470 0.00021 0.00040 0.00155 0.00195 2.69665 R7 2.68154 0.00015 -0.00046 -0.00063 -0.00109 2.68045 R8 2.91243 0.00002 -0.00006 0.00020 0.00014 2.91257 R9 2.07327 -0.00009 -0.00015 0.00015 0.00000 2.07327 R10 2.66301 -0.00002 -0.00002 -0.00025 -0.00027 2.66273 R11 2.84611 0.00003 0.00017 0.00026 0.00044 2.84654 R12 2.07639 -0.00003 -0.00015 0.00057 0.00042 2.07681 R13 2.68649 -0.00026 -0.00001 -0.00077 -0.00079 2.68571 R14 2.04910 -0.00004 -0.00006 0.00024 0.00018 2.04928 R15 2.71808 0.00039 -0.00005 0.00112 0.00107 2.71915 R16 1.83736 -0.00009 0.00000 -0.00025 -0.00025 1.83711 R17 1.83557 0.00001 0.00004 -0.00003 0.00000 1.83558 R18 2.54919 0.00070 -0.00026 0.00080 0.00054 2.54973 R19 2.28679 -0.00055 -0.00003 0.00014 0.00012 2.28691 R20 2.71432 0.00033 -0.00002 0.00049 0.00046 2.71479 R21 2.06359 -0.00012 -0.00013 0.00011 -0.00002 2.06357 R22 2.06539 0.00003 -0.00010 0.00049 0.00039 2.06577 R23 2.06283 -0.00020 -0.00009 0.00013 0.00004 2.06287 R24 2.88666 -0.00026 -0.00011 -0.00054 -0.00065 2.88600 R25 2.07509 -0.00009 -0.00010 0.00043 0.00033 2.07542 R26 2.70550 -0.00066 0.00033 -0.00088 -0.00054 2.70496 R27 2.89577 -0.00032 0.00069 -0.00024 0.00046 2.89622 R28 2.91245 -0.00033 0.00035 -0.00156 -0.00121 2.91124 R29 2.06837 -0.00023 -0.00009 0.00015 0.00006 2.06843 R30 2.66786 -0.00059 0.00075 -0.00012 0.00064 2.66851 R31 2.70266 0.00087 -0.00028 0.00075 0.00047 2.70313 R32 2.92202 0.00044 -0.00050 0.00030 -0.00021 2.92181 R33 2.07445 -0.00022 -0.00001 0.00021 0.00020 2.07466 R34 2.68747 -0.00152 0.00062 -0.00172 -0.00109 2.68638 R35 2.97724 0.00006 -0.00033 -0.00018 -0.00053 2.97672 R36 2.07381 -0.00002 -0.00005 0.00068 0.00062 2.07443 R37 2.66362 0.00068 -0.00034 0.00021 -0.00013 2.66349 R38 2.06329 -0.00018 -0.00010 0.00012 0.00003 2.06332 R39 2.71197 0.00006 0.00036 0.00153 0.00189 2.71386 R40 1.85315 -0.00033 0.00033 0.00030 0.00063 1.85378 R41 1.83828 0.00035 -0.00019 0.00000 -0.00019 1.83809 R42 2.52191 -0.00057 0.00019 0.00040 0.00059 2.52249 R43 2.28881 0.00013 -0.00023 0.00013 -0.00010 2.28871 R44 1.85923 0.00007 -0.00002 0.00003 0.00001 1.85924 R45 2.89985 -0.00034 0.00021 -0.00022 -0.00001 2.89983 R46 2.07556 -0.00004 -0.00017 0.00034 0.00017 2.07573 R47 2.69538 0.00000 0.00003 0.00029 0.00032 2.69570 R48 2.87339 0.00008 -0.00012 -0.00027 -0.00040 2.87299 R49 2.94018 -0.00032 0.00038 0.00117 0.00155 2.94173 R50 2.06448 0.00005 -0.00019 0.00058 0.00039 2.06487 R51 2.68930 0.00044 -0.00040 0.00045 0.00004 2.68934 R52 2.66052 -0.00019 -0.00021 -0.00052 -0.00073 2.65978 R53 2.90830 0.00001 0.00000 -0.00058 -0.00057 2.90773 R54 2.07581 -0.00012 -0.00011 0.00025 0.00014 2.07595 R55 2.67612 -0.00020 0.00000 -0.00082 -0.00082 2.67529 R56 2.97169 0.00045 -0.00031 -0.00035 -0.00065 2.97104 R57 2.06522 -0.00004 -0.00019 0.00061 0.00042 2.06564 R58 2.69895 -0.00007 0.00018 0.00033 0.00051 2.69946 R59 2.05598 0.00003 -0.00033 0.00004 -0.00029 2.05569 R60 2.70816 0.00019 -0.00032 -0.00031 -0.00063 2.70753 R61 1.84370 -0.00030 0.00015 0.00007 0.00022 1.84392 R62 1.84508 0.00022 0.00011 0.00048 0.00059 1.84567 R63 2.52433 -0.00026 -0.00005 0.00009 0.00004 2.52437 R64 2.29829 0.00004 -0.00012 0.00031 0.00019 2.29848 R65 2.72957 -0.00006 0.00008 -0.00006 0.00003 2.72960 R66 2.05909 -0.00012 -0.00011 0.00021 0.00010 2.05919 R67 2.06471 -0.00009 -0.00009 0.00019 0.00010 2.06481 R68 2.06402 -0.00009 -0.00009 0.00014 0.00005 2.06407 R69 2.94523 -0.00041 0.00042 0.00077 0.00118 2.94641 R70 2.07155 -0.00001 -0.00026 0.00035 0.00009 2.07164 R71 2.66368 0.00022 -0.00023 -0.00055 -0.00079 2.66289 R72 2.91193 -0.00023 0.00009 -0.00059 -0.00050 2.91143 R73 2.94500 0.00000 0.00012 0.00002 0.00015 2.94514 R74 2.06971 0.00006 -0.00019 0.00057 0.00038 2.07009 R75 2.71644 0.00011 0.00027 0.00171 0.00197 2.71841 R76 2.60565 0.00015 -0.00048 -0.00163 -0.00211 2.60354 R77 2.90360 0.00022 -0.00020 0.00017 -0.00003 2.90357 R78 2.07360 -0.00017 -0.00010 -0.00030 -0.00040 2.07320 R79 2.70745 -0.00001 0.00035 0.00159 0.00195 2.70940 R80 2.90543 0.00028 -0.00037 0.00012 -0.00025 2.90518 R81 2.07064 -0.00010 -0.00018 0.00022 0.00005 2.07068 R82 2.67288 -0.00035 0.00029 -0.00012 0.00017 2.67305 R83 2.07047 -0.00003 -0.00012 0.00042 0.00030 2.07077 R84 1.84609 0.00008 0.00015 0.00054 0.00069 1.84678 R85 1.83092 -0.00016 -0.00005 -0.00066 -0.00071 1.83021 R86 1.84398 0.00013 0.00000 0.00016 0.00015 1.84413 R87 2.52172 0.00013 -0.00033 -0.00028 -0.00061 2.52111 R88 2.30204 -0.00047 0.00006 0.00058 0.00064 2.30268 R89 2.72465 -0.00017 0.00020 0.00022 0.00043 2.72507 R90 2.06411 -0.00006 -0.00012 0.00016 0.00004 2.06415 R91 2.06644 -0.00008 -0.00012 0.00006 -0.00006 2.06638 R92 2.05889 -0.00010 -0.00013 0.00015 0.00002 2.05891 A1 2.16384 0.00002 -0.00001 0.00035 0.00034 2.16418 A2 2.10261 0.00012 -0.00039 0.00023 -0.00017 2.10245 A3 2.01650 -0.00014 0.00039 -0.00054 -0.00015 2.01635 A4 1.94980 -0.00001 0.00011 -0.00002 0.00009 1.94989 A5 1.97261 -0.00015 -0.00020 -0.00065 -0.00086 1.97175 A6 1.84604 0.00030 -0.00017 0.00134 0.00117 1.84721 A7 1.83901 0.00010 -0.00009 -0.00003 -0.00012 1.83889 A8 1.92509 -0.00020 0.00030 -0.00048 -0.00018 1.92491 A9 1.93299 -0.00006 0.00007 -0.00021 -0.00014 1.93285 A10 1.92414 0.00011 -0.00056 0.00002 -0.00055 1.92359 A11 1.87715 -0.00009 0.00011 -0.00038 -0.00026 1.87689 A12 1.92680 0.00007 0.00014 0.00091 0.00106 1.92786 A13 1.89190 0.00003 -0.00010 0.00022 0.00012 1.89202 A14 1.98603 -0.00012 0.00040 0.00018 0.00059 1.98662 A15 1.85307 -0.00001 0.00002 -0.00105 -0.00103 1.85203 A16 1.91815 -0.00005 -0.00045 -0.00074 -0.00120 1.91695 A17 1.89076 -0.00006 0.00001 0.00012 0.00013 1.89089 A18 1.96297 0.00015 0.00020 0.00066 0.00087 1.96384 A19 1.91558 0.00011 -0.00008 0.00074 0.00066 1.91624 A20 1.95657 -0.00011 0.00020 -0.00031 -0.00011 1.95646 A21 1.81600 -0.00003 0.00015 -0.00041 -0.00026 1.81574 A22 2.14595 0.00008 0.00002 0.00037 0.00038 2.14633 A23 2.06511 0.00009 -0.00034 -0.00017 -0.00050 2.06461 A24 2.07211 -0.00017 0.00032 -0.00019 0.00013 2.07224 A25 2.03406 -0.00003 -0.00020 -0.00099 -0.00119 2.03287 A26 2.04803 -0.00050 -0.00013 -0.00197 -0.00210 2.04593 A27 1.86701 0.00000 0.00023 0.00113 0.00136 1.86837 A28 1.87900 0.00002 0.00015 0.00050 0.00064 1.87965 A29 2.09718 0.00027 0.00011 -0.00075 -0.00066 2.09652 A30 2.10224 -0.00005 -0.00049 0.00010 -0.00041 2.10184 A31 2.08325 -0.00019 0.00045 0.00093 0.00137 2.08462 A32 2.16794 -0.00016 0.00060 -0.00213 -0.00153 2.16641 A33 1.83374 -0.00004 0.00007 0.00010 0.00017 1.83390 A34 1.95119 0.00003 -0.00010 -0.00066 -0.00076 1.95043 A35 1.93618 -0.00006 0.00023 0.00043 0.00066 1.93684 A36 1.91059 -0.00007 -0.00001 -0.00027 -0.00028 1.91030 A37 1.92007 0.00005 -0.00008 0.00021 0.00013 1.92020 A38 1.91078 0.00009 -0.00010 0.00018 0.00008 1.91085 A39 1.89278 -0.00018 0.00030 -0.00126 -0.00096 1.89182 A40 1.90264 0.00004 0.00020 0.00255 0.00272 1.90536 A41 1.99193 0.00012 -0.00122 -0.00133 -0.00253 1.98939 A42 1.93117 0.00023 -0.00065 0.00061 -0.00003 1.93113 A43 1.87493 0.00003 0.00038 0.00125 0.00163 1.87656 A44 1.87048 -0.00022 0.00096 -0.00180 -0.00083 1.86965 A45 1.89756 0.00008 -0.00123 -0.00178 -0.00301 1.89454 A46 1.96962 -0.00010 -0.00004 -0.00101 -0.00106 1.96856 A47 1.98773 0.00079 0.00064 0.00021 0.00085 1.98858 A48 1.87496 0.00012 -0.00027 0.00102 0.00074 1.87569 A49 1.80780 -0.00039 -0.00021 0.00152 0.00131 1.80912 A50 1.91571 -0.00053 0.00100 0.00028 0.00128 1.91700 A51 1.93834 -0.00019 -0.00033 -0.00364 -0.00398 1.93436 A52 1.87688 0.00006 0.00013 0.00075 0.00088 1.87776 A53 1.96284 0.00006 0.00118 0.00179 0.00297 1.96581 A54 1.85897 -0.00005 -0.00032 -0.00005 -0.00036 1.85861 A55 1.89128 -0.00001 -0.00064 -0.00089 -0.00153 1.88975 A56 1.93302 0.00013 -0.00009 0.00196 0.00185 1.93488 A57 1.96481 -0.00006 0.00039 0.00021 0.00054 1.96535 A58 1.83999 0.00015 -0.00036 0.00179 0.00144 1.84143 A59 1.89514 -0.00028 -0.00025 -0.00322 -0.00344 1.89170 A60 1.88689 -0.00002 -0.00057 -0.00007 -0.00062 1.88627 A61 1.95614 0.00023 -0.00016 0.00030 0.00015 1.95630 A62 1.91710 -0.00004 0.00097 0.00116 0.00212 1.91922 A63 1.89883 0.00002 -0.00007 0.00100 0.00094 1.89977 A64 1.89099 0.00016 0.00034 0.00228 0.00264 1.89363 A65 1.91047 -0.00004 -0.00045 -0.00028 -0.00074 1.90973 A66 1.90511 -0.00024 0.00068 -0.00031 0.00032 1.90543 A67 1.92703 0.00005 -0.00030 -0.00141 -0.00168 1.92535 A68 1.93076 0.00005 -0.00019 -0.00118 -0.00136 1.92941 A69 2.04706 0.00026 0.00054 0.00019 0.00074 2.04780 A70 2.08246 0.00007 0.00060 0.00172 0.00232 2.08478 A71 1.87037 -0.00044 0.00149 -0.00010 0.00139 1.87177 A72 1.86767 -0.00008 0.00034 -0.00032 0.00002 1.86768 A73 2.02774 -0.00025 0.00042 -0.00028 0.00013 2.02787 A74 2.11339 0.00005 -0.00041 0.00051 0.00010 2.11349 A75 2.14088 0.00021 -0.00021 -0.00035 -0.00056 2.14032 A76 1.95342 -0.00065 0.00078 -0.00185 -0.00107 1.95235 A77 1.89409 -0.00004 -0.00046 -0.00066 -0.00112 1.89297 A78 1.88237 0.00027 -0.00015 -0.00082 -0.00098 1.88139 A79 1.94742 0.00010 -0.00034 0.00150 0.00116 1.94858 A80 1.92401 -0.00009 0.00051 -0.00003 0.00048 1.92449 A81 1.86242 0.00004 -0.00001 -0.00004 -0.00005 1.86237 A82 1.95308 -0.00028 0.00045 0.00003 0.00048 1.95356 A83 1.94016 -0.00006 0.00020 0.00009 0.00029 1.94045 A84 1.96734 -0.00020 0.00010 -0.00034 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-0.00236 -0.00381 -0.76772 D192 -2.81313 0.00003 -0.00187 -0.00250 -0.00437 -2.81750 D193 1.45735 0.00016 -0.00258 -0.00225 -0.00483 1.45252 D194 2.28688 0.00011 -0.00547 0.00349 -0.00199 2.28489 D195 -0.87609 0.00024 0.00004 0.01005 0.01008 -0.86601 D196 -1.96546 0.00008 -0.00597 0.00266 -0.00331 -1.96877 D197 1.15476 0.00022 -0.00046 0.00922 0.00876 1.16352 D198 0.04498 -0.00006 -0.00479 0.00326 -0.00152 0.04347 D199 -3.11798 0.00007 0.00073 0.00982 0.01055 -3.10743 D200 1.65994 -0.00008 0.00041 -0.00548 -0.00507 1.65488 D201 -0.44431 -0.00008 0.00046 -0.00701 -0.00655 -0.45086 D202 -2.55151 0.00001 0.00065 -0.00563 -0.00498 -2.55649 D203 -0.44226 -0.00005 0.00117 -0.00290 -0.00173 -0.44399 D204 -2.54651 -0.00006 0.00121 -0.00443 -0.00322 -2.54973 D205 1.62947 0.00004 0.00140 -0.00304 -0.00164 1.62783 D206 -2.53195 0.00001 0.00050 -0.00273 -0.00223 -2.53418 D207 1.64699 0.00000 0.00055 -0.00426 -0.00372 1.64327 D208 -0.46022 0.00010 0.00074 -0.00288 -0.00214 -0.46236 D209 1.19687 0.00004 -0.00020 0.00291 0.00271 1.19958 D210 -0.92591 0.00003 0.00057 0.00469 0.00525 -0.92065 D211 -2.96851 0.00005 0.00001 0.00230 0.00231 -2.96620 D212 0.72843 -0.00001 -0.00670 -0.02559 -0.03228 0.69615 D213 2.85453 0.00016 -0.00714 -0.02423 -0.03137 2.82316 D214 -1.36993 0.00022 -0.00717 -0.02410 -0.03127 -1.40120 D215 -0.59322 0.00003 -0.00062 0.00274 0.00212 -0.59110 D216 1.45174 -0.00008 -0.00024 0.00246 0.00223 1.45397 D217 -2.80440 -0.00020 0.00013 0.00145 0.00158 -2.80282 D218 1.50784 0.00011 -0.00075 0.00431 0.00356 1.51140 D219 -2.73038 0.00000 -0.00036 0.00403 0.00367 -2.72672 D220 -0.70334 -0.00012 0.00000 0.00302 0.00302 -0.70032 D221 -2.69294 0.00023 -0.00059 0.00562 0.00503 -2.68791 D222 -0.64797 0.00012 -0.00021 0.00534 0.00514 -0.64284 D223 1.37906 0.00000 0.00016 0.00433 0.00449 1.38356 D224 1.63228 0.00017 0.00811 0.05411 0.06222 1.69450 D225 -2.53225 0.00021 0.00818 0.05324 0.06142 -2.47083 D226 -0.46107 0.00027 0.00836 0.05507 0.06343 -0.39764 D227 -1.08210 0.00010 -0.00039 -0.00292 -0.00331 -1.08541 D228 1.00500 0.00005 -0.00091 -0.00213 -0.00304 1.00196 D229 3.10438 -0.00003 -0.00019 -0.00268 -0.00287 3.10151 D230 -3.11733 0.00011 -0.00065 -0.00309 -0.00374 -3.12107 D231 -1.03023 0.00006 -0.00117 -0.00230 -0.00347 -1.03370 D232 1.06914 -0.00003 -0.00045 -0.00284 -0.00330 1.06585 D233 1.13772 0.00014 -0.00093 -0.00237 -0.00330 1.13442 D234 -3.05837 0.00009 -0.00145 -0.00158 -0.00303 -3.06139 D235 -0.95899 0.00000 -0.00073 -0.00213 -0.00286 -0.96185 D236 0.95534 0.00022 0.00111 0.01513 0.01625 0.97159 D237 -1.24797 0.00012 0.00139 0.01338 0.01478 -1.23319 D238 2.98988 0.00018 0.00124 0.01433 0.01556 3.00545 D239 3.12373 0.00001 0.00332 0.00290 0.00622 3.12995 D240 0.00382 -0.00013 -0.00226 -0.00375 -0.00601 -0.00220 D241 -0.98467 0.00004 -0.00124 -0.00232 -0.00356 -0.98823 D242 1.12556 0.00002 -0.00117 -0.00197 -0.00314 1.12242 D243 -3.07566 0.00003 -0.00118 -0.00200 -0.00318 -3.07884 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.123224 0.001800 NO RMS Displacement 0.026973 0.001200 NO Predicted change in Energy=-8.637488D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:50:32 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.325102 -0.253500 -0.354239 2 6 0 5.503493 0.214145 1.111791 3 6 0 5.845961 1.704480 0.992005 4 6 0 6.305434 2.031698 -0.442326 5 6 0 7.220121 0.946099 -0.946149 6 1 0 6.678024 1.908624 1.677342 7 1 0 5.415693 2.096283 -1.084194 8 1 0 7.819543 1.137717 -1.829309 9 1 0 5.254463 -0.061759 2.137620 10 8 0 6.587542 -0.637767 0.743774 11 8 0 4.388028 0.003699 0.261262 12 8 0 4.768408 2.494884 1.438756 13 1 0 3.985242 2.222045 0.931510 14 8 0 6.897749 3.319620 -0.543676 15 1 0 7.739179 3.296603 -0.058932 16 6 0 8.271188 -1.293685 -0.897732 17 8 0 8.703494 -2.296096 -0.104772 18 8 0 8.631281 -1.251095 -2.052312 19 6 0 8.729460 -2.234532 1.330276 20 1 0 9.545944 -2.895633 1.628181 21 1 0 8.931781 -1.221817 1.688708 22 1 0 7.787913 -2.589305 1.753676 23 6 0 2.284219 -0.859692 1.068283 24 6 0 1.266194 -0.510720 -1.109065 25 6 0 1.915024 -1.882503 -1.374693 26 6 0 3.403985 -1.876388 -0.958105 27 6 0 3.636169 -1.208625 0.449542 28 1 0 1.730672 -1.792543 1.240209 29 1 0 1.895447 -2.054380 -2.458839 30 1 0 3.692802 -2.932973 -0.885655 31 1 0 4.191147 -1.881713 1.106132 32 1 0 1.651125 0.204476 -1.842825 33 8 0 1.565169 -0.003553 0.174468 34 8 0 -0.147891 -0.486281 -1.323347 35 8 0 1.262879 -2.939295 -0.682766 36 1 0 0.453356 -3.162856 -1.189729 37 8 0 4.147363 -1.242915 -1.974311 38 1 0 4.647187 -0.522078 -1.553996 39 6 0 2.383963 -0.128184 2.411360 40 8 0 1.503733 0.854720 2.613626 41 8 0 3.180623 -0.475272 3.254985 42 6 0 -2.118115 0.187017 -0.163236 43 6 0 -3.835304 -0.988563 -1.275446 44 6 0 -3.237907 -2.229366 -0.549615 45 6 0 -1.701021 -2.267867 -0.613704 46 6 0 -1.029608 -0.889903 -0.264062 47 1 0 -2.724661 -0.014123 0.730179 48 1 0 -3.607237 -3.126574 -1.064804 49 1 0 -1.384360 -3.014241 0.119435 50 1 0 -0.491835 -0.948459 0.679725 51 1 0 -4.067759 -1.215478 -2.318724 52 8 0 -2.924429 0.103152 -1.337004 53 8 0 -4.996542 -0.597600 -0.582829 54 8 0 -3.585412 -2.258812 0.822460 55 1 0 -4.558550 -2.320575 0.858391 56 8 0 -1.269258 -2.725559 -1.896162 57 1 0 -0.963105 -1.928482 -2.370353 58 6 0 -1.520496 1.573252 0.017265 59 8 0 -2.049457 2.494604 -0.792533 60 8 0 -0.678146 1.812208 0.861504 61 6 0 -1.515065 3.828852 -0.648931 62 1 0 -2.039741 4.428995 -1.391857 63 1 0 -1.698365 4.205041 0.360407 64 1 0 -0.440146 3.826685 -0.842770 65 6 0 -7.409007 -0.439756 -0.423239 66 6 0 -6.888025 1.717673 0.450713 67 6 0 -6.060829 2.178391 -0.787196 68 6 0 -6.105527 1.137096 -1.916157 69 6 0 -6.165743 -0.291922 -1.352468 70 1 0 -8.217579 -0.885838 -1.014018 71 1 0 -5.019053 2.334313 -0.480607 72 1 0 -7.032511 1.314029 -2.473006 73 1 0 -6.237841 -1.003730 -2.182478 74 1 0 -6.248006 1.221501 1.188403 75 8 0 -7.909599 0.799392 0.023525 76 8 0 -7.492826 2.789376 1.070243 77 1 0 -7.800114 3.359030 0.338035 78 8 0 -6.610192 3.395538 -1.309108 79 1 0 -6.097028 4.135923 -0.953448 80 8 0 -5.053224 1.293842 -2.848334 81 1 0 -4.208658 1.266331 -2.360195 82 6 0 -7.120953 -1.444945 0.708248 83 8 0 -7.449773 -0.975141 1.912833 84 8 0 -6.652143 -2.551742 0.508180 85 1 0 0.943710 1.013944 1.820522 86 6 0 -7.221838 -1.868317 3.021787 87 1 0 -7.753574 -2.809683 2.866211 88 1 0 -6.153009 -2.070269 3.133674 89 1 0 -7.605628 -1.343128 3.895833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1334498 0.0229236 0.0219301 Leave Link 202 at Thu Mar 27 11:50:32 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7795.3228743064 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:50:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 729 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:50:34 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:50:34 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.003678 0.001588 0.000700 Rot= 1.000000 -0.000018 -0.000006 -0.000080 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86171022405 Leave Link 401 at Thu Mar 27 11:50:40 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95923208035 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95923208035 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.349 Goal= None Shift= 0.000 GapD= 1.349 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.90D-05 MaxDP=8.58D-03 OVMax= 7.04D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.90D-05 CP: 1.00D+00 E= -2856.96233714670 Delta-E= -0.003105066349 Rises=F Damp=F DIIS: error= 7.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96233714670 IErMin= 2 ErrMin= 7.49D-05 ErrMax= 7.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 1.73D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-01 0.105D+01 Coeff: -0.519D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=1.13D-03 DE=-3.11D-03 OVMax= 2.02D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 1.07D+00 E= -2856.96233255528 Delta-E= 0.000004591420 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96233714670 IErMin= 2 ErrMin= 7.49D-05 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-05 BMatP= 3.66D-05 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 Coeff-Com: -0.480D-01 0.646D+00 0.402D+00 Coeff-En: 0.000D+00 0.530D+00 0.470D+00 Coeff: -0.225D-01 0.584D+00 0.438D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=9.67D-04 DE= 4.59D-06 OVMax= 1.49D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.23D-06 CP: 1.00D+00 1.09D+00 4.27D-01 E= -2856.96238002393 Delta-E= -0.000047468657 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96238002393 IErMin= 4 ErrMin= 5.49D-05 ErrMax= 5.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-06 BMatP= 3.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.218D+00 0.260D+00 0.542D+00 Coeff: -0.191D-01 0.218D+00 0.260D+00 0.542D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=3.78D-04 DE=-4.75D-05 OVMax= 5.60D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96241952740 Delta-E= -0.000039503462 Rises=F Damp=F DIIS: error= 6.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96241952740 IErMin= 1 ErrMin= 6.79D-05 ErrMax= 6.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-06 BMatP= 7.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=3.78D-04 DE=-3.95D-05 OVMax= 5.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96242348921 Delta-E= -0.000003961812 Rises=F Damp=F DIIS: error= 5.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96242348921 IErMin= 2 ErrMin= 5.30D-05 ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 7.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D+00 0.625D+00 Coeff: 0.375D+00 0.625D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=5.49D-04 DE=-3.96D-06 OVMax= 8.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.68D-06 CP: 1.00D+00 9.88D-01 E= -2856.96242353577 Delta-E= -0.000000046562 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96242353577 IErMin= 2 ErrMin= 5.30D-05 ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 3.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02 0.498D+00 0.501D+00 Coeff: 0.166D-02 0.498D+00 0.501D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=3.12D-04 DE=-4.66D-08 OVMax= 4.48D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.51D-07 CP: 1.00D+00 1.00D+00 5.15D-01 E= -2856.96242642385 Delta-E= -0.000002888082 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96242642385 IErMin= 4 ErrMin= 4.88D-06 ErrMax= 4.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-08 BMatP= 3.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.297D+00 0.310D+00 0.398D+00 Coeff: -0.584D-02 0.297D+00 0.310D+00 0.398D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=2.85D-05 DE=-2.89D-06 OVMax= 3.55D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.00D+00 5.18D-01 4.75D-01 E= -2856.96242648366 Delta-E= -0.000000059808 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96242648366 IErMin= 5 ErrMin= 5.18D-07 ErrMax= 5.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 7.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.121D+00 0.127D+00 0.184D+00 0.570D+00 Coeff: -0.268D-02 0.121D+00 0.127D+00 0.184D+00 0.570D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=5.01D-06 DE=-5.98D-08 OVMax= 1.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.50D-08 CP: 1.00D+00 1.00D+00 5.18D-01 4.81D-01 8.49D-01 E= -2856.96242648391 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96242648391 IErMin= 6 ErrMin= 4.20D-07 ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 8.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.244D-01 0.256D-01 0.464D-01 0.367D+00 0.537D+00 Coeff: -0.657D-03 0.244D-01 0.256D-01 0.464D-01 0.367D+00 0.537D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=2.40D-06 DE=-2.46D-10 OVMax= 6.02D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.00D+00 5.18D-01 4.84D-01 9.00D-01 CP: 6.84D-01 E= -2856.96242648453 Delta-E= -0.000000000622 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96242648453 IErMin= 7 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 2.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04-0.229D-02-0.237D-02 0.222D-02 0.143D+00 0.321D+00 Coeff-Com: 0.538D+00 Coeff: -0.269D-04-0.229D-02-0.237D-02 0.222D-02 0.143D+00 0.321D+00 Coeff: 0.538D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.00D-09 MaxDP=7.20D-07 DE=-6.22D-10 OVMax= 1.10D-06 SCF Done: E(RB3LYP) = -2856.96242648 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0086 KE= 2.832471922801D+03 PE=-2.228190338027D+04 EE= 8.797146156676D+03 Leave Link 502 at Thu Mar 27 11:53:35 2014, MaxMem= 1048576000 cpu: 1396.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:53:36 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:53:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:54:31 2014, MaxMem= 1048576000 cpu: 439.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.63684849D+00 4.06260196D-01 5.74338060D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504609 0.000592633 -0.000515942 2 6 0.000293541 -0.000178465 0.000283859 3 6 0.000004029 -0.000159568 0.000058177 4 6 -0.000020930 0.000178636 -0.000088875 5 6 0.000319020 -0.000307962 0.000265302 6 1 -0.000097091 -0.000097465 0.000010708 7 1 0.000091077 0.000065128 0.000152610 8 1 -0.000207251 0.000090199 0.000011796 9 1 -0.000116267 0.000016924 -0.000251075 10 8 -0.000380356 0.000114571 0.000250661 11 8 -0.000305406 0.000107234 -0.000105434 12 8 0.000048530 0.000239423 -0.000200225 13 1 0.000041628 -0.000131846 0.000123552 14 8 0.000100620 -0.000151202 -0.000162327 15 1 -0.000083440 0.000029187 0.000145602 16 6 -0.000760207 0.000462646 -0.000874507 17 8 0.000639392 -0.000420267 -0.000057968 18 8 -0.000060367 -0.000295338 0.000782921 19 6 -0.000276140 0.000061973 0.000422546 20 1 -0.000045015 0.000107876 -0.000094758 21 1 0.000079735 -0.000097789 0.000006517 22 1 0.000178528 0.000019076 -0.000177017 23 6 -0.000239858 0.000965112 -0.000341376 24 6 0.001436240 -0.000032887 0.000688707 25 6 -0.001085908 -0.001089772 0.000377102 26 6 0.000138625 -0.000924753 0.000602362 27 6 -0.000092653 -0.000141513 0.000615075 28 1 0.000485143 0.000119958 0.000176308 29 1 -0.000026953 0.000049282 0.000277808 30 1 0.000362909 0.000248736 -0.000246083 31 1 -0.000380919 0.000082052 -0.000019535 32 1 -0.000420991 0.000002712 0.000234210 33 8 -0.000312552 -0.000430935 -0.000486057 34 8 -0.000788225 0.000031448 -0.000002348 35 8 -0.000721691 0.000635755 -0.000618298 36 1 0.000860836 0.000494156 -0.000060668 37 8 -0.000491185 0.000439607 -0.001129680 38 1 0.000592251 0.000008501 0.000278825 39 6 -0.001454900 -0.000500597 0.000269519 40 8 0.000730579 0.000215855 -0.000192620 41 8 0.000431655 0.000101057 -0.000183148 42 6 0.001104829 -0.000489874 -0.000432553 43 6 -0.000646388 -0.000698809 -0.000053201 44 6 -0.000074254 0.000264978 -0.000309200 45 6 0.000294054 -0.000546237 -0.000213919 46 6 0.000207012 0.000559915 0.000217039 47 1 -0.000147660 0.000130537 -0.000202029 48 1 -0.000133747 0.000219312 0.000116264 49 1 -0.000261748 -0.000084451 -0.000123748 50 1 0.000312734 -0.000084896 0.000028405 51 1 0.000128715 -0.000202427 0.000096658 52 8 0.000151589 0.000492647 0.000725933 53 8 0.000288530 -0.000065488 -0.000167228 54 8 -0.000211704 -0.000057756 0.000253121 55 1 0.000229908 0.000099039 -0.000321721 56 8 0.000335964 0.000231128 0.000487090 57 1 -0.000241644 -0.000047300 -0.000147419 58 6 0.000006793 0.000148944 0.000226217 59 8 0.000176191 -0.000053477 0.000183043 60 8 0.000030900 0.000108793 -0.000428001 61 6 -0.000033320 0.000099784 -0.000039905 62 1 0.000082478 -0.000073181 0.000097447 63 1 -0.000005640 -0.000070911 -0.000089248 64 1 -0.000121084 -0.000024859 0.000005586 65 6 0.000631342 -0.000489119 -0.000341258 66 6 0.000285368 0.000030429 -0.000078189 67 6 0.000218400 0.000044771 -0.000278597 68 6 0.000358645 -0.000224112 -0.000576670 69 6 -0.000523012 -0.000219864 0.000263556 70 1 -0.000132197 0.000281187 -0.000036654 71 1 -0.000247889 0.000021974 0.000058819 72 1 0.000120041 -0.000059127 0.000096519 73 1 -0.000022167 0.000045868 0.000122917 74 1 -0.000134754 -0.000055926 0.000011679 75 8 -0.000259193 0.000213899 0.000030869 76 8 0.000187492 0.000194164 0.000139075 77 1 -0.000359925 -0.000018731 0.000023676 78 8 -0.000298411 0.000057928 0.000645491 79 1 0.000157168 -0.000103041 -0.000323486 80 8 -0.000628336 0.000445076 0.000135269 81 1 0.000206705 -0.000108894 -0.000040165 82 6 0.001216862 -0.000371440 -0.000359961 83 8 -0.000361111 -0.000085551 0.000282687 84 8 -0.000762643 0.000373253 0.000408133 85 1 0.000003298 -0.000409911 -0.000068830 86 6 -0.000158859 0.000178356 -0.000250713 87 1 0.000103349 0.000016350 0.000042499 88 1 -0.000088615 -0.000011280 0.000018158 89 1 0.000045289 -0.000121047 -0.000059682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454900 RMS 0.000367296 Leave Link 716 at Thu Mar 27 11:54:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002006951 RMS 0.000248591 Search for a local minimum. Step number 22 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24859D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -6.63D-05 DEPred=-8.64D-05 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.5129D+00 5.2324D-01 Trust test= 7.68D-01 RLast= 1.74D-01 DXMaxT set to 9.00D-01 ITU= 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00060 0.00247 0.00346 0.00380 0.00452 Eigenvalues --- 0.00492 0.00537 0.00554 0.00575 0.00705 Eigenvalues --- 0.00757 0.00849 0.00992 0.01039 0.01080 Eigenvalues --- 0.01199 0.01272 0.01282 0.01324 0.01348 Eigenvalues --- 0.01401 0.01427 0.01448 0.01473 0.01502 Eigenvalues --- 0.01527 0.01536 0.01552 0.01579 0.01634 Eigenvalues --- 0.01675 0.01720 0.01863 0.01983 0.02073 Eigenvalues --- 0.02189 0.02213 0.02272 0.02408 0.02607 Eigenvalues --- 0.02899 0.03070 0.03191 0.03342 0.03678 Eigenvalues --- 0.03777 0.03818 0.03940 0.04020 0.04328 Eigenvalues --- 0.04452 0.04500 0.04560 0.04604 0.04716 Eigenvalues --- 0.04774 0.04797 0.04846 0.04928 0.04980 Eigenvalues --- 0.05042 0.05077 0.05143 0.05190 0.05230 Eigenvalues --- 0.05289 0.05387 0.05504 0.05585 0.05786 Eigenvalues --- 0.05862 0.05995 0.06028 0.06128 0.06308 Eigenvalues --- 0.06454 0.06516 0.06774 0.06826 0.06867 Eigenvalues --- 0.06992 0.07089 0.07153 0.07163 0.07274 Eigenvalues --- 0.07376 0.07507 0.07577 0.07769 0.07840 Eigenvalues --- 0.07969 0.08390 0.08640 0.09289 0.09356 Eigenvalues --- 0.09555 0.09630 0.10082 0.10237 0.10254 Eigenvalues --- 0.10663 0.10703 0.10705 0.10711 0.11225 Eigenvalues --- 0.11532 0.11975 0.12749 0.13224 0.13517 Eigenvalues --- 0.14267 0.15723 0.15741 0.15839 0.15907 Eigenvalues --- 0.15927 0.15942 0.15983 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16011 0.16015 0.16026 0.16050 0.16075 Eigenvalues --- 0.16161 0.16342 0.16419 0.16905 0.17202 Eigenvalues --- 0.17472 0.17684 0.17974 0.18545 0.18833 Eigenvalues --- 0.19095 0.19271 0.19545 0.19752 0.20391 Eigenvalues --- 0.20437 0.20701 0.21536 0.21573 0.21859 Eigenvalues --- 0.22700 0.23671 0.23794 0.24334 0.24867 Eigenvalues --- 0.24972 0.24986 0.24996 0.25001 0.25045 Eigenvalues --- 0.25074 0.25215 0.25636 0.25833 0.26325 Eigenvalues --- 0.26446 0.26683 0.26826 0.27120 0.27420 Eigenvalues --- 0.27494 0.27597 0.27657 0.27935 0.28088 Eigenvalues --- 0.28222 0.28435 0.28937 0.30065 0.30335 Eigenvalues --- 0.30390 0.30443 0.30490 0.30580 0.30586 Eigenvalues --- 0.30670 0.30723 0.30776 0.30793 0.30841 Eigenvalues --- 0.30934 0.30973 0.31028 0.31038 0.31071 Eigenvalues --- 0.31094 0.31195 0.31520 0.31646 0.31774 Eigenvalues --- 0.31790 0.31806 0.31895 0.31942 0.31952 Eigenvalues --- 0.31958 0.32159 0.32360 0.32504 0.33179 Eigenvalues --- 0.33524 0.34046 0.37157 0.38112 0.38705 Eigenvalues --- 0.39454 0.40505 0.40663 0.40702 0.40786 Eigenvalues --- 0.40988 0.41392 0.41604 0.41699 0.41758 Eigenvalues --- 0.42344 0.42600 0.42734 0.43056 0.43302 Eigenvalues --- 0.43342 0.43584 0.43818 0.44261 0.44683 Eigenvalues --- 0.45049 0.45704 0.46066 0.46927 0.51623 Eigenvalues --- 0.52260 0.52505 0.53272 0.53330 0.53361 Eigenvalues --- 0.53445 0.53490 0.53784 0.53838 0.53893 Eigenvalues --- 0.54024 0.54238 0.54291 0.55609 0.59726 Eigenvalues --- 0.67284 0.73604 0.88499 0.89579 0.90502 Eigenvalues --- 0.94079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.65067935D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.30D-05 SmlDif= 1.00D-05 RMS Error= 0.5559698541D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.00901 0.27269 -0.13823 -0.20985 0.06637 Iteration 1 RMS(Cart)= 0.03887483 RMS(Int)= 0.00027637 Iteration 2 RMS(Cart)= 0.00062511 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001295 ITry= 1 IFail=0 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 9.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53563 -0.00035 0.00017 -0.00018 -0.00001 2.53562 R2 2.60295 0.00045 -0.00022 0.00012 -0.00011 2.60284 R3 2.84869 -0.00004 -0.00001 0.00010 0.00009 2.84878 R4 2.89858 0.00003 0.00000 0.00021 0.00021 2.89878 R5 2.06185 -0.00021 0.00046 -0.00011 0.00036 2.06221 R6 2.69665 -0.00018 0.00073 0.00110 0.00183 2.69848 R7 2.68045 0.00026 -0.00039 -0.00058 -0.00097 2.67948 R8 2.91257 -0.00001 0.00006 0.00011 0.00017 2.91274 R9 2.07327 -0.00009 0.00021 -0.00012 0.00009 2.07336 R10 2.66273 -0.00003 -0.00017 -0.00017 -0.00034 2.66240 R11 2.84654 -0.00003 0.00006 0.00028 0.00034 2.84688 R12 2.07681 -0.00016 0.00043 -0.00007 0.00036 2.07717 R13 2.68571 -0.00010 -0.00027 -0.00060 -0.00087 2.68483 R14 2.04928 -0.00011 0.00019 -0.00002 0.00017 2.04945 R15 2.71915 0.00017 0.00036 0.00078 0.00114 2.72029 R16 1.83711 -0.00006 -0.00010 -0.00021 -0.00031 1.83680 R17 1.83558 0.00000 -0.00003 0.00002 -0.00002 1.83556 R18 2.54973 0.00049 0.00027 0.00073 0.00100 2.55073 R19 2.28691 -0.00078 0.00032 -0.00035 -0.00003 2.28688 R20 2.71479 0.00016 0.00010 0.00047 0.00058 2.71536 R21 2.06357 -0.00012 0.00021 -0.00021 0.00000 2.06357 R22 2.06577 -0.00007 0.00025 0.00007 0.00032 2.06610 R23 2.06287 -0.00023 0.00023 -0.00027 -0.00004 2.06283 R24 2.88600 -0.00024 -0.00018 -0.00071 -0.00089 2.88512 R25 2.07542 -0.00032 0.00036 -0.00022 0.00014 2.07556 R26 2.70496 -0.00045 0.00004 -0.00083 -0.00077 2.70419 R27 2.89622 -0.00046 0.00017 0.00017 0.00033 2.89656 R28 2.91124 -0.00053 -0.00028 -0.00141 -0.00168 2.90956 R29 2.06843 -0.00030 0.00038 -0.00045 -0.00007 2.06836 R30 2.66851 -0.00090 0.00049 -0.00009 0.00043 2.66893 R31 2.70313 -0.00022 -0.00027 0.00072 0.00045 2.70359 R32 2.92181 0.00037 -0.00029 0.00015 -0.00016 2.92165 R33 2.07466 -0.00028 0.00035 -0.00021 0.00014 2.07479 R34 2.68638 -0.00123 -0.00005 -0.00162 -0.00167 2.68471 R35 2.97672 0.00059 -0.00028 0.00031 0.00001 2.97673 R36 2.07443 -0.00016 0.00045 0.00015 0.00060 2.07503 R37 2.66349 0.00087 -0.00033 0.00086 0.00053 2.66402 R38 2.06332 -0.00026 0.00028 -0.00034 -0.00006 2.06326 R39 2.71386 -0.00071 0.00049 0.00085 0.00134 2.71520 R40 1.85378 -0.00079 0.00029 0.00000 0.00029 1.85407 R41 1.83809 0.00043 -0.00017 0.00017 0.00000 1.83808 R42 2.52249 -0.00067 0.00058 -0.00009 0.00049 2.52298 R43 2.28871 0.00013 0.00010 -0.00006 0.00003 2.28874 R44 1.85924 -0.00001 -0.00010 0.00009 -0.00001 1.85922 R45 2.89983 -0.00066 -0.00009 -0.00071 -0.00080 2.89904 R46 2.07573 -0.00011 0.00027 -0.00009 0.00018 2.07591 R47 2.69570 -0.00008 0.00020 0.00035 0.00054 2.69624 R48 2.87299 0.00017 -0.00037 0.00007 -0.00031 2.87269 R49 2.94173 -0.00032 0.00081 -0.00035 0.00046 2.94219 R50 2.06487 -0.00008 0.00033 0.00011 0.00045 2.06532 R51 2.68934 0.00080 0.00008 0.00044 0.00052 2.68986 R52 2.65978 0.00002 -0.00003 -0.00088 -0.00091 2.65887 R53 2.90773 0.00025 -0.00022 -0.00019 -0.00040 2.90733 R54 2.07595 -0.00019 0.00030 -0.00020 0.00010 2.07605 R55 2.67529 -0.00007 -0.00029 -0.00047 -0.00076 2.67453 R56 2.97104 0.00033 -0.00032 0.00028 -0.00005 2.97099 R57 2.06564 -0.00010 0.00044 -0.00003 0.00041 2.06605 R58 2.69946 -0.00034 0.00013 0.00016 0.00029 2.69976 R59 2.05569 0.00018 0.00015 -0.00033 -0.00017 2.05552 R60 2.70753 0.00041 -0.00015 -0.00041 -0.00056 2.70697 R61 1.84392 -0.00025 0.00020 -0.00004 0.00016 1.84407 R62 1.84567 -0.00004 0.00013 0.00039 0.00052 1.84619 R63 2.52437 -0.00021 0.00031 -0.00028 0.00003 2.52439 R64 2.29848 -0.00025 0.00023 -0.00004 0.00019 2.29867 R65 2.72960 -0.00010 -0.00004 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-0.46690 D209 1.19958 0.00017 0.00100 0.00330 0.00430 1.20388 D210 -0.92065 0.00012 0.00203 0.00520 0.00722 -0.91343 D211 -2.96620 0.00021 0.00074 0.00353 0.00427 -2.96192 D212 0.69615 0.00003 -0.01632 -0.01347 -0.02979 0.66636 D213 2.82316 0.00025 -0.01604 -0.01233 -0.02837 2.79479 D214 -1.40120 0.00030 -0.01593 -0.01230 -0.02822 -1.42943 D215 -0.59110 0.00000 0.00073 0.00224 0.00297 -0.58812 D216 1.45397 -0.00011 0.00100 0.00125 0.00226 1.45623 D217 -2.80282 -0.00032 0.00068 0.00046 0.00114 -2.80168 D218 1.51140 0.00011 0.00138 0.00287 0.00425 1.51565 D219 -2.72672 0.00000 0.00165 0.00188 0.00353 -2.72318 D220 -0.70032 -0.00022 0.00133 0.00109 0.00242 -0.69791 D221 -2.68791 0.00022 0.00179 0.00460 0.00640 -2.68151 D222 -0.64284 0.00011 0.00206 0.00361 0.00568 -0.63716 D223 1.38356 -0.00010 0.00174 0.00282 0.00456 1.38812 D224 1.69450 0.00015 0.02597 0.04557 0.07154 1.76605 D225 -2.47083 0.00022 0.02564 0.04466 0.07030 -2.40053 D226 -0.39764 0.00025 0.02636 0.04664 0.07299 -0.32465 D227 -1.08541 0.00003 -0.00073 0.00065 -0.00007 -1.08548 D228 1.00196 0.00009 -0.00089 0.00061 -0.00028 1.00168 D229 3.10151 -0.00009 -0.00092 0.00020 -0.00072 3.10079 D230 -3.12107 0.00007 -0.00113 0.00130 0.00017 -3.12090 D231 -1.03370 0.00012 -0.00129 0.00126 -0.00003 -1.03373 D232 1.06585 -0.00006 -0.00132 0.00085 -0.00047 1.06537 D233 1.13442 0.00006 -0.00080 0.00124 0.00044 1.13486 D234 -3.06139 0.00012 -0.00096 0.00119 0.00023 -3.06116 D235 -0.96185 -0.00006 -0.00099 0.00078 -0.00021 -0.96206 D236 0.97159 0.00016 0.00457 0.01384 0.01841 0.99000 D237 -1.23319 0.00003 0.00413 0.01241 0.01654 -1.21664 D238 3.00545 0.00002 0.00441 0.01288 0.01729 3.02274 D239 3.12995 -0.00033 0.00003 -0.00655 -0.00651 3.12344 D240 -0.00220 0.00023 0.00118 0.00415 0.00533 0.00313 D241 -0.98823 0.00008 -0.00212 -0.00041 -0.00253 -0.99075 D242 1.12242 0.00003 -0.00187 -0.00042 -0.00229 1.12013 D243 -3.07884 0.00003 -0.00189 -0.00042 -0.00232 -3.08116 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.188895 0.001800 NO RMS Displacement 0.038711 0.001200 NO Predicted change in Energy=-7.304479D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:54:31 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.324315 -0.283306 -0.347679 2 6 0 5.520469 0.211803 1.131458 3 6 0 5.899998 1.694442 1.027515 4 6 0 6.359671 2.027057 -0.405608 5 6 0 7.245479 0.925044 -0.925676 6 1 0 6.741087 1.868262 1.710268 7 1 0 5.468208 2.120172 -1.041881 8 1 0 7.845874 1.112235 -1.809231 9 1 0 5.268339 -0.069699 2.155207 10 8 0 6.583228 -0.662240 0.749742 11 8 0 4.397385 0.036470 0.283854 12 8 0 4.847329 2.508004 1.491138 13 1 0 4.053878 2.265860 0.984605 14 8 0 6.982306 3.300856 -0.496715 15 1 0 7.824444 3.253670 -0.014976 16 6 0 8.242451 -1.339768 -0.907596 17 8 0 8.655878 -2.360397 -0.127002 18 8 0 8.588055 -1.299108 -2.066650 19 6 0 8.702068 -2.307939 1.308206 20 1 0 9.501566 -2.995592 1.591724 21 1 0 8.941077 -1.303868 1.668886 22 1 0 7.755626 -2.635518 1.742419 23 6 0 2.278132 -0.816595 1.062944 24 6 0 1.263394 -0.484734 -1.119327 25 6 0 1.919838 -1.853458 -1.376742 26 6 0 3.408810 -1.828272 -0.961219 27 6 0 3.632038 -1.170971 0.452793 28 1 0 1.726236 -1.749133 1.242194 29 1 0 1.902258 -2.031749 -2.459960 30 1 0 3.717598 -2.880300 -0.901079 31 1 0 4.173600 -1.853957 1.110311 32 1 0 1.646511 0.227119 -1.857221 33 8 0 1.558326 0.030777 0.162063 34 8 0 -0.150772 -0.470434 -1.335585 35 8 0 1.279022 -2.911404 -0.677844 36 1 0 0.468098 -3.142948 -1.179253 37 8 0 4.134754 -1.167917 -1.973295 38 1 0 4.641401 -0.457848 -1.542943 39 6 0 2.378524 -0.073556 2.399831 40 8 0 1.505960 0.918746 2.590811 41 8 0 3.172474 -0.416665 3.247655 42 6 0 -2.125191 0.201297 -0.180700 43 6 0 -3.838885 -0.992776 -1.279110 44 6 0 -3.232087 -2.225782 -0.547292 45 6 0 -1.695357 -2.255029 -0.614832 46 6 0 -1.032053 -0.871016 -0.273823 47 1 0 -2.728438 0.004253 0.715975 48 1 0 -3.598150 -3.127713 -1.056641 49 1 0 -1.372660 -2.995473 0.122001 50 1 0 -0.493533 -0.920290 0.669964 51 1 0 -4.075238 -1.228561 -2.319789 52 8 0 -2.933505 0.103140 -1.352332 53 8 0 -4.997052 -0.602023 -0.582225 54 8 0 -3.577263 -2.248427 0.825085 55 1 0 -4.549772 -2.319049 0.863849 56 8 0 -1.264198 -2.719276 -1.895307 57 1 0 -0.963712 -1.922973 -2.374957 58 6 0 -1.534253 1.591974 -0.014275 59 8 0 -2.078083 2.504673 -0.824047 60 8 0 -0.687619 1.842396 0.822470 61 6 0 -1.552071 3.843566 -0.693899 62 1 0 -2.085854 4.434350 -1.437910 63 1 0 -1.731555 4.226162 0.313774 64 1 0 -0.478423 3.847364 -0.894768 65 6 0 -7.410390 -0.465813 -0.409357 66 6 0 -6.901783 1.697479 0.457760 67 6 0 -6.089278 2.164568 -0.787398 68 6 0 -6.129920 1.119047 -1.912750 69 6 0 -6.173114 -0.309363 -1.345894 70 1 0 -8.218078 -0.920822 -0.994812 71 1 0 -5.047598 2.335517 -0.489411 72 1 0 -7.062035 1.284812 -2.464449 73 1 0 -6.243473 -1.023252 -2.174489 74 1 0 -6.251316 1.203701 1.188254 75 8 0 -7.919033 0.769963 0.036626 76 8 0 -7.509617 2.763203 1.082252 77 1 0 -7.803387 3.343786 0.352547 78 8 0 -6.661114 3.374499 -1.304669 79 1 0 -6.118202 4.119259 -1.008481 80 8 0 -5.085155 1.285669 -2.851624 81 1 0 -4.236248 1.252527 -2.371165 82 6 0 -7.107941 -1.465973 0.722491 83 8 0 -7.443175 -1.000101 1.926587 84 8 0 -6.634360 -2.570915 0.521745 85 1 0 0.943678 1.068674 1.797504 86 6 0 -7.210463 -1.891919 3.035767 87 1 0 -7.736235 -2.836569 2.879547 88 1 0 -6.140466 -2.086950 3.148639 89 1 0 -7.598560 -1.368916 3.909247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1332676 0.0228716 0.0218862 Leave Link 202 at Thu Mar 27 11:54:31 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7791.7142546134 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:54:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.05D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 733 733 733 734 734 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:54:34 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:54:34 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.002251 0.002875 0.000650 Rot= 1.000000 0.000235 -0.000082 -0.000083 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86187209654 Leave Link 401 at Thu Mar 27 11:54:40 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95772707754 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95772707754 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 2.58D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.350 Goal= None Shift= 0.000 GapD= 1.350 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.07D-04 MaxDP=1.10D-02 OVMax= 8.22D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.07D-04 CP: 1.00D+00 E= -2856.96241991308 Delta-E= -0.004692835544 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96241991308 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 2.58D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.579D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.578D-01 0.106D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=1.27D-03 DE=-4.69D-03 OVMax= 1.82D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 1.08D+00 E= -2856.96242131224 Delta-E= -0.000001399163 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96242131224 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-05 BMatP= 5.01D-05 IDIUse=3 WtCom= 4.45D-01 WtEn= 5.55D-01 Coeff-Com: -0.489D-01 0.647D+00 0.402D+00 Coeff-En: 0.000D+00 0.493D+00 0.507D+00 Coeff: -0.217D-01 0.561D+00 0.460D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=9.31D-04 DE=-1.40D-06 OVMax= 1.45D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.53D-06 CP: 1.00D+00 1.09D+00 4.12D-01 E= -2856.96247986994 Delta-E= -0.000058557698 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96247986994 IErMin= 4 ErrMin= 7.78D-05 ErrMax= 7.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 5.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.217D+00 0.290D+00 0.512D+00 Coeff: -0.191D-01 0.217D+00 0.290D+00 0.512D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=4.42D-04 DE=-5.86D-05 OVMax= 6.39D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96250186176 Delta-E= -0.000021991815 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96250186176 IErMin= 1 ErrMin= 7.27D-05 ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-06 BMatP= 7.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=4.42D-04 DE=-2.20D-05 OVMax= 5.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96250454106 Delta-E= -0.000002679300 Rises=F Damp=F DIIS: error= 6.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96250454106 IErMin= 2 ErrMin= 6.66D-05 ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-06 BMatP= 7.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D+00 0.555D+00 Coeff: 0.445D+00 0.555D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=4.71D-04 DE=-2.68D-06 OVMax= 6.50D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.03D-06 CP: 1.00D+00 9.81D-01 E= -2856.96250619872 Delta-E= -0.000001657658 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96250619872 IErMin= 3 ErrMin= 5.65D-05 ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-06 BMatP= 5.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.827D-02 0.440D+00 0.552D+00 Coeff: 0.827D-02 0.440D+00 0.552D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.36D-04 DE=-1.66D-06 OVMax= 3.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 9.98D-01 5.66D-01 E= -2856.96250892421 Delta-E= -0.000002725492 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96250892421 IErMin= 4 ErrMin= 6.15D-06 ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 3.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.262D+00 0.345D+00 0.399D+00 Coeff: -0.576D-02 0.262D+00 0.345D+00 0.399D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=3.54D-05 DE=-2.73D-06 OVMax= 3.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 9.99D-01 5.73D-01 4.52D-01 E= -2856.96250901662 Delta-E= -0.000000092414 Rises=F Damp=F DIIS: error= 9.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96250901662 IErMin= 5 ErrMin= 9.72D-07 ErrMax= 9.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.120D+00 0.159D+00 0.198D+00 0.526D+00 Coeff: -0.299D-02 0.120D+00 0.159D+00 0.198D+00 0.526D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=5.94D-06 DE=-9.24D-08 OVMax= 9.36D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 9.99D-01 5.73D-01 4.59D-01 8.42D-01 E= -2856.96250901758 Delta-E= -0.000000000960 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96250901758 IErMin= 6 ErrMin= 5.98D-07 ErrMax= 5.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-03 0.249D-01 0.331D-01 0.477D-01 0.340D+00 0.554D+00 Coeff: -0.754D-03 0.249D-01 0.331D-01 0.477D-01 0.340D+00 0.554D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=2.83D-06 DE=-9.60D-10 OVMax= 3.57D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 9.99D-01 5.73D-01 4.60D-01 8.91D-01 CP: 7.16D-01 E= -2856.96250901724 Delta-E= 0.000000000344 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96250901758 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-04-0.249D-02-0.321D-02-0.117D-03 0.133D+00 0.344D+00 Coeff-Com: 0.530D+00 Coeff: -0.252D-04-0.249D-02-0.321D-02-0.117D-03 0.133D+00 0.344D+00 Coeff: 0.530D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=9.35D-07 DE= 3.44D-10 OVMax= 1.07D-06 SCF Done: E(RB3LYP) = -2856.96250902 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0086 KE= 2.832463987927D+03 PE=-2.227472688658D+04 EE= 8.793586135021D+03 Leave Link 502 at Thu Mar 27 11:57:34 2014, MaxMem= 1048576000 cpu: 1391.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 11:57:35 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 11:57:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 11:58:30 2014, MaxMem= 1048576000 cpu: 438.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.58506605D+00 3.85570256D-01 5.41156542D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831414 0.000759980 -0.000326943 2 6 0.000615839 -0.000374221 0.000476677 3 6 -0.000064950 -0.000071653 0.000041347 4 6 -0.000116672 -0.000064621 -0.000103228 5 6 0.000363831 -0.000259293 0.000186246 6 1 -0.000068002 -0.000143199 -0.000034585 7 1 0.000192610 0.000013564 0.000195408 8 1 -0.000275784 0.000086262 0.000029533 9 1 -0.000056222 0.000081723 -0.000346184 10 8 -0.000465938 0.000312630 0.000273075 11 8 -0.000477627 -0.000105678 -0.000299676 12 8 0.000073286 0.000285033 -0.000179682 13 1 0.000018244 -0.000206095 0.000097528 14 8 0.000143533 0.000075686 -0.000132001 15 1 -0.000083278 -0.000009610 0.000154296 16 6 -0.001709711 -0.000291461 -0.001134308 17 8 0.000738804 -0.000027481 -0.000017796 18 8 0.000394252 -0.000137706 0.001023656 19 6 -0.000215622 0.000168009 0.000246418 20 1 -0.000057548 0.000123965 -0.000065471 21 1 0.000016367 -0.000125300 0.000002355 22 1 0.000169831 0.000025012 -0.000234882 23 6 -0.000502340 0.000821501 -0.000028756 24 6 0.001108368 -0.000162170 0.000846386 25 6 -0.000183393 -0.000961405 0.000516607 26 6 0.000088666 -0.001224405 0.000246363 27 6 -0.000060421 -0.000025403 0.000766383 28 1 0.000449729 0.000235766 0.000184506 29 1 -0.000145696 0.000021531 0.000295380 30 1 0.000375885 0.000390455 -0.000300779 31 1 -0.000393655 0.000126129 -0.000049592 32 1 -0.000584328 0.000112339 0.000395675 33 8 -0.000158829 -0.000249564 -0.000816436 34 8 -0.001023033 0.000093907 0.000137772 35 8 -0.001393577 0.000280809 -0.000647388 36 1 0.001135280 0.000610268 -0.000114824 37 8 -0.000590427 0.000551089 -0.001158117 38 1 0.000702631 -0.000103178 0.000287162 39 6 -0.001262437 -0.000324607 0.000250306 40 8 0.000587161 0.000062848 -0.000298222 41 8 0.000229022 0.000012493 -0.000180743 42 6 0.001081168 -0.000803585 -0.000577403 43 6 -0.000287065 -0.000636365 0.000159865 44 6 -0.000370079 0.000382878 -0.000469710 45 6 0.000196396 -0.001008788 0.000070177 46 6 0.000881141 0.000503535 -0.000341552 47 1 -0.000259197 0.000253656 -0.000272313 48 1 0.000010081 0.000176333 0.000157655 49 1 -0.000304571 0.000042497 -0.000119515 50 1 0.000217205 -0.000101179 0.000144945 51 1 0.000080859 -0.000056687 0.000204110 52 8 0.000101120 0.000435798 0.000587684 53 8 -0.000029567 -0.000172866 -0.000274054 54 8 -0.000018387 -0.000175225 0.000540238 55 1 0.000344458 0.000082800 -0.000416164 56 8 0.000679646 0.000900331 0.000588076 57 1 -0.000193340 -0.000361870 -0.000116257 58 6 -0.000101157 0.000253228 0.000910100 59 8 0.000308415 0.000068912 -0.000019480 60 8 -0.000174455 0.000119496 -0.000707143 61 6 -0.000045638 0.000077183 -0.000024614 62 1 0.000120240 -0.000057375 0.000114958 63 1 0.000005784 -0.000089284 -0.000102076 64 1 -0.000146246 -0.000009273 0.000009672 65 6 0.001121850 -0.000253283 -0.000569365 66 6 0.000246978 -0.000213520 -0.000313838 67 6 0.000055935 0.000119991 -0.000179205 68 6 0.000350028 -0.000342698 -0.000606157 69 6 -0.000826322 -0.000067929 0.000161570 70 1 -0.000093461 0.000304934 0.000064750 71 1 -0.000276568 -0.000000930 0.000075026 72 1 0.000177612 0.000026352 0.000120405 73 1 0.000008183 0.000066369 0.000240124 74 1 -0.000184009 0.000002405 -0.000035794 75 8 -0.000260029 0.000347308 0.000157660 76 8 0.000254659 0.000309679 0.000167235 77 1 -0.000403639 -0.000057631 0.000084494 78 8 -0.000253263 -0.000097667 0.000625869 79 1 0.000183902 -0.000068643 -0.000275736 80 8 -0.000414122 0.000264430 0.000035469 81 1 0.000129777 0.000036354 0.000066348 82 6 -0.000069177 -0.001043236 -0.000492831 83 8 0.000032017 0.000053950 0.000372797 84 8 -0.000226512 0.000768156 0.000517324 85 1 0.000091000 -0.000438882 -0.000162371 86 6 -0.000179385 0.000231453 -0.000307219 87 1 0.000126762 0.000030366 0.000044520 88 1 -0.000099505 -0.000028272 0.000032061 89 1 0.000065220 -0.000157156 -0.000053800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709711 RMS 0.000419408 Leave Link 716 at Thu Mar 27 11:58:30 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002299097 RMS 0.000292476 Search for a local minimum. Step number 23 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29248D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -8.25D-05 DEPred=-7.30D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.5129D+00 6.1725D-01 Trust test= 1.13D+00 RLast= 2.06D-01 DXMaxT set to 9.00D-01 ITU= 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 ITU= -1 1 0 Eigenvalues --- 0.00039 0.00222 0.00344 0.00375 0.00448 Eigenvalues --- 0.00491 0.00506 0.00537 0.00570 0.00712 Eigenvalues --- 0.00754 0.00842 0.00997 0.01065 0.01105 Eigenvalues --- 0.01216 0.01272 0.01281 0.01327 0.01356 Eigenvalues --- 0.01410 0.01426 0.01433 0.01472 0.01498 Eigenvalues --- 0.01525 0.01545 0.01556 0.01605 0.01635 Eigenvalues --- 0.01681 0.01734 0.01866 0.01983 0.02189 Eigenvalues --- 0.02211 0.02236 0.02327 0.02535 0.02756 Eigenvalues --- 0.02928 0.03114 0.03199 0.03371 0.03678 Eigenvalues --- 0.03776 0.03807 0.03988 0.04023 0.04327 Eigenvalues --- 0.04471 0.04496 0.04545 0.04627 0.04733 Eigenvalues --- 0.04787 0.04819 0.04912 0.04937 0.04979 Eigenvalues --- 0.05057 0.05142 0.05166 0.05216 0.05232 Eigenvalues --- 0.05319 0.05441 0.05518 0.05592 0.05737 Eigenvalues --- 0.05852 0.06002 0.06024 0.06139 0.06375 Eigenvalues --- 0.06475 0.06531 0.06774 0.06826 0.06863 Eigenvalues --- 0.07039 0.07094 0.07131 0.07172 0.07321 Eigenvalues --- 0.07404 0.07496 0.07546 0.07764 0.07825 Eigenvalues --- 0.07957 0.08438 0.08712 0.09338 0.09519 Eigenvalues --- 0.09583 0.09650 0.10084 0.10239 0.10254 Eigenvalues --- 0.10659 0.10706 0.10708 0.10720 0.11256 Eigenvalues --- 0.11521 0.11987 0.12750 0.13220 0.13472 Eigenvalues --- 0.14367 0.15721 0.15742 0.15835 0.15921 Eigenvalues --- 0.15933 0.15960 0.15980 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16009 0.16021 0.16026 0.16053 0.16091 Eigenvalues --- 0.16179 0.16342 0.16420 0.16847 0.17173 Eigenvalues --- 0.17520 0.17897 0.17967 0.18608 0.18867 Eigenvalues --- 0.19097 0.19279 0.19602 0.19770 0.20350 Eigenvalues --- 0.20431 0.20663 0.21491 0.21565 0.21925 Eigenvalues --- 0.22656 0.23731 0.23847 0.24313 0.24882 Eigenvalues --- 0.24968 0.24995 0.24997 0.25027 0.25048 Eigenvalues --- 0.25157 0.25213 0.25695 0.25831 0.26337 Eigenvalues --- 0.26479 0.26737 0.26963 0.27183 0.27413 Eigenvalues --- 0.27457 0.27505 0.27883 0.27929 0.28080 Eigenvalues --- 0.28258 0.28409 0.28781 0.30138 0.30343 Eigenvalues --- 0.30379 0.30441 0.30496 0.30566 0.30584 Eigenvalues --- 0.30680 0.30726 0.30776 0.30793 0.30841 Eigenvalues --- 0.30942 0.30974 0.31029 0.31042 0.31070 Eigenvalues --- 0.31096 0.31187 0.31529 0.31648 0.31774 Eigenvalues --- 0.31784 0.31805 0.31895 0.31942 0.31950 Eigenvalues --- 0.31955 0.32118 0.32348 0.32485 0.33481 Eigenvalues --- 0.34009 0.34284 0.37154 0.38279 0.38718 Eigenvalues --- 0.39668 0.40460 0.40676 0.40736 0.40787 Eigenvalues --- 0.40996 0.41477 0.41552 0.41671 0.41746 Eigenvalues --- 0.42315 0.42587 0.42812 0.43062 0.43306 Eigenvalues --- 0.43507 0.43685 0.43801 0.44231 0.44678 Eigenvalues --- 0.45171 0.45993 0.46145 0.46819 0.51750 Eigenvalues --- 0.52121 0.52503 0.53165 0.53359 0.53385 Eigenvalues --- 0.53435 0.53489 0.53788 0.53837 0.53892 Eigenvalues --- 0.53971 0.54139 0.54264 0.55270 0.60302 Eigenvalues --- 0.67343 0.80351 0.88754 0.89668 0.90450 Eigenvalues --- 1.04427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.77027928D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.88D-05 SmlDif= 1.00D-05 RMS Error= 0.7446925534D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.43530 0.17640 -0.33324 -0.42282 0.14435 Iteration 1 RMS(Cart)= 0.08396709 RMS(Int)= 0.00120044 Iteration 2 RMS(Cart)= 0.00284652 RMS(Int)= 0.00005819 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00005811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005811 ITry= 1 IFail=0 DXMaxC= 3.74D-01 DCOld= 1.00D+10 DXMaxT= 9.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53562 -0.00035 0.00022 -0.00031 -0.00009 2.53553 R2 2.60284 0.00044 -0.00043 0.00034 -0.00009 2.60275 R3 2.84878 -0.00015 0.00007 -0.00059 -0.00052 2.84826 R4 2.89878 0.00001 0.00015 0.00028 0.00042 2.89921 R5 2.06221 -0.00033 0.00069 0.00048 0.00117 2.06337 R6 2.69848 -0.00046 0.00237 0.00124 0.00362 2.70210 R7 2.67948 0.00046 -0.00127 -0.00023 -0.00150 2.67797 R8 2.91274 -0.00005 0.00021 0.00022 0.00043 2.91317 R9 2.07336 -0.00010 0.00023 0.00041 0.00064 2.07400 R10 2.66240 -0.00005 -0.00042 -0.00048 -0.00090 2.66150 R11 2.84688 -0.00009 0.00041 -0.00002 0.00039 2.84728 R12 2.07717 -0.00027 0.00074 0.00041 0.00115 2.07832 R13 2.68483 0.00008 -0.00103 -0.00072 -0.00176 2.68308 R14 2.04945 -0.00016 0.00033 0.00021 0.00054 2.04999 R15 2.72029 0.00008 0.00137 0.00119 0.00255 2.72285 R16 1.83680 -0.00001 -0.00035 -0.00030 -0.00065 1.83615 R17 1.83556 0.00000 -0.00004 -0.00006 -0.00009 1.83547 R18 2.55073 0.00004 0.00095 0.00134 0.00228 2.55302 R19 2.28688 -0.00087 0.00029 0.00006 0.00035 2.28723 R20 2.71536 -0.00005 0.00058 0.00050 0.00107 2.71644 R21 2.06357 -0.00014 0.00018 0.00021 0.00038 2.06395 R22 2.06610 -0.00011 0.00058 0.00041 0.00100 2.06709 R23 2.06283 -0.00025 0.00021 0.00006 0.00027 2.06310 R24 2.88512 0.00007 -0.00090 -0.00024 -0.00116 2.88396 R25 2.07556 -0.00040 0.00053 0.00025 0.00077 2.07633 R26 2.70419 -0.00047 -0.00079 -0.00104 -0.00176 2.70243 R27 2.89656 -0.00070 0.00027 -0.00018 0.00009 2.89665 R28 2.90956 -0.00028 -0.00161 -0.00133 -0.00292 2.90664 R29 2.06836 -0.00040 0.00029 -0.00003 0.00026 2.06862 R30 2.66893 -0.00133 0.00069 -0.00021 0.00060 2.66953 R31 2.70359 -0.00055 0.00048 0.00077 0.00124 2.70483 R32 2.92165 0.00012 -0.00025 -0.00066 -0.00097 2.92067 R33 2.07479 -0.00029 0.00044 0.00030 0.00074 2.07554 R34 2.68471 -0.00092 -0.00155 -0.00225 -0.00380 2.68091 R35 2.97673 0.00081 -0.00038 0.00066 0.00016 2.97688 R36 2.07503 -0.00028 0.00096 0.00063 0.00158 2.07661 R37 2.66402 0.00089 0.00000 0.00122 0.00122 2.66524 R38 2.06326 -0.00030 0.00022 0.00008 0.00029 2.06355 R39 2.71520 -0.00099 0.00211 0.00039 0.00250 2.71770 R40 1.85407 -0.00102 0.00063 -0.00039 0.00024 1.85431 R41 1.83808 0.00042 -0.00020 0.00017 -0.00004 1.83805 R42 2.52298 -0.00079 0.00097 0.00035 0.00133 2.52431 R43 2.28874 0.00002 0.00007 0.00041 0.00048 2.28922 R44 1.85922 0.00001 -0.00005 -0.00004 -0.00009 1.85913 R45 2.89904 -0.00041 -0.00048 -0.00116 -0.00164 2.89740 R46 2.07591 -0.00013 0.00042 0.00047 0.00090 2.07681 R47 2.69624 -0.00019 0.00050 0.00045 0.00094 2.69718 R48 2.87269 0.00034 -0.00057 -0.00014 -0.00072 2.87197 R49 2.94219 -0.00006 0.00171 -0.00025 0.00145 2.94364 R50 2.06532 -0.00020 0.00070 0.00059 0.00130 2.06661 R51 2.68986 0.00071 0.00035 0.00097 0.00131 2.69117 R52 2.65887 0.00032 -0.00083 -0.00028 -0.00111 2.65776 R53 2.90733 0.00026 -0.00063 -0.00012 -0.00075 2.90658 R54 2.07605 -0.00022 0.00037 0.00029 0.00066 2.07671 R55 2.67453 0.00005 -0.00104 -0.00039 -0.00143 2.67310 R56 2.97099 -0.00004 -0.00057 0.00079 0.00022 2.97121 R57 2.06605 -0.00020 0.00077 0.00052 0.00130 2.06734 R58 2.69976 -0.00045 0.00051 -0.00029 0.00021 2.69997 R59 2.05552 0.00024 -0.00009 0.00031 0.00022 2.05574 R60 2.70697 0.00052 -0.00067 -0.00006 -0.00073 2.70624 R61 1.84407 -0.00037 0.00031 -0.00009 0.00022 1.84429 R62 1.84619 -0.00030 0.00063 0.00005 0.00068 1.84687 R63 2.52439 -0.00009 0.00028 0.00039 0.00067 2.52506 R64 2.29867 -0.00058 0.00038 0.00019 0.00057 2.29924 R65 2.72950 -0.00010 -0.00008 -0.00029 -0.00036 2.72914 R66 2.05928 -0.00017 0.00032 0.00026 0.00058 2.05987 R67 2.06491 -0.00013 0.00028 0.00022 0.00050 2.06541 R68 2.06412 -0.00014 0.00021 0.00016 0.00037 2.06449 R69 2.94726 -0.00038 0.00155 -0.00014 0.00142 2.94868 R70 2.07195 -0.00009 0.00045 0.00067 0.00112 2.07307 R71 2.66228 0.00026 -0.00102 -0.00027 -0.00128 2.66100 R72 2.91096 0.00011 -0.00063 -0.00067 -0.00130 2.90966 R73 2.94504 -0.00020 -0.00003 -0.00088 -0.00092 2.94411 R74 2.07056 -0.00013 0.00070 0.00070 0.00140 2.07196 R75 2.72044 -0.00020 0.00261 0.00150 0.00411 2.72455 R76 2.60153 0.00038 -0.00273 -0.00133 -0.00406 2.59747 R77 2.90378 0.00024 0.00007 0.00074 0.00080 2.90458 R78 2.07278 -0.00024 -0.00040 -0.00024 -0.00064 2.07214 R79 2.71128 -0.00024 0.00255 0.00119 0.00375 2.71503 R80 2.90523 0.00033 -0.00009 0.00061 0.00052 2.90575 R81 2.07069 -0.00021 0.00027 0.00022 0.00049 2.07117 R82 2.67300 -0.00024 0.00012 -0.00039 -0.00027 2.67273 R83 2.07109 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-2.06836 D101 0.06240 -0.00002 -0.02519 -0.02710 -0.05233 0.01007 D102 2.17999 0.00002 -0.02877 -0.03089 -0.05973 2.12025 D103 2.24347 0.00000 -0.03177 -0.03694 -0.06866 2.17482 D104 -1.96829 -0.00019 -0.02815 -0.03353 -0.06163 -2.02993 D105 0.14929 -0.00014 -0.03172 -0.03732 -0.06904 0.08025 D106 0.12294 -0.00009 -0.03455 -0.04034 -0.07492 0.04802 D107 2.19436 -0.00027 -0.03093 -0.03692 -0.06790 2.12646 D108 -1.97124 -0.00023 -0.03451 -0.04072 -0.07531 -2.04655 D109 2.20909 0.00017 0.02361 0.03609 0.05949 2.26858 D110 0.03278 0.00068 0.02618 0.04246 0.06886 0.10164 D111 -2.06786 0.00028 0.02489 0.03861 0.06349 -2.00438 D112 2.30849 0.00047 -0.00100 0.00131 0.00031 2.30880 D113 -1.90979 0.00055 -0.00087 0.00303 0.00216 -1.90763 D114 0.23504 0.00044 -0.00131 0.00274 0.00143 0.23647 D115 -0.06267 0.00032 0.00894 0.01159 0.02053 -0.04214 D116 3.13255 -0.00002 0.00662 0.00715 0.01377 -3.13686 D117 -2.99654 -0.00006 -0.00343 0.00573 0.00230 -2.99424 D118 1.21060 0.00002 -0.00291 0.00409 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0.00037 -0.45119 D137 -2.58020 -0.00003 0.00245 -0.00059 0.00185 -2.57835 D138 -0.43907 0.00011 0.00214 -0.00001 0.00214 -0.43694 D139 -2.49812 0.00012 0.00169 -0.00098 0.00071 -2.49741 D140 1.65643 0.00015 0.00197 0.00021 0.00218 1.65861 D141 -2.55367 -0.00024 0.00432 -0.00017 0.00415 -2.54952 D142 1.67047 -0.00023 0.00386 -0.00115 0.00272 1.67319 D143 -0.45816 -0.00021 0.00415 0.00005 0.00420 -0.45397 D144 -0.62333 0.00000 -0.00342 0.00113 -0.00229 -0.62562 D145 -2.73499 0.00024 -0.00387 0.00214 -0.00173 -2.73672 D146 1.47476 0.00037 -0.00513 0.00143 -0.00369 1.47107 D147 -2.34572 0.00003 0.00214 -0.00147 0.00067 -2.34505 D148 -0.21873 -0.00003 0.00307 -0.00177 0.00130 -0.21743 D149 1.78931 0.00006 0.00351 -0.00179 0.00171 1.79103 D150 0.81405 -0.00013 -0.00033 0.00005 -0.00028 0.81377 D151 2.90087 0.00009 -0.00120 -0.00037 -0.00157 2.89930 D152 -1.36208 0.00025 -0.00286 -0.00257 -0.00542 -1.36750 D153 2.87650 -0.00018 -0.00082 -0.00002 -0.00084 2.87566 D154 -1.31986 0.00004 -0.00169 -0.00044 -0.00213 -1.32200 D155 0.70037 0.00020 -0.00335 -0.00264 -0.00598 0.69439 D156 -1.33423 -0.00026 0.00033 0.00047 0.00080 -1.33343 D157 0.75259 -0.00003 -0.00054 0.00005 -0.00049 0.75210 D158 2.77282 0.00012 -0.00219 -0.00215 -0.00434 2.76849 D159 1.08179 -0.00011 0.00570 0.00127 0.00696 1.08875 D160 -3.04617 0.00004 0.00537 0.00143 0.00679 -3.03938 D161 -1.01448 -0.00004 0.00676 0.00280 0.00956 -1.00492 D162 -2.19465 0.00024 -0.00051 -0.00143 -0.00195 -2.19660 D163 -0.15633 0.00003 0.00015 -0.00163 -0.00148 -0.15781 D164 1.94814 0.00019 0.00084 -0.00060 0.00024 1.94838 D165 2.03042 0.00019 0.00004 -0.00044 -0.00040 2.03001 D166 -2.21445 -0.00002 0.00070 -0.00063 0.00007 -2.21438 D167 -0.10998 0.00014 0.00140 0.00039 0.00179 -0.10819 D168 -0.02209 0.00039 -0.00003 0.00013 0.00009 -0.02199 D169 2.01623 0.00018 0.00063 -0.00007 0.00057 2.01680 D170 -2.16248 0.00034 0.00132 0.00096 0.00228 -2.16020 D171 1.81708 -0.00016 0.00548 -0.00097 0.00450 1.82158 D172 -0.38477 -0.00010 0.00481 -0.00230 0.00251 -0.38226 D173 -2.45689 -0.00005 0.00449 -0.00272 0.00178 -2.45511 D174 2.75261 -0.00009 -0.00835 -0.01145 -0.01980 2.73281 D175 -1.42702 -0.00018 -0.00869 -0.01168 -0.02038 -1.44740 D176 0.67337 -0.00007 -0.00935 -0.01116 -0.02051 0.65285 D177 3.13505 0.00009 0.00331 -0.00082 0.00249 3.13754 D178 0.04640 -0.00018 0.00149 0.00160 0.00308 0.04948 D179 3.11594 -0.00001 -0.00485 -0.00353 -0.00838 3.10756 D180 -1.07492 0.00002 -0.00508 -0.00371 -0.00879 -1.08371 D181 1.03216 -0.00001 -0.00481 -0.00355 -0.00835 1.02381 D182 -2.47223 0.00000 0.00406 0.00121 0.00527 -2.46695 D183 1.68987 -0.00020 0.00397 0.00035 0.00432 1.69419 D184 -0.40311 -0.00012 0.00507 0.00123 0.00630 -0.39681 D185 1.78497 0.00007 0.00287 0.00137 0.00424 1.78921 D186 -0.33611 -0.00013 0.00278 0.00051 0.00329 -0.33283 D187 -2.42909 -0.00005 0.00388 0.00139 0.00527 -2.42382 D188 -0.46793 0.00017 0.00225 0.00120 0.00345 -0.46448 D189 -2.58901 -0.00003 0.00216 0.00034 0.00249 -2.58652 D190 1.60119 0.00005 0.00326 0.00122 0.00448 1.60567 D191 -0.76922 -0.00007 -0.00338 -0.00156 -0.00494 -0.77416 D192 -2.81890 0.00005 -0.00384 -0.00153 -0.00537 -2.82427 D193 1.45138 0.00041 -0.00405 -0.00058 -0.00464 1.44675 D194 2.29279 0.00013 0.00249 0.00289 0.00537 2.29816 D195 -0.86977 0.00014 0.00075 0.01363 0.01438 -0.85540 D196 -1.96137 0.00021 0.00132 0.00301 0.00433 -1.95704 D197 1.15925 0.00022 -0.00042 0.01375 0.01333 1.17258 D198 0.05126 -0.00017 0.00283 0.00205 0.00488 0.05614 D199 -3.11130 -0.00016 0.00109 0.01279 0.01388 -3.09742 D200 1.64655 -0.00008 -0.00820 -0.01046 -0.01866 1.62788 D201 -0.46054 -0.00007 -0.01013 -0.01171 -0.02184 -0.48238 D202 -2.56438 0.00005 -0.00799 -0.00949 -0.01748 -2.58186 D203 -0.44859 -0.00012 -0.00383 -0.00706 -0.01088 -0.45947 D204 -2.55567 -0.00011 -0.00576 -0.00830 -0.01405 -2.56972 D205 1.62367 0.00001 -0.00361 -0.00609 -0.00969 1.61398 D206 -2.53916 -0.00006 -0.00423 -0.00793 -0.01216 -2.55132 D207 1.63694 -0.00005 -0.00616 -0.00918 -0.01533 1.62161 D208 -0.46690 0.00007 -0.00401 -0.00696 -0.01097 -0.47787 D209 1.20388 0.00011 0.00426 0.00510 0.00936 1.21324 D210 -0.91343 0.00009 0.00763 0.00790 0.01551 -0.89793 D211 -2.96192 0.00023 0.00378 0.00602 0.00979 -2.95213 D212 0.66636 0.00012 -0.04245 -0.01993 -0.06238 0.60397 D213 2.79479 0.00026 -0.04097 -0.01870 -0.05968 2.73512 D214 -1.42943 0.00029 -0.04077 -0.01871 -0.05947 -1.48890 D215 -0.58812 -0.00001 0.00327 0.00572 0.00901 -0.57911 D216 1.45623 -0.00009 0.00317 0.00491 0.00809 1.46431 D217 -2.80168 -0.00027 0.00201 0.00314 0.00516 -2.79652 D218 1.51565 0.00006 0.00515 0.00674 0.01190 1.52755 D219 -2.72318 -0.00002 0.00505 0.00593 0.01098 -2.71221 D220 -0.69791 -0.00019 0.00389 0.00416 0.00805 -0.68986 D221 -2.68151 0.00017 0.00720 0.00907 0.01629 -2.66522 D222 -0.63716 0.00009 0.00710 0.00826 0.01537 -0.62180 D223 1.38812 -0.00009 0.00593 0.00649 0.01244 1.40056 D224 1.76605 0.00012 0.08521 0.07087 0.15610 1.92215 D225 -2.40053 0.00022 0.08397 0.07023 0.15418 -2.24635 D226 -0.32465 0.00024 0.08679 0.07301 0.15980 -0.16485 D227 -1.08548 -0.00013 -0.00247 -0.00310 -0.00558 -1.09106 D228 1.00168 0.00003 -0.00237 -0.00246 -0.00484 0.99685 D229 3.10079 -0.00010 -0.00263 -0.00362 -0.00626 3.09453 D230 -3.12090 -0.00005 -0.00290 -0.00280 -0.00569 -3.12659 D231 -1.03373 0.00011 -0.00279 -0.00217 -0.00495 -1.03868 D232 1.06537 -0.00002 -0.00306 -0.00332 -0.00638 1.05900 D233 1.13486 -0.00013 -0.00226 -0.00258 -0.00484 1.13002 D234 -3.06116 0.00003 -0.00216 -0.00195 -0.00410 -3.06526 D235 -0.96206 -0.00011 -0.00242 -0.00310 -0.00552 -0.96758 D236 0.99000 0.00004 0.02048 0.01488 0.03535 1.02535 D237 -1.21664 0.00000 0.01849 0.01259 0.03109 -1.18556 D238 3.02274 -0.00011 0.01948 0.01324 0.03272 3.05546 D239 3.12344 -0.00003 -0.00070 0.00413 0.00343 3.12686 D240 0.00313 -0.00005 0.00107 -0.00679 -0.00572 -0.00259 D241 -0.99075 0.00009 -0.00446 -0.00094 -0.00541 -0.99616 D242 1.12013 0.00002 -0.00396 -0.00097 -0.00493 1.11520 D243 -3.08116 0.00004 -0.00401 -0.00092 -0.00493 -3.08609 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.374094 0.001800 NO RMS Displacement 0.083331 0.001200 NO Predicted change in Energy=-1.225316D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:58:31 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.317319 -0.344780 -0.349918 2 6 0 5.562218 0.196030 1.171986 3 6 0 6.017895 1.659509 1.106127 4 6 0 6.470586 2.012377 -0.324617 5 6 0 7.291791 0.882971 -0.890525 6 1 0 6.878873 1.765594 1.778438 7 1 0 5.574489 2.168820 -0.942758 8 1 0 7.888833 1.066931 -1.777379 9 1 0 5.309698 -0.102690 2.191409 10 8 0 6.576063 -0.719216 0.748869 11 8 0 4.420504 0.099406 0.338088 12 8 0 5.021895 2.515112 1.615571 13 1 0 4.207208 2.340050 1.115830 14 8 0 7.154928 3.254631 -0.390770 15 1 0 7.998880 3.154160 0.079389 16 6 0 8.172146 -1.428991 -0.954497 17 8 0 8.553759 -2.486165 -0.204863 18 8 0 8.497926 -1.374948 -2.118924 19 6 0 8.634691 -2.461206 1.230117 20 1 0 9.404202 -3.193554 1.483908 21 1 0 8.934587 -1.476480 1.600122 22 1 0 7.682626 -2.746671 1.681770 23 6 0 2.268150 -0.729642 1.057735 24 6 0 1.258735 -0.425515 -1.131044 25 6 0 1.929948 -1.787703 -1.375487 26 6 0 3.418690 -1.725748 -0.964940 27 6 0 3.625542 -1.095705 0.463984 28 1 0 1.716666 -1.660779 1.247726 29 1 0 1.913765 -1.976893 -2.457276 30 1 0 3.769657 -2.766675 -0.935597 31 1 0 4.137835 -1.802473 1.120081 32 1 0 1.635207 0.281219 -1.877430 33 8 0 1.548894 0.104682 0.145786 34 8 0 -0.156435 -0.432413 -1.345438 35 8 0 1.312216 -2.847770 -0.663234 36 1 0 0.496972 -3.090657 -1.152370 37 8 0 4.103733 -1.006682 -1.966362 38 1 0 4.631672 -0.324923 -1.516317 39 6 0 2.370096 0.030565 2.384871 40 8 0 1.520546 1.047706 2.552426 41 8 0 3.149649 -0.315441 3.245147 42 6 0 -2.138698 0.234981 -0.202011 43 6 0 -3.839415 -1.001743 -1.273761 44 6 0 -3.214951 -2.213912 -0.520668 45 6 0 -1.678474 -2.224387 -0.590379 46 6 0 -1.033663 -0.825345 -0.275699 47 1 0 -2.737883 0.047108 0.699922 48 1 0 -3.572096 -3.129002 -1.013361 49 1 0 -1.345499 -2.946591 0.160862 50 1 0 -0.492880 -0.849769 0.667896 51 1 0 -4.075982 -1.260460 -2.309653 52 8 0 -2.947289 0.104045 -1.370851 53 8 0 -4.997911 -0.610796 -0.578724 54 8 0 -3.558430 -2.214872 0.851540 55 1 0 -4.529362 -2.303709 0.894970 56 8 0 -1.244424 -2.712927 -1.860926 57 1 0 -0.951758 -1.923624 -2.357421 58 6 0 -1.564958 1.635719 -0.066042 59 8 0 -2.134439 2.526591 -0.883041 60 8 0 -0.710244 1.913380 0.754168 61 6 0 -1.625048 3.874480 -0.785976 62 1 0 -2.173434 4.441932 -1.537936 63 1 0 -1.801270 4.276321 0.215046 64 1 0 -0.553125 3.887984 -0.996485 65 6 0 -7.414354 -0.527457 -0.401689 66 6 0 -6.955120 1.650247 0.456022 67 6 0 -6.162184 2.134508 -0.794567 68 6 0 -6.172859 1.080140 -1.912904 69 6 0 -6.181353 -0.347107 -1.340816 70 1 0 -8.211009 -1.007448 -0.983415 71 1 0 -5.126422 2.344284 -0.502049 72 1 0 -7.108042 1.217977 -2.467602 73 1 0 -6.237557 -1.064986 -2.167732 74 1 0 -6.288337 1.165582 1.178979 75 8 0 -7.952749 0.697850 0.036043 76 8 0 -7.581912 2.699836 1.084364 77 1 0 -7.842436 3.302164 0.358675 78 8 0 -6.782763 3.323927 -1.308725 79 1 0 -6.197078 4.075525 -1.143242 80 8 0 -5.131664 1.273124 -2.850480 81 1 0 -4.280895 1.235568 -2.373163 82 6 0 -7.086739 -1.512476 0.735486 83 8 0 -7.437806 -1.050343 1.936282 84 8 0 -6.573040 -2.601597 0.542673 85 1 0 0.959552 1.187362 1.756394 86 6 0 -7.179254 -1.926856 3.052045 87 1 0 -7.679854 -2.886601 2.903717 88 1 0 -6.104047 -2.091734 3.164863 89 1 0 -7.580778 -1.406890 3.921557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1331170 0.0227554 0.0217905 Leave Link 202 at Thu Mar 27 11:58:31 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7784.9047278274 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 11:58:31 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:58:33 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:58:33 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.005070 0.005490 0.001962 Rot= 1.000000 0.000198 -0.000128 -0.000234 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86167087437 Leave Link 401 at Thu Mar 27 11:58:39 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.93952953532 DIIS: error= 3.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93952953532 IErMin= 1 ErrMin= 3.04D-03 ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.351 Goal= None Shift= 0.000 GapD= 1.351 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.29D-04 MaxDP=2.44D-02 OVMax= 1.82D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.29D-04 CP: 1.00D+00 E= -2856.96233913516 Delta-E= -0.022809599835 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96233913516 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.557D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.555D-01 0.106D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.81D-05 MaxDP=2.98D-03 DE=-2.28D-02 OVMax= 5.06D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.46D-05 CP: 1.00D+00 1.08D+00 E= -2856.96231027245 Delta-E= 0.000028862711 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96233913516 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 2.58D-04 IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 Coeff-Com: -0.491D-01 0.653D+00 0.397D+00 Coeff-En: 0.000D+00 0.527D+00 0.473D+00 Coeff: -0.159D-01 0.567D+00 0.449D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=2.44D-03 DE= 2.89D-05 OVMax= 3.72D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 1.09D+00 3.87D-01 E= -2856.96264530275 Delta-E= -0.000335030305 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96264530275 IErMin= 4 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-05 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.197D-01 0.222D+00 0.287D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.124D+00 0.876D+00 Coeff: -0.196D-01 0.221D+00 0.287D+00 0.511D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.11D-06 MaxDP=1.04D-03 DE=-3.35D-04 OVMax= 1.47D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.23D-06 CP: 1.00D+00 1.10D+00 5.15D-01 6.67D-01 E= -2856.96269125103 Delta-E= -0.000045948273 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96269125103 IErMin= 5 ErrMin= 7.23D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-06 BMatP= 6.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-02 0.430D-01 0.127D+00 0.340D+00 0.495D+00 Coeff: -0.512D-02 0.430D-01 0.127D+00 0.340D+00 0.495D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=2.73D-04 DE=-4.59D-05 OVMax= 3.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96260462471 Delta-E= 0.000086626314 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96260462471 IErMin= 1 ErrMin= 7.51D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-06 BMatP= 6.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=2.73D-04 DE= 8.66D-05 OVMax= 2.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96261018088 Delta-E= -0.000005556170 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96261018088 IErMin= 2 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-07 BMatP= 6.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D+00 0.854D+00 Coeff: 0.146D+00 0.854D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=2.62D-04 DE=-5.56D-06 OVMax= 3.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.01D+00 E= -2856.96260903427 Delta-E= 0.000001146611 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96261018088 IErMin= 2 ErrMin= 2.88D-05 ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 8.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.627D+00 0.376D+00 Coeff: -0.328D-02 0.627D+00 0.376D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.83D-04 DE= 1.15D-06 OVMax= 2.52D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.76D-07 CP: 1.00D+00 1.01D+00 3.83D-01 E= -2856.96261081404 Delta-E= -0.000001779768 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96261081404 IErMin= 4 ErrMin= 4.17D-06 ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 8.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-02 0.362D+00 0.229D+00 0.414D+00 Coeff: -0.517D-02 0.362D+00 0.229D+00 0.414D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.68D-05 DE=-1.78D-06 OVMax= 2.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.01D+00 3.93D-01 5.69D-01 E= -2856.96261083905 Delta-E= -0.000000025011 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96261083905 IErMin= 5 ErrMin= 6.49D-07 ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.138D+00 0.887D-01 0.212D+00 0.564D+00 Coeff: -0.233D-02 0.138D+00 0.887D-01 0.212D+00 0.564D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=3.66D-06 DE=-2.50D-08 OVMax= 4.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.17D-08 CP: 1.00D+00 1.01D+00 3.93D-01 5.85D-01 7.87D-01 E= -2856.96261083953 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96261083953 IErMin= 6 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03 0.253D-01 0.167D-01 0.558D-01 0.288D+00 0.615D+00 Coeff: -0.548D-03 0.253D-01 0.167D-01 0.558D-01 0.288D+00 0.615D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=1.38D-06 DE=-4.77D-10 OVMax= 3.14D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.01D+00 3.93D-01 5.93D-01 8.36D-01 CP: 7.91D-01 E= -2856.96261083995 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96261083995 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-04-0.292D-02-0.161D-02 0.656D-02 0.105D+00 0.380D+00 Coeff-Com: 0.514D+00 Coeff: -0.259D-04-0.292D-02-0.161D-02 0.656D-02 0.105D+00 0.380D+00 Coeff: 0.514D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.41D-09 MaxDP=6.92D-07 DE=-4.18D-10 OVMax= 2.11D-06 SCF Done: E(RB3LYP) = -2856.96261084 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0087 KE= 2.832441519222D+03 PE=-2.226118591287D+04 EE= 8.786877054980D+03 Leave Link 502 at Thu Mar 27 12:01:40 2014, MaxMem= 1048576000 cpu: 1447.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:01:41 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:01:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:02:36 2014, MaxMem= 1048576000 cpu: 435.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.50220212D+00 3.35624467D-01 4.54747457D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995822 0.000608963 -0.000187790 2 6 0.000863648 -0.000810367 0.000660453 3 6 -0.000111827 0.000056128 0.000097064 4 6 -0.000357982 -0.000479556 -0.000127999 5 6 0.000362091 -0.000223357 -0.000183992 6 1 -0.000103426 -0.000223895 -0.000237777 7 1 0.000502135 -0.000136424 0.000390037 8 1 -0.000435529 -0.000004498 0.000140103 9 1 0.000025705 0.000197461 -0.000614364 10 8 -0.001129460 0.000972426 0.000422253 11 8 -0.000626839 -0.000680321 -0.000559969 12 8 0.000114217 0.000382779 -0.000055033 13 1 -0.000114769 -0.000303925 0.000028129 14 8 0.000252199 0.000549266 -0.000071860 15 1 -0.000073958 -0.000097114 0.000188760 16 6 -0.000961742 -0.000273253 -0.001164395 17 8 0.000364004 0.000521951 -0.000202685 18 8 0.000156503 -0.000504304 0.001500513 19 6 0.000029797 0.000231215 0.000166357 20 1 -0.000171077 0.000188211 -0.000133086 21 1 -0.000120064 -0.000430914 -0.000020226 22 1 0.000309406 0.000038686 -0.000336813 23 6 -0.000937570 0.000635660 0.000833527 24 6 0.000311375 -0.000129584 0.001280015 25 6 0.001597067 -0.000854851 0.000766889 26 6 0.000022977 -0.001676313 -0.000484787 27 6 0.000007573 0.000003142 0.000846183 28 1 0.000615543 0.000637208 0.000193329 29 1 -0.000309378 -0.000011613 0.000401796 30 1 0.000253087 0.000781232 -0.000318026 31 1 -0.000455665 0.000335706 -0.000151377 32 1 -0.001024948 0.000211295 0.000843461 33 8 0.000299072 0.000151340 -0.001573579 34 8 -0.001511128 -0.000256578 0.000039419 35 8 -0.001982481 -0.000275403 -0.000615265 36 1 0.001067281 0.000286450 -0.000047243 37 8 -0.000521156 0.000807138 -0.001058853 38 1 0.000820196 -0.000258138 0.000244693 39 6 -0.000785831 -0.000219286 0.000808788 40 8 0.000276581 -0.000050010 -0.000575827 41 8 -0.000161334 0.000042932 -0.000754688 42 6 0.000706207 -0.001189764 -0.000537375 43 6 0.000216389 -0.000394179 0.000228833 44 6 -0.001105531 0.000508018 -0.000791679 45 6 0.000076830 -0.001914733 0.000984816 46 6 0.002153831 0.000493744 -0.001222047 47 1 -0.000274633 0.000449156 -0.000532847 48 1 0.000266219 0.000298065 0.000288603 49 1 -0.000456854 0.000419398 -0.000252497 50 1 0.000015618 -0.000082532 0.000171125 51 1 -0.000004534 0.000145880 0.000546143 52 8 -0.000059507 0.000207998 0.000625920 53 8 -0.000150081 0.000096285 -0.000774048 54 8 0.000410290 -0.000243459 0.001087977 55 1 0.000382602 -0.000008768 -0.000737833 56 8 0.001356728 0.002190511 0.000308721 57 1 -0.000348871 -0.000524954 -0.000196957 58 6 0.000661541 0.000743095 0.001632438 59 8 0.000268104 0.000151070 -0.000200056 60 8 -0.000862054 -0.000111661 -0.001117136 61 6 -0.000089584 0.000065896 -0.000011973 62 1 0.000263801 -0.000066771 0.000268906 63 1 0.000056506 -0.000131872 -0.000232605 64 1 -0.000288336 0.000016484 0.000047328 65 6 0.000611029 -0.000519080 -0.001019197 66 6 0.000337160 -0.000815916 -0.000749603 67 6 -0.000290192 0.000325166 -0.000268442 68 6 0.000177467 -0.000630450 -0.000588610 69 6 -0.000947614 -0.000234827 -0.000024480 70 1 0.000077875 0.000593165 0.000111586 71 1 -0.000299404 -0.000063684 0.000166841 72 1 0.000362966 0.000160862 0.000398467 73 1 0.000052435 0.000234436 0.000495153 74 1 -0.000350869 0.000176591 -0.000303899 75 8 -0.000240380 0.000645243 0.000427102 76 8 0.000370394 0.000683935 0.000243742 77 1 -0.000688042 -0.000106699 0.000207853 78 8 -0.000279638 -0.000468242 0.000917009 79 1 0.000453268 0.000018767 -0.000293904 80 8 -0.000093225 -0.000006447 -0.000126719 81 1 0.000171636 0.000058722 0.000118573 82 6 0.001330796 -0.001155872 -0.000089610 83 8 -0.000242708 -0.000147465 0.000221774 84 8 -0.001205545 0.000970090 0.000726861 85 1 0.000256936 -0.000634171 -0.000236057 86 6 -0.000268693 0.000276293 -0.000329607 87 1 0.000225161 0.000134023 0.000117244 88 1 -0.000223047 -0.000019707 0.000046920 89 1 0.000157441 -0.000331124 -0.000128887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190511 RMS 0.000602342 Leave Link 716 at Thu Mar 27 12:02:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003077024 RMS 0.000436255 Search for a local minimum. Step number 24 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43625D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -1.02D-04 DEPred=-1.23D-04 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 1.5129D+00 1.3325D+00 Trust test= 8.31D-01 RLast= 4.44D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 ITU= 0 -1 1 0 Eigenvalues --- 0.00029 0.00211 0.00343 0.00368 0.00441 Eigenvalues --- 0.00484 0.00516 0.00547 0.00574 0.00719 Eigenvalues --- 0.00755 0.00844 0.01002 0.01080 0.01146 Eigenvalues --- 0.01237 0.01272 0.01279 0.01321 0.01358 Eigenvalues --- 0.01377 0.01420 0.01445 0.01487 0.01522 Eigenvalues --- 0.01527 0.01548 0.01557 0.01630 0.01652 Eigenvalues --- 0.01689 0.01745 0.01874 0.01998 0.02191 Eigenvalues --- 0.02212 0.02248 0.02333 0.02561 0.02911 Eigenvalues --- 0.02971 0.03187 0.03208 0.03556 0.03684 Eigenvalues --- 0.03766 0.03791 0.04014 0.04029 0.04327 Eigenvalues --- 0.04468 0.04490 0.04536 0.04658 0.04742 Eigenvalues --- 0.04799 0.04823 0.04935 0.04940 0.04985 Eigenvalues --- 0.05066 0.05142 0.05186 0.05225 0.05261 Eigenvalues --- 0.05395 0.05495 0.05592 0.05606 0.05749 Eigenvalues --- 0.05844 0.06012 0.06056 0.06136 0.06377 Eigenvalues --- 0.06479 0.06518 0.06776 0.06826 0.06875 Eigenvalues --- 0.07042 0.07088 0.07107 0.07177 0.07323 Eigenvalues --- 0.07401 0.07510 0.07572 0.07763 0.07818 Eigenvalues --- 0.07949 0.08410 0.08725 0.09344 0.09507 Eigenvalues --- 0.09565 0.09662 0.10084 0.10241 0.10255 Eigenvalues --- 0.10625 0.10709 0.10714 0.10723 0.11292 Eigenvalues --- 0.11539 0.11991 0.12770 0.13218 0.13375 Eigenvalues --- 0.14408 0.15708 0.15743 0.15846 0.15921 Eigenvalues --- 0.15922 0.15971 0.15990 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16013 0.16018 0.16025 0.16050 0.16126 Eigenvalues --- 0.16232 0.16348 0.16423 0.16771 0.17168 Eigenvalues --- 0.17532 0.17927 0.17939 0.18563 0.19042 Eigenvalues --- 0.19136 0.19306 0.19620 0.19728 0.20313 Eigenvalues --- 0.20425 0.20613 0.21504 0.21776 0.21944 Eigenvalues --- 0.23093 0.23741 0.24043 0.24559 0.24922 Eigenvalues --- 0.24965 0.24996 0.25024 0.25042 0.25050 Eigenvalues --- 0.25160 0.25234 0.25707 0.25927 0.26432 Eigenvalues --- 0.26652 0.26768 0.26934 0.27170 0.27396 Eigenvalues --- 0.27450 0.27546 0.27878 0.27942 0.28163 Eigenvalues --- 0.28355 0.28447 0.29165 0.30314 0.30368 Eigenvalues --- 0.30437 0.30462 0.30500 0.30566 0.30588 Eigenvalues --- 0.30689 0.30774 0.30778 0.30792 0.30842 Eigenvalues --- 0.30951 0.30983 0.31041 0.31068 0.31092 Eigenvalues --- 0.31147 0.31350 0.31536 0.31666 0.31775 Eigenvalues --- 0.31805 0.31822 0.31896 0.31942 0.31949 Eigenvalues --- 0.31957 0.32088 0.32347 0.32478 0.33491 Eigenvalues --- 0.34007 0.35352 0.37143 0.38358 0.38720 Eigenvalues --- 0.39889 0.40447 0.40681 0.40778 0.40785 Eigenvalues --- 0.41091 0.41455 0.41515 0.41652 0.41870 Eigenvalues --- 0.42317 0.42573 0.42933 0.43063 0.43375 Eigenvalues --- 0.43469 0.43774 0.44189 0.44279 0.44694 Eigenvalues --- 0.45358 0.46032 0.46530 0.48752 0.51744 Eigenvalues --- 0.52330 0.52509 0.53265 0.53365 0.53412 Eigenvalues --- 0.53451 0.53645 0.53799 0.53838 0.53892 Eigenvalues --- 0.54104 0.54262 0.54343 0.55232 0.60286 Eigenvalues --- 0.67092 0.79462 0.88958 0.89685 0.90415 Eigenvalues --- 1.03508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.19369449D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.48D-05 SmlDif= 1.00D-05 RMS Error= 0.8856076036D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.69010 1.30629 -0.55992 -0.51972 0.08325 Iteration 1 RMS(Cart)= 0.08505051 RMS(Int)= 0.00141127 Iteration 2 RMS(Cart)= 0.00295315 RMS(Int)= 0.00010784 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00010775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010775 ITry= 1 IFail=0 DXMaxC= 3.56D-01 DCOld= 1.00D+10 DXMaxT= 1.33D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53553 -0.00034 0.00007 -0.00034 -0.00027 2.53526 R2 2.60275 0.00059 -0.00023 0.00051 0.00028 2.60303 R3 2.84826 0.00002 0.00034 -0.00061 -0.00026 2.84800 R4 2.89921 -0.00011 0.00010 0.00005 0.00015 2.89936 R5 2.06337 -0.00063 0.00000 0.00033 0.00033 2.06370 R6 2.70210 -0.00105 0.00138 0.00143 0.00281 2.70491 R7 2.67797 0.00048 -0.00088 -0.00041 -0.00129 2.67669 R8 2.91317 -0.00020 0.00008 0.00015 0.00023 2.91340 R9 2.07400 -0.00025 -0.00016 0.00043 0.00027 2.07427 R10 2.66150 0.00004 -0.00014 -0.00066 -0.00079 2.66071 R11 2.84728 -0.00009 0.00040 0.00007 0.00046 2.84774 R12 2.07832 -0.00065 0.00007 0.00022 0.00029 2.07862 R13 2.68308 0.00048 -0.00060 -0.00070 -0.00130 2.68178 R14 2.04999 -0.00035 0.00003 0.00014 0.00017 2.05017 R15 2.72285 -0.00046 0.00073 0.00149 0.00222 2.72507 R16 1.83615 0.00014 -0.00019 -0.00033 -0.00052 1.83563 R17 1.83547 0.00004 0.00002 -0.00005 -0.00003 1.83544 R18 2.55302 -0.00060 0.00047 0.00143 0.00190 2.55491 R19 2.28723 -0.00142 -0.00016 -0.00013 -0.00029 2.28694 R20 2.71644 -0.00032 0.00043 0.00051 0.00093 2.71737 R21 2.06395 -0.00028 -0.00019 0.00016 -0.00002 2.06393 R22 2.06709 -0.00043 0.00012 0.00033 0.00045 2.06754 R23 2.06310 -0.00042 -0.00017 -0.00006 -0.00022 2.06288 R24 2.88396 0.00033 -0.00077 0.00056 -0.00024 2.88372 R25 2.07633 -0.00082 -0.00004 0.00006 0.00002 2.07635 R26 2.70243 -0.00049 -0.00045 -0.00173 -0.00205 2.70038 R27 2.89665 -0.00111 0.00050 -0.00081 -0.00031 2.89634 R28 2.90664 0.00076 -0.00126 -0.00032 -0.00152 2.90512 R29 2.06862 -0.00079 -0.00022 -0.00066 -0.00088 2.06774 R30 2.66953 -0.00186 0.00042 -0.00132 -0.00067 2.66886 R31 2.70483 -0.00086 0.00032 0.00135 0.00167 2.70650 R32 2.92067 -0.00020 0.00012 -0.00196 -0.00197 2.91870 R33 2.07554 -0.00039 -0.00009 0.00043 0.00033 2.07587 R34 2.68091 0.00006 -0.00096 -0.00277 -0.00373 2.67718 R35 2.97688 0.00103 -0.00022 0.00095 0.00050 2.97739 R36 2.07661 -0.00067 0.00027 0.00056 0.00082 2.07743 R37 2.66524 0.00100 0.00017 0.00175 0.00193 2.66717 R38 2.06355 -0.00052 -0.00021 -0.00007 -0.00028 2.06327 R39 2.71770 -0.00180 0.00125 0.00010 0.00135 2.71905 R40 1.85431 -0.00093 0.00043 -0.00038 0.00004 1.85435 R41 1.83805 0.00038 -0.00003 0.00018 0.00015 1.83820 R42 2.52431 -0.00096 0.00018 0.00039 0.00056 2.52487 R43 2.28922 -0.00065 -0.00018 0.00017 -0.00001 2.28921 R44 1.85913 -0.00005 0.00004 -0.00005 -0.00001 1.85913 R45 2.89740 -0.00009 -0.00027 -0.00095 -0.00122 2.89618 R46 2.07681 -0.00036 -0.00009 0.00053 0.00044 2.07725 R47 2.69718 -0.00044 0.00035 0.00019 0.00054 2.69773 R48 2.87197 0.00065 -0.00017 0.00026 0.00009 2.87206 R49 2.94364 0.00006 0.00047 0.00055 0.00102 2.94466 R50 2.06661 -0.00055 0.00013 0.00049 0.00062 2.06723 R51 2.69117 0.00048 0.00011 0.00133 0.00144 2.69261 R52 2.65776 0.00051 -0.00088 -0.00031 -0.00119 2.65657 R53 2.90658 0.00040 -0.00037 -0.00028 -0.00066 2.90592 R54 2.07671 -0.00046 -0.00013 0.00021 0.00008 2.07679 R55 2.67310 0.00015 -0.00060 -0.00061 -0.00121 2.67189 R56 2.97121 -0.00082 -0.00032 -0.00003 -0.00036 2.97085 R57 2.06734 -0.00059 0.00008 0.00036 0.00043 2.06777 R58 2.69997 -0.00036 0.00041 -0.00016 0.00025 2.70022 R59 2.05574 0.00016 -0.00040 0.00044 0.00003 2.05577 R60 2.70624 0.00047 -0.00057 0.00018 -0.00039 2.70585 R61 1.84429 -0.00041 0.00013 -0.00012 0.00001 1.84430 R62 1.84687 -0.00043 0.00054 -0.00005 0.00049 1.84736 R63 2.52506 0.00001 -0.00025 0.00080 0.00055 2.52561 R64 2.29924 -0.00138 0.00004 -0.00010 -0.00006 2.29918 R65 2.72914 -0.00012 0.00004 -0.00039 -0.00035 2.72879 R66 2.05987 -0.00035 -0.00011 0.00022 0.00011 2.05998 R67 2.06541 -0.00027 -0.00007 0.00020 0.00013 2.06554 R68 2.06449 -0.00029 -0.00010 0.00010 0.00000 2.06449 R69 2.94868 -0.00003 0.00073 0.00033 0.00108 2.94976 R70 2.07307 -0.00038 -0.00008 0.00062 0.00054 2.07361 R71 2.66100 0.00046 -0.00044 -0.00009 -0.00052 2.66048 R72 2.90966 0.00054 -0.00025 -0.00023 -0.00048 2.90919 R73 2.94411 -0.00044 0.00026 -0.00203 -0.00178 2.94233 R74 2.07196 -0.00049 0.00012 0.00067 0.00079 2.07275 R75 2.72455 -0.00047 0.00139 0.00243 0.00381 2.72837 R76 2.59747 0.00079 -0.00142 -0.00210 -0.00352 2.59396 R77 2.90458 0.00016 -0.00004 0.00104 0.00099 2.90557 R78 2.07214 -0.00025 -0.00040 -0.00043 -0.00083 2.07131 R79 2.71503 -0.00067 0.00133 0.00168 0.00302 2.71804 R80 2.90575 -0.00016 -0.00020 0.00018 -0.00002 2.90573 R81 2.07117 -0.00049 -0.00020 0.00003 -0.00017 2.07100 R82 2.67273 0.00007 0.00007 -0.00021 -0.00015 2.67258 R83 2.07207 -0.00053 0.00007 0.00030 0.00036 2.07244 R84 1.84894 -0.00004 0.00056 0.00078 0.00134 1.85028 R85 1.82758 0.00024 -0.00051 -0.00113 -0.00164 1.82594 R86 1.84483 0.00021 0.00017 0.00045 0.00062 1.84545 R87 2.52031 0.00000 -0.00054 0.00010 -0.00044 2.51987 R88 2.30457 -0.00149 0.00024 0.00041 0.00064 2.30522 R89 2.72544 -0.00028 0.00026 -0.00027 0.00000 2.72543 R90 2.06466 -0.00024 -0.00009 0.00020 0.00011 2.06477 R91 2.06662 -0.00021 -0.00017 0.00015 -0.00002 2.06661 R92 2.05940 -0.00032 -0.00015 0.00017 0.00002 2.05942 A1 2.16513 -0.00018 0.00013 0.00031 0.00044 2.16557 A2 2.10296 0.00014 -0.00029 0.00089 0.00060 2.10356 A3 2.01493 0.00003 0.00015 -0.00120 -0.00105 2.01389 A4 1.94953 -0.00008 0.00012 -0.00106 -0.00095 1.94858 A5 1.96848 -0.00026 -0.00063 -0.00175 -0.00239 1.96609 A6 1.85362 0.00033 0.00127 0.00335 0.00462 1.85824 A7 1.83914 0.00021 -0.00020 0.00094 0.00074 1.83988 A8 1.92241 -0.00024 -0.00055 -0.00182 -0.00237 1.92004 A9 1.93208 0.00002 -0.00005 0.00018 0.00014 1.93222 A10 1.92347 0.00017 -0.00033 0.00098 0.00064 1.92411 A11 1.87435 -0.00005 -0.00031 -0.00219 -0.00249 1.87186 A12 1.93256 -0.00010 0.00094 0.00236 0.00330 1.93586 A13 1.89235 -0.00016 -0.00001 -0.00037 -0.00038 1.89197 A14 1.98703 0.00001 0.00041 -0.00017 0.00023 1.98726 A15 1.84884 0.00013 -0.00077 -0.00091 -0.00168 1.84716 A16 1.91459 0.00014 -0.00081 -0.00011 -0.00092 1.91367 A17 1.89118 -0.00008 -0.00013 0.00024 0.00011 1.89129 A18 1.96606 -0.00017 0.00077 0.00010 0.00086 1.96693 A19 1.91729 -0.00005 0.00047 -0.00022 0.00025 1.91754 A20 1.95588 0.00004 -0.00009 -0.00016 -0.00024 1.95564 A21 1.81530 0.00010 -0.00015 0.00017 0.00002 1.81531 A22 2.14711 -0.00023 0.00039 -0.00017 0.00022 2.14733 A23 2.06473 0.00025 -0.00040 0.00083 0.00044 2.06516 A24 2.07135 -0.00002 0.00001 -0.00067 -0.00066 2.07069 A25 2.03047 0.00040 -0.00082 -0.00010 -0.00093 2.02954 A26 2.03716 -0.00020 -0.00209 -0.00372 -0.00581 2.03135 A27 1.87282 -0.00026 0.00094 0.00187 0.00281 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0.00002 0.00245 -0.00835 -0.00590 -0.45708 D137 -2.57835 -0.00016 0.00298 -0.00848 -0.00551 -2.58385 D138 -0.43694 0.00038 0.00205 -0.00587 -0.00382 -0.44076 D139 -2.49741 0.00041 0.00179 -0.00646 -0.00467 -2.50208 D140 1.65861 0.00023 0.00233 -0.00660 -0.00428 1.65434 D141 -2.54952 -0.00020 0.00382 -0.00717 -0.00336 -2.55288 D142 1.67319 -0.00016 0.00357 -0.00777 -0.00420 1.66899 D143 -0.45397 -0.00035 0.00410 -0.00791 -0.00381 -0.45778 D144 -0.62562 -0.00019 -0.00297 0.00525 0.00228 -0.62334 D145 -2.73672 0.00019 -0.00318 0.00666 0.00348 -2.73324 D146 1.47107 0.00089 -0.00443 0.00711 0.00268 1.47375 D147 -2.34505 -0.00012 0.00177 -0.00273 -0.00096 -2.34601 D148 -0.21743 0.00003 0.00206 -0.00229 -0.00023 -0.21766 D149 1.79103 -0.00030 0.00290 -0.00326 -0.00036 1.79066 D150 0.81377 -0.00030 0.00125 0.00200 0.00324 0.81702 D151 2.89930 0.00010 0.00106 0.00279 0.00384 2.90315 D152 -1.36750 0.00088 0.00052 0.00246 0.00299 -1.36451 D153 2.87566 -0.00041 0.00063 0.00186 0.00248 2.87815 D154 -1.32200 -0.00001 0.00043 0.00265 0.00308 -1.31891 D155 0.69439 0.00077 -0.00010 0.00232 0.00223 0.69661 D156 -1.33343 -0.00067 0.00174 0.00231 0.00405 -1.32938 D157 0.75210 -0.00027 0.00154 0.00311 0.00465 0.75675 D158 2.76849 0.00051 0.00101 0.00278 0.00379 2.77228 D159 1.08875 0.00006 0.00263 0.00321 0.00585 1.09460 D160 -3.03938 0.00010 0.00236 0.00292 0.00527 -3.03411 D161 -1.00492 -0.00012 0.00381 0.00359 0.00740 -0.99752 D162 -2.19660 -0.00004 -0.00393 0.00356 -0.00037 -2.19697 D163 -0.15781 0.00004 -0.00321 0.00254 -0.00067 -0.15848 D164 1.94838 0.00008 -0.00191 0.00314 0.00122 1.94961 D165 2.03001 -0.00007 -0.00366 0.00298 -0.00068 2.02933 D166 -2.21438 0.00001 -0.00293 0.00196 -0.00097 -2.21536 D167 -0.10819 0.00004 -0.00164 0.00256 0.00092 -0.10727 D168 -0.02199 0.00028 -0.00389 0.00276 -0.00113 -0.02312 D169 2.01680 0.00035 -0.00317 0.00175 -0.00143 2.01537 D170 -2.16020 0.00039 -0.00188 0.00234 0.00047 -2.15973 D171 1.82158 -0.00033 0.00001 -0.00202 -0.00200 1.81957 D172 -0.38226 -0.00030 -0.00010 -0.00062 -0.00072 -0.38298 D173 -2.45511 0.00003 -0.00046 -0.00166 -0.00212 -2.45723 D174 2.73281 0.00039 -0.00208 -0.00822 -0.01029 2.72251 D175 -1.44740 0.00034 -0.00283 -0.00942 -0.01227 -1.45967 D176 0.65285 0.00002 -0.00330 -0.00958 -0.01288 0.63998 D177 3.13754 -0.00001 0.00079 0.00007 0.00087 3.13840 D178 0.04948 -0.00018 0.00141 -0.00022 0.00118 0.05067 D179 3.10756 0.00001 -0.00262 -0.00549 -0.00810 3.09945 D180 -1.08371 0.00006 -0.00272 -0.00568 -0.00840 -1.09211 D181 1.02381 -0.00003 -0.00262 -0.00561 -0.00823 1.01558 D182 -2.46695 -0.00053 0.00018 -0.00443 -0.00425 -2.47120 D183 1.69419 -0.00014 0.00085 -0.00443 -0.00359 1.69060 D184 -0.39681 -0.00015 0.00142 -0.00285 -0.00142 -0.39823 D185 1.78921 -0.00039 -0.00025 -0.00328 -0.00353 1.78568 D186 -0.33283 0.00000 0.00042 -0.00329 -0.00287 -0.33570 D187 -2.42382 -0.00002 0.00099 -0.00170 -0.00070 -2.42453 D188 -0.46448 -0.00022 -0.00072 -0.00455 -0.00527 -0.46975 D189 -2.58652 0.00017 -0.00006 -0.00456 -0.00461 -2.59113 D190 1.60567 0.00015 0.00052 -0.00297 -0.00245 1.60323 D191 -0.77416 -0.00019 -0.00136 0.00021 -0.00115 -0.77531 D192 -2.82427 0.00010 -0.00128 0.00116 -0.00012 -2.82439 D193 1.44675 0.00072 -0.00137 0.00263 0.00126 1.44801 D194 2.29816 0.00031 0.00571 0.01371 0.01942 2.31758 D195 -0.85540 -0.00027 -0.00264 0.00315 0.00050 -0.85490 D196 -1.95704 0.00050 0.00505 0.01363 0.01868 -1.93836 D197 1.17258 -0.00007 -0.00330 0.00307 -0.00024 1.17235 D198 0.05614 -0.00002 0.00587 0.01205 0.01793 0.07407 D199 -3.09742 -0.00060 -0.00248 0.00149 -0.00099 -3.09841 D200 1.62788 -0.00008 -0.00421 -0.01736 -0.02157 1.60631 D201 -0.48238 -0.00004 -0.00505 -0.01910 -0.02415 -0.50652 D202 -2.58186 0.00016 -0.00410 -0.01515 -0.01924 -2.60110 D203 -0.45947 -0.00012 -0.00177 -0.01139 -0.01315 -0.47261 D204 -2.56972 -0.00008 -0.00261 -0.01313 -0.01572 -2.58545 D205 1.61398 0.00013 -0.00166 -0.00917 -0.01082 1.60316 D206 -2.55132 -0.00011 -0.00195 -0.01361 -0.01555 -2.56687 D207 1.62161 -0.00007 -0.00279 -0.01535 -0.01813 1.60348 D208 -0.47787 0.00013 -0.00184 -0.01139 -0.01322 -0.49110 D209 1.21324 0.00017 0.00231 0.00791 0.01022 1.22347 D210 -0.89793 0.00023 0.00417 0.01331 0.01746 -0.88047 D211 -2.95213 0.00044 0.00204 0.00983 0.01186 -2.94026 D212 0.60397 0.00038 -0.02028 -0.03502 -0.05532 0.54865 D213 2.73512 0.00040 -0.01938 -0.03392 -0.05331 2.68181 D214 -1.48890 0.00036 -0.01928 -0.03365 -0.05292 -1.54182 D215 -0.57911 -0.00021 0.00089 0.00746 0.00838 -0.57074 D216 1.46431 -0.00014 0.00043 0.00644 0.00688 1.47119 D217 -2.79652 -0.00017 0.00002 0.00454 0.00458 -2.79194 D218 1.52755 -0.00015 0.00174 0.00857 0.01031 1.53786 D219 -2.71221 -0.00008 0.00127 0.00755 0.00881 -2.70340 D220 -0.68986 -0.00011 0.00087 0.00564 0.00651 -0.68335 D221 -2.66522 -0.00003 0.00306 0.01301 0.01611 -2.64912 D222 -0.62180 0.00005 0.00260 0.01200 0.01461 -0.60719 D223 1.40056 0.00002 0.00219 0.01009 0.01231 1.41287 D224 1.92215 0.00018 0.04347 0.12794 0.17146 2.09361 D225 -2.24635 0.00027 0.04255 0.12672 0.16923 -2.07712 D226 -0.16485 0.00034 0.04419 0.13198 0.17618 0.01133 D227 -1.09106 -0.00056 0.00040 -0.00148 -0.00109 -1.09215 D228 0.99685 0.00007 0.00012 -0.00006 0.00005 0.99690 D229 3.09453 -0.00008 0.00021 -0.00156 -0.00137 3.09316 D230 -3.12659 -0.00035 0.00060 -0.00033 0.00027 -3.12632 D231 -1.03868 0.00027 0.00032 0.00109 0.00142 -1.03726 D232 1.05900 0.00013 0.00041 -0.00041 0.00000 1.05900 D233 1.13002 -0.00049 0.00071 -0.00086 -0.00014 1.12988 D234 -3.06526 0.00014 0.00043 0.00056 0.00100 -3.06426 D235 -0.96758 -0.00001 0.00052 -0.00094 -0.00041 -0.96799 D236 1.02535 0.00001 0.01343 0.02413 0.03754 1.06289 D237 -1.18556 0.00006 0.01236 0.02186 0.03423 -1.15133 D238 3.05546 -0.00018 0.01288 0.02174 0.03463 3.09008 D239 3.12686 -0.00031 -0.00461 -0.00668 -0.01128 3.11558 D240 -0.00259 0.00026 0.00388 0.00402 0.00789 0.00530 D241 -0.99616 0.00014 -0.00186 -0.00161 -0.00347 -0.99963 D242 1.11520 0.00002 -0.00164 -0.00170 -0.00334 1.11186 D243 -3.08609 0.00005 -0.00169 -0.00156 -0.00325 -3.08933 Item Value Threshold Converged? Maximum Force 0.003077 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.355995 0.001800 NO RMS Displacement 0.084445 0.001200 NO Predicted change in Energy=-1.682661D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:02:36 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.314751 -0.401088 -0.354873 2 6 0 5.605484 0.178485 1.205556 3 6 0 6.137311 1.617432 1.181381 4 6 0 6.591216 1.994524 -0.242917 5 6 0 7.346305 0.843211 -0.855487 6 1 0 7.011451 1.652546 1.844324 7 1 0 5.697299 2.217292 -0.843910 8 1 0 7.941352 1.025611 -1.744115 9 1 0 5.348124 -0.138887 2.218298 10 8 0 6.568959 -0.773108 0.741854 11 8 0 4.451203 0.163139 0.384760 12 8 0 5.199141 2.509437 1.735087 13 1 0 4.368352 2.400930 1.243579 14 8 0 7.338263 3.200599 -0.278238 15 1 0 8.177850 3.044091 0.184327 16 6 0 8.103672 -1.508186 -1.005471 17 8 0 8.452312 -2.600502 -0.289089 18 8 0 8.408628 -1.438946 -2.174564 19 6 0 8.567532 -2.608569 1.144237 20 1 0 9.306409 -3.381938 1.365195 21 1 0 8.924794 -1.646954 1.524644 22 1 0 7.613659 -2.856410 1.613657 23 6 0 2.261460 -0.628755 1.043148 24 6 0 1.253148 -0.367678 -1.150461 25 6 0 1.942079 -1.723638 -1.374304 26 6 0 3.430331 -1.615991 -0.975517 27 6 0 3.621440 -1.013347 0.467641 28 1 0 1.709446 -1.555922 1.250302 29 1 0 1.923666 -1.931779 -2.452750 30 1 0 3.830956 -2.639711 -0.979891 31 1 0 4.099332 -1.744670 1.122538 32 1 0 1.616420 0.329760 -1.911312 33 8 0 1.544484 0.187614 0.114991 34 8 0 -0.163852 -0.399298 -1.356273 35 8 0 1.353706 -2.781496 -0.638238 36 1 0 0.534403 -3.043803 -1.110309 37 8 0 4.061335 -0.833355 -1.966160 38 1 0 4.617624 -0.183852 -1.502591 39 6 0 2.365014 0.156775 2.355137 40 8 0 1.530726 1.191032 2.494619 41 8 0 3.128777 -0.186775 3.230425 42 6 0 -2.148425 0.264258 -0.212982 43 6 0 -3.836585 -1.012838 -1.257012 44 6 0 -3.193197 -2.201935 -0.482259 45 6 0 -1.657449 -2.194925 -0.560287 46 6 0 -1.030316 -0.782185 -0.273241 47 1 0 -2.742765 0.082774 0.693737 48 1 0 -3.543122 -3.130582 -0.954433 49 1 0 -1.311098 -2.900348 0.201115 50 1 0 -0.483209 -0.782057 0.667041 51 1 0 -4.070556 -1.294753 -2.287771 52 8 0 -2.959152 0.103397 -1.376949 53 8 0 -4.998286 -0.623783 -0.567555 54 8 0 -3.529312 -2.177702 0.890900 55 1 0 -4.498300 -2.282475 0.941757 56 8 0 -1.224905 -2.700666 -1.824751 57 1 0 -0.946563 -1.915967 -2.337040 58 6 0 -1.595418 1.675607 -0.102723 59 8 0 -2.190994 2.544878 -0.924844 60 8 0 -0.735196 1.979763 0.702142 61 6 0 -1.702928 3.902088 -0.854525 62 1 0 -2.265017 4.447366 -1.612832 63 1 0 -1.879893 4.318562 0.140441 64 1 0 -0.632632 3.929190 -1.071889 65 6 0 -7.418553 -0.581997 -0.392697 66 6 0 -6.990263 1.607363 0.449897 67 6 0 -6.215848 2.098974 -0.808236 68 6 0 -6.204841 1.032518 -1.915779 69 6 0 -6.186451 -0.389708 -1.331583 70 1 0 -8.206694 -1.078213 -0.972945 71 1 0 -5.185523 2.340785 -0.522983 72 1 0 -7.142855 1.146481 -2.470935 73 1 0 -6.229270 -1.115100 -2.152980 74 1 0 -6.309559 1.127777 1.163850 75 8 0 -7.976348 0.638016 0.034525 76 8 0 -7.625043 2.646844 1.082937 77 1 0 -7.855531 3.270492 0.364174 78 8 0 -6.877323 3.269232 -1.319831 79 1 0 -6.258225 4.010986 -1.307445 80 8 0 -5.168590 1.241123 -2.855368 81 1 0 -4.314599 1.193573 -2.384064 82 6 0 -7.080737 -1.554565 0.751846 83 8 0 -7.462693 -1.099154 1.945504 84 8 0 -6.551227 -2.638143 0.568659 85 1 0 0.967014 1.307528 1.696787 86 6 0 -7.210181 -1.970773 3.066469 87 1 0 -7.693787 -2.938049 2.910442 88 1 0 -6.134762 -2.119426 3.198146 89 1 0 -7.634633 -1.456006 3.928162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1330131 0.0226268 0.0216795 Leave Link 202 at Thu Mar 27 12:02:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7777.2667508950 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:02:36 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 726 729 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:02:39 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:02:39 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.003101 0.008211 0.001636 Rot= 1.000000 0.000463 -0.000248 -0.000249 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86155193348 Leave Link 401 at Thu Mar 27 12:02:45 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.93904863028 DIIS: error= 3.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93904863028 IErMin= 1 ErrMin= 3.19D-03 ErrMax= 3.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.352 Goal= None Shift= 0.000 GapD= 1.352 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.36D-04 MaxDP=2.87D-02 OVMax= 2.29D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.36D-04 CP: 1.00D+00 E= -2856.96256335479 Delta-E= -0.023514724508 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96256335479 IErMin= 2 ErrMin= 3.28D-04 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: -0.549D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.547D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=3.46D-03 DE=-2.35D-02 OVMax= 5.40D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.55D-05 CP: 1.00D+00 1.08D+00 E= -2856.96256418756 Delta-E= -0.000000832772 Rises=F Damp=F DIIS: error= 3.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96256418756 IErMin= 2 ErrMin= 3.28D-04 ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-04 BMatP= 2.62D-04 IDIUse=3 WtCom= 3.37D-01 WtEn= 6.63D-01 Coeff-Com: -0.483D-01 0.642D+00 0.407D+00 Coeff-En: 0.000D+00 0.499D+00 0.501D+00 Coeff: -0.163D-01 0.547D+00 0.469D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=2.30D-03 DE=-8.33D-07 OVMax= 4.23D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.09D+00 3.97D-01 E= -2856.96288171380 Delta-E= -0.000317526237 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96288171380 IErMin= 4 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-05 BMatP= 2.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.186D-01 0.208D+00 0.293D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.124D+00 0.876D+00 Coeff: -0.186D-01 0.207D+00 0.292D+00 0.519D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.24D-06 MaxDP=9.02D-04 DE=-3.18D-04 OVMax= 1.92D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96282318466 Delta-E= 0.000058529136 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96282318466 IErMin= 1 ErrMin= 8.28D-05 ErrMax= 8.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.24D-06 MaxDP=9.02D-04 DE= 5.85D-05 OVMax= 1.32D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2856.96281491970 Delta-E= 0.000008264957 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96282318466 IErMin= 1 ErrMin= 8.28D-05 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 1.24D-05 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01 Coeff-Com: 0.600D+00 0.400D+00 Coeff-En: 0.649D+00 0.351D+00 Coeff: 0.628D+00 0.372D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=6.97D-04 DE= 8.26D-06 OVMax= 1.09D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.39D-06 CP: 1.00D+00 9.40D-01 E= -2856.96283308948 Delta-E= -0.000018169780 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96283308948 IErMin= 3 ErrMin= 4.46D-05 ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-01 0.169D+00 0.779D+00 Coeff: 0.521D-01 0.169D+00 0.779D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.84D-04 DE=-1.82D-05 OVMax= 2.50D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 9.55D-01 8.55D-01 E= -2856.96283360758 Delta-E= -0.000000518095 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96283360758 IErMin= 4 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.828D-01 0.498D+00 0.424D+00 Coeff: -0.445D-02 0.828D-01 0.498D+00 0.424D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.83D-07 MaxDP=6.21D-05 DE=-5.18D-07 OVMax= 7.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 9.57D-01 8.62D-01 4.43D-01 E= -2856.96283389285 Delta-E= -0.000000285272 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96283389285 IErMin= 5 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 3.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02 0.480D-01 0.293D+00 0.262D+00 0.401D+00 Coeff: -0.366D-02 0.480D-01 0.293D+00 0.262D+00 0.401D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.15D-05 DE=-2.85D-07 OVMax= 2.69D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.94D-08 CP: 1.00D+00 9.57D-01 8.64D-01 4.48D-01 6.26D-01 E= -2856.96283389939 Delta-E= -0.000000006541 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96283389939 IErMin= 6 ErrMin= 5.75D-07 ErrMax= 5.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 7.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.152D-01 0.931D-01 0.864D-01 0.214D+00 0.592D+00 Coeff: -0.136D-02 0.152D-01 0.931D-01 0.864D-01 0.214D+00 0.592D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=3.05D-06 DE=-6.54D-09 OVMax= 4.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 9.57D-01 8.63D-01 4.48D-01 6.72D-01 CP: 8.69D-01 E= -2856.96283389952 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96283389952 IErMin= 7 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-04-0.119D-02-0.713D-02-0.445D-02 0.450D-01 0.350D+00 Coeff-Com: 0.618D+00 Coeff: -0.285D-04-0.119D-02-0.713D-02-0.445D-02 0.450D-01 0.350D+00 Coeff: 0.618D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.18D-06 DE=-1.26D-10 OVMax= 1.62D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.21D-09 CP: 1.00D+00 9.57D-01 8.63D-01 4.49D-01 6.91D-01 CP: 9.24D-01 7.41D-01 E= -2856.96283389987 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 7.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96283389987 IErMin= 8 ErrMin= 7.22D-08 ErrMax= 7.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 8.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-04-0.174D-02-0.106D-01-0.866D-02 0.932D-02 0.144D+00 Coeff-Com: 0.328D+00 0.539D+00 Coeff: 0.803D-04-0.174D-02-0.106D-01-0.866D-02 0.932D-02 0.144D+00 Coeff: 0.328D+00 0.539D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=3.72D-07 DE=-3.53D-10 OVMax= 1.17D-06 SCF Done: E(RB3LYP) = -2856.96283390 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0087 KE= 2.832432963512D+03 PE=-2.224597084892D+04 EE= 8.779308300615D+03 Leave Link 502 at Thu Mar 27 12:05:57 2014, MaxMem= 1048576000 cpu: 1530.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:05:57 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:05:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:06:52 2014, MaxMem= 1048576000 cpu: 436.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.41328506D+00 2.39600812D-01 3.52843043D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000962435 0.000370231 -0.000045183 2 6 0.000757777 -0.000962329 0.000624433 3 6 -0.000113768 0.000090779 0.000103181 4 6 -0.000503561 -0.000947354 -0.000145192 5 6 0.000250707 -0.000104250 -0.000413988 6 1 -0.000054897 -0.000259753 -0.000324453 7 1 0.000559074 -0.000130048 0.000416987 8 1 -0.000479532 -0.000036925 0.000171863 9 1 0.000174031 0.000180314 -0.000622286 10 8 -0.001400206 0.001257573 0.000616524 11 8 -0.000459403 -0.001392646 -0.001137325 12 8 0.000198572 0.000426775 0.000026769 13 1 -0.000244231 -0.000294069 0.000014181 14 8 0.000414760 0.000861941 0.000018905 15 1 -0.000080782 -0.000130366 0.000185156 16 6 -0.000386874 -0.000312512 -0.000749409 17 8 0.000063106 0.000962043 -0.000264487 18 8 0.000037451 -0.000717800 0.001373582 19 6 0.000231470 0.000294760 -0.000081205 20 1 -0.000198636 0.000165590 -0.000118003 21 1 -0.000279500 -0.000480818 -0.000016944 22 1 0.000253475 0.000034864 -0.000345156 23 6 -0.000612231 0.000828386 0.001569671 24 6 -0.000587947 -0.000077018 0.001523439 25 6 0.003104122 -0.000368905 0.000552747 26 6 -0.000018370 -0.001609418 -0.000755321 27 6 -0.000074689 0.000117056 0.000664507 28 1 0.000603849 0.000932490 0.000227298 29 1 -0.000534410 -0.000112654 0.000397433 30 1 0.000285876 0.000976754 -0.000277786 31 1 -0.000413286 0.000257670 -0.000207004 32 1 -0.001221499 0.000272046 0.000974081 33 8 0.000357960 0.000606189 -0.002157040 34 8 -0.001665903 -0.000085156 0.000411046 35 8 -0.002933186 -0.001179933 -0.000648608 36 1 0.001225287 0.000332119 -0.000231664 37 8 -0.000367837 0.000907220 -0.000585667 38 1 0.000890594 -0.000369319 0.000135393 39 6 -0.001457131 -0.000963832 0.001588301 40 8 0.000252285 -0.000266304 -0.000783903 41 8 0.000145726 0.000393399 -0.001107688 42 6 0.000530472 -0.000911384 -0.000383288 43 6 0.000717867 -0.000337224 0.000192710 44 6 -0.001473691 0.000610996 -0.001324639 45 6 -0.000038257 -0.002270198 0.001049495 46 6 0.002910604 0.000394062 -0.002011152 47 1 -0.000150929 0.000523517 -0.000618344 48 1 0.000357401 0.000294021 0.000375676 49 1 -0.000539538 0.000537340 -0.000239363 50 1 -0.000142565 -0.000035726 0.000247229 51 1 -0.000076598 0.000144134 0.000685067 52 8 -0.000280862 -0.000205055 0.000568681 53 8 -0.000340784 -0.000382641 -0.000437632 54 8 -0.000011307 -0.000425755 0.001531418 55 1 0.000536595 0.000045924 -0.000816774 56 8 0.001603644 0.002546750 0.000461431 57 1 -0.000207181 -0.000752106 -0.000059382 58 6 0.000885016 0.000860531 0.001593204 59 8 0.000314615 0.000206917 -0.000220198 60 8 -0.001123336 -0.000249113 -0.001258168 61 6 -0.000080653 0.000060191 0.000034664 62 1 0.000289902 -0.000034544 0.000299034 63 1 0.000067741 -0.000130864 -0.000255143 64 1 -0.000298964 0.000029684 0.000049480 65 6 0.001272554 -0.000155671 -0.001201542 66 6 0.000287066 -0.001476752 -0.001567197 67 6 -0.000716507 0.000626681 -0.000511247 68 6 0.000074788 -0.000887158 -0.000436478 69 6 -0.001287619 0.000035149 -0.000353266 70 1 0.000178888 0.000600964 0.000237522 71 1 -0.000135661 -0.000023742 0.000284242 72 1 0.000410415 0.000269343 0.000457776 73 1 0.000083583 0.000187704 0.000653907 74 1 -0.000367826 0.000256135 -0.000352789 75 8 -0.000155988 0.000971047 0.000753439 76 8 0.000359571 0.001210026 0.000248348 77 1 -0.000925048 -0.000279679 0.000433752 78 8 -0.000476659 -0.000943053 0.001661988 79 1 0.000928576 0.000011472 -0.000553466 80 8 0.000378624 -0.000253868 -0.000399784 81 1 0.000057388 0.000486016 0.000244277 82 6 -0.000330930 -0.002604622 -0.000275254 83 8 0.000273681 0.000282581 0.000478923 84 8 -0.000311855 0.001791721 0.000723262 85 1 0.000375554 -0.000193460 -0.000187679 86 6 -0.000317881 0.000347115 -0.000445570 87 1 0.000251362 0.000149748 0.000112221 88 1 -0.000224844 -0.000047225 0.000066280 89 1 0.000188899 -0.000346722 -0.000112853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104122 RMS 0.000774206 Leave Link 716 at Thu Mar 27 12:06:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003680890 RMS 0.000514420 Search for a local minimum. Step number 25 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51442D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -2.23D-04 DEPred=-1.68D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 2.2409D+00 1.4879D+00 Trust test= 1.33D+00 RLast= 4.96D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00002 0.00226 0.00347 0.00357 0.00464 Eigenvalues --- 0.00486 0.00515 0.00554 0.00590 0.00720 Eigenvalues --- 0.00801 0.00858 0.01018 0.01078 0.01141 Eigenvalues --- 0.01259 0.01272 0.01289 0.01348 0.01362 Eigenvalues --- 0.01417 0.01444 0.01484 0.01485 0.01520 Eigenvalues --- 0.01535 0.01548 0.01576 0.01619 0.01643 Eigenvalues --- 0.01724 0.01872 0.01988 0.02104 0.02190 Eigenvalues --- 0.02212 0.02248 0.02362 0.02613 0.02960 Eigenvalues --- 0.03047 0.03199 0.03321 0.03671 0.03686 Eigenvalues --- 0.03771 0.03814 0.04026 0.04069 0.04333 Eigenvalues --- 0.04487 0.04507 0.04625 0.04687 0.04753 Eigenvalues --- 0.04800 0.04831 0.04928 0.04974 0.04990 Eigenvalues --- 0.05133 0.05173 0.05211 0.05258 0.05375 Eigenvalues --- 0.05413 0.05538 0.05590 0.05706 0.05809 Eigenvalues --- 0.05942 0.06038 0.06138 0.06150 0.06442 Eigenvalues --- 0.06508 0.06539 0.06807 0.06834 0.06895 Eigenvalues --- 0.07049 0.07096 0.07163 0.07313 0.07389 Eigenvalues --- 0.07480 0.07531 0.07695 0.07776 0.07911 Eigenvalues --- 0.08216 0.08723 0.08793 0.09346 0.09448 Eigenvalues --- 0.09563 0.09677 0.10104 0.10241 0.10254 Eigenvalues --- 0.10577 0.10710 0.10718 0.10742 0.11264 Eigenvalues --- 0.11464 0.12002 0.12780 0.13211 0.13298 Eigenvalues --- 0.14486 0.15696 0.15738 0.15860 0.15914 Eigenvalues --- 0.15931 0.15969 0.15988 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16015 0.16020 0.16038 0.16062 0.16134 Eigenvalues --- 0.16246 0.16351 0.16463 0.17136 0.17251 Eigenvalues --- 0.17819 0.17944 0.18372 0.18868 0.19096 Eigenvalues --- 0.19099 0.19399 0.19632 0.19932 0.20356 Eigenvalues --- 0.20423 0.20579 0.21575 0.21918 0.22931 Eigenvalues --- 0.23223 0.23740 0.24198 0.24858 0.24935 Eigenvalues --- 0.24973 0.24996 0.25028 0.25045 0.25137 Eigenvalues --- 0.25215 0.25535 0.25743 0.26071 0.26559 Eigenvalues --- 0.26658 0.26820 0.26939 0.27161 0.27354 Eigenvalues --- 0.27513 0.27763 0.27933 0.28122 0.28170 Eigenvalues --- 0.28452 0.29077 0.30085 0.30347 0.30408 Eigenvalues --- 0.30445 0.30494 0.30547 0.30584 0.30682 Eigenvalues --- 0.30730 0.30775 0.30789 0.30840 0.30935 Eigenvalues --- 0.30964 0.30991 0.31063 0.31089 0.31103 Eigenvalues --- 0.31319 0.31535 0.31664 0.31775 0.31801 Eigenvalues --- 0.31819 0.31879 0.31917 0.31944 0.31947 Eigenvalues --- 0.31972 0.32328 0.32457 0.33435 0.33763 Eigenvalues --- 0.34341 0.35098 0.37763 0.38326 0.38811 Eigenvalues --- 0.40174 0.40639 0.40686 0.40752 0.40841 Eigenvalues --- 0.41255 0.41383 0.41512 0.41646 0.41971 Eigenvalues --- 0.42149 0.42797 0.42921 0.43154 0.43333 Eigenvalues --- 0.43738 0.44122 0.44266 0.44688 0.45164 Eigenvalues --- 0.45461 0.46177 0.47358 0.49839 0.52210 Eigenvalues --- 0.52353 0.52509 0.53308 0.53369 0.53444 Eigenvalues --- 0.53548 0.53781 0.53831 0.53890 0.54061 Eigenvalues --- 0.54253 0.54275 0.54982 0.58877 0.60209 Eigenvalues --- 0.67794 0.82473 0.88941 0.89886 0.90616 Eigenvalues --- 1.03273 Eigenvalue 1 is 1.58D-05 Eigenvector: D226 D224 D225 D106 D108 1 0.36087 0.35122 0.34715 -0.18217 -0.18191 D103 D105 D107 D110 D104 1 -0.16819 -0.16793 -0.16682 0.15995 -0.15284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.96188882D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.63D-05 SmlDif= 1.00D-05 RMS Error= 0.2198553289D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.01560 0.03639 3.73146 -1.50788 -1.27557 Iteration 1 RMS(Cart)= 0.15471134 RMS(Int)= 0.01026500 Iteration 2 RMS(Cart)= 0.01338399 RMS(Int)= 0.00070490 Iteration 3 RMS(Cart)= 0.00061156 RMS(Int)= 0.00037520 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00037520 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037520 ITry= 1 IFail=0 DXMaxC= 6.11D-01 DCOld= 1.00D+10 DXMaxT= 1.49D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53526 -0.00028 0.00061 -0.00128 -0.00067 2.53458 R2 2.60303 0.00059 -0.00108 0.00182 0.00073 2.60377 R3 2.84800 -0.00002 0.00125 -0.00188 -0.00063 2.84737 R4 2.89936 -0.00015 0.00010 0.00022 0.00031 2.89967 R5 2.06370 -0.00067 -0.00007 0.00068 0.00061 2.06432 R6 2.70491 -0.00147 0.00139 0.00406 0.00544 2.71034 R7 2.67669 0.00037 -0.00140 -0.00101 -0.00241 2.67428 R8 2.91340 -0.00026 0.00002 0.00049 0.00050 2.91390 R9 2.07427 -0.00025 -0.00062 0.00118 0.00057 2.07483 R10 2.66071 0.00013 0.00035 -0.00186 -0.00151 2.65919 R11 2.84774 -0.00015 0.00067 0.00026 0.00094 2.84867 R12 2.07862 -0.00071 0.00014 0.00044 0.00058 2.07920 R13 2.68178 0.00079 -0.00048 -0.00214 -0.00263 2.67915 R14 2.05017 -0.00041 0.00001 0.00035 0.00036 2.05053 R15 2.72507 -0.00103 -0.00007 0.00442 0.00435 2.72942 R16 1.83563 0.00023 -0.00004 -0.00097 -0.00101 1.83462 R17 1.83544 0.00004 0.00008 -0.00015 -0.00007 1.83537 R18 2.55491 -0.00122 -0.00056 0.00452 0.00396 2.55888 R19 2.28694 -0.00136 0.00004 -0.00065 -0.00061 2.28633 R20 2.71737 -0.00056 0.00026 0.00167 0.00194 2.71931 R21 2.06393 -0.00028 -0.00037 0.00031 -0.00006 2.06386 R22 2.06754 -0.00052 0.00001 0.00094 0.00094 2.06849 R23 2.06288 -0.00038 -0.00009 -0.00038 -0.00047 2.06241 R24 2.88372 0.00085 -0.00197 0.00151 -0.00055 2.88317 R25 2.07635 -0.00105 0.00006 0.00003 0.00010 2.07645 R26 2.70038 0.00017 0.00085 -0.00521 -0.00386 2.69652 R27 2.89634 -0.00099 0.00173 -0.00233 -0.00059 2.89574 R28 2.90512 0.00127 -0.00196 -0.00131 -0.00310 2.90202 R29 2.06774 -0.00091 0.00051 -0.00222 -0.00171 2.06604 R30 2.66886 -0.00165 0.00210 -0.00346 -0.00056 2.66830 R31 2.70650 -0.00128 -0.00095 0.00437 0.00342 2.70992 R32 2.91870 -0.00034 0.00216 -0.00568 -0.00399 2.91472 R33 2.07587 -0.00036 -0.00039 0.00101 0.00062 2.07649 R34 2.67718 0.00088 0.00123 -0.00901 -0.00778 2.66940 R35 2.97739 0.00075 -0.00128 0.00215 0.00008 2.97747 R36 2.07743 -0.00080 0.00015 0.00153 0.00168 2.07911 R37 2.66717 0.00085 -0.00175 0.00579 0.00405 2.67121 R38 2.06327 -0.00048 -0.00013 -0.00038 -0.00052 2.06275 R39 2.71905 -0.00223 0.00244 0.00025 0.00269 2.72174 R40 1.85435 -0.00100 0.00135 -0.00139 -0.00004 1.85431 R41 1.83820 0.00033 -0.00036 0.00070 0.00034 1.83854 R42 2.52487 -0.00085 0.00029 0.00060 0.00089 2.52577 R43 2.28921 -0.00082 -0.00048 0.00060 0.00012 2.28933 R44 1.85913 -0.00009 0.00006 -0.00003 0.00003 1.85916 R45 2.89618 0.00001 0.00052 -0.00315 -0.00262 2.89356 R46 2.07725 -0.00051 -0.00056 0.00147 0.00091 2.07816 R47 2.69773 -0.00041 0.00049 0.00055 0.00105 2.69877 R48 2.87206 0.00073 -0.00076 0.00105 0.00029 2.87235 R49 2.94466 -0.00024 0.00089 0.00061 0.00149 2.94616 R50 2.06723 -0.00067 -0.00010 0.00141 0.00131 2.06854 R51 2.69261 0.00039 -0.00117 0.00405 0.00288 2.69550 R52 2.65657 0.00051 -0.00125 -0.00105 -0.00230 2.65427 R53 2.90592 0.00054 -0.00049 -0.00069 -0.00118 2.90473 R54 2.07679 -0.00052 -0.00026 0.00042 0.00016 2.07695 R55 2.67189 0.00056 -0.00062 -0.00161 -0.00224 2.66966 R56 2.97085 -0.00074 -0.00082 0.00038 -0.00044 2.97041 R57 2.06777 -0.00068 0.00002 0.00089 0.00091 2.06868 R58 2.70022 -0.00057 0.00102 -0.00070 0.00031 2.70053 R59 2.05577 0.00014 -0.00108 0.00118 0.00010 2.05587 R60 2.70585 0.00036 -0.00128 0.00059 -0.00070 2.70515 R61 1.84430 -0.00058 0.00049 -0.00060 -0.00011 1.84419 R62 1.84736 -0.00063 0.00107 -0.00008 0.00099 1.84835 R63 2.52561 0.00001 -0.00105 0.00199 0.00094 2.52655 R64 2.29918 -0.00169 0.00030 -0.00036 -0.00006 2.29912 R65 2.72879 -0.00007 0.00044 -0.00113 -0.00069 2.72810 R66 2.05998 -0.00037 -0.00027 0.00047 0.00020 2.06017 R67 2.06554 -0.00029 -0.00019 0.00044 0.00024 2.06578 R68 2.06449 -0.00030 -0.00016 0.00016 0.00000 2.06449 R69 2.94976 -0.00044 0.00146 0.00021 0.00174 2.95151 R70 2.07361 -0.00053 -0.00063 0.00178 0.00114 2.07475 R71 2.66048 0.00049 -0.00100 0.00028 -0.00066 2.65982 R72 2.90919 0.00058 -0.00025 -0.00080 -0.00105 2.90814 R73 2.94233 -0.00066 0.00251 -0.00596 -0.00350 2.93884 R74 2.07275 -0.00057 -0.00031 0.00195 0.00164 2.07439 R75 2.72837 -0.00088 0.00052 0.00657 0.00704 2.73541 R76 2.59396 0.00128 -0.00098 -0.00521 -0.00619 2.58777 R77 2.90557 0.00016 -0.00120 0.00325 0.00202 2.90759 R78 2.07131 -0.00006 -0.00027 -0.00121 -0.00148 2.06983 R79 2.71804 -0.00136 0.00120 0.00405 0.00525 2.72329 R80 2.90573 -0.00022 -0.00064 0.00076 0.00011 2.90584 R81 2.07100 -0.00056 -0.00022 -0.00008 -0.00031 2.07069 R82 2.67258 0.00046 0.00046 -0.00101 -0.00055 2.67203 R83 2.07244 -0.00062 -0.00001 0.00077 0.00076 2.07319 R84 1.85028 -0.00028 0.00035 0.00210 0.00245 1.85272 R85 1.82594 0.00060 0.00010 -0.00320 -0.00310 1.82284 R86 1.84545 0.00014 -0.00016 0.00139 0.00123 1.84668 R87 2.51987 0.00017 -0.00116 0.00054 -0.00062 2.51925 R88 2.30522 -0.00183 0.00032 0.00081 0.00112 2.30634 R89 2.72543 -0.00037 0.00088 -0.00101 -0.00013 2.72531 R90 2.06477 -0.00026 -0.00027 0.00050 0.00023 2.06500 R91 2.06661 -0.00021 -0.00038 0.00037 -0.00001 2.06660 R92 2.05942 -0.00033 -0.00031 0.00036 0.00005 2.05947 A1 2.16557 -0.00018 -0.00005 0.00098 0.00091 2.16648 A2 2.10356 0.00016 -0.00156 0.00303 0.00147 2.10503 A3 2.01389 0.00002 0.00162 -0.00402 -0.00239 2.01149 A4 1.94858 -0.00010 0.00130 -0.00318 -0.00187 1.94671 A5 1.96609 -0.00022 0.00053 -0.00505 -0.00456 1.96153 A6 1.85824 0.00040 -0.00109 0.01013 0.00904 1.86728 A7 1.83988 0.00015 -0.00136 0.00275 0.00138 1.84126 A8 1.92004 -0.00014 0.00103 -0.00567 -0.00465 1.91540 A9 1.93222 -0.00010 -0.00033 0.00056 0.00026 1.93247 A10 1.92411 0.00015 -0.00184 0.00336 0.00146 1.92557 A11 1.87186 -0.00006 0.00174 -0.00669 -0.00493 1.86692 A12 1.93586 -0.00008 -0.00059 0.00696 0.00638 1.94223 A13 1.89197 -0.00018 0.00041 -0.00103 -0.00061 1.89136 A14 1.98726 0.00003 0.00109 -0.00088 0.00019 1.98745 A15 1.84716 0.00014 -0.00063 -0.00266 -0.00327 1.84388 A16 1.91367 0.00018 -0.00159 -0.00009 -0.00168 1.91199 A17 1.89129 -0.00007 -0.00034 0.00047 0.00013 1.89142 A18 1.96693 -0.00027 0.00134 0.00040 0.00175 1.96867 A19 1.91754 -0.00004 0.00116 -0.00073 0.00042 1.91796 A20 1.95564 0.00009 0.00003 -0.00059 -0.00055 1.95509 A21 1.81531 0.00011 -0.00051 0.00057 0.00005 1.81537 A22 2.14733 -0.00034 0.00092 -0.00050 0.00041 2.14774 A23 2.06516 0.00027 -0.00174 0.00286 0.00112 2.06628 A24 2.07069 0.00007 0.00084 -0.00237 -0.00153 2.06916 A25 2.02954 0.00046 -0.00158 -0.00016 -0.00176 2.02777 A26 2.03135 -0.00032 -0.00027 -0.01099 -0.01125 2.02009 A27 1.87563 -0.00017 0.00012 0.00527 0.00539 1.88102 A28 1.88204 -0.00033 0.00101 0.00005 0.00105 1.88309 A29 2.09410 0.00021 0.00067 -0.00250 -0.00182 2.09228 A30 2.10239 0.00075 -0.00242 0.00357 0.00116 2.10355 A31 2.08646 -0.00095 0.00130 -0.00051 0.00079 2.08726 A32 2.15718 0.00038 0.00173 -0.00882 -0.00709 2.15008 A33 1.83365 -0.00008 -0.00035 -0.00004 -0.00039 1.83325 A34 1.94744 0.00036 -0.00020 -0.00185 -0.00205 1.94538 A35 1.93894 -0.00039 0.00104 0.00014 0.00117 1.94012 A36 1.90827 0.00006 -0.00004 -0.00164 -0.00169 1.90658 A37 1.92131 0.00006 -0.00012 0.00107 0.00095 1.92226 A38 1.91279 -0.00001 -0.00033 0.00220 0.00188 1.91466 A39 1.88197 -0.00032 0.00124 -0.01053 -0.00949 1.87248 A40 1.92429 -0.00016 -0.00067 0.01565 0.01340 1.93769 A41 1.97337 0.00121 -0.00203 -0.00828 -0.00928 1.96409 A42 1.93100 0.00022 0.00074 -0.00023 0.00090 1.93190 A43 1.88077 -0.00041 0.00246 -0.00050 0.00150 1.88228 A44 1.87245 -0.00054 -0.00159 0.00366 0.00279 1.87524 A45 1.88827 0.00061 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0.00718 -0.01754 -0.01036 -3.00961 D118 1.20925 0.00009 0.00719 -0.01267 -0.00547 1.20378 D119 -0.91545 0.00014 0.00590 -0.01576 -0.00986 -0.92532 D120 1.20127 0.00000 0.00706 -0.01593 -0.00887 1.19240 D121 -0.87342 0.00049 0.00707 -0.01106 -0.00398 -0.87740 D122 -2.99812 0.00054 0.00577 -0.01415 -0.00837 -3.00650 D123 -0.94862 -0.00049 0.00493 -0.01209 -0.00716 -0.95577 D124 -3.02330 0.00000 0.00495 -0.00722 -0.00227 -3.02557 D125 1.13518 0.00005 0.00365 -0.01031 -0.00666 1.12852 D126 1.34850 -0.00034 0.00346 -0.00470 -0.00125 1.34725 D127 -0.71198 -0.00038 0.00687 -0.00753 -0.00065 -0.71263 D128 -2.78413 -0.00010 0.00411 -0.00249 0.00162 -2.78252 D129 2.34788 -0.00019 0.00044 0.02015 0.02058 2.36846 D130 -0.84664 -0.00008 -0.00161 0.02154 0.01992 -0.82672 D131 -1.86964 0.00011 -0.00396 0.02737 0.02342 -1.84622 D132 1.21902 0.00021 -0.00601 0.02876 0.02276 1.24178 D133 0.23772 -0.00020 -0.00024 0.02045 0.02022 0.25794 D134 -2.95680 -0.00010 -0.00229 0.02184 0.01955 -2.93725 D135 1.60423 0.00005 0.01389 -0.02507 -0.01119 1.59305 D136 -0.45708 0.00010 0.01415 -0.02748 -0.01333 -0.47041 D137 -2.58385 0.00001 0.01495 -0.02691 -0.01197 -2.59582 D138 -0.44076 0.00042 0.01076 -0.01966 -0.00890 -0.44967 D139 -2.50208 0.00047 0.01102 -0.02207 -0.01105 -2.51313 D140 1.65434 0.00038 0.01182 -0.02150 -0.00969 1.64465 D141 -2.55288 -0.00025 0.01554 -0.02368 -0.00813 -2.56101 D142 1.66899 -0.00019 0.01580 -0.02608 -0.01027 1.65872 D143 -0.45778 -0.00029 0.01661 -0.02552 -0.00892 -0.46669 D144 -0.62334 -0.00020 -0.01230 0.01957 0.00728 -0.61607 D145 -2.73324 0.00011 -0.01433 0.02405 0.00972 -2.72351 D146 1.47375 0.00066 -0.01706 0.02500 0.00795 1.48170 D147 -2.34601 -0.00002 0.00674 -0.00987 -0.00314 -2.34915 D148 -0.21766 -0.00006 0.00711 -0.00926 -0.00214 -0.21980 D149 1.79066 -0.00037 0.00950 -0.01165 -0.00215 1.78851 D150 0.81702 -0.00043 -0.00014 0.00505 0.00489 0.82191 D151 2.90315 0.00004 -0.00159 0.00766 0.00606 2.90920 D152 -1.36451 0.00090 -0.00233 0.00617 0.00384 -1.36067 D153 2.87815 -0.00048 -0.00112 0.00481 0.00368 2.88182 D154 -1.31891 -0.00001 -0.00257 0.00742 0.00484 -1.31407 D155 0.69661 0.00085 -0.00330 0.00593 0.00262 0.69924 D156 -1.32938 -0.00078 0.00044 0.00620 0.00664 -1.32274 D157 0.75675 -0.00031 -0.00101 0.00881 0.00780 0.76455 D158 2.77228 0.00055 -0.00175 0.00732 0.00558 2.77786 D159 1.09460 0.00010 0.00302 0.00637 0.00940 1.10400 D160 -3.03411 0.00001 0.00272 0.00592 0.00863 -3.02548 D161 -0.99752 -0.00015 0.00450 0.00851 0.01301 -0.98451 D162 -2.19697 0.00008 -0.01066 0.01243 0.00177 -2.19520 D163 -0.15848 0.00010 -0.00811 0.00929 0.00116 -0.15731 D164 1.94961 0.00010 -0.00678 0.01228 0.00551 1.95512 D165 2.02933 0.00005 -0.00958 0.01106 0.00148 2.03082 D166 -2.21536 0.00007 -0.00704 0.00792 0.00088 -2.21448 D167 -0.10727 0.00007 -0.00570 0.01091 0.00522 -0.10205 D168 -0.02312 0.00063 -0.00976 0.01061 0.00084 -0.02228 D169 2.01537 0.00065 -0.00722 0.00747 0.00024 2.01561 D170 -2.15973 0.00065 -0.00588 0.01046 0.00459 -2.15514 D171 1.81957 -0.00021 0.00480 -0.01147 -0.00669 1.81289 D172 -0.38298 -0.00026 0.00307 -0.00775 -0.00468 -0.38766 D173 -2.45723 0.00022 0.00366 -0.01112 -0.00746 -2.46469 D174 2.72251 0.00018 0.00341 -0.02348 -0.02003 2.70248 D175 -1.45967 0.00017 0.00327 -0.02735 -0.02412 -1.48379 D176 0.63998 0.00006 0.00250 -0.02753 -0.02503 0.61494 D177 3.13840 -0.00008 0.00153 -0.00017 0.00136 3.13977 D178 0.05067 -0.00020 0.00375 -0.00185 0.00190 0.05256 D179 3.09945 0.00002 0.00013 -0.01535 -0.01522 3.08423 D180 -1.09211 0.00007 0.00010 -0.01597 -0.01587 -1.10798 D181 1.01558 -0.00003 0.00026 -0.01575 -0.01549 1.00009 D182 -2.47120 -0.00021 0.00583 -0.01525 -0.00943 -2.48063 D183 1.69060 0.00000 0.00704 -0.01534 -0.00830 1.68230 D184 -0.39823 -0.00019 0.00656 -0.01053 -0.00395 -0.40218 D185 1.78568 -0.00017 0.00352 -0.01117 -0.00765 1.77803 D186 -0.33570 0.00004 0.00472 -0.01126 -0.00653 -0.34223 D187 -2.42453 -0.00015 0.00425 -0.00645 -0.00218 -2.42670 D188 -0.46975 0.00007 0.00390 -0.01501 -0.01112 -0.48087 D189 -2.59113 0.00028 0.00510 -0.01510 -0.00999 -2.60113 D190 1.60323 0.00009 0.00463 -0.01029 -0.00564 1.59758 D191 -0.77531 -0.00002 -0.00322 0.00161 -0.00159 -0.77691 D192 -2.82439 0.00010 -0.00427 0.00491 0.00066 -2.82373 D193 1.44801 0.00043 -0.00618 0.00988 0.00371 1.45172 D194 2.31758 -0.00004 -0.00476 0.04553 0.04076 2.35834 D195 -0.85490 0.00034 -0.01174 0.01590 0.00415 -0.85075 D196 -1.93836 0.00007 -0.00613 0.04568 0.03956 -1.89880 D197 1.17235 0.00045 -0.01311 0.01605 0.00294 1.17529 D198 0.07407 -0.00034 -0.00251 0.04005 0.03755 0.11162 D199 -3.09841 0.00004 -0.00949 0.01042 0.00093 -3.09747 D200 1.60631 -0.00013 0.00928 -0.04989 -0.04061 1.56570 D201 -0.50652 0.00000 0.00917 -0.05447 -0.04525 -0.55177 D202 -2.60110 0.00032 0.00719 -0.04321 -0.03599 -2.63709 D203 -0.47261 -0.00018 0.00825 -0.03321 -0.02493 -0.49754 D204 -2.58545 -0.00005 0.00815 -0.03778 -0.02957 -2.61502 D205 1.60316 0.00026 0.00616 -0.02653 -0.02031 1.58285 D206 -2.56687 -0.00022 0.01012 -0.03953 -0.02941 -2.59628 D207 1.60348 -0.00009 0.01002 -0.04411 -0.03406 1.56943 D208 -0.49110 0.00023 0.00803 -0.03285 -0.02480 -0.51589 D209 1.22347 -0.00004 -0.00351 0.02290 0.01941 1.24288 D210 -0.88047 0.00016 -0.00509 0.03803 0.03287 -0.84760 D211 -2.94026 0.00049 -0.00612 0.02892 0.02279 -2.91748 D212 0.54865 0.00072 -0.01050 -0.08632 -0.09687 0.45178 D213 2.68181 0.00053 -0.00992 -0.08299 -0.09292 2.58888 D214 -1.54182 0.00034 -0.00997 -0.08227 -0.09218 -1.63399 D215 -0.57074 -0.00011 -0.00580 0.02107 0.01535 -0.55539 D216 1.47119 -0.00012 -0.00532 0.01728 0.01198 1.48317 D217 -2.79194 -0.00016 -0.00422 0.01178 0.00761 -2.78433 D218 1.53786 -0.00010 -0.00505 0.02381 0.01877 1.55663 D219 -2.70340 -0.00010 -0.00456 0.02002 0.01540 -2.68799 D220 -0.68335 -0.00014 -0.00346 0.01452 0.01104 -0.67231 D221 -2.64912 0.00002 -0.00708 0.03722 0.03026 -2.61886 D222 -0.60719 0.00002 -0.00660 0.03343 0.02689 -0.58030 D223 1.41287 -0.00002 -0.00549 0.02793 0.02252 1.43539 D224 2.09361 0.00031 -0.03826 0.35909 0.32099 2.41460 D225 -2.07712 0.00049 -0.03872 0.35516 0.31628 -1.76084 D226 0.01133 0.00055 -0.04085 0.37073 0.32987 0.34120 D227 -1.09215 -0.00044 0.00194 -0.00301 -0.00111 -1.09327 D228 0.99690 -0.00013 -0.00011 0.00135 0.00121 0.99810 D229 3.09316 -0.00009 0.00162 -0.00338 -0.00180 3.09136 D230 -3.12632 -0.00021 0.00084 0.00094 0.00180 -3.12452 D231 -1.03726 0.00010 -0.00121 0.00530 0.00411 -1.03315 D232 1.05900 0.00014 0.00052 0.00057 0.00111 1.06011 D233 1.12988 -0.00051 0.00173 -0.00082 0.00095 1.13082 D234 -3.06426 -0.00019 -0.00031 0.00355 0.00326 -3.06099 D235 -0.96799 -0.00016 0.00142 -0.00118 0.00026 -0.96773 D236 1.06289 -0.00031 0.00148 0.07118 0.07261 1.13551 D237 -1.15133 -0.00012 0.00174 0.06454 0.06631 -1.08502 D238 3.09008 -0.00049 0.00288 0.06424 0.06713 -3.12597 D239 3.11558 0.00017 -0.00234 -0.02025 -0.02256 3.09302 D240 0.00530 -0.00024 0.00482 0.00965 0.01444 0.01974 D241 -0.99963 0.00016 -0.00303 -0.00234 -0.00537 -1.00500 D242 1.11186 0.00001 -0.00241 -0.00279 -0.00519 1.10666 D243 -3.08933 0.00005 -0.00263 -0.00239 -0.00502 -3.09436 Item Value Threshold Converged? Maximum Force 0.003681 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.610712 0.001800 NO RMS Displacement 0.154446 0.001200 NO Predicted change in Energy=-2.858792D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:06:53 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.293964 -0.494927 -0.374931 2 6 0 5.679199 0.139832 1.264921 3 6 0 6.346655 1.520634 1.313871 4 6 0 6.801827 1.945859 -0.096687 5 6 0 7.430630 0.769923 -0.799678 6 1 0 7.236300 1.424093 1.950043 7 1 0 5.919315 2.288879 -0.657125 8 1 0 8.018476 0.953468 -1.693082 9 1 0 5.414328 -0.213223 2.264175 10 8 0 6.544226 -0.866032 0.719900 11 8 0 4.509601 0.273576 0.479520 12 8 0 5.522316 2.463957 1.954791 13 1 0 4.670425 2.477834 1.489370 14 8 0 7.658431 3.075441 -0.080243 15 1 0 8.482904 2.818274 0.364064 16 6 0 7.955882 -1.628440 -1.114756 17 8 0 8.250362 -2.778400 -0.463250 18 8 0 8.213468 -1.526204 -2.292461 19 6 0 8.434915 -2.851256 0.962004 20 1 0 9.116143 -3.690720 1.116978 21 1 0 8.893312 -1.937702 1.353709 22 1 0 7.488392 -3.036217 1.472880 23 6 0 2.254629 -0.442370 1.026110 24 6 0 1.248823 -0.267340 -1.174786 25 6 0 1.968991 -1.611670 -1.354940 26 6 0 3.452735 -1.416230 -0.981699 27 6 0 3.617572 -0.862385 0.484119 28 1 0 1.702446 -1.360932 1.268439 29 1 0 1.947176 -1.859719 -2.425186 30 1 0 3.944990 -2.398003 -1.047122 31 1 0 4.030396 -1.636072 1.134112 32 1 0 1.589770 0.408645 -1.963521 33 8 0 1.540625 0.337032 0.067529 34 8 0 -0.170437 -0.343557 -1.365388 35 8 0 1.435269 -2.658519 -0.570946 36 1 0 0.609840 -2.957626 -1.009203 37 8 0 3.970099 -0.525701 -1.949893 38 1 0 4.589861 0.064463 -1.487119 39 6 0 2.363637 0.391770 2.306915 40 8 0 1.561433 1.457497 2.391384 41 8 0 3.097460 0.055231 3.210178 42 6 0 -2.158825 0.319988 -0.225878 43 6 0 -3.822273 -1.029320 -1.219943 44 6 0 -3.149145 -2.173142 -0.401915 45 6 0 -1.615015 -2.137841 -0.490974 46 6 0 -1.019092 -0.702043 -0.258277 47 1 0 -2.746331 0.153646 0.688750 48 1 0 -3.485980 -3.125828 -0.834227 49 1 0 -1.248777 -2.809603 0.291952 50 1 0 -0.461552 -0.655312 0.674749 51 1 0 -4.046144 -1.355330 -2.240631 52 8 0 -2.971068 0.103940 -1.380495 53 8 0 -4.992602 -0.642658 -0.546395 54 8 0 -3.477224 -2.097842 0.970119 55 1 0 -4.442367 -2.228306 1.032285 56 8 0 -1.181229 -2.681057 -1.739556 57 1 0 -0.928602 -1.908542 -2.283694 58 6 0 -1.642538 1.748343 -0.165902 59 8 0 -2.285097 2.575613 -0.996740 60 8 0 -0.772385 2.101352 0.607686 61 6 0 -1.835960 3.947501 -0.978800 62 1 0 -2.422583 4.449929 -1.748195 63 1 0 -2.014103 4.392693 0.003584 64 1 0 -0.769447 3.997890 -1.210150 65 6 0 -7.419005 -0.676550 -0.385970 66 6 0 -7.048926 1.531135 0.433252 67 6 0 -6.304383 2.035900 -0.835373 68 6 0 -6.249364 0.949781 -1.923816 69 6 0 -6.184494 -0.462257 -1.318441 70 1 0 -8.188891 -1.199994 -0.967945 71 1 0 -5.287253 2.335085 -0.560351 72 1 0 -7.189612 1.020288 -2.482083 73 1 0 -6.199020 -1.200037 -2.130270 74 1 0 -6.345711 1.059528 1.131868 75 8 0 -8.012786 0.532875 0.021234 76 8 0 -7.698778 2.551567 1.074840 77 1 0 -7.875831 3.213337 0.373463 78 8 0 -7.037593 3.168728 -1.341224 79 1 0 -6.419120 3.855421 -1.617652 80 8 0 -5.220489 1.188026 -2.864024 81 1 0 -4.361313 1.118901 -2.403591 82 6 0 -7.070724 -1.628234 0.772162 83 8 0 -7.519455 -1.191472 1.949070 84 8 0 -6.510496 -2.700055 0.608228 85 1 0 0.989403 1.529543 1.594201 86 6 0 -7.287770 -2.058597 3.077906 87 1 0 -7.736370 -3.039061 2.900268 88 1 0 -6.214889 -2.176570 3.253856 89 1 0 -7.762459 -1.558481 3.921865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326860 0.0224288 0.0215095 Leave Link 202 at Thu Mar 27 12:06:53 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7764.8926268598 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:06:53 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 738 739 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:06:55 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:06:55 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.004678 0.016650 0.003888 Rot= 0.999999 0.000806 -0.000480 -0.000407 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86040691268 Leave Link 401 at Thu Mar 27 12:07:01 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.87885396536 DIIS: error= 4.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.87885396536 IErMin= 1 ErrMin= 4.30D-03 ErrMax= 4.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 4.54D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.356 Goal= None Shift= 0.000 GapD= 1.356 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.39D-04 MaxDP=5.44D-02 OVMax= 4.47D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.39D-04 CP: 9.99D-01 E= -2856.96136931455 Delta-E= -0.082515349193 Rises=F Damp=F DIIS: error= 5.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96136931455 IErMin= 2 ErrMin= 5.19D-04 ErrMax= 5.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 4.54D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.19D-03 Coeff-Com: -0.464D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.462D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.74D-05 MaxDP=6.43D-03 DE=-8.25D-02 OVMax= 1.02D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.16D-05 CP: 9.99D-01 1.08D+00 E= -2856.96118845445 Delta-E= 0.000180860105 Rises=F Damp=F DIIS: error= 7.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96136931455 IErMin= 2 ErrMin= 5.19D-04 ErrMax= 7.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 2.69D-01 WtEn= 7.31D-01 Coeff-Com: -0.479D-01 0.639D+00 0.409D+00 Coeff-En: 0.000D+00 0.539D+00 0.461D+00 Coeff: -0.129D-01 0.566D+00 0.447D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=4.99D-03 DE= 1.81D-04 OVMax= 7.58D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.69D-05 CP: 9.99D-01 1.09D+00 4.12D-01 E= -2856.96264116362 Delta-E= -0.001452709172 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96264116362 IErMin= 4 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: -0.194D-01 0.214D+00 0.266D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.494D-01 0.951D+00 Coeff: -0.194D-01 0.214D+00 0.265D+00 0.540D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=1.60D-03 DE=-1.45D-03 OVMax= 3.27D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.86D-06 CP: 9.99D-01 1.10D+00 5.18D-01 7.00D-01 E= -2856.96276367839 Delta-E= -0.000122514772 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96276367839 IErMin= 5 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: -0.520D-02 0.411D-01 0.112D+00 0.361D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.538D-01 0.946D+00 Coeff: -0.520D-02 0.410D-01 0.111D+00 0.360D+00 0.493D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=6.16D-04 DE=-1.23D-04 OVMax= 8.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96273631328 Delta-E= 0.000027365106 Rises=F Damp=F DIIS: error= 9.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96273631328 IErMin= 1 ErrMin= 9.17D-05 ErrMax= 9.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-06 BMatP= 7.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=6.16D-04 DE= 2.74D-05 OVMax= 5.97D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96273993864 Delta-E= -0.000003625353 Rises=F Damp=F DIIS: error= 8.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96273993864 IErMin= 2 ErrMin= 8.49D-05 ErrMax= 8.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 7.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D+00 0.597D+00 Coeff: 0.403D+00 0.597D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=5.53D-04 DE=-3.63D-06 OVMax= 7.92D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.79D-06 CP: 1.00D+00 9.86D-01 E= -2856.96274066557 Delta-E= -0.000000726935 Rises=F Damp=F DIIS: error= 8.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96274066557 IErMin= 3 ErrMin= 8.32D-05 ErrMax= 8.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-06 BMatP= 4.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01 0.470D+00 0.518D+00 Coeff: 0.124D-01 0.470D+00 0.518D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=3.03D-04 DE=-7.27D-07 OVMax= 4.33D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 1.00D+00 1.00D+00 5.43D-01 E= -2856.96274336926 Delta-E= -0.000002703684 Rises=F Damp=F DIIS: error= 8.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96274336926 IErMin= 4 ErrMin= 8.94D-06 ErrMax= 8.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 3.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.273D+00 0.321D+00 0.410D+00 Coeff: -0.430D-02 0.273D+00 0.321D+00 0.410D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=3.36D-05 DE=-2.70D-06 OVMax= 4.82D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.00D+00 5.46D-01 4.74D-01 E= -2856.96274346324 Delta-E= -0.000000093987 Rises=F Damp=F DIIS: error= 8.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96274346324 IErMin= 5 ErrMin= 8.94D-07 ErrMax= 8.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-02 0.125D+00 0.148D+00 0.221D+00 0.510D+00 Coeff: -0.284D-02 0.125D+00 0.148D+00 0.221D+00 0.510D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=5.10D-06 DE=-9.40D-08 OVMax= 9.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.00D+00 5.46D-01 4.85D-01 7.05D-01 E= -2856.96274346541 Delta-E= -0.000000002163 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96274346541 IErMin= 6 ErrMin= 4.25D-07 ErrMax= 4.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.386D-01 0.461D-01 0.763D-01 0.269D+00 0.571D+00 Coeff: -0.106D-02 0.386D-01 0.461D-01 0.763D-01 0.269D+00 0.571D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=3.38D-06 DE=-2.16D-09 OVMax= 5.24D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 1.00D+00 5.46D-01 4.88D-01 7.52D-01 CP: 8.40D-01 E= -2856.96274346555 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96274346555 IErMin= 7 ErrMin= 2.93D-07 ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.317D-02 0.403D-02 0.109D-01 0.848D-01 0.366D+00 Coeff-Com: 0.531D+00 Coeff: -0.191D-03 0.317D-02 0.403D-02 0.109D-01 0.848D-01 0.366D+00 Coeff: 0.531D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.71D-06 DE=-1.42D-10 OVMax= 2.63D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.71D-09 CP: 1.00D+00 1.00D+00 5.46D-01 4.90D-01 7.64D-01 CP: 8.86D-01 6.87D-01 E= -2856.96274346568 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96274346568 IErMin= 8 ErrMin= 8.12D-08 ErrMax= 8.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-12 BMatP= 6.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-04-0.466D-02-0.539D-02-0.642D-02 0.509D-02 0.122D+00 Coeff-Com: 0.317D+00 0.572D+00 Coeff: 0.647D-04-0.466D-02-0.539D-02-0.642D-02 0.509D-02 0.122D+00 Coeff: 0.317D+00 0.572D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=4.53D-07 DE=-1.35D-10 OVMax= 6.83D-07 SCF Done: E(RB3LYP) = -2856.96274347 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0087 KE= 2.832412513276D+03 PE=-2.222135853503D+04 EE= 8.767090651427D+03 Leave Link 502 at Thu Mar 27 12:10:20 2014, MaxMem= 1048576000 cpu: 1584.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:10:20 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:10:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:11:15 2014, MaxMem= 1048576000 cpu: 434.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.27782744D+00 1.85583757D-02 1.44292594D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750289 -0.000211260 0.000287142 2 6 0.000228474 -0.001062256 0.000197392 3 6 -0.000070662 0.000554111 0.000230042 4 6 -0.001117722 -0.001625321 -0.000214197 5 6 0.000113891 0.000315939 -0.000817862 6 1 0.000038413 -0.000293681 -0.000552297 7 1 0.000699640 -0.000455114 0.000471667 8 1 -0.000533936 -0.000079830 0.000226269 9 1 0.000565256 0.000030430 -0.000454999 10 8 -0.001717218 0.001953644 0.001012432 11 8 -0.000298607 -0.002893071 -0.003328775 12 8 0.000417109 0.000367447 0.000268585 13 1 -0.000623044 -0.000520941 -0.000180326 14 8 0.000746976 0.001364762 0.000236685 15 1 -0.000033791 -0.000121877 0.000135540 16 6 0.000801060 -0.000745552 0.000099380 17 8 -0.000471678 0.002048381 -0.000305420 18 8 -0.000274366 -0.001095883 0.001031387 19 6 0.000606199 0.000377558 -0.000624258 20 1 -0.000265726 0.000126875 -0.000092949 21 1 -0.000574708 -0.000569532 0.000012706 22 1 0.000148100 0.000062559 -0.000347853 23 6 0.000078990 0.001443979 0.003234826 24 6 -0.002911745 0.000264423 0.002288548 25 6 0.005903046 0.000583670 -0.000812816 26 6 -0.000016527 -0.001298307 -0.000210327 27 6 0.000199213 0.000085785 -0.000363787 28 1 0.000512188 0.001640156 0.000262886 29 1 -0.001060516 -0.000302183 0.000376865 30 1 0.000324273 0.001514898 -0.000019097 31 1 -0.000266570 -0.000128656 -0.000517788 32 1 -0.001638936 0.000355789 0.001355669 33 8 0.000079812 0.001293300 -0.003178749 34 8 -0.001880715 0.000294096 0.001209432 35 8 -0.004682425 -0.003053322 -0.000489429 36 1 0.001465945 0.000268990 -0.000562680 37 8 0.001307115 0.001080459 0.000966325 38 1 0.000899406 -0.000681998 0.000043207 39 6 -0.002851314 -0.002158106 0.003178351 40 8 -0.000147866 -0.000808372 -0.001095662 41 8 0.000834969 0.000957426 -0.001954089 42 6 0.000030392 -0.000309634 -0.000054174 43 6 0.001905365 -0.000080655 0.000054353 44 6 -0.002236140 0.000722038 -0.002349390 45 6 -0.000281863 -0.002977094 0.001270843 46 6 0.004413226 0.000131127 -0.003540001 47 1 0.000080264 0.000681357 -0.000824724 48 1 0.000560085 0.000285194 0.000544836 49 1 -0.000698219 0.000792015 -0.000228697 50 1 -0.000462042 0.000039253 0.000368614 51 1 -0.000232304 0.000188922 0.000981208 52 8 -0.000753102 -0.001245365 0.000422416 53 8 -0.000852845 -0.001174264 0.000157166 54 8 -0.000758116 -0.000775855 0.002435628 55 1 0.000845304 0.000130482 -0.000900278 56 8 0.002015738 0.003299719 0.000630873 57 1 0.000134898 -0.001166301 0.000253257 58 6 0.001322822 0.001315636 0.001483355 59 8 0.000473199 0.000184757 -0.000239077 60 8 -0.001598325 -0.000652198 -0.001402620 61 6 -0.000089431 0.000083229 0.000089760 62 1 0.000316964 0.000023133 0.000392373 63 1 0.000078938 -0.000129801 -0.000314240 64 1 -0.000307208 0.000053751 0.000055579 65 6 0.002379058 0.000628915 -0.001522838 66 6 0.000630479 -0.003400405 -0.003904508 67 6 -0.002174644 0.001532848 -0.001193697 68 6 -0.000269985 -0.001109475 -0.000154511 69 6 -0.001871323 0.000517501 -0.000971407 70 1 0.000388499 0.000649031 0.000507573 71 1 0.000578154 0.000246954 0.000421098 72 1 0.000399042 0.000415748 0.000536631 73 1 0.000150794 0.000144583 0.000972201 74 1 -0.000378907 0.000483429 -0.000463200 75 8 -0.000008181 0.001724582 0.001597425 76 8 0.000153945 0.003068424 0.000034392 77 1 -0.001990707 -0.000895934 0.001273310 78 8 -0.000976066 -0.003015292 0.004241257 79 1 0.002767010 0.000088856 -0.001449853 80 8 0.001432705 -0.000750415 -0.000971829 81 1 -0.000166575 0.001464763 0.000494130 82 6 -0.003276926 -0.005549110 -0.000681514 83 8 0.001139965 0.001167879 0.000980939 84 8 0.001241961 0.003401016 0.000710174 85 1 0.000728008 0.000715083 -0.000244821 86 6 -0.000373045 0.000455639 -0.000611888 87 1 0.000297879 0.000191004 0.000101040 88 1 -0.000236321 -0.000095991 0.000088237 89 1 0.000245288 -0.000378493 -0.000077376 ------------------------------------------------------------------- Cartesian Forces: Max 0.005903046 RMS 0.001362185 Leave Link 716 at Thu Mar 27 12:11:15 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004191304 RMS 0.000888319 Search for a local minimum. Step number 26 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .88832D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= 9.04D-05 DEPred=-2.86D-04 R=-3.16D-01 Trust test=-3.16D-01 RLast= 9.39D-01 DXMaxT set to 7.44D-01 ITU= -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00054 0.00173 0.00348 0.00357 0.00444 Eigenvalues --- 0.00476 0.00512 0.00554 0.00584 0.00719 Eigenvalues --- 0.00764 0.00853 0.01021 0.01060 0.01142 Eigenvalues --- 0.01241 0.01272 0.01284 0.01346 0.01361 Eigenvalues --- 0.01385 0.01433 0.01468 0.01485 0.01521 Eigenvalues --- 0.01533 0.01548 0.01566 0.01621 0.01648 Eigenvalues --- 0.01726 0.01864 0.01938 0.02000 0.02190 Eigenvalues --- 0.02211 0.02249 0.02341 0.02603 0.02964 Eigenvalues --- 0.03001 0.03196 0.03265 0.03595 0.03683 Eigenvalues --- 0.03750 0.03804 0.04000 0.04032 0.04332 Eigenvalues --- 0.04441 0.04488 0.04553 0.04713 0.04785 Eigenvalues --- 0.04829 0.04869 0.04932 0.04963 0.04997 Eigenvalues --- 0.05131 0.05183 0.05223 0.05266 0.05358 Eigenvalues --- 0.05412 0.05498 0.05561 0.05623 0.05799 Eigenvalues --- 0.05851 0.06002 0.06086 0.06255 0.06417 Eigenvalues --- 0.06514 0.06517 0.06740 0.06829 0.06898 Eigenvalues --- 0.07044 0.07085 0.07140 0.07174 0.07337 Eigenvalues --- 0.07395 0.07461 0.07559 0.07750 0.07832 Eigenvalues --- 0.07988 0.08411 0.08749 0.09359 0.09431 Eigenvalues --- 0.09553 0.09645 0.10088 0.10239 0.10254 Eigenvalues --- 0.10426 0.10712 0.10719 0.10725 0.11231 Eigenvalues --- 0.11419 0.12043 0.12760 0.13057 0.13225 Eigenvalues --- 0.14481 0.15674 0.15719 0.15859 0.15907 Eigenvalues --- 0.15934 0.15967 0.15982 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16008 Eigenvalues --- 0.16012 0.16022 0.16035 0.16099 0.16131 Eigenvalues --- 0.16231 0.16355 0.16482 0.17111 0.17203 Eigenvalues --- 0.17821 0.17982 0.18238 0.18642 0.19005 Eigenvalues --- 0.19131 0.19479 0.19653 0.19702 0.20328 Eigenvalues --- 0.20427 0.20607 0.21540 0.21924 0.22564 Eigenvalues --- 0.22963 0.23736 0.23947 0.24647 0.24948 Eigenvalues --- 0.24980 0.24995 0.25025 0.25045 0.25069 Eigenvalues --- 0.25219 0.25500 0.25765 0.25989 0.26575 Eigenvalues --- 0.26640 0.26864 0.27009 0.27165 0.27351 Eigenvalues --- 0.27513 0.27723 0.27909 0.27978 0.28143 Eigenvalues --- 0.28435 0.28928 0.29921 0.30325 0.30373 Eigenvalues --- 0.30439 0.30488 0.30540 0.30567 0.30630 Eigenvalues --- 0.30692 0.30778 0.30788 0.30836 0.30906 Eigenvalues --- 0.30955 0.30981 0.31059 0.31088 0.31095 Eigenvalues --- 0.31284 0.31375 0.31536 0.31669 0.31776 Eigenvalues --- 0.31805 0.31821 0.31899 0.31942 0.31945 Eigenvalues --- 0.31958 0.32143 0.32345 0.32472 0.33491 Eigenvalues --- 0.33963 0.34800 0.37343 0.38319 0.38746 Eigenvalues --- 0.39953 0.40389 0.40678 0.40744 0.40789 Eigenvalues --- 0.41133 0.41289 0.41501 0.41648 0.41881 Eigenvalues --- 0.42150 0.42802 0.42988 0.43152 0.43330 Eigenvalues --- 0.43741 0.44121 0.44216 0.44430 0.44690 Eigenvalues --- 0.45166 0.46035 0.46505 0.47948 0.51798 Eigenvalues --- 0.52335 0.52516 0.53306 0.53369 0.53424 Eigenvalues --- 0.53497 0.53764 0.53812 0.53856 0.54025 Eigenvalues --- 0.54203 0.54264 0.54484 0.55365 0.60204 Eigenvalues --- 0.66207 0.74817 0.88857 0.89535 0.90398 Eigenvalues --- 0.94072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-6.47953198D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.25D-05 SmlDif= 1.00D-05 RMS Error= 0.1770917160D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.42487 -0.66353 0.23548 1.19780 -0.19462 Iteration 1 RMS(Cart)= 0.25203061 RMS(Int)= 0.02437970 Iteration 2 RMS(Cart)= 0.04250965 RMS(Int)= 0.00723700 Iteration 3 RMS(Cart)= 0.00713167 RMS(Int)= 0.00043324 Iteration 4 RMS(Cart)= 0.00033858 RMS(Int)= 0.00027622 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00027622 ITry= 1 IFail=0 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 7.44D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53458 0.00001 0.00082 -0.00090 -0.00008 2.53450 R2 2.60377 0.00049 -0.00070 0.00134 0.00065 2.60442 R3 2.84737 -0.00005 0.00123 -0.00087 0.00036 2.84772 R4 2.89967 -0.00045 -0.00075 -0.00032 -0.00108 2.89860 R5 2.06432 -0.00056 -0.00186 -0.00010 -0.00196 2.06235 R6 2.71034 -0.00230 -0.00988 0.00121 -0.00866 2.70168 R7 2.67428 -0.00017 0.00430 -0.00054 0.00376 2.67804 R8 2.91390 -0.00046 -0.00098 0.00012 -0.00086 2.91304 R9 2.07483 -0.00026 -0.00128 0.00028 -0.00100 2.07384 R10 2.65919 0.00006 0.00269 -0.00053 0.00215 2.66135 R11 2.84867 -0.00022 -0.00144 0.00052 -0.00092 2.84776 R12 2.07920 -0.00094 -0.00179 -0.00033 -0.00212 2.07708 R13 2.67915 0.00142 0.00472 -0.00109 0.00363 2.68277 R14 2.05053 -0.00049 -0.00094 0.00007 -0.00086 2.04966 R15 2.72942 -0.00249 -0.00760 0.00083 -0.00677 2.72265 R16 1.83462 0.00062 0.00182 -0.00006 0.00177 1.83639 R17 1.83537 0.00007 0.00017 -0.00002 0.00015 1.83552 R18 2.55888 -0.00251 -0.00673 0.00227 -0.00445 2.55442 R19 2.28633 -0.00115 0.00036 -0.00063 -0.00027 2.28606 R20 2.71931 -0.00106 -0.00324 0.00109 -0.00215 2.71716 R21 2.06386 -0.00028 -0.00032 -0.00029 -0.00061 2.06326 R22 2.06849 -0.00071 -0.00204 0.00041 -0.00162 2.06686 R23 2.06241 -0.00030 0.00027 -0.00057 -0.00030 2.06211 R24 2.88317 0.00240 0.00160 0.00117 0.00291 2.88608 R25 2.07645 -0.00157 -0.00083 -0.00020 -0.00104 2.07542 R26 2.69652 0.00115 0.00637 -0.00323 0.00282 2.69934 R27 2.89574 -0.00091 0.00070 -0.00044 0.00026 2.89600 R28 2.90202 0.00302 0.00627 -0.00074 0.00529 2.90731 R29 2.06604 -0.00127 0.00180 -0.00133 0.00047 2.06651 R30 2.66830 -0.00151 0.00063 -0.00091 -0.00094 2.66736 R31 2.70992 -0.00219 -0.00519 0.00212 -0.00307 2.70685 R32 2.91472 0.00047 0.00568 0.00156 0.00758 2.92229 R33 2.07649 -0.00028 -0.00149 -0.00005 -0.00154 2.07495 R34 2.66940 0.00269 0.01258 -0.00493 0.00765 2.67705 R35 2.97747 -0.00145 -0.00082 -0.00368 -0.00384 2.97362 R36 2.07911 -0.00121 -0.00345 0.00039 -0.00306 2.07604 R37 2.67121 0.00037 -0.00583 0.00314 -0.00269 2.66852 R38 2.06275 -0.00032 0.00034 -0.00013 0.00021 2.06296 R39 2.72174 -0.00303 -0.00547 0.00050 -0.00497 2.71678 R40 1.85431 -0.00106 -0.00021 -0.00085 -0.00106 1.85325 R41 1.83854 0.00018 -0.00034 0.00041 0.00007 1.83860 R42 2.52577 -0.00051 -0.00245 -0.00106 -0.00351 2.52226 R43 2.28933 -0.00122 -0.00053 0.00056 0.00002 2.28936 R44 1.85916 -0.00017 0.00008 0.00025 0.00032 1.85948 R45 2.89356 0.00015 0.00451 -0.00200 0.00251 2.89607 R46 2.07816 -0.00083 -0.00194 0.00029 -0.00165 2.07652 R47 2.69877 -0.00047 -0.00211 -0.00011 -0.00222 2.69655 R48 2.87235 0.00090 0.00038 0.00111 0.00149 2.87384 R49 2.94616 -0.00055 -0.00349 -0.00223 -0.00572 2.94044 R50 2.06854 -0.00092 -0.00273 0.00065 -0.00209 2.06646 R51 2.69550 -0.00009 -0.00466 0.00111 -0.00354 2.69196 R52 2.65427 0.00065 0.00373 -0.00042 0.00331 2.65758 R53 2.90473 0.00097 0.00217 0.00077 0.00293 2.90767 R54 2.07695 -0.00063 -0.00083 -0.00023 -0.00106 2.07588 R55 2.66966 0.00143 0.00407 0.00026 0.00433 2.67398 R56 2.97041 -0.00060 0.00047 0.00154 0.00200 2.97241 R57 2.06868 -0.00088 -0.00228 0.00017 -0.00211 2.06657 R58 2.70053 -0.00093 -0.00065 -0.00092 -0.00156 2.69897 R59 2.05587 0.00008 -0.00035 0.00013 -0.00022 2.05565 R60 2.70515 0.00007 0.00151 0.00029 0.00180 2.70695 R61 1.84419 -0.00091 -0.00014 -0.00098 -0.00112 1.84307 R62 1.84835 -0.00103 -0.00176 0.00027 -0.00148 1.84687 R63 2.52655 -0.00009 -0.00189 -0.00052 -0.00240 2.52415 R64 2.29912 -0.00222 -0.00043 -0.00010 -0.00052 2.29860 R65 2.72810 0.00003 0.00117 -0.00025 0.00093 2.72903 R66 2.06017 -0.00044 -0.00081 -0.00026 -0.00107 2.05910 R67 2.06578 -0.00035 -0.00078 -0.00014 -0.00093 2.06486 R68 2.06449 -0.00031 -0.00036 -0.00015 -0.00051 2.06397 R69 2.95151 -0.00110 -0.00360 -0.00209 -0.00575 2.94576 R70 2.07475 -0.00085 -0.00240 0.00048 -0.00191 2.07284 R71 2.65982 0.00049 0.00218 0.00160 0.00374 2.66356 R72 2.90814 0.00067 0.00240 -0.00072 0.00169 2.90982 R73 2.93884 -0.00130 0.00512 -0.00206 0.00310 2.94193 R74 2.07439 -0.00074 -0.00324 0.00070 -0.00254 2.07185 R75 2.73541 -0.00187 -0.01251 -0.00003 -0.01250 2.72291 R76 2.58777 0.00311 0.01159 0.00282 0.01441 2.60218 R77 2.90759 -0.00003 -0.00316 0.00117 -0.00198 2.90562 R78 2.06983 0.00071 0.00244 0.00084 0.00328 2.07311 R79 2.72329 -0.00419 -0.01015 -0.00379 -0.01394 2.70935 R80 2.90584 -0.00032 -0.00055 0.00105 0.00052 2.90636 R81 2.07069 -0.00059 -0.00010 -0.00013 -0.00023 2.07047 R82 2.67203 0.00136 0.00076 -0.00125 -0.00050 2.67154 R83 2.07319 -0.00082 -0.00181 0.00015 -0.00166 2.07153 R84 1.85272 -0.00116 -0.00432 -0.00053 -0.00485 1.84787 R85 1.82284 0.00225 0.00545 0.00044 0.00589 1.82873 R86 1.84668 -0.00002 -0.00188 0.00053 -0.00135 1.84533 R87 2.51925 0.00049 0.00120 0.00115 0.00235 2.52160 R88 2.30634 -0.00251 -0.00272 -0.00074 -0.00347 2.30287 R89 2.72531 -0.00050 -0.00007 -0.00080 -0.00087 2.72443 R90 2.06500 -0.00031 -0.00069 -0.00002 -0.00071 2.06429 R91 2.06660 -0.00021 -0.00025 -0.00002 -0.00026 2.06633 R92 2.05947 -0.00034 -0.00049 -0.00011 -0.00060 2.05886 A1 2.16648 -0.00023 -0.00175 0.00051 -0.00122 2.16525 A2 2.10503 0.00026 -0.00219 0.00250 0.00029 2.10532 A3 2.01149 -0.00003 0.00391 -0.00307 0.00084 2.01233 A4 1.94671 -0.00007 0.00258 -0.00085 0.00172 1.94844 A5 1.96153 0.00011 0.00763 -0.00091 0.00673 1.96826 A6 1.86728 -0.00058 -0.01477 0.00057 -0.01420 1.85308 A7 1.84126 -0.00012 -0.00204 0.00082 -0.00121 1.84005 A8 1.91540 0.00049 0.00701 -0.00048 0.00652 1.92192 A9 1.93247 0.00021 0.00021 0.00084 0.00104 1.93351 A10 1.92557 -0.00001 -0.00171 0.00068 -0.00101 1.92455 A11 1.86692 0.00014 0.00758 -0.00124 0.00634 1.87326 A12 1.94223 -0.00042 -0.01062 0.00042 -0.01019 1.93204 A13 1.89136 -0.00027 0.00056 0.00074 0.00129 1.89265 A14 1.98745 0.00033 -0.00050 -0.00083 -0.00130 1.98616 A15 1.84388 0.00024 0.00589 0.00016 0.00604 1.84992 A16 1.91199 0.00028 0.00345 -0.00012 0.00332 1.91531 A17 1.89142 -0.00003 -0.00054 -0.00061 -0.00115 1.89028 A18 1.96867 -0.00050 -0.00328 0.00106 -0.00222 1.96645 A19 1.91796 -0.00021 -0.00111 -0.00113 -0.00224 1.91573 A20 1.95509 0.00027 0.00100 -0.00003 0.00097 1.95606 A21 1.81537 0.00017 0.00021 0.00077 0.00098 1.81634 A22 2.14774 -0.00056 -0.00084 -0.00039 -0.00123 2.14651 A23 2.06628 0.00032 -0.00148 0.00214 0.00065 2.06693 A24 2.06916 0.00024 0.00233 -0.00176 0.00056 2.06972 A25 2.02777 0.00048 0.00353 -0.00020 0.00333 2.03111 A26 2.02009 0.00167 0.01873 0.00006 0.01879 2.03889 A27 1.88102 -0.00050 -0.00931 0.00007 -0.00924 1.87177 A28 1.88309 -0.00026 -0.00233 0.00064 -0.00170 1.88139 A29 2.09228 -0.00009 0.00343 -0.00114 0.00233 2.09461 A30 2.10355 0.00109 -0.00179 0.00143 -0.00031 2.10324 A31 2.08726 -0.00100 -0.00199 -0.00017 -0.00212 2.08514 A32 2.15008 0.00062 0.01249 -0.00425 0.00824 2.15832 A33 1.83325 -0.00003 0.00026 -0.00053 -0.00026 1.83299 A34 1.94538 0.00051 0.00374 -0.00094 0.00280 1.94819 A35 1.94012 -0.00055 -0.00221 0.00026 -0.00196 1.93816 A36 1.90658 0.00018 0.00268 -0.00109 0.00159 1.90817 A37 1.92226 0.00004 -0.00152 0.00069 -0.00082 1.92144 A38 1.91466 -0.00013 -0.00276 0.00150 -0.00127 1.91340 A39 1.87248 -0.00057 0.01413 -0.00685 0.00748 1.87996 A40 1.93769 -0.00041 -0.02393 0.00720 -0.01564 1.92205 A41 1.96409 0.00215 0.01811 -0.00174 0.01572 1.97980 A42 1.93190 0.00015 -0.00023 0.00114 0.00063 1.93253 A43 1.88228 -0.00081 -0.00394 -0.00240 -0.00595 1.87633 A44 1.87524 -0.00052 -0.00394 0.00244 -0.00206 1.87318 A45 1.88639 0.00052 0.00525 0.00111 0.00625 1.89264 A46 1.96166 0.00160 0.00525 0.00068 0.00640 1.96807 A47 1.98451 -0.00179 0.00284 -0.00187 0.00086 1.98537 A48 1.88140 -0.00143 -0.00389 0.00228 -0.00147 1.87993 A49 1.81895 0.00061 -0.00707 -0.00098 -0.00798 1.81097 A50 1.92220 0.00039 -0.00357 -0.00104 -0.00507 1.91714 A51 1.88790 0.00022 0.03397 -0.00661 0.02852 1.91641 A52 1.87818 0.00029 0.00000 -0.00086 -0.00105 1.87712 A53 1.98936 -0.00106 -0.01700 0.00078 -0.01655 1.97281 A54 1.85813 0.00045 -0.00009 -0.00063 -0.00111 1.85701 A55 1.89976 0.00153 -0.00736 0.00556 -0.00201 1.89775 A56 1.94526 -0.00131 -0.00766 0.00135 -0.00604 1.93923 A57 1.95013 -0.00087 0.01182 -0.00107 0.01395 1.96408 A58 1.87857 -0.00017 -0.02817 0.01072 -0.01827 1.86031 A59 1.84021 0.00275 0.03859 -0.00927 0.02840 1.86861 A60 1.89883 0.00120 -0.00974 0.00218 -0.00833 1.89050 A61 1.95786 -0.00222 -0.00122 -0.00331 -0.00470 1.95317 A62 1.93659 -0.00063 -0.01278 0.00110 -0.01146 1.92513 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-0.03527 0.01466 -0.02060 -2.95784 D135 1.59305 0.00009 0.01150 -0.01595 -0.00444 1.58861 D136 -0.47041 0.00024 0.01509 -0.01908 -0.00400 -0.47441 D137 -2.59582 0.00023 0.01254 -0.01569 -0.00315 -2.59897 D138 -0.44967 0.00046 0.00824 -0.01516 -0.00690 -0.45656 D139 -2.51313 0.00061 0.01183 -0.01828 -0.00645 -2.51958 D140 1.64465 0.00059 0.00928 -0.01489 -0.00561 1.63904 D141 -2.56101 -0.00033 0.00556 -0.01699 -0.01141 -2.57241 D142 1.65872 -0.00018 0.00915 -0.02011 -0.01096 1.64776 D143 -0.46669 -0.00020 0.00660 -0.01672 -0.01011 -0.47681 D144 -0.61607 -0.00033 -0.00532 0.02248 0.01720 -0.59886 D145 -2.72351 -0.00011 -0.00877 0.02416 0.01542 -2.70810 D146 1.48170 0.00054 -0.00511 0.02375 0.01867 1.50037 D147 -2.34915 -0.00010 0.00269 -0.01300 -0.01033 -2.35948 D148 -0.21980 -0.00032 0.00061 -0.01499 -0.01437 -0.23417 D149 1.78851 -0.00092 0.00055 -0.01453 -0.01396 1.77455 D150 0.82191 -0.00065 -0.00641 -0.00795 -0.01438 0.80753 D151 2.90920 -0.00002 -0.00662 -0.00671 -0.01336 2.89584 D152 -1.36067 0.00102 -0.00072 -0.00950 -0.01024 -1.37091 D153 2.88182 -0.00064 -0.00432 -0.00686 -0.01119 2.87063 D154 -1.31407 -0.00001 -0.00453 -0.00563 -0.01017 -1.32424 D155 0.69924 0.00103 0.00137 -0.00842 -0.00705 0.69219 D156 -1.32274 -0.00106 -0.00937 -0.00687 -0.01625 -1.33899 D157 0.76455 -0.00043 -0.00959 -0.00563 -0.01523 0.74932 D158 2.77786 0.00062 -0.00368 -0.00842 -0.01211 2.76576 D159 1.10400 0.00026 -0.01898 -0.00826 -0.02722 1.07677 D160 -3.02548 -0.00017 -0.01768 -0.00630 -0.02400 -3.04948 D161 -0.98451 -0.00025 -0.02526 -0.00437 -0.02963 -1.01414 D162 -2.19520 0.00057 0.00057 0.02359 0.02416 -2.17105 D163 -0.15731 0.00020 0.00094 0.02073 0.02166 -0.13565 D164 1.95512 0.00011 -0.00535 0.02594 0.02058 1.97570 D165 2.03082 0.00050 -0.00030 0.02439 0.02409 2.05491 D166 -2.21448 0.00014 0.00007 0.02154 0.02160 -2.19288 D167 -0.10205 0.00004 -0.00622 0.02675 0.02052 -0.08153 D168 -0.02228 0.00151 0.00015 0.02528 0.02544 0.00316 D169 2.01561 0.00114 0.00053 0.02243 0.02295 2.03856 D170 -2.15514 0.00105 -0.00577 0.02764 0.02186 -2.13328 D171 1.81289 0.00000 0.00198 -0.01794 -0.01598 1.79690 D172 -0.38766 -0.00012 0.00107 -0.01895 -0.01784 -0.40550 D173 -2.46469 0.00062 0.00507 -0.02044 -0.01539 -2.48008 D174 2.70248 -0.00019 0.04273 -0.00855 0.03417 2.73665 D175 -1.48379 -0.00008 0.04791 -0.01041 0.03751 -1.44628 D176 0.61494 0.00005 0.04932 -0.00943 0.03989 0.65483 D177 3.13977 -0.00024 -0.00451 -0.00118 -0.00569 3.13407 D178 0.05256 -0.00024 -0.00496 -0.00507 -0.01003 0.04254 D179 3.08423 0.00008 0.02643 -0.00204 0.02438 3.10862 D180 -1.10798 0.00010 0.02754 -0.00272 0.02483 -1.08315 D181 1.00009 -0.00002 0.02670 -0.00251 0.02419 1.02428 D182 -2.48063 0.00027 0.00535 -0.00570 -0.00034 -2.48097 D183 1.68230 0.00034 0.00493 -0.00673 -0.00181 1.68048 D184 -0.40218 -0.00025 -0.00207 -0.00470 -0.00679 -0.40896 D185 1.77803 0.00012 0.00443 -0.00220 0.00224 1.78027 D186 -0.34223 0.00019 0.00400 -0.00323 0.00077 -0.34146 D187 -2.42670 -0.00039 -0.00299 -0.00120 -0.00421 -2.43091 D188 -0.48087 0.00051 0.00926 -0.00444 0.00483 -0.47603 D189 -2.60113 0.00058 0.00884 -0.00547 0.00336 -2.59777 D190 1.59758 -0.00001 0.00184 -0.00344 -0.00161 1.59597 D191 -0.77691 0.00040 0.00700 0.00017 0.00716 -0.76975 D192 -2.82373 0.00016 0.00488 0.00315 0.00802 -2.81571 D193 1.45172 0.00001 0.00073 0.00619 0.00691 1.45863 D194 2.35834 -0.00072 -0.05135 0.03197 -0.01940 2.33894 D195 -0.85075 0.00144 -0.01815 0.02774 0.00958 -0.84117 D196 -1.89880 -0.00074 -0.04879 0.03234 -0.01646 -1.91526 D197 1.17529 0.00142 -0.01560 0.02811 0.01252 1.18781 D198 0.11162 -0.00094 -0.04718 0.02811 -0.01908 0.09254 D199 -3.09747 0.00121 -0.01399 0.02388 0.00991 -3.08757 D200 1.56570 -0.00004 0.06718 0.00127 0.06843 1.63413 D201 -0.55177 0.00012 0.07596 0.00134 0.07725 -0.47452 D202 -2.63709 0.00075 0.06053 0.00495 0.06545 -2.57164 D203 -0.49754 -0.00020 0.04064 0.00236 0.04300 -0.45454 D204 -2.61502 -0.00003 0.04942 0.00244 0.05182 -2.56319 D205 1.58285 0.00060 0.03399 0.00605 0.04002 1.62287 D206 -2.59628 -0.00010 0.04741 0.00178 0.04918 -2.54710 D207 1.56943 0.00006 0.05619 0.00186 0.05801 1.62743 D208 -0.51589 0.00069 0.04076 0.00546 0.04620 -0.46969 D209 1.24288 -0.00055 -0.03238 0.00028 -0.03211 1.21077 D210 -0.84760 0.00009 -0.05468 0.00276 -0.05190 -0.89950 D211 -2.91748 0.00079 -0.03680 0.00433 -0.03247 -2.94994 D212 0.45178 0.00178 0.18102 0.03706 0.21812 0.66990 D213 2.58888 0.00111 0.17382 0.03702 0.21081 2.79969 D214 -1.63399 0.00050 0.17273 0.03634 0.20907 -1.42492 D215 -0.55539 -0.00006 -0.02766 -0.00618 -0.03389 -0.58928 D216 1.48317 -0.00021 -0.02309 -0.00949 -0.03259 1.45059 D217 -2.78433 -0.00026 -0.01501 -0.01046 -0.02551 -2.80983 D218 1.55663 0.00005 -0.03467 -0.00600 -0.04066 1.51596 D219 -2.68799 -0.00010 -0.03009 -0.00931 -0.03936 -2.72736 D220 -0.67231 -0.00015 -0.02202 -0.01028 -0.03228 -0.70459 D221 -2.61886 -0.00004 -0.05245 -0.00283 -0.05536 -2.67422 D222 -0.58030 -0.00019 -0.04787 -0.00614 -0.05406 -0.63436 D223 1.43539 -0.00024 -0.03979 -0.00711 -0.04698 1.38841 D224 2.41460 0.00058 -0.53966 0.05690 -0.48292 1.93168 D225 -1.76084 0.00090 -0.53250 0.05648 -0.47588 -2.23672 D226 0.34120 0.00087 -0.55405 0.06000 -0.49404 -0.15284 D227 -1.09327 -0.00039 0.00758 0.00431 0.01191 -1.08136 D228 0.99810 -0.00052 0.00404 0.00626 0.01032 1.00842 D229 3.09136 -0.00011 0.00887 0.00375 0.01263 3.10399 D230 -3.12452 -0.00011 0.00437 0.00659 0.01096 -3.11356 D231 -1.03315 -0.00024 0.00084 0.00854 0.00936 -1.02379 D232 1.06011 0.00017 0.00566 0.00603 0.01168 1.07179 D233 1.13082 -0.00077 0.00457 0.00536 0.00990 1.14072 D234 -3.06099 -0.00090 0.00104 0.00730 0.00831 -3.05269 D235 -0.96773 -0.00048 0.00586 0.00479 0.01062 -0.95711 D236 1.13551 -0.00104 -0.12015 0.01796 -0.10216 1.03335 D237 -1.08502 -0.00050 -0.10850 0.01693 -0.09159 -1.17661 D238 -3.12597 -0.00117 -0.11096 0.01690 -0.09406 3.06315 D239 3.09302 0.00106 0.02224 -0.00767 0.01453 3.10756 D240 0.01974 -0.00113 -0.01130 -0.00349 -0.01475 0.00499 D241 -1.00500 0.00020 0.01231 0.00628 0.01859 -0.98641 D242 1.10666 -0.00001 0.01163 0.00574 0.01737 1.12404 D243 -3.09436 0.00005 0.01141 0.00586 0.01726 -3.07709 Item Value Threshold Converged? Maximum Force 0.004191 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 1.206449 0.001800 NO RMS Displacement 0.275477 0.001200 NO Predicted change in Energy=-1.256222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:11:15 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.338615 -0.335398 -0.406908 2 6 0 5.590710 0.207270 1.124203 3 6 0 6.026158 1.674957 1.029118 4 6 0 6.462307 2.010367 -0.410864 5 6 0 7.292628 0.882410 -0.966953 6 1 0 6.890960 1.802988 1.692497 7 1 0 5.559133 2.143789 -1.022898 8 1 0 7.874269 1.059986 -1.865057 9 1 0 5.352904 -0.076216 2.150910 10 8 0 6.612164 -0.701256 0.705677 11 8 0 4.440765 0.082846 0.305376 12 8 0 5.022425 2.525507 1.531573 13 1 0 4.201974 2.315928 1.054834 14 8 0 7.129607 3.260001 -0.503416 15 1 0 7.968555 3.185086 -0.019674 16 6 0 8.193793 -1.423130 -1.003906 17 8 0 8.638135 -2.436575 -0.227571 18 8 0 8.469728 -1.410556 -2.181677 19 6 0 8.754209 -2.352763 1.203145 20 1 0 9.550919 -3.052295 1.463905 21 1 0 9.035752 -1.346535 1.526408 22 1 0 7.822897 -2.646994 1.689817 23 6 0 2.297428 -0.727656 1.088334 24 6 0 1.253781 -0.472394 -1.089646 25 6 0 1.919247 -1.841187 -1.314342 26 6 0 3.415780 -1.765173 -0.932242 27 6 0 3.645351 -1.105982 0.478041 28 1 0 1.758976 -1.658313 1.312226 29 1 0 1.884616 -2.053428 -2.391095 30 1 0 3.782534 -2.800017 -0.893493 31 1 0 4.165612 -1.799363 1.141591 32 1 0 1.622388 0.220590 -1.851060 33 8 0 1.553343 0.079549 0.174463 34 8 0 -0.164041 -0.479757 -1.293380 35 8 0 1.311779 -2.881814 -0.569407 36 1 0 0.491338 -3.134821 -1.043358 37 8 0 4.070160 -1.051602 -1.960196 38 1 0 4.651533 -0.402308 -1.527704 39 6 0 2.420532 0.059989 2.397155 40 8 0 1.571188 1.076799 2.559007 41 8 0 3.221559 -0.264017 3.246299 42 6 0 -2.124326 0.215847 -0.131258 43 6 0 -3.831200 -0.996413 -1.232622 44 6 0 -3.233226 -2.212698 -0.468258 45 6 0 -1.695820 -2.248956 -0.518982 46 6 0 -1.032310 -0.856424 -0.211212 47 1 0 -2.730077 0.030358 0.766584 48 1 0 -3.600680 -3.123873 -0.959648 49 1 0 -1.384957 -2.970270 0.241935 50 1 0 -0.480232 -0.885723 0.725627 51 1 0 -4.040188 -1.251935 -2.275129 52 8 0 -2.931456 0.105762 -1.302848 53 8 0 -5.008007 -0.603950 -0.570155 54 8 0 -3.592899 -2.200634 0.900226 55 1 0 -4.565780 -2.263852 0.927396 56 8 0 -1.252396 -2.754377 -1.779050 57 1 0 -0.961806 -1.971245 -2.286412 58 6 0 -1.539788 1.612186 0.014671 59 8 0 -2.107738 2.511510 -0.793291 60 8 0 -0.677826 1.878526 0.830534 61 6 0 -1.594466 3.857134 -0.686598 62 1 0 -2.143368 4.432261 -1.431735 63 1 0 -1.767153 4.250643 0.318025 64 1 0 -0.523325 3.869510 -0.899722 65 6 0 -7.430228 -0.490014 -0.479377 66 6 0 -6.963862 1.664130 0.432931 67 6 0 -6.120506 2.153863 -0.780557 68 6 0 -6.117886 1.119987 -1.918655 69 6 0 -6.161826 -0.315584 -1.368579 70 1 0 -8.214056 -0.938508 -1.101999 71 1 0 -5.089882 2.333506 -0.450335 72 1 0 -7.038138 1.279981 -2.491345 73 1 0 -6.197605 -1.021111 -2.206805 74 1 0 -6.329311 1.157165 1.169392 75 8 0 -7.962600 0.737582 -0.036354 76 8 0 -7.596292 2.712514 1.063083 77 1 0 -7.880348 3.308380 0.341663 78 8 0 -6.697042 3.366359 -1.283580 79 1 0 -6.090263 4.094220 -1.087295 80 8 0 -5.053333 1.316481 -2.827890 81 1 0 -4.213026 1.252362 -2.334596 82 6 0 -7.173297 -1.504332 0.650299 83 8 0 -7.608941 -1.073804 1.835798 84 8 0 -6.665475 -2.595946 0.461748 85 1 0 0.983447 1.183089 1.777016 86 6 0 -7.443555 -1.987831 2.938398 87 1 0 -7.932916 -2.939495 2.718981 88 1 0 -6.381743 -2.163397 3.131723 89 1 0 -7.911284 -1.495452 3.790344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1339359 0.0226258 0.0216198 Leave Link 202 at Thu Mar 27 12:11:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7776.9903698168 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:11:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:11:18 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:11:18 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.011758 -0.024258 -0.008269 Rot= 0.999999 -0.000656 0.000326 0.001114 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86281955982 Leave Link 401 at Thu Mar 27 12:11:24 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.72271389538 DIIS: error= 7.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.72271389538 IErMin= 1 ErrMin= 7.79D-03 ErrMax= 7.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.345 Goal= None Shift= 0.000 GapD= 1.345 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.33D-04 MaxDP=9.02D-02 OVMax= 5.94D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.32D-04 CP: 9.97D-01 E= -2856.95713473183 Delta-E= -0.234420836448 Rises=F Damp=F DIIS: error= 2.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95713473183 IErMin= 2 ErrMin= 2.10D-03 ErrMax= 2.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-03 BMatP= 1.29D-01 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.10D-02 Coeff-Com: -0.106D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.104D-01 0.101D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=2.55D-02 DE=-2.34D-01 OVMax= 1.63D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.98D-04 CP: 9.96D-01 1.05D+00 E= -2856.95401956716 Delta-E= 0.003115164673 Rises=F Damp=F DIIS: error= 3.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95713473183 IErMin= 2 ErrMin= 2.10D-03 ErrMax= 3.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-02 BMatP= 5.57D-03 IDIUse=3 WtCom= 1.52D-01 WtEn= 8.48D-01 Coeff-Com: -0.480D-01 0.633D+00 0.415D+00 Coeff-En: 0.000D+00 0.614D+00 0.386D+00 Coeff: -0.729D-02 0.617D+00 0.391D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.47D-02 DE= 3.12D-03 OVMax= 1.20D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.95D-05 CP: 9.97D-01 1.08D+00 4.59D-01 E= -2856.96270385035 Delta-E= -0.008684283197 Rises=F Damp=F DIIS: error= 5.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96270385035 IErMin= 4 ErrMin= 5.45D-04 ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 5.57D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 Coeff-Com: -0.210D-01 0.225D+00 0.177D+00 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.223D+00 0.176D+00 0.622D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=2.04D-03 DE=-8.68D-03 OVMax= 4.26D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.94D-05 CP: 9.97D-01 1.08D+00 4.88D-01 8.01D-01 E= -2856.96276632180 Delta-E= -0.000062471450 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96276632180 IErMin= 5 ErrMin= 3.94D-04 ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-05 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: -0.601D-02 0.447D-01 0.504D-01 0.449D+00 0.462D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.373D+00 0.627D+00 Coeff: -0.599D-02 0.446D-01 0.502D-01 0.449D+00 0.463D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.30D-03 DE=-6.25D-05 OVMax= 1.94D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 5.48D-06 CP: 9.97D-01 1.09D+00 4.89D-01 9.07D-01 5.66D-01 E= -2856.96284169074 Delta-E= -0.000075368933 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96284169074 IErMin= 6 ErrMin= 7.50D-05 ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 9.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-03-0.136D-02 0.589D-02 0.145D+00 0.211D+00 0.640D+00 Coeff: -0.753D-03-0.136D-02 0.589D-02 0.145D+00 0.211D+00 0.640D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=3.89D-04 DE=-7.54D-05 OVMax= 3.62D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96270600545 Delta-E= 0.000135685284 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96270600545 IErMin= 1 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=3.89D-04 DE= 1.36D-04 OVMax= 5.13D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -2856.96271020155 Delta-E= -0.000004196103 Rises=F Damp=F DIIS: error= 8.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96271020155 IErMin= 1 ErrMin= 6.63D-05 ErrMax= 8.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D+00 0.654D+00 Coeff: 0.346D+00 0.654D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=6.07D-04 DE=-4.20D-06 OVMax= 5.95D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 9.88D-01 E= -2856.96271001163 Delta-E= 0.000000189924 Rises=F Damp=F DIIS: error= 9.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96271020155 IErMin= 1 ErrMin= 6.63D-05 ErrMax= 9.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 3.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-02 0.510D+00 0.484D+00 Coeff: 0.613D-02 0.510D+00 0.484D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=3.62D-04 DE= 1.90D-07 OVMax= 3.83D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.23D-07 CP: 1.00D+00 1.00D+00 5.05D-01 E= -2856.96271260066 Delta-E= -0.000002589031 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96271260066 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.309D+00 0.310D+00 0.387D+00 Coeff: -0.542D-02 0.309D+00 0.310D+00 0.387D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=4.18D-05 DE=-2.59D-06 OVMax= 7.20D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.00D+00 5.11D-01 4.55D-01 E= -2856.96271268825 Delta-E= -0.000000087584 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96271268825 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.151D+00 0.152D+00 0.214D+00 0.486D+00 Coeff: -0.315D-02 0.151D+00 0.152D+00 0.214D+00 0.486D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=5.65D-06 DE=-8.76D-08 OVMax= 1.53D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.69D-08 CP: 1.00D+00 1.00D+00 5.10D-01 4.62D-01 7.57D-01 E= -2856.96271268978 Delta-E= -0.000000001530 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96271268978 IErMin= 6 ErrMin= 4.74D-07 ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-03 0.334D-01 0.338D-01 0.546D-01 0.265D+00 0.614D+00 Coeff: -0.847D-03 0.334D-01 0.338D-01 0.546D-01 0.265D+00 0.614D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=2.33D-06 DE=-1.53D-09 OVMax= 7.81D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.00D+00 5.10D-01 4.64D-01 8.22D-01 CP: 7.77D-01 E= -2856.96271269000 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96271269000 IErMin= 7 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.368D-03 0.480D-03 0.525D-02 0.100D+00 0.381D+00 Coeff-Com: 0.513D+00 Coeff: -0.108D-03 0.368D-03 0.480D-03 0.525D-02 0.100D+00 0.381D+00 Coeff: 0.513D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=9.96D-07 DE=-2.27D-10 OVMax= 2.48D-06 SCF Done: E(RB3LYP) = -2856.96271269 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0086 KE= 2.832465143686D+03 PE=-2.224539439138D+04 EE= 8.778976165187D+03 Leave Link 502 at Thu Mar 27 12:14:35 2014, MaxMem= 1048576000 cpu: 1528.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:14:36 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:14:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:15:31 2014, MaxMem= 1048576000 cpu: 436.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.50123055D+00 2.84900408D-01 5.12666673D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409562 0.000043180 0.000101042 2 6 0.000830778 -0.000431731 0.000797606 3 6 -0.000071006 0.000156336 0.000020682 4 6 -0.000254791 -0.000671073 0.000054627 5 6 0.000083153 0.000134900 -0.000300041 6 1 0.000016066 -0.000095435 -0.000151561 7 1 0.000265240 0.000002445 0.000132802 8 1 -0.000226618 -0.000052490 0.000093645 9 1 0.000127498 0.000029557 -0.000310072 10 8 -0.000906621 0.000694896 0.000307872 11 8 -0.000259112 -0.000699353 0.000671326 12 8 0.000054111 0.000333303 0.000009690 13 1 -0.000042464 -0.000142885 -0.000022515 14 8 0.000192674 0.000584867 0.000017851 15 1 -0.000022711 -0.000079214 0.000068428 16 6 -0.000443456 -0.000802463 -0.000185639 17 8 -0.000152958 0.000913400 -0.000148778 18 8 0.000361671 -0.000229307 0.000677146 19 6 0.000218219 0.000240259 -0.000402166 20 1 -0.000068910 0.000021800 -0.000022055 21 1 -0.000195319 -0.000210545 0.000038154 22 1 0.000017264 0.000011016 -0.000157445 23 6 -0.000173382 -0.000154298 0.001099065 24 6 -0.000397614 -0.000462427 0.000743832 25 6 0.002727944 0.000414685 0.000180705 26 6 0.000131381 -0.001180008 -0.001744944 27 6 -0.000544198 0.000772157 0.000750111 28 1 0.000095543 0.000347318 0.000030204 29 1 -0.000285633 -0.000073240 0.000172188 30 1 -0.000368520 0.000223159 -0.000162881 31 1 -0.000026755 0.000404503 0.000018653 32 1 -0.000449134 0.000307165 0.000291949 33 8 0.000307426 0.000596293 -0.001313989 34 8 -0.000748428 0.000387605 0.000648662 35 8 -0.002246474 -0.001103013 0.000011976 36 1 0.000881468 0.000254445 -0.000372670 37 8 -0.001044462 0.000117968 -0.000824119 38 1 0.000225456 -0.000218211 -0.000216252 39 6 0.000038325 -0.000129170 0.000532378 40 8 0.000074643 -0.000515757 -0.000468434 41 8 -0.000125198 0.000052764 -0.000277894 42 6 -0.000028264 -0.000180861 -0.000191131 43 6 0.000542090 -0.000071189 0.000188665 44 6 -0.000943033 0.000383360 -0.000835891 45 6 -0.000257940 -0.001307932 0.000370543 46 6 0.002133866 0.000085164 -0.001577143 47 1 -0.000063016 0.000215386 -0.000249373 48 1 0.000274862 0.000054334 0.000206618 49 1 -0.000284140 0.000340211 -0.000010187 50 1 -0.000070925 -0.000063957 0.000248883 51 1 -0.000083066 0.000101671 0.000351027 52 8 -0.000112957 -0.000317249 0.000279282 53 8 -0.000032395 -0.000389244 -0.000099082 54 8 -0.000120823 -0.000292161 0.000964022 55 1 0.000245672 0.000045694 -0.000439378 56 8 0.000985339 0.001396000 0.000528356 57 1 0.000019473 -0.000589438 0.000025465 58 6 0.000731735 -0.000120564 0.000561834 59 8 0.000107669 0.000423308 -0.000026097 60 8 -0.000936335 0.000206287 -0.000651616 61 6 -0.000006775 -0.000041333 0.000087163 62 1 0.000153400 0.000034797 0.000047342 63 1 0.000055720 -0.000041186 -0.000049227 64 1 -0.000124035 0.000035930 -0.000005799 65 6 0.000886643 0.000355649 -0.000517226 66 6 -0.000525706 -0.000294509 0.000276844 67 6 -0.000138642 0.000171099 0.000418575 68 6 0.000255610 -0.000298195 -0.000087841 69 6 -0.000838313 0.000351480 -0.000429709 70 1 0.000053371 0.000178591 0.000217890 71 1 -0.000573025 -0.000313386 0.000020479 72 1 0.000225397 0.000209189 0.000104763 73 1 0.000057162 0.000035739 0.000366025 74 1 -0.000533268 0.000334297 0.000138532 75 8 0.000086194 0.000138614 0.000124096 76 8 0.000332207 -0.000922057 0.000183037 77 1 0.001126235 -0.000158844 0.000025594 78 8 0.000594411 0.000813480 -0.000589753 79 1 -0.000908920 0.000004823 -0.000449734 80 8 0.000236833 -0.000376287 -0.000313702 81 1 -0.000179215 0.000313058 0.000235468 82 6 -0.001301821 -0.001887322 -0.000454912 83 8 0.000473799 0.000295677 0.000429893 84 8 0.000394152 0.001081433 0.000560152 85 1 0.000124969 0.000186577 -0.000119866 86 6 -0.000168812 0.000238506 -0.000324064 87 1 0.000109482 0.000021644 0.000047066 88 1 -0.000045680 -0.000040897 0.000024671 89 1 0.000066155 -0.000138789 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727944 RMS 0.000530562 Leave Link 716 at Thu Mar 27 12:15:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002972851 RMS 0.000427299 Search for a local minimum. Step number 27 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42730D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 DE= 3.08D-05 DEPred=-1.26D-05 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.39D+00 DXMaxT set to 3.72D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00033 0.00254 0.00328 0.00382 0.00458 Eigenvalues --- 0.00488 0.00520 0.00556 0.00580 0.00711 Eigenvalues --- 0.00761 0.00829 0.01016 0.01073 0.01111 Eigenvalues --- 0.01240 0.01272 0.01284 0.01356 0.01359 Eigenvalues --- 0.01403 0.01425 0.01470 0.01489 0.01522 Eigenvalues --- 0.01541 0.01548 0.01568 0.01609 0.01692 Eigenvalues --- 0.01756 0.01872 0.01994 0.02096 0.02195 Eigenvalues --- 0.02213 0.02245 0.02339 0.02591 0.02955 Eigenvalues --- 0.03023 0.03175 0.03294 0.03600 0.03685 Eigenvalues --- 0.03752 0.03799 0.04016 0.04084 0.04333 Eigenvalues --- 0.04471 0.04525 0.04584 0.04652 0.04781 Eigenvalues --- 0.04825 0.04862 0.04931 0.04957 0.04986 Eigenvalues --- 0.05134 0.05178 0.05217 0.05248 0.05280 Eigenvalues --- 0.05405 0.05479 0.05584 0.05606 0.05691 Eigenvalues --- 0.05852 0.06002 0.06121 0.06162 0.06439 Eigenvalues --- 0.06484 0.06543 0.06759 0.06830 0.06874 Eigenvalues --- 0.07029 0.07102 0.07145 0.07209 0.07353 Eigenvalues --- 0.07418 0.07525 0.07562 0.07756 0.07800 Eigenvalues --- 0.07988 0.08501 0.08750 0.09327 0.09414 Eigenvalues --- 0.09636 0.09765 0.10093 0.10234 0.10257 Eigenvalues --- 0.10551 0.10706 0.10710 0.10725 0.11245 Eigenvalues --- 0.11602 0.11989 0.12838 0.13261 0.13520 Eigenvalues --- 0.14508 0.15680 0.15744 0.15860 0.15922 Eigenvalues --- 0.15941 0.15980 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16019 0.16024 0.16040 0.16141 0.16163 Eigenvalues --- 0.16228 0.16431 0.16742 0.17176 0.17609 Eigenvalues --- 0.17963 0.18067 0.18418 0.18733 0.19088 Eigenvalues --- 0.19210 0.19443 0.19611 0.19672 0.20420 Eigenvalues --- 0.20526 0.20695 0.21546 0.22083 0.22900 Eigenvalues --- 0.22953 0.23749 0.23937 0.24646 0.24932 Eigenvalues --- 0.24977 0.24995 0.25024 0.25051 0.25076 Eigenvalues --- 0.25259 0.25536 0.25738 0.26010 0.26584 Eigenvalues --- 0.26677 0.26886 0.26953 0.27201 0.27351 Eigenvalues --- 0.27510 0.27760 0.27935 0.28037 0.28099 Eigenvalues --- 0.28410 0.28522 0.30126 0.30357 0.30412 Eigenvalues --- 0.30455 0.30492 0.30499 0.30568 0.30625 Eigenvalues --- 0.30691 0.30769 0.30789 0.30841 0.30944 Eigenvalues --- 0.30976 0.31037 0.31058 0.31073 0.31094 Eigenvalues --- 0.31202 0.31532 0.31659 0.31772 0.31801 Eigenvalues --- 0.31806 0.31897 0.31934 0.31942 0.31956 Eigenvalues --- 0.32075 0.32343 0.32452 0.32897 0.33495 Eigenvalues --- 0.33938 0.34867 0.37397 0.38326 0.38783 Eigenvalues --- 0.39936 0.40197 0.40680 0.40757 0.40800 Eigenvalues --- 0.41034 0.41278 0.41604 0.41688 0.41928 Eigenvalues --- 0.42107 0.42805 0.43091 0.43301 0.43358 Eigenvalues --- 0.43733 0.44095 0.44172 0.44336 0.44694 Eigenvalues --- 0.45103 0.46066 0.47291 0.48764 0.51877 Eigenvalues --- 0.52334 0.52526 0.53228 0.53374 0.53416 Eigenvalues --- 0.53526 0.53605 0.53796 0.53870 0.54042 Eigenvalues --- 0.54139 0.54262 0.55068 0.55457 0.59627 Eigenvalues --- 0.64712 0.72825 0.88821 0.89216 0.90366 Eigenvalues --- 0.91932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.58166358D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.02D-04 SmlDif= 1.00D-05 RMS Error= 0.1487937598D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.74530 0.40736 -1.49177 0.79974 0.53937 Iteration 1 RMS(Cart)= 0.08292306 RMS(Int)= 0.00107180 Iteration 2 RMS(Cart)= 0.00280703 RMS(Int)= 0.00009221 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009220 ITry= 1 IFail=0 DXMaxC= 4.12D-01 DCOld= 1.00D+10 DXMaxT= 3.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53450 0.00003 0.00033 -0.00035 -0.00002 2.53448 R2 2.60442 0.00018 -0.00038 0.00068 0.00029 2.60471 R3 2.84772 -0.00002 0.00045 -0.00046 -0.00001 2.84771 R4 2.89860 0.00017 -0.00011 0.00015 0.00004 2.89864 R5 2.06235 -0.00033 -0.00048 0.00002 -0.00046 2.06189 R6 2.70168 -0.00104 -0.00267 -0.00096 -0.00363 2.69805 R7 2.67804 0.00054 0.00121 0.00064 0.00185 2.67989 R8 2.91304 -0.00011 -0.00025 0.00003 -0.00022 2.91282 R9 2.07384 -0.00009 -0.00036 0.00014 -0.00022 2.07362 R10 2.66135 0.00010 0.00077 -0.00032 0.00045 2.66179 R11 2.84776 -0.00006 -0.00046 -0.00002 -0.00048 2.84728 R12 2.07708 -0.00029 -0.00039 -0.00030 -0.00069 2.07639 R13 2.68277 0.00052 0.00136 0.00002 0.00139 2.68416 R14 2.04966 -0.00021 -0.00025 -0.00003 -0.00029 2.04938 R15 2.72265 -0.00042 -0.00197 -0.00005 -0.00202 2.72064 R16 1.83639 0.00008 0.00045 0.00015 0.00060 1.83699 R17 1.83552 0.00002 0.00004 0.00000 0.00005 1.83557 R18 2.55442 -0.00119 -0.00203 0.00032 -0.00171 2.55271 R19 2.28606 -0.00058 0.00018 -0.00035 -0.00017 2.28589 R20 2.71716 -0.00055 -0.00099 0.00000 -0.00099 2.71617 R21 2.06326 -0.00007 -0.00003 0.00000 -0.00003 2.06322 R22 2.06686 -0.00024 -0.00058 0.00000 -0.00058 2.06628 R23 2.06211 -0.00009 0.00016 -0.00011 0.00005 2.06216 R24 2.88608 -0.00021 0.00012 -0.00028 -0.00011 2.88597 R25 2.07542 -0.00033 -0.00017 -0.00010 -0.00027 2.07515 R26 2.69934 0.00047 0.00238 -0.00163 0.00063 2.69997 R27 2.89600 -0.00049 0.00021 -0.00121 -0.00100 2.89500 R28 2.90731 0.00029 0.00179 0.00084 0.00256 2.90987 R29 2.06651 -0.00016 0.00065 -0.00040 0.00025 2.06676 R30 2.66736 -0.00071 0.00073 -0.00199 -0.00148 2.66588 R31 2.70685 -0.00117 -0.00160 0.00101 -0.00059 2.70626 R32 2.92229 -0.00136 0.00063 0.00055 0.00129 2.92358 R33 2.07495 -0.00015 -0.00036 -0.00006 -0.00042 2.07453 R34 2.67705 0.00102 0.00391 -0.00142 0.00249 2.67954 R35 2.97362 0.00255 0.00023 0.00200 0.00245 2.97607 R36 2.07604 -0.00034 -0.00092 -0.00021 -0.00112 2.07492 R37 2.66852 0.00033 -0.00193 0.00152 -0.00042 2.66810 R38 2.06296 -0.00026 0.00009 -0.00014 -0.00006 2.06290 R39 2.71678 -0.00133 -0.00148 -0.00128 -0.00276 2.71402 R40 1.85325 -0.00062 0.00008 -0.00077 -0.00069 1.85256 R41 1.83860 -0.00011 -0.00014 0.00022 0.00007 1.83868 R42 2.52226 -0.00045 -0.00044 -0.00075 -0.00119 2.52106 R43 2.28936 -0.00029 -0.00023 0.00032 0.00008 2.28944 R44 1.85948 0.00004 -0.00002 0.00018 0.00016 1.85964 R45 2.89607 0.00040 0.00148 -0.00028 0.00120 2.89726 R46 2.07652 -0.00021 -0.00052 0.00008 -0.00044 2.07608 R47 2.69655 -0.00015 -0.00051 -0.00016 -0.00067 2.69589 R48 2.87384 0.00045 -0.00007 0.00082 0.00075 2.87459 R49 2.94044 -0.00032 -0.00047 -0.00230 -0.00277 2.93767 R50 2.06646 -0.00034 -0.00079 0.00015 -0.00064 2.06582 R51 2.69196 0.00030 -0.00129 0.00067 -0.00062 2.69133 R52 2.65758 0.00019 0.00100 -0.00016 0.00084 2.65842 R53 2.90767 0.00016 0.00036 0.00042 0.00077 2.90844 R54 2.07588 -0.00023 -0.00017 -0.00013 -0.00030 2.07558 R55 2.67398 0.00047 0.00095 0.00054 0.00149 2.67547 R56 2.97241 -0.00032 -0.00022 0.00167 0.00145 2.97386 R57 2.06657 -0.00031 -0.00060 -0.00010 -0.00071 2.06587 R58 2.69897 -0.00046 0.00000 -0.00070 -0.00070 2.69827 R59 2.05565 0.00018 -0.00009 0.00049 0.00040 2.05605 R60 2.70695 0.00026 0.00035 0.00045 0.00080 2.70775 R61 1.84307 -0.00026 0.00013 -0.00054 -0.00041 1.84266 R62 1.84687 -0.00048 -0.00050 -0.00025 -0.00074 1.84613 R63 2.52415 0.00016 -0.00034 -0.00009 -0.00043 2.52371 R64 2.29860 -0.00105 -0.00010 -0.00021 -0.00031 2.29829 R65 2.72903 0.00003 0.00032 -0.00012 0.00021 2.72923 R66 2.05910 -0.00009 -0.00016 -0.00003 -0.00019 2.05892 R67 2.06486 -0.00007 -0.00017 0.00001 -0.00016 2.06470 R68 2.06397 -0.00012 -0.00007 -0.00004 -0.00011 2.06387 R69 2.94576 -0.00025 -0.00048 -0.00096 -0.00147 2.94429 R70 2.07284 -0.00024 -0.00067 0.00030 -0.00036 2.07248 R71 2.66356 -0.00008 0.00033 0.00056 0.00087 2.66443 R72 2.90982 0.00041 0.00075 0.00018 0.00093 2.91075 R73 2.94193 0.00041 0.00156 -0.00012 0.00145 2.94339 R74 2.07185 -0.00037 -0.00092 0.00005 -0.00087 2.07098 R75 2.72291 -0.00029 -0.00306 -0.00078 -0.00382 2.71909 R76 2.60218 -0.00139 0.00228 -0.00028 0.00200 2.60418 R77 2.90562 -0.00002 -0.00095 0.00061 -0.00034 2.90528 R78 2.07311 -0.00058 0.00040 -0.00020 0.00020 2.07331 R79 2.70935 0.00118 -0.00171 -0.00073 -0.00243 2.70692 R80 2.90636 -0.00016 -0.00036 0.00049 0.00013 2.90649 R81 2.07047 -0.00021 -0.00002 0.00012 0.00010 2.07057 R82 2.67154 0.00008 0.00039 -0.00077 -0.00039 2.67115 R83 2.07153 -0.00031 -0.00048 -0.00008 -0.00056 2.07098 R84 1.84787 -0.00044 -0.00094 -0.00105 -0.00199 1.84588 R85 1.82873 -0.00066 0.00119 -0.00009 0.00110 1.82984 R86 1.84533 -0.00006 -0.00054 0.00008 -0.00046 1.84487 R87 2.52160 0.00014 0.00010 0.00086 0.00095 2.52255 R88 2.30287 -0.00089 -0.00055 -0.00064 -0.00119 2.30168 R89 2.72443 -0.00025 0.00011 -0.00073 -0.00062 2.72382 R90 2.06429 -0.00008 -0.00017 0.00006 -0.00011 2.06418 R91 2.06633 -0.00003 -0.00006 0.00011 0.00006 2.06639 R92 2.05886 -0.00009 -0.00011 0.00005 -0.00006 2.05881 A1 2.16525 -0.00008 -0.00053 -0.00014 -0.00066 2.16459 A2 2.10532 0.00022 -0.00097 0.00155 0.00058 2.10590 A3 2.01233 -0.00013 0.00151 -0.00142 0.00008 2.01241 A4 1.94844 0.00002 0.00073 0.00034 0.00106 1.94950 A5 1.96826 -0.00003 0.00200 0.00059 0.00260 1.97086 A6 1.85308 0.00026 -0.00349 -0.00203 -0.00552 1.84756 A7 1.84005 0.00001 -0.00064 0.00047 -0.00017 1.83988 A8 1.92192 -0.00003 0.00165 0.00055 0.00220 1.92411 A9 1.93351 -0.00024 -0.00010 0.00014 0.00004 1.93355 A10 1.92455 0.00001 -0.00040 0.00006 -0.00035 1.92421 A11 1.87326 -0.00005 0.00194 0.00056 0.00250 1.87575 A12 1.93204 0.00012 -0.00255 -0.00104 -0.00358 1.92846 A13 1.89265 -0.00006 -0.00006 0.00088 0.00082 1.89347 A14 1.98616 -0.00008 -0.00003 -0.00140 -0.00142 1.98474 A15 1.84992 0.00005 0.00136 0.00115 0.00250 1.85242 A16 1.91531 0.00011 0.00094 0.00102 0.00195 1.91726 A17 1.89028 0.00001 -0.00001 -0.00031 -0.00031 1.88996 A18 1.96645 -0.00019 -0.00106 0.00016 -0.00090 1.96555 A19 1.91573 -0.00006 -0.00004 -0.00132 -0.00136 1.91437 A20 1.95606 0.00008 0.00022 0.00000 0.00022 1.95628 A21 1.81634 0.00004 -0.00011 0.00032 0.00022 1.81656 A22 2.14651 -0.00021 -0.00014 -0.00041 -0.00055 2.14596 A23 2.06693 0.00013 -0.00072 0.00122 0.00049 2.06742 A24 2.06972 0.00008 0.00087 -0.00084 0.00003 2.06974 A25 2.03111 0.00028 0.00095 0.00055 0.00150 2.03261 A26 2.03889 -0.00007 0.00433 0.00356 0.00789 2.04677 A27 1.87177 -0.00017 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D136 -0.47441 0.00014 0.00668 -0.00702 -0.00034 -0.47475 D137 -2.59897 0.00011 0.00535 -0.00508 0.00027 -2.59870 D138 -0.45656 0.00016 0.00436 -0.00605 -0.00169 -0.45825 D139 -2.51958 0.00025 0.00582 -0.00713 -0.00131 -2.52089 D140 1.63904 0.00022 0.00450 -0.00519 -0.00070 1.63835 D141 -2.57241 -0.00021 0.00392 -0.00649 -0.00256 -2.57498 D142 1.64776 -0.00012 0.00538 -0.00757 -0.00219 1.64557 D143 -0.47681 -0.00015 0.00406 -0.00563 -0.00157 -0.47838 D144 -0.59886 -0.00009 -0.00509 0.00851 0.00343 -0.59544 D145 -2.70810 0.00000 -0.00617 0.00922 0.00305 -2.70505 D146 1.50037 0.00005 -0.00514 0.00842 0.00329 1.50366 D147 -2.35948 0.00034 0.00308 -0.00016 0.00292 -2.35656 D148 -0.23417 0.00010 0.00294 -0.00148 0.00146 -0.23272 D149 1.77455 0.00008 0.00279 -0.00053 0.00225 1.77680 D150 0.80753 -0.00021 0.00022 -0.00111 -0.00090 0.80663 D151 2.89584 -0.00003 0.00003 0.00000 0.00003 2.89587 D152 -1.37091 0.00037 0.00212 -0.00084 0.00128 -1.36963 D153 2.87063 -0.00019 0.00054 -0.00064 -0.00010 2.87053 D154 -1.32424 -0.00001 0.00035 0.00047 0.00082 -1.32342 D155 0.69219 0.00039 0.00244 -0.00036 0.00208 0.69427 D156 -1.33899 -0.00036 -0.00071 -0.00108 -0.00179 -1.34078 D157 0.74932 -0.00017 -0.00089 0.00003 -0.00086 0.74846 D158 2.76576 0.00022 0.00120 -0.00081 0.00039 2.76614 D159 1.07677 0.00006 -0.00322 -0.00540 -0.00862 1.06816 D160 -3.04948 -0.00001 -0.00329 -0.00454 -0.00783 -3.05731 D161 -1.01414 -0.00013 -0.00554 -0.00381 -0.00935 -1.02349 D162 -2.17105 0.00006 -0.00433 0.00623 0.00189 -2.16915 D163 -0.13565 0.00007 -0.00365 0.00479 0.00114 -0.13451 D164 1.97570 0.00011 -0.00617 0.00608 -0.00009 1.97561 D165 2.05491 0.00010 -0.00478 0.00595 0.00116 2.05607 D166 -2.19288 0.00011 -0.00410 0.00451 0.00040 -2.19247 D167 -0.08153 0.00015 -0.00662 0.00580 -0.00082 -0.08235 D168 0.00316 0.00057 -0.00489 0.00590 0.00102 0.00418 D169 2.03856 0.00058 -0.00420 0.00446 0.00026 2.03882 D170 -2.13328 0.00062 -0.00672 0.00576 -0.00096 -2.13425 D171 1.79690 0.00005 0.00331 -0.00767 -0.00436 1.79254 D172 -0.40550 -0.00014 0.00344 -0.00750 -0.00406 -0.40956 D173 -2.48008 0.00025 0.00466 -0.00847 -0.00381 -2.48389 D174 2.73665 0.00003 0.01270 0.00095 0.01365 2.75030 D175 -1.44628 0.00014 0.01419 0.00163 0.01582 -1.43046 D176 0.65483 0.00013 0.01433 0.00127 0.01559 0.67043 D177 3.13407 -0.00003 -0.00085 0.00039 -0.00045 3.13362 D178 0.04254 0.00006 -0.00040 -0.00120 -0.00161 0.04093 D179 3.10862 -0.00004 0.00684 0.00054 0.00738 3.11600 D180 -1.08315 0.00007 0.00725 0.00062 0.00787 -1.07529 D181 1.02428 0.00000 0.00699 0.00061 0.00760 1.03188 D182 -2.48097 0.00006 0.00149 -0.00935 -0.00786 -2.48883 D183 1.68048 -0.00003 0.00167 -0.01052 -0.00886 1.67163 D184 -0.40896 -0.00013 -0.00037 -0.00982 -0.01020 -0.41916 D185 1.78027 0.00007 0.00070 -0.00815 -0.00745 1.77282 D186 -0.34146 -0.00002 0.00088 -0.00932 -0.00845 -0.34991 D187 -2.43091 -0.00011 -0.00116 -0.00862 -0.00979 -2.44070 D188 -0.47603 0.00021 0.00227 -0.00745 -0.00518 -0.48121 D189 -2.59777 0.00012 0.00245 -0.00862 -0.00617 -2.60394 D190 1.59597 0.00003 0.00041 -0.00792 -0.00751 1.58846 D191 -0.76975 -0.00025 0.00214 0.00597 0.00809 -0.76166 D192 -2.81571 -0.00017 0.00111 0.00609 0.00719 -2.80851 D193 1.45863 -0.00002 -0.00038 0.00831 0.00792 1.46655 D194 2.33894 -0.00027 -0.01773 0.01094 -0.00681 2.33214 D195 -0.84117 0.00045 -0.01023 0.01495 0.00473 -0.83644 D196 -1.91526 -0.00021 -0.01712 0.01307 -0.00406 -1.91932 D197 1.18781 0.00051 -0.00961 0.01708 0.00747 1.19528 D198 0.09254 -0.00037 -0.01605 0.01009 -0.00596 0.08658 D199 -3.08757 0.00034 -0.00854 0.01410 0.00557 -3.08200 D200 1.63413 -0.00008 0.01533 -0.01659 -0.00127 1.63287 D201 -0.47452 0.00014 0.01753 -0.01607 0.00144 -0.47308 D202 -2.57164 -0.00035 0.01303 -0.01911 -0.00609 -2.57773 D203 -0.45454 -0.00025 0.00872 -0.01778 -0.00908 -0.46362 D204 -2.56319 -0.00002 0.01092 -0.01726 -0.00637 -2.56956 D205 1.62287 -0.00052 0.00642 -0.02030 -0.01390 1.60897 D206 -2.54710 -0.00058 0.01037 -0.01876 -0.00840 -2.55550 D207 1.62743 -0.00035 0.01257 -0.01824 -0.00569 1.62174 D208 -0.46969 -0.00084 0.00807 -0.02128 -0.01322 -0.48291 D209 1.21077 0.00020 -0.00760 0.00871 0.00110 1.21187 D210 -0.89950 -0.00041 -0.01350 0.00562 -0.00788 -0.90738 D211 -2.94994 -0.00005 -0.00942 0.00922 -0.00021 -2.95015 D212 0.66990 -0.00066 0.03738 0.00016 0.03756 0.70746 D213 2.79969 -0.00045 0.03570 0.00231 0.03800 2.83769 D214 -1.42492 -0.00050 0.03562 0.00150 0.03712 -1.38781 D215 -0.58928 0.00022 -0.00510 0.01348 0.00835 -0.58093 D216 1.45059 0.00026 -0.00345 0.01156 0.00811 1.45869 D217 -2.80983 0.00026 -0.00126 0.01049 0.00921 -2.80062 D218 1.51596 -0.00013 -0.00700 0.01281 0.00580 1.52177 D219 -2.72736 -0.00009 -0.00534 0.01089 0.00556 -2.72180 D220 -0.70459 -0.00008 -0.00315 0.00981 0.00666 -0.69793 D221 -2.67422 -0.00013 -0.01163 0.01429 0.00262 -2.67160 D222 -0.63436 -0.00008 -0.00998 0.01237 0.00238 -0.63198 D223 1.38841 -0.00008 -0.00779 0.01130 0.00348 1.39189 D224 1.93168 0.00000 -0.14180 0.01068 -0.13116 1.80052 D225 -2.23672 0.00010 -0.14028 0.00897 -0.13125 -2.36797 D226 -0.15284 -0.00014 -0.14592 0.00910 -0.13683 -0.28968 D227 -1.08136 -0.00015 0.00127 -0.00171 -0.00043 -1.08179 D228 1.00842 -0.00011 0.00010 0.00014 0.00024 1.00866 D229 3.10399 -0.00004 0.00171 -0.00088 0.00084 3.10483 D230 -3.11356 -0.00007 0.00019 -0.00044 -0.00025 -3.11381 D231 -1.02379 -0.00003 -0.00098 0.00141 0.00042 -1.02337 D232 1.07179 0.00004 0.00063 0.00039 0.00102 1.07281 D233 1.14072 -0.00015 0.00042 0.00017 0.00058 1.14131 D234 -3.05269 -0.00011 -0.00075 0.00202 0.00126 -3.05143 D235 -0.95711 -0.00004 0.00087 0.00100 0.00185 -0.95526 D236 1.03335 -0.00023 -0.03224 0.00243 -0.02980 1.00355 D237 -1.17661 -0.00012 -0.02915 0.00039 -0.02877 -1.20538 D238 3.06315 -0.00028 -0.02981 0.00151 -0.02830 3.03485 D239 3.10756 0.00036 0.00611 -0.00053 0.00555 3.11311 D240 0.00499 -0.00039 -0.00152 -0.00466 -0.00616 -0.00117 D241 -0.98641 0.00009 0.00200 0.00431 0.00631 -0.98010 D242 1.12404 -0.00001 0.00192 0.00378 0.00569 1.12973 D243 -3.07709 0.00002 0.00184 0.00389 0.00574 -3.07136 Item Value Threshold Converged? Maximum Force 0.002973 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.412456 0.001800 NO RMS Displacement 0.083629 0.001200 NO Predicted change in Energy=-1.048860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:15:31 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.341279 -0.277359 -0.392525 2 6 0 5.539682 0.215593 1.091824 3 6 0 5.896014 1.701738 0.960568 4 6 0 6.344677 2.017559 -0.479872 5 6 0 7.244017 0.920559 -0.987777 6 1 0 6.736059 1.900217 1.638083 7 1 0 5.449158 2.084882 -1.112979 8 1 0 7.831557 1.102993 -1.880871 9 1 0 5.298059 -0.051877 2.121672 10 8 0 6.612494 -0.648687 0.716911 11 8 0 4.413248 0.011795 0.254732 12 8 0 4.831046 2.505860 1.411423 13 1 0 4.036755 2.223617 0.927270 14 8 0 6.947040 3.298659 -0.595910 15 1 0 7.779895 3.280856 -0.096373 16 6 0 8.261952 -1.336133 -0.942286 17 8 0 8.739313 -2.305009 -0.131013 18 8 0 8.569347 -1.336464 -2.112215 19 6 0 8.808291 -2.187786 1.299875 20 1 0 9.636574 -2.834032 1.597140 21 1 0 9.019236 -1.161251 1.611825 22 1 0 7.881707 -2.528629 1.764731 23 6 0 2.304917 -0.827700 1.084824 24 6 0 1.262460 -0.525607 -1.086324 25 6 0 1.908875 -1.900995 -1.334428 26 6 0 3.404969 -1.870466 -0.941654 27 6 0 3.649271 -1.191408 0.458136 28 1 0 1.763935 -1.761114 1.289641 29 1 0 1.875254 -2.091831 -2.414985 30 1 0 3.726437 -2.918328 -0.876476 31 1 0 4.196270 -1.865232 1.120280 32 1 0 1.639050 0.178161 -1.834006 33 8 0 1.564634 0.001259 0.186955 34 8 0 -0.154779 -0.509211 -1.291384 35 8 0 1.270595 -2.942782 -0.614799 36 1 0 0.455293 -3.173798 -1.107716 37 8 0 4.102076 -1.213197 -1.978716 38 1 0 4.673901 -0.548179 -1.557448 39 6 0 2.426973 -0.067572 2.409299 40 8 0 1.568688 0.936733 2.595082 41 8 0 3.231183 -0.405497 3.250030 42 6 0 -2.104567 0.191914 -0.119016 43 6 0 -3.828296 -0.983065 -1.237751 44 6 0 -3.246472 -2.217448 -0.493171 45 6 0 -1.709243 -2.272764 -0.544473 46 6 0 -1.026173 -0.893527 -0.216381 47 1 0 -2.711562 0.003289 0.777050 48 1 0 -3.624510 -3.116641 -0.998058 49 1 0 -1.408053 -3.009559 0.204877 50 1 0 -0.474829 -0.945458 0.720153 51 1 0 -4.039590 -1.219654 -2.283900 52 8 0 -2.916127 0.109456 -1.289385 53 8 0 -5.002128 -0.588887 -0.570101 54 8 0 -3.607095 -2.223214 0.875917 55 1 0 -4.580939 -2.266964 0.898828 56 8 0 -1.272042 -2.762463 -1.812478 57 1 0 -0.974664 -1.975629 -2.309315 58 6 0 -1.500645 1.578316 0.045657 59 8 0 -2.047920 2.495741 -0.755816 60 8 0 -0.640159 1.822687 0.869670 61 6 0 -1.514325 3.831788 -0.628913 62 1 0 -2.053317 4.426261 -1.365911 63 1 0 -1.681789 4.212832 0.381292 64 1 0 -0.442971 3.830874 -0.841032 65 6 0 -7.421105 -0.433801 -0.475183 66 6 0 -6.906424 1.703521 0.445556 67 6 0 -6.065473 2.187657 -0.772823 68 6 0 -6.083299 1.157504 -1.913917 69 6 0 -6.152364 -0.277974 -1.365987 70 1 0 -8.216822 -0.859102 -1.098658 71 1 0 -5.030099 2.351058 -0.448739 72 1 0 -7.001456 1.335387 -2.484794 73 1 0 -6.201391 -0.981644 -2.204719 74 1 0 -6.277756 1.184870 1.178232 75 8 0 -7.926250 0.800919 -0.018812 76 8 0 -7.513057 2.760356 1.089129 77 1 0 -7.822595 3.347880 0.372796 78 8 0 -6.625188 3.404489 -1.280680 79 1 0 -6.068111 4.138997 -0.984392 80 8 0 -5.017350 1.334241 -2.825252 81 1 0 -4.178419 1.279618 -2.328965 82 6 0 -7.183665 -1.461658 0.647165 83 8 0 -7.601492 -1.026133 1.837810 84 8 0 -6.694955 -2.560191 0.452472 85 1 0 0.987489 1.066778 1.811686 86 6 0 -7.446544 -1.948286 2.934720 87 1 0 -7.951733 -2.890984 2.712761 88 1 0 -6.386898 -2.142238 3.122455 89 1 0 -7.902308 -1.453441 3.791670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1340797 0.0227589 0.0217413 Leave Link 202 at Thu Mar 27 12:15:31 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7785.3375568793 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:15:31 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.05D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:15:34 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:15:34 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.005038 -0.008094 -0.000281 Rot= 1.000000 -0.000683 0.000125 0.000244 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86270102557 Leave Link 401 at Thu Mar 27 12:15:40 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94097111082 DIIS: error= 2.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94097111082 IErMin= 1 ErrMin= 2.25D-03 ErrMax= 2.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 1.17D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 GapD= 1.347 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.20D-04 MaxDP=1.87D-02 OVMax= 1.93D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.20D-04 CP: 1.00D+00 E= -2856.96241747773 Delta-E= -0.021446366909 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96241747773 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 1.17D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.533D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.532D-01 0.105D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.71D-05 MaxDP=3.40D-03 DE=-2.14D-02 OVMax= 4.96D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.40D-05 CP: 1.00D+00 1.08D+00 E= -2856.96239375749 Delta-E= 0.000023720242 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96241747773 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-04 BMatP= 2.50D-04 IDIUse=3 WtCom= 3.37D-01 WtEn= 6.63D-01 Coeff-Com: -0.487D-01 0.645D+00 0.403D+00 Coeff-En: 0.000D+00 0.523D+00 0.477D+00 Coeff: -0.164D-01 0.564D+00 0.452D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=2.66D-03 DE= 2.37D-05 OVMax= 3.61D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 1.09D+00 3.99D-01 E= -2856.96272107276 Delta-E= -0.000327315276 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96272107276 IErMin= 4 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-05 BMatP= 2.50D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.180D-01 0.199D+00 0.269D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.721D-01 0.928D+00 Coeff: -0.180D-01 0.199D+00 0.269D+00 0.550D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.21D-06 MaxDP=7.18D-04 DE=-3.27D-04 OVMax= 1.70D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96267557676 Delta-E= 0.000045495997 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96267557676 IErMin= 1 ErrMin= 7.05D-05 ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.21D-06 MaxDP=7.18D-04 DE= 4.55D-05 OVMax= 1.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -2856.96266545804 Delta-E= 0.000010118725 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96267557676 IErMin= 1 ErrMin= 7.05D-05 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 1.28D-05 IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 Coeff-Com: 0.610D+00 0.390D+00 Coeff-En: 0.664D+00 0.336D+00 Coeff: 0.640D+00 0.360D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=6.28D-04 DE= 1.01D-05 OVMax= 1.13D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.60D-06 CP: 1.00D+00 9.31D-01 E= -2856.96268599675 Delta-E= -0.000020538713 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96268599675 IErMin= 3 ErrMin= 3.09D-05 ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-07 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-01 0.149D+00 0.807D+00 Coeff: 0.440D-01 0.149D+00 0.807D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.38D-04 DE=-2.05D-05 OVMax= 2.00D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 9.47D-01 8.78D-01 E= -2856.96268638041 Delta-E= -0.000000383661 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96268638041 IErMin= 4 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-07 BMatP= 8.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-02 0.753D-01 0.522D+00 0.407D+00 Coeff: -0.529D-02 0.753D-01 0.522D+00 0.407D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=6.29D-05 DE=-3.84D-07 OVMax= 8.48D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 9.49D-01 8.82D-01 4.30D-01 E= -2856.96268666730 Delta-E= -0.000000286887 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96268666730 IErMin= 5 ErrMin= 2.77D-06 ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-09 BMatP= 3.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-02 0.435D-01 0.305D+00 0.249D+00 0.406D+00 Coeff: -0.391D-02 0.435D-01 0.305D+00 0.249D+00 0.406D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.36D-05 DE=-2.87D-07 OVMax= 2.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.75D-08 CP: 1.00D+00 9.49D-01 8.83D-01 4.35D-01 6.74D-01 E= -2856.96268667245 Delta-E= -0.000000005150 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96268667245 IErMin= 6 ErrMin= 7.62D-07 ErrMax= 7.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 6.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.113D-01 0.791D-01 0.676D-01 0.221D+00 0.622D+00 Coeff: -0.122D-02 0.113D-01 0.791D-01 0.676D-01 0.221D+00 0.622D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=3.72D-06 DE=-5.15D-09 OVMax= 3.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 9.49D-01 8.83D-01 4.34D-01 7.26D-01 CP: 8.50D-01 E= -2856.96268667227 Delta-E= 0.000000000184 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96268667245 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-04-0.709D-03-0.515D-02-0.248D-02 0.586D-01 0.342D+00 Coeff-Com: 0.608D+00 Coeff: -0.553D-04-0.709D-03-0.515D-02-0.248D-02 0.586D-01 0.342D+00 Coeff: 0.608D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.17D-06 DE= 1.84D-10 OVMax= 1.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.60D-09 CP: 1.00D+00 9.49D-01 8.83D-01 4.36D-01 7.41D-01 CP: 8.94D-01 7.54D-01 E= -2856.96268667326 Delta-E= -0.000000000991 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96268667326 IErMin= 8 ErrMin= 8.74D-08 ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-12 BMatP= 6.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-04-0.122D-02-0.866D-02-0.646D-02 0.153D-01 0.136D+00 Coeff-Com: 0.340D+00 0.524D+00 Coeff: 0.566D-04-0.122D-02-0.866D-02-0.646D-02 0.153D-01 0.136D+00 Coeff: 0.340D+00 0.524D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.49D-09 MaxDP=3.47D-07 DE=-9.91D-10 OVMax= 1.35D-06 SCF Done: E(RB3LYP) = -2856.96268667 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0086 KE= 2.832484590734D+03 PE=-2.226202553587D+04 EE= 8.787240701587D+03 Leave Link 502 at Thu Mar 27 12:18:54 2014, MaxMem= 1048576000 cpu: 1544.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:18:54 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:18:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:19:49 2014, MaxMem= 1048576000 cpu: 437.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.59454534D+00 3.79238742D-01 5.62920181D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112429 -0.000059873 0.000023069 2 6 0.000440259 -0.000275979 0.000543451 3 6 0.000057479 -0.000087623 -0.000092972 4 6 0.000070129 -0.000318052 0.000022454 5 6 -0.000037490 0.000004477 -0.000193407 6 1 -0.000019918 -0.000055627 -0.000091619 7 1 0.000068410 0.000105651 0.000079316 8 1 -0.000076933 -0.000042523 0.000062089 9 1 0.000110717 -0.000019557 -0.000249415 10 8 -0.000543025 0.000238482 0.000188456 11 8 0.000050596 -0.000460233 0.000035181 12 8 -0.000122575 0.000254090 0.000076519 13 1 -0.000036314 0.000061841 0.000034754 14 8 0.000078234 0.000280010 -0.000001799 15 1 -0.000029683 -0.000049824 0.000046757 16 6 0.000339993 -0.000119498 0.000044962 17 8 -0.000192850 0.000406621 -0.000103502 18 8 -0.000062591 -0.000148509 0.000186300 19 6 0.000092690 0.000005259 -0.000114270 20 1 -0.000040745 0.000011038 -0.000011446 21 1 -0.000116068 -0.000095803 -0.000002553 22 1 0.000053594 0.000016293 -0.000025809 23 6 -0.000020187 -0.000447526 0.000232226 24 6 -0.000141204 -0.000228486 0.000096300 25 6 0.001296116 0.000264550 0.000424483 26 6 -0.000010591 -0.000669618 -0.001192419 27 6 -0.000390514 0.000602574 0.000675117 28 1 -0.000082621 0.000123698 0.000048242 29 1 -0.000014495 -0.000008310 0.000121302 30 1 -0.000356204 -0.000021255 0.000129149 31 1 0.000192763 0.000215148 -0.000060873 32 1 -0.000080982 0.000134173 0.000026265 33 8 0.000325450 0.000274700 -0.000568832 34 8 -0.000315128 0.000002759 0.000067960 35 8 -0.000761371 -0.000386158 0.000129196 36 1 0.000164217 -0.000068318 -0.000044012 37 8 -0.000657992 0.000535902 -0.000127328 38 1 0.000112672 0.000026084 -0.000365574 39 6 -0.000299185 -0.000230660 0.000493120 40 8 0.000259449 -0.000208874 -0.000207915 41 8 0.000004030 0.000174483 -0.000127205 42 6 -0.000271196 -0.000120359 0.000020833 43 6 0.000289256 0.000018600 0.000208665 44 6 -0.000366685 0.000098013 -0.000233640 45 6 -0.000230608 -0.000548124 0.000311987 46 6 0.000961064 0.000039497 -0.000655098 47 1 -0.000002962 0.000065307 -0.000071064 48 1 0.000204739 -0.000017284 0.000057607 49 1 -0.000073843 0.000204898 -0.000021415 50 1 -0.000144736 -0.000045157 0.000052760 51 1 -0.000041383 0.000165404 0.000180338 52 8 -0.000037362 -0.000126198 -0.000062745 53 8 -0.000190921 -0.000182429 -0.000067195 54 8 0.000187133 -0.000153103 0.000355587 55 1 0.000010128 0.000029465 -0.000107773 56 8 0.000540518 0.000686411 0.000072329 57 1 -0.000058775 -0.000221902 -0.000024302 58 6 0.000388568 -0.000117872 0.000135074 59 8 -0.000059529 0.000217861 -0.000088700 60 8 -0.000417027 0.000052038 -0.000201879 61 6 -0.000009347 -0.000037541 0.000084272 62 1 0.000082518 0.000015179 0.000016308 63 1 0.000040660 -0.000009837 -0.000041217 64 1 -0.000067298 0.000024119 0.000001157 65 6 0.000271451 0.000153830 -0.000208797 66 6 -0.000261156 0.000198367 0.000580797 67 6 0.000043067 -0.000715030 0.000365925 68 6 -0.000024475 -0.000361417 -0.000001442 69 6 -0.000388731 0.000052782 -0.000316679 70 1 0.000106017 0.000062106 -0.000000571 71 1 -0.000414871 -0.000072946 -0.000005039 72 1 0.000147612 0.000160487 0.000104031 73 1 -0.000028168 -0.000014768 0.000176156 74 1 0.000013990 -0.000004008 -0.000228398 75 8 0.000020717 0.000040209 -0.000108365 76 8 0.000233761 -0.000523327 0.000075074 77 1 0.000438294 0.000232128 -0.000454374 78 8 0.000264212 0.001219324 0.000283989 79 1 -0.000662407 -0.000059336 -0.000426382 80 8 0.000175492 -0.000219055 -0.000163261 81 1 -0.000103214 0.000095527 0.000127515 82 6 -0.000231809 -0.000516416 -0.000003568 83 8 0.000147831 0.000043475 0.000064279 84 8 0.000147001 0.000323479 0.000139198 85 1 -0.000042334 0.000119303 -0.000030233 86 6 -0.000060783 0.000090861 -0.000126656 87 1 0.000048732 0.000010666 0.000038846 88 1 -0.000027970 -0.000014317 0.000003459 89 1 0.000034268 -0.000074441 -0.000013115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296116 RMS 0.000274280 Leave Link 716 at Thu Mar 27 12:19:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365436 RMS 0.000223453 Search for a local minimum. Step number 28 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22345D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 27 28 DE= 2.60D-05 DEPred=-1.05D-04 R=-2.48D-01 Trust test=-2.48D-01 RLast= 4.08D-01 DXMaxT set to 1.86D-01 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 ITU= 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00021 0.00261 0.00330 0.00383 0.00440 Eigenvalues --- 0.00502 0.00509 0.00559 0.00578 0.00701 Eigenvalues --- 0.00763 0.00857 0.01020 0.01037 0.01135 Eigenvalues --- 0.01208 0.01272 0.01282 0.01343 0.01362 Eigenvalues --- 0.01395 0.01438 0.01468 0.01497 0.01522 Eigenvalues --- 0.01542 0.01553 0.01570 0.01592 0.01688 Eigenvalues --- 0.01748 0.01865 0.01948 0.02006 0.02189 Eigenvalues --- 0.02213 0.02239 0.02344 0.02553 0.02948 Eigenvalues --- 0.03010 0.03208 0.03286 0.03592 0.03687 Eigenvalues --- 0.03762 0.03806 0.04004 0.04092 0.04326 Eigenvalues --- 0.04474 0.04536 0.04570 0.04650 0.04777 Eigenvalues --- 0.04824 0.04888 0.04942 0.04964 0.05004 Eigenvalues --- 0.05127 0.05170 0.05187 0.05240 0.05288 Eigenvalues --- 0.05420 0.05455 0.05573 0.05615 0.05713 Eigenvalues --- 0.05856 0.05991 0.06104 0.06173 0.06436 Eigenvalues --- 0.06487 0.06534 0.06781 0.06828 0.06874 Eigenvalues --- 0.06974 0.07076 0.07141 0.07191 0.07372 Eigenvalues --- 0.07433 0.07559 0.07578 0.07763 0.07798 Eigenvalues --- 0.08081 0.08535 0.08789 0.09331 0.09409 Eigenvalues --- 0.09650 0.10082 0.10093 0.10231 0.10259 Eigenvalues --- 0.10564 0.10700 0.10708 0.10724 0.11299 Eigenvalues --- 0.11551 0.11976 0.12816 0.13273 0.13593 Eigenvalues --- 0.14417 0.15726 0.15743 0.15860 0.15905 Eigenvalues --- 0.15959 0.15974 0.15985 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16019 Eigenvalues --- 0.16022 0.16037 0.16049 0.16156 0.16193 Eigenvalues --- 0.16206 0.16466 0.16788 0.17263 0.17545 Eigenvalues --- 0.17852 0.17920 0.18230 0.18488 0.19017 Eigenvalues --- 0.19136 0.19247 0.19619 0.19739 0.20427 Eigenvalues --- 0.20567 0.20859 0.21658 0.22101 0.22377 Eigenvalues --- 0.22959 0.23741 0.24021 0.24584 0.24905 Eigenvalues --- 0.24987 0.25001 0.25009 0.25056 0.25067 Eigenvalues --- 0.25186 0.25292 0.25717 0.26140 0.26408 Eigenvalues --- 0.26698 0.26778 0.27015 0.27197 0.27337 Eigenvalues --- 0.27512 0.27838 0.27920 0.27949 0.28117 Eigenvalues --- 0.28249 0.28729 0.30005 0.30354 0.30414 Eigenvalues --- 0.30449 0.30491 0.30558 0.30605 0.30635 Eigenvalues --- 0.30702 0.30786 0.30808 0.30843 0.30925 Eigenvalues --- 0.30976 0.31005 0.31046 0.31070 0.31095 Eigenvalues --- 0.31181 0.31533 0.31656 0.31773 0.31794 Eigenvalues --- 0.31806 0.31896 0.31934 0.31942 0.31955 Eigenvalues --- 0.32100 0.32331 0.32464 0.32865 0.33493 Eigenvalues --- 0.34046 0.34948 0.37352 0.38343 0.38746 Eigenvalues --- 0.39859 0.40180 0.40679 0.40703 0.40802 Eigenvalues --- 0.40948 0.41326 0.41577 0.41739 0.41991 Eigenvalues --- 0.42039 0.42788 0.43011 0.43184 0.43289 Eigenvalues --- 0.43712 0.43983 0.44020 0.44310 0.44747 Eigenvalues --- 0.45057 0.45994 0.46475 0.47972 0.51908 Eigenvalues --- 0.52363 0.52492 0.53259 0.53366 0.53389 Eigenvalues --- 0.53632 0.53659 0.53797 0.53869 0.54021 Eigenvalues --- 0.54125 0.54263 0.54651 0.55334 0.59783 Eigenvalues --- 0.64595 0.71880 0.88743 0.89100 0.90380 Eigenvalues --- 0.91466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-6.31795537D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.23D-04 SmlDif= 1.00D-05 RMS Error= 0.1533655100D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.11484 -0.18479 0.41775 -1.34209 0.99430 Iteration 1 RMS(Cart)= 0.03200390 RMS(Int)= 0.00017313 Iteration 2 RMS(Cart)= 0.00037795 RMS(Int)= 0.00010308 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010308 ITry= 1 IFail=0 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 1.86D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53448 0.00000 0.00004 -0.00003 0.00001 2.53450 R2 2.60471 0.00010 -0.00004 0.00016 0.00012 2.60483 R3 2.84771 0.00001 0.00001 0.00011 0.00012 2.84783 R4 2.89864 0.00017 0.00004 0.00022 0.00026 2.89889 R5 2.06189 -0.00026 -0.00003 -0.00060 -0.00063 2.06126 R6 2.69805 -0.00048 -0.00071 -0.00088 -0.00159 2.69646 R7 2.67989 0.00036 0.00039 0.00053 0.00092 2.68081 R8 2.91282 -0.00001 -0.00002 -0.00003 -0.00006 2.91276 R9 2.07362 -0.00008 -0.00002 -0.00037 -0.00039 2.07323 R10 2.66179 0.00033 0.00016 0.00040 0.00056 2.66235 R11 2.84728 0.00000 -0.00013 0.00014 0.00001 2.84729 R12 2.07639 -0.00009 -0.00002 -0.00049 -0.00052 2.07587 R13 2.68416 0.00022 0.00028 0.00028 0.00057 2.68472 R14 2.04938 -0.00010 -0.00002 -0.00023 -0.00025 2.04913 R15 2.72064 -0.00027 -0.00046 -0.00069 -0.00114 2.71949 R16 1.83699 -0.00001 0.00011 0.00016 0.00027 1.83726 R17 1.83557 0.00000 0.00000 0.00004 0.00004 1.83561 R18 2.55271 -0.00047 -0.00039 -0.00045 -0.00085 2.55186 R19 2.28589 -0.00020 0.00008 -0.00031 -0.00023 2.28565 R20 2.71617 -0.00016 -0.00022 -0.00008 -0.00030 2.71587 R21 2.06322 -0.00004 0.00004 -0.00024 -0.00020 2.06302 R22 2.06628 -0.00011 -0.00007 -0.00030 -0.00038 2.06591 R23 2.06216 -0.00006 0.00008 -0.00030 -0.00022 2.06194 R24 2.88597 0.00000 -0.00017 0.00082 0.00068 2.88665 R25 2.07515 -0.00006 0.00005 -0.00019 -0.00014 2.07501 R26 2.69997 0.00043 0.00057 -0.00009 0.00034 2.70031 R27 2.89500 0.00003 -0.00003 -0.00024 -0.00027 2.89473 R28 2.90987 -0.00015 0.00036 0.00007 0.00037 2.91024 R29 2.06676 0.00004 0.00027 -0.00019 0.00008 2.06684 R30 2.66588 -0.00012 0.00037 -0.00111 -0.00098 2.66489 R31 2.70626 -0.00029 -0.00032 -0.00008 -0.00040 2.70586 R32 2.92358 -0.00106 0.00019 -0.00078 -0.00044 2.92314 R33 2.07453 -0.00012 -0.00005 -0.00056 -0.00062 2.07391 R34 2.67954 0.00065 0.00076 0.00059 0.00135 2.68089 R35 2.97607 0.00105 0.00008 0.00041 0.00072 2.97679 R36 2.07492 -0.00008 -0.00015 -0.00040 -0.00055 2.07437 R37 2.66810 0.00035 -0.00037 0.00091 0.00054 2.66864 R38 2.06290 -0.00007 0.00008 -0.00021 -0.00014 2.06277 R39 2.71402 -0.00054 -0.00038 -0.00099 -0.00137 2.71265 R40 1.85256 -0.00010 -0.00006 -0.00029 -0.00035 1.85221 R41 1.83868 -0.00008 -0.00002 0.00003 0.00001 1.83868 R42 2.52106 -0.00024 -0.00014 -0.00055 -0.00069 2.52037 R43 2.28944 -0.00013 0.00006 -0.00017 -0.00011 2.28933 R44 1.85964 0.00007 0.00001 0.00019 0.00020 1.85984 R45 2.89726 0.00031 0.00026 0.00040 0.00066 2.89793 R46 2.07608 -0.00007 -0.00006 -0.00023 -0.00029 2.07579 R47 2.69589 -0.00003 -0.00010 -0.00014 -0.00024 2.69565 R48 2.87459 0.00011 -0.00001 0.00035 0.00034 2.87493 R49 2.93767 0.00005 -0.00041 0.00004 -0.00037 2.93730 R50 2.06582 -0.00020 -0.00008 -0.00058 -0.00066 2.06516 R51 2.69133 0.00005 -0.00025 -0.00008 -0.00033 2.69100 R52 2.65842 0.00017 0.00024 0.00030 0.00054 2.65896 R53 2.90844 -0.00007 0.00013 -0.00013 0.00000 2.90843 R54 2.07558 -0.00008 0.00001 -0.00029 -0.00028 2.07530 R55 2.67547 0.00019 0.00029 0.00039 0.00068 2.67615 R56 2.97386 -0.00037 0.00023 -0.00033 -0.00011 2.97375 R57 2.06587 -0.00017 -0.00005 -0.00057 -0.00062 2.06525 R58 2.69827 -0.00006 -0.00011 -0.00005 -0.00016 2.69811 R59 2.05605 -0.00003 0.00006 -0.00018 -0.00012 2.05593 R60 2.70775 0.00016 0.00011 0.00044 0.00055 2.70830 R61 1.84266 -0.00001 -0.00002 -0.00004 -0.00006 1.84260 R62 1.84613 -0.00019 -0.00013 -0.00025 -0.00038 1.84575 R63 2.52371 0.00017 -0.00010 0.00005 -0.00005 2.52366 R64 2.29829 -0.00042 0.00004 -0.00029 -0.00025 2.29804 R65 2.72923 0.00002 0.00007 0.00002 0.00009 2.72932 R66 2.05892 -0.00004 0.00001 -0.00026 -0.00024 2.05867 R67 2.06470 -0.00005 0.00000 -0.00024 -0.00024 2.06446 R68 2.06387 -0.00007 0.00002 -0.00024 -0.00022 2.06365 R69 2.94429 -0.00033 -0.00023 -0.00120 -0.00146 2.94283 R70 2.07248 -0.00010 -0.00005 -0.00030 -0.00035 2.07213 R71 2.66443 0.00010 0.00012 0.00031 0.00041 2.66484 R72 2.91075 0.00017 0.00010 0.00041 0.00050 2.91126 R73 2.94339 -0.00040 0.00050 -0.00174 -0.00121 2.94217 R74 2.07098 -0.00014 -0.00014 -0.00039 -0.00053 2.07046 R75 2.71909 -0.00002 -0.00091 -0.00022 -0.00112 2.71797 R76 2.60418 -0.00069 0.00056 -0.00034 0.00023 2.60441 R77 2.90528 0.00020 -0.00019 0.00064 0.00047 2.90575 R78 2.07331 -0.00040 0.00011 -0.00069 -0.00059 2.07272 R79 2.70692 0.00119 -0.00048 0.00079 0.00032 2.70723 R80 2.90649 -0.00009 0.00004 0.00026 0.00030 2.90679 R81 2.07057 -0.00015 0.00009 -0.00033 -0.00024 2.07033 R82 2.67115 0.00006 -0.00005 0.00001 -0.00004 2.67110 R83 2.07098 -0.00013 -0.00005 -0.00039 -0.00043 2.07054 R84 1.84588 0.00034 -0.00037 0.00023 -0.00014 1.84573 R85 1.82984 -0.00056 0.00027 -0.00010 0.00017 1.83001 R86 1.84487 -0.00003 -0.00015 -0.00004 -0.00019 1.84468 R87 2.52255 -0.00004 0.00016 -0.00004 0.00013 2.52268 R88 2.30168 -0.00026 -0.00014 -0.00041 -0.00056 2.30112 R89 2.72382 -0.00009 -0.00005 -0.00024 -0.00029 2.72353 R90 2.06418 -0.00004 0.00001 -0.00019 -0.00019 2.06400 R91 2.06639 -0.00002 0.00004 -0.00017 -0.00013 2.06626 R92 2.05881 -0.00006 0.00003 -0.00024 -0.00021 2.05860 A1 2.16459 -0.00005 -0.00011 -0.00026 -0.00037 2.16422 A2 2.10590 0.00000 -0.00004 0.00029 0.00024 2.10614 A3 2.01241 0.00005 0.00016 -0.00003 0.00013 2.01253 A4 1.94950 0.00003 0.00029 0.00067 0.00096 1.95046 A5 1.97086 -0.00004 0.00062 0.00054 0.00116 1.97201 A6 1.84756 0.00033 -0.00109 -0.00159 -0.00268 1.84488 A7 1.83988 -0.00005 -0.00019 -0.00077 -0.00096 1.83893 A8 1.92411 -0.00010 0.00053 0.00073 0.00126 1.92537 A9 1.93355 -0.00019 -0.00012 0.00052 0.00040 1.93395 A10 1.92421 0.00001 -0.00010 -0.00027 -0.00036 1.92385 A11 1.87575 -0.00008 0.00060 0.00033 0.00093 1.87669 A12 1.92846 0.00017 -0.00076 -0.00044 -0.00120 1.92726 A13 1.89347 -0.00003 0.00017 -0.00011 0.00006 1.89353 A14 1.98474 -0.00006 -0.00023 -0.00004 -0.00026 1.98447 A15 1.85242 -0.00002 0.00040 0.00059 0.00098 1.85340 A16 1.91726 0.00003 0.00032 0.00048 0.00080 1.91806 A17 1.88996 -0.00002 -0.00002 -0.00049 -0.00051 1.88946 A18 1.96555 -0.00007 -0.00020 0.00004 -0.00016 1.96539 A19 1.91437 0.00004 -0.00010 -0.00043 -0.00053 1.91384 A20 1.95628 0.00002 0.00001 0.00023 0.00023 1.95651 A21 1.81656 0.00000 -0.00004 0.00010 0.00006 1.81662 A22 2.14596 -0.00006 -0.00005 -0.00012 -0.00017 2.14579 A23 2.06742 0.00001 -0.00003 0.00019 0.00016 2.06758 A24 2.06974 0.00005 0.00008 -0.00007 0.00001 2.06975 A25 2.03261 0.00014 0.00025 0.00041 0.00067 2.03327 A26 2.04677 -0.00092 0.00145 0.00125 0.00270 2.04947 A27 1.86775 0.00014 -0.00073 -0.00091 -0.00165 1.86610 A28 1.88081 -0.00012 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-2.59870 -0.00006 0.00156 -0.00643 -0.00487 -2.60357 D138 -0.45825 0.00016 0.00099 -0.00353 -0.00254 -0.46079 D139 -2.52089 0.00019 0.00110 -0.00270 -0.00160 -2.52249 D140 1.63835 0.00005 0.00119 -0.00475 -0.00355 1.63479 D141 -2.57498 -0.00004 0.00101 -0.00540 -0.00438 -2.57936 D142 1.64557 -0.00001 0.00112 -0.00456 -0.00344 1.64213 D143 -0.47838 -0.00015 0.00122 -0.00661 -0.00540 -0.48378 D144 -0.59544 -0.00011 -0.00055 0.00081 0.00027 -0.59517 D145 -2.70505 -0.00005 -0.00081 0.00185 0.00104 -2.70400 D146 1.50366 0.00012 -0.00083 0.00347 0.00265 1.50630 D147 -2.35656 0.00015 0.00092 -0.00001 0.00091 -2.35565 D148 -0.23272 0.00015 0.00065 0.00058 0.00123 -0.23148 D149 1.77680 0.00002 0.00085 -0.00083 0.00002 1.77682 D150 0.80663 -0.00006 -0.00062 0.00610 0.00548 0.81211 D151 2.89587 -0.00003 -0.00078 0.00636 0.00558 2.90145 D152 -1.36963 0.00025 -0.00077 0.00848 0.00771 -1.36192 D153 2.87053 -0.00006 -0.00042 0.00603 0.00561 2.87614 D154 -1.32342 -0.00002 -0.00058 0.00629 0.00571 -1.31771 D155 0.69427 0.00025 -0.00057 0.00841 0.00784 0.70211 D156 -1.34078 -0.00018 -0.00079 0.00600 0.00521 -1.33557 D157 0.74846 -0.00014 -0.00095 0.00625 0.00531 0.75377 D158 2.76614 0.00013 -0.00094 0.00837 0.00744 2.77358 D159 1.06816 0.00004 -0.00163 -0.00123 -0.00286 1.06530 D160 -3.05731 0.00003 -0.00146 -0.00256 -0.00402 -3.06134 D161 -1.02349 -0.00012 -0.00184 -0.00343 -0.00527 -1.02875 D162 -2.16915 -0.00021 -0.00049 -0.00496 -0.00545 -2.17460 D163 -0.13451 -0.00004 -0.00032 -0.00514 -0.00546 -0.13997 D164 1.97561 -0.00003 -0.00075 -0.00545 -0.00621 1.96940 D165 2.05607 -0.00014 -0.00036 -0.00528 -0.00564 2.05043 D166 -2.19247 0.00003 -0.00019 -0.00546 -0.00565 -2.19812 D167 -0.08235 0.00004 -0.00063 -0.00577 -0.00640 -0.08875 D168 0.00418 0.00006 -0.00024 -0.00579 -0.00603 -0.00185 D169 2.03882 0.00023 -0.00007 -0.00597 -0.00604 2.03278 D170 -2.13425 0.00024 -0.00051 -0.00628 -0.00679 -2.14104 D171 1.79254 -0.00002 0.00029 -0.00534 -0.00506 1.78749 D172 -0.40956 -0.00014 -0.00013 -0.00352 -0.00365 -0.41321 D173 -2.48389 0.00009 0.00015 -0.00360 -0.00345 -2.48733 D174 2.75030 0.00010 0.00244 0.00299 0.00543 2.75573 D175 -1.43046 0.00004 0.00300 0.00363 0.00664 -1.42382 D176 0.67043 0.00016 0.00310 0.00424 0.00734 0.67777 D177 3.13362 -0.00002 -0.00004 0.00133 0.00129 3.13491 D178 0.04093 0.00005 0.00000 -0.00087 -0.00087 0.04005 D179 3.11600 -0.00003 0.00191 0.00035 0.00226 3.11826 D180 -1.07529 0.00003 0.00200 0.00066 0.00266 -1.07263 D181 1.03188 0.00000 0.00197 0.00056 0.00253 1.03442 D182 -2.48883 0.00007 0.00007 0.00391 0.00397 -2.48485 D183 1.67163 0.00002 -0.00021 0.00308 0.00287 1.67449 D184 -0.41916 -0.00004 -0.00066 0.00269 0.00203 -0.41713 D185 1.77282 0.00012 -0.00016 0.00434 0.00418 1.77700 D186 -0.34991 0.00006 -0.00044 0.00352 0.00308 -0.34684 D187 -2.44070 0.00000 -0.00089 0.00313 0.00224 -2.43846 D188 -0.48121 0.00012 0.00044 0.00437 0.00482 -0.47639 D189 -2.60394 0.00006 0.00017 0.00355 0.00372 -2.60022 D190 1.58846 0.00001 -0.00028 0.00316 0.00288 1.59134 D191 -0.76166 -0.00011 0.00102 -0.00251 -0.00150 -0.76316 D192 -2.80851 -0.00003 0.00061 -0.00169 -0.00108 -2.80959 D193 1.46655 -0.00020 0.00046 -0.00248 -0.00203 1.46451 D194 2.33214 -0.00004 -0.00455 0.00513 0.00057 2.33270 D195 -0.83644 0.00018 0.00082 0.00362 0.00445 -0.83199 D196 -1.91932 -0.00013 -0.00413 0.00450 0.00036 -1.91896 D197 1.19528 0.00010 0.00124 0.00300 0.00424 1.19953 D198 0.08658 -0.00006 -0.00412 0.00462 0.00049 0.08707 D199 -3.08200 0.00016 0.00126 0.00311 0.00437 -3.07763 D200 1.63287 -0.00015 0.00239 -0.00027 0.00213 1.63500 D201 -0.47308 -0.00004 0.00303 -0.00112 0.00190 -0.47118 D202 -2.57773 -0.00001 0.00134 0.00018 0.00152 -2.57622 D203 -0.46362 -0.00012 0.00035 -0.00093 -0.00059 -0.46420 D204 -2.56956 0.00000 0.00099 -0.00179 -0.00082 -2.57038 D205 1.60897 0.00002 -0.00070 -0.00048 -0.00120 1.60777 D206 -2.55550 -0.00026 0.00083 0.00054 0.00136 -2.55413 D207 1.62174 -0.00014 0.00147 -0.00032 0.00113 1.62288 D208 -0.48291 -0.00012 -0.00023 0.00099 0.00075 -0.48216 D209 1.21187 0.00010 -0.00104 0.00073 -0.00031 1.21156 D210 -0.90738 0.00001 -0.00320 0.00021 -0.00297 -0.91035 D211 -2.95015 -0.00046 -0.00162 -0.00293 -0.00455 -2.95470 D212 0.70746 -0.00032 0.01037 -0.00441 0.00597 0.71343 D213 2.83769 -0.00042 0.01030 -0.00444 0.00587 2.84356 D214 -1.38781 -0.00013 0.01019 -0.00217 0.00800 -1.37981 D215 -0.58093 0.00005 0.00034 0.00225 0.00256 -0.57836 D216 1.45869 0.00009 0.00054 0.00267 0.00320 1.46190 D217 -2.80062 0.00012 0.00094 0.00221 0.00313 -2.79749 D218 1.52177 -0.00007 -0.00021 0.00282 0.00261 1.52438 D219 -2.72180 -0.00003 -0.00001 0.00325 0.00326 -2.71854 D220 -0.69793 0.00000 0.00039 0.00278 0.00318 -0.69475 D221 -2.67160 0.00009 -0.00132 0.00291 0.00155 -2.67005 D222 -0.63198 0.00013 -0.00112 0.00333 0.00220 -0.62979 D223 1.39189 0.00016 -0.00072 0.00287 0.00212 1.39401 D224 1.80052 -0.00007 -0.04012 -0.00399 -0.04417 1.75635 D225 -2.36797 -0.00001 -0.04004 -0.00318 -0.04317 -2.41114 D226 -0.28968 0.00006 -0.04160 -0.00271 -0.04431 -0.33399 D227 -1.08179 0.00002 -0.00018 -0.00420 -0.00437 -1.08616 D228 1.00866 -0.00006 -0.00033 -0.00395 -0.00427 1.00439 D229 3.10483 -0.00004 -0.00005 -0.00422 -0.00427 3.10057 D230 -3.11381 0.00007 -0.00044 -0.00403 -0.00448 -3.11829 D231 -1.02337 -0.00001 -0.00059 -0.00379 -0.00438 -1.02774 D232 1.07281 0.00002 -0.00031 -0.00406 -0.00438 1.06843 D233 1.14131 0.00003 -0.00015 -0.00409 -0.00425 1.13705 D234 -3.05143 -0.00005 -0.00030 -0.00385 -0.00415 -3.05558 D235 -0.95526 -0.00003 -0.00003 -0.00412 -0.00415 -0.95941 D236 1.00355 -0.00006 -0.00835 -0.00365 -0.01199 0.99157 D237 -1.20538 -0.00004 -0.00787 -0.00427 -0.01215 -1.21753 D238 3.03485 -0.00010 -0.00775 -0.00451 -0.01226 3.02259 D239 3.11311 0.00013 0.00299 -0.00004 0.00293 3.11604 D240 -0.00117 -0.00010 -0.00250 0.00147 -0.00100 -0.00217 D241 -0.98010 0.00003 0.00100 0.00136 0.00236 -0.97774 D242 1.12973 0.00000 0.00095 0.00109 0.00205 1.13178 D243 -3.07136 0.00000 0.00093 0.00112 0.00206 -3.06930 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.151050 0.001800 NO RMS Displacement 0.032122 0.001200 NO Predicted change in Energy=-1.625643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:19:50 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.341700 -0.255160 -0.379813 2 6 0 5.517173 0.211063 1.084748 3 6 0 5.844307 1.703543 0.947877 4 6 0 6.301550 2.019251 -0.489855 5 6 0 7.227129 0.937351 -0.982807 6 1 0 6.672411 1.924428 1.632780 7 1 0 5.411385 2.064818 -1.131914 8 1 0 7.819311 1.126199 -1.871331 9 1 0 5.271883 -0.056341 2.113392 10 8 0 6.608996 -0.634063 0.724547 11 8 0 4.402517 -0.016985 0.237384 12 8 0 4.756501 2.487031 1.381119 13 1 0 3.974264 2.180214 0.892029 14 8 0 6.879426 3.311739 -0.607787 15 1 0 7.707556 3.313401 -0.100102 16 6 0 8.288122 -1.299088 -0.914203 17 8 0 8.776680 -2.253125 -0.092819 18 8 0 8.605178 -1.301869 -2.081420 19 6 0 8.826200 -2.130016 1.338220 20 1 0 9.666246 -2.755122 1.647061 21 1 0 9.008038 -1.097994 1.649696 22 1 0 7.902898 -2.492089 1.793180 23 6 0 2.306665 -0.878164 1.075218 24 6 0 1.267127 -0.541125 -1.090849 25 6 0 1.907556 -1.916640 -1.354495 26 6 0 3.403621 -1.899950 -0.961698 27 6 0 3.651719 -1.227682 0.441127 28 1 0 1.764952 -1.814642 1.263023 29 1 0 1.872452 -2.095623 -2.436700 30 1 0 3.712698 -2.951323 -0.898007 31 1 0 4.210555 -1.899382 1.095379 32 1 0 1.647533 0.171320 -1.828376 33 8 0 1.568946 -0.033457 0.189715 34 8 0 -0.149629 -0.514720 -1.296704 35 8 0 1.262016 -2.962114 -0.645362 36 1 0 0.449570 -3.188389 -1.144780 37 8 0 4.108505 -1.245879 -1.995912 38 1 0 4.675819 -0.576809 -1.574954 39 6 0 2.422267 -0.140197 2.412579 40 8 0 1.563990 0.861689 2.608554 41 8 0 3.228738 -0.485429 3.248078 42 6 0 -2.096480 0.184828 -0.119375 43 6 0 -3.827498 -0.980514 -1.236618 44 6 0 -3.246000 -2.218936 -0.498930 45 6 0 -1.709273 -2.278178 -0.559912 46 6 0 -1.021080 -0.903374 -0.224279 47 1 0 -2.701638 -0.004593 0.777577 48 1 0 -3.628687 -3.115850 -1.004046 49 1 0 -1.405476 -3.021879 0.181038 50 1 0 -0.469862 -0.963631 0.711756 51 1 0 -4.041814 -1.212136 -2.282899 52 8 0 -2.912492 0.109462 -1.286969 53 8 0 -4.999856 -0.585707 -0.566149 54 8 0 -3.597044 -2.228166 0.872999 55 1 0 -4.570950 -2.265648 0.902089 56 8 0 -1.279606 -2.755504 -1.835096 57 1 0 -0.986790 -1.964536 -2.327667 58 6 0 -1.486911 1.568494 0.049128 59 8 0 -2.026968 2.490306 -0.752162 60 8 0 -0.626406 1.806674 0.874735 61 6 0 -1.485518 3.822879 -0.621525 62 1 0 -2.020526 4.422672 -1.356925 63 1 0 -1.650608 4.202135 0.389606 64 1 0 -0.414288 3.816204 -0.833579 65 6 0 -7.416592 -0.418436 -0.465232 66 6 0 -6.896007 1.721084 0.446090 67 6 0 -6.055761 2.197851 -0.774856 68 6 0 -6.075941 1.163459 -1.912404 69 6 0 -6.150644 -0.270169 -1.359942 70 1 0 -8.214663 -0.844608 -1.084765 71 1 0 -5.020170 2.360655 -0.452217 72 1 0 -6.992495 1.343188 -2.485033 73 1 0 -6.205605 -0.976394 -2.195853 74 1 0 -6.268613 1.206248 1.182122 75 8 0 -7.918261 0.819455 -0.012968 76 8 0 -7.499224 2.785059 1.081311 77 1 0 -7.811540 3.363988 0.359311 78 8 0 -6.612965 3.413275 -1.289277 79 1 0 -6.078196 4.152502 -0.964689 80 8 0 -5.008137 1.332305 -2.823027 81 1 0 -4.170861 1.287022 -2.323216 82 6 0 -7.177472 -1.440931 0.662014 83 8 0 -7.591620 -0.998180 1.851353 84 8 0 -6.687350 -2.539463 0.472789 85 1 0 0.988323 1.006235 1.823482 86 6 0 -7.431352 -1.913585 2.952938 87 1 0 -7.933966 -2.859124 2.737809 88 1 0 -6.370730 -2.103372 3.139015 89 1 0 -7.886241 -1.415697 3.808448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1341819 0.0228048 0.0217940 Leave Link 202 at Thu Mar 27 12:19:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7788.8827294573 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:19:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.05D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 732 732 732 732 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:19:52 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:19:52 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.001264 -0.003861 0.000389 Rot= 1.000000 -0.000571 0.000105 0.000071 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86260777268 Leave Link 401 at Thu Mar 27 12:19:58 2014, MaxMem= 1048576000 cpu: 43.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95980733104 DIIS: error= 8.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95980733104 IErMin= 1 ErrMin= 8.43D-04 ErrMax= 8.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 1.56D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 RMSDP=8.32D-05 MaxDP=5.21D-03 OVMax= 6.93D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.32D-05 CP: 1.00D+00 E= -2856.96265299742 Delta-E= -0.002845666384 Rises=F Damp=F DIIS: error= 8.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96265299742 IErMin= 2 ErrMin= 8.31D-05 ErrMax= 8.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 1.56D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-01 0.106D+01 Coeff: -0.605D-01 0.106D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=8.70D-04 DE=-2.85D-03 OVMax= 1.98D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 1.08D+00 E= -2856.96265895786 Delta-E= -0.000005960443 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96265895786 IErMin= 2 ErrMin= 8.31D-05 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 2.63D-05 IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01 Coeff-Com: -0.475D-01 0.637D+00 0.411D+00 Coeff-En: 0.000D+00 0.434D+00 0.566D+00 Coeff: -0.221D-01 0.528D+00 0.494D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=6.58D-04 DE=-5.96D-06 OVMax= 1.63D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96263815591 Delta-E= 0.000020801952 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96263815591 IErMin= 1 ErrMin= 7.50D-05 ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=6.58D-04 DE= 2.08D-05 OVMax= 1.99D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2856.96262451484 Delta-E= 0.000013641067 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96263815591 IErMin= 1 ErrMin= 7.50D-05 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 1.48D-05 IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 Coeff-Com: 0.615D+00 0.385D+00 Coeff-En: 0.676D+00 0.324D+00 Coeff: 0.648D+00 0.352D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=5.68D-04 DE= 1.36D-05 OVMax= 1.51D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.01D-06 CP: 1.00D+00 9.13D-01 E= -2856.96265038112 Delta-E= -0.000025866271 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96265038112 IErMin= 3 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-07 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-01 0.105D+00 0.844D+00 Coeff: 0.514D-01 0.105D+00 0.844D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.27D-04 DE=-2.59D-05 OVMax= 2.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 9.29D-01 9.08D-01 E= -2856.96265039720 Delta-E= -0.000000016082 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96265039720 IErMin= 3 ErrMin= 2.41D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-07 BMatP= 5.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.455D-01 0.571D+00 0.388D+00 Coeff: -0.510D-02 0.455D-01 0.571D+00 0.388D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.63D-07 MaxDP=8.50D-05 DE=-1.61D-08 OVMax= 1.20D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 9.29D-01 9.24D-01 4.09D-01 E= -2856.96265079205 Delta-E= -0.000000394853 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96265079205 IErMin= 5 ErrMin= 3.76D-06 ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 5.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02 0.257D-01 0.332D+00 0.235D+00 0.411D+00 Coeff: -0.389D-02 0.257D-01 0.332D+00 0.235D+00 0.411D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.56D-05 DE=-3.95D-07 OVMax= 2.02D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.24D-08 CP: 1.00D+00 9.29D-01 9.25D-01 4.14D-01 6.70D-01 E= -2856.96265079730 Delta-E= -0.000000005250 Rises=F Damp=F DIIS: error= 8.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96265079730 IErMin= 6 ErrMin= 8.79D-07 ErrMax= 8.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 6.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.577D-02 0.792D-01 0.581D-01 0.225D+00 0.634D+00 Coeff: -0.116D-02 0.577D-02 0.792D-01 0.581D-01 0.225D+00 0.634D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=5.26D-06 DE=-5.25D-09 OVMax= 6.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 9.30D-01 9.25D-01 4.15D-01 7.22D-01 CP: 8.13D-01 E= -2856.96265079768 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96265079768 IErMin= 7 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 4.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-03 0.590D-03 0.105D-01 0.863D-02 0.837D-01 0.360D+00 Coeff-Com: 0.537D+00 Coeff: -0.266D-03 0.590D-03 0.105D-01 0.863D-02 0.837D-01 0.360D+00 Coeff: 0.537D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.24D-06 DE=-3.75D-10 OVMax= 1.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.41D-09 CP: 1.00D+00 9.30D-01 9.25D-01 4.15D-01 7.34D-01 CP: 8.54D-01 7.10D-01 E= -2856.96265079790 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 7.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96265079790 IErMin= 8 ErrMin= 7.44D-08 ErrMax= 7.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 7.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-04-0.635D-03-0.732D-02-0.481D-02 0.113D-01 0.109D+00 Coeff-Com: 0.314D+00 0.579D+00 Coeff: 0.384D-04-0.635D-03-0.732D-02-0.481D-02 0.113D-01 0.109D+00 Coeff: 0.314D+00 0.579D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=4.12D-07 DE=-2.22D-10 OVMax= 5.14D-07 SCF Done: E(RB3LYP) = -2856.96265080 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0086 KE= 2.832496779969D+03 PE=-2.226912389985D+04 EE= 8.790781739623D+03 Leave Link 502 at Thu Mar 27 12:23:03 2014, MaxMem= 1048576000 cpu: 1470.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:23:03 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:23:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:23:58 2014, MaxMem= 1048576000 cpu: 438.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.61934971D+00 4.02010981D-01 5.74736540D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137431 0.000083981 0.000023819 2 6 0.000220089 -0.000051154 0.000282011 3 6 0.000044500 -0.000189809 -0.000072434 4 6 0.000157711 -0.000179242 0.000010720 5 6 -0.000063466 -0.000049134 -0.000059113 6 1 0.000032446 -0.000006177 0.000021997 7 1 -0.000061420 0.000174784 -0.000013135 8 1 -0.000003501 -0.000015037 -0.000002357 9 1 -0.000027838 -0.000014149 -0.000086492 10 8 -0.000254619 -0.000007186 0.000069239 11 8 0.000214368 -0.000334069 0.000059036 12 8 -0.000043601 0.000114975 0.000002168 13 1 -0.000063922 0.000126171 0.000085294 14 8 0.000050476 0.000124817 0.000010260 15 1 -0.000047186 -0.000059782 0.000036543 16 6 -0.000026850 -0.000159200 0.000141065 17 8 -0.000070462 0.000204066 -0.000002396 18 8 0.000061514 0.000016047 -0.000074779 19 6 0.000095347 0.000040910 -0.000112185 20 1 0.000017592 -0.000025245 0.000025723 21 1 -0.000068518 0.000000709 -0.000000337 22 1 -0.000049779 -0.000018473 0.000007405 23 6 -0.000133197 -0.000517632 0.000541011 24 6 -0.000195360 -0.000130829 -0.000138738 25 6 0.000612423 0.000268189 0.000281045 26 6 -0.000097646 0.000050390 -0.000764516 27 6 -0.000300009 0.000498843 0.000577622 28 1 0.000025549 0.000043229 -0.000094342 29 1 -0.000026186 -0.000090537 -0.000012126 30 1 0.000026107 -0.000063071 -0.000052110 31 1 0.000102767 0.000077164 0.000019139 32 1 0.000052768 0.000046984 -0.000043885 33 8 0.000408583 0.000229287 -0.000312445 34 8 -0.000123292 -0.000034288 0.000036070 35 8 -0.000323293 -0.000394128 -0.000157095 36 1 -0.000078931 0.000106541 0.000000794 37 8 -0.000684169 0.000041495 -0.000064441 38 1 -0.000002957 -0.000120832 -0.000080116 39 6 0.000917534 0.000747799 -0.000516223 40 8 -0.000233177 -0.000163954 0.000238124 41 8 -0.000359782 -0.000188085 0.000274143 42 6 -0.000239050 0.000149091 0.000185573 43 6 0.000092175 -0.000014485 0.000013964 44 6 -0.000103758 0.000141193 -0.000048726 45 6 -0.000030222 -0.000027968 -0.000047223 46 6 0.000196485 -0.000041736 -0.000308998 47 1 0.000088984 -0.000027843 0.000010012 48 1 0.000006128 -0.000042549 0.000011389 49 1 0.000043808 0.000004502 -0.000021097 50 1 -0.000167282 0.000065630 0.000033508 51 1 -0.000034205 0.000003025 0.000000546 52 8 0.000068905 0.000023423 -0.000031791 53 8 0.000172730 0.000084502 0.000010912 54 8 0.000040372 -0.000015152 -0.000001113 55 1 -0.000161979 0.000003441 -0.000029448 56 8 0.000125587 0.000100443 -0.000002340 57 1 0.000060228 -0.000188121 0.000111552 58 6 0.000314594 -0.000265272 -0.000180650 59 8 -0.000159112 0.000209834 -0.000080660 60 8 -0.000085877 -0.000036065 0.000116373 61 6 -0.000016578 -0.000077274 0.000052778 62 1 -0.000003351 0.000035450 -0.000031366 63 1 0.000012256 0.000015224 0.000020159 64 1 0.000022424 0.000003959 0.000001385 65 6 -0.000058659 0.000051569 0.000035468 66 6 -0.000380363 0.000524601 0.000255838 67 6 0.000298122 -0.000708396 0.000029367 68 6 0.000020037 -0.000127634 0.000036743 69 6 0.000048964 -0.000005104 -0.000084334 70 1 -0.000027832 0.000001892 0.000030518 71 1 -0.000103361 0.000024716 0.000006799 72 1 0.000019849 0.000081306 0.000075775 73 1 0.000007430 0.000001771 -0.000023320 74 1 0.000067401 -0.000080758 -0.000116200 75 8 -0.000030180 -0.000116919 -0.000063022 76 8 0.000045791 -0.000608725 0.000557850 77 1 0.000181275 0.000228517 -0.000439028 78 8 0.000080520 0.000940612 0.000083000 79 1 -0.000282919 -0.000164019 -0.000354601 80 8 0.000061917 -0.000069709 -0.000094906 81 1 0.000007075 -0.000084060 0.000004676 82 6 0.000016156 -0.000056093 0.000001485 83 8 0.000036040 -0.000043041 0.000044679 84 8 -0.000074202 -0.000145009 0.000087423 85 1 -0.000009941 0.000076080 0.000067287 86 6 -0.000020476 0.000024276 -0.000041067 87 1 -0.000007375 -0.000025860 0.000000389 88 1 0.000031204 -0.000007531 0.000005551 89 1 -0.000007781 -0.000000100 0.000024927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940612 RMS 0.000199108 Leave Link 716 at Thu Mar 27 12:23:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001190652 RMS 0.000173115 Search for a local minimum. Step number 29 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17312D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 27 28 29 DE= 3.59D-05 DEPred=-1.63D-05 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.38D-01 DXMaxT set to 9.30D-02 ITU= -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 ITU= 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00023 0.00236 0.00305 0.00353 0.00428 Eigenvalues --- 0.00484 0.00520 0.00561 0.00577 0.00683 Eigenvalues --- 0.00751 0.00855 0.00960 0.01037 0.01126 Eigenvalues --- 0.01203 0.01272 0.01280 0.01337 0.01380 Eigenvalues --- 0.01426 0.01468 0.01474 0.01510 0.01538 Eigenvalues --- 0.01547 0.01563 0.01576 0.01629 0.01707 Eigenvalues --- 0.01733 0.01861 0.02001 0.02109 0.02188 Eigenvalues --- 0.02215 0.02288 0.02343 0.02675 0.02941 Eigenvalues --- 0.03022 0.03214 0.03345 0.03585 0.03696 Eigenvalues --- 0.03760 0.03823 0.04007 0.04250 0.04320 Eigenvalues --- 0.04481 0.04531 0.04571 0.04648 0.04779 Eigenvalues --- 0.04836 0.04905 0.04929 0.04950 0.05006 Eigenvalues --- 0.05104 0.05157 0.05184 0.05220 0.05285 Eigenvalues --- 0.05439 0.05455 0.05561 0.05603 0.05679 Eigenvalues --- 0.05856 0.06003 0.06129 0.06194 0.06376 Eigenvalues --- 0.06483 0.06547 0.06775 0.06835 0.06941 Eigenvalues --- 0.06986 0.07114 0.07181 0.07193 0.07367 Eigenvalues --- 0.07439 0.07567 0.07610 0.07760 0.07816 Eigenvalues --- 0.08075 0.08542 0.08869 0.09320 0.09386 Eigenvalues --- 0.09661 0.10033 0.10091 0.10229 0.10258 Eigenvalues --- 0.10522 0.10697 0.10706 0.10719 0.11281 Eigenvalues --- 0.11589 0.11973 0.12855 0.13266 0.13595 Eigenvalues --- 0.14302 0.15608 0.15718 0.15827 0.15893 Eigenvalues --- 0.15960 0.15965 0.15975 0.15993 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16018 Eigenvalues --- 0.16027 0.16038 0.16046 0.16121 0.16163 Eigenvalues --- 0.16232 0.16602 0.16754 0.17098 0.17484 Eigenvalues --- 0.17729 0.17861 0.18097 0.18403 0.19021 Eigenvalues --- 0.19098 0.19443 0.19610 0.19746 0.20403 Eigenvalues --- 0.20672 0.20823 0.21522 0.22007 0.22224 Eigenvalues --- 0.23072 0.23740 0.23949 0.24573 0.24862 Eigenvalues --- 0.24990 0.24999 0.25015 0.25057 0.25151 Eigenvalues --- 0.25194 0.25459 0.25896 0.26180 0.26327 Eigenvalues --- 0.26685 0.26832 0.27071 0.27144 0.27317 Eigenvalues --- 0.27511 0.27733 0.27941 0.27959 0.28159 Eigenvalues --- 0.28465 0.29129 0.29894 0.30354 0.30420 Eigenvalues --- 0.30456 0.30492 0.30559 0.30587 0.30653 Eigenvalues --- 0.30711 0.30772 0.30791 0.30854 0.30909 Eigenvalues --- 0.30983 0.31033 0.31064 0.31069 0.31099 Eigenvalues --- 0.31292 0.31569 0.31615 0.31677 0.31778 Eigenvalues --- 0.31810 0.31810 0.31898 0.31943 0.31955 Eigenvalues --- 0.31960 0.32264 0.32362 0.32528 0.33495 Eigenvalues --- 0.34023 0.35251 0.37266 0.38312 0.38727 Eigenvalues --- 0.39746 0.40201 0.40648 0.40694 0.40813 Eigenvalues --- 0.40924 0.41322 0.41583 0.41782 0.41850 Eigenvalues --- 0.41979 0.42777 0.42990 0.43094 0.43463 Eigenvalues --- 0.43685 0.43781 0.43958 0.44279 0.44746 Eigenvalues --- 0.45074 0.46090 0.46165 0.47738 0.51936 Eigenvalues --- 0.52321 0.52439 0.53123 0.53359 0.53384 Eigenvalues --- 0.53535 0.53787 0.53800 0.53870 0.54030 Eigenvalues --- 0.54127 0.54263 0.54265 0.55391 0.59707 Eigenvalues --- 0.64398 0.71119 0.88521 0.89060 0.90371 Eigenvalues --- 0.91103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.75185065D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -9.04D-05 SmlDif= 1.00D-05 RMS Error= 0.1568431843D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.79343 0.50046 0.03272 0.48322 -0.80983 Iteration 1 RMS(Cart)= 0.15902725 RMS(Int)= 0.00553377 Iteration 2 RMS(Cart)= 0.00970529 RMS(Int)= 0.00019880 Iteration 3 RMS(Cart)= 0.00018162 RMS(Int)= 0.00010276 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010276 ITry= 1 IFail=0 DXMaxC= 7.55D-01 DCOld= 1.00D+10 DXMaxT= 9.30D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53450 -0.00005 -0.00058 0.00048 -0.00010 2.53440 R2 2.60483 0.00006 0.00087 -0.00049 0.00038 2.60521 R3 2.84783 -0.00006 -0.00043 0.00009 -0.00034 2.84750 R4 2.89889 0.00012 -0.00014 -0.00022 -0.00036 2.89854 R5 2.06126 -0.00007 -0.00015 0.00041 0.00026 2.06152 R6 2.69646 -0.00019 0.00084 0.00155 0.00239 2.69885 R7 2.68081 0.00021 -0.00037 -0.00128 -0.00164 2.67916 R8 2.91276 0.00003 0.00007 -0.00020 -0.00013 2.91263 R9 2.07323 0.00004 0.00015 0.00001 0.00016 2.07339 R10 2.66235 0.00024 -0.00051 -0.00039 -0.00089 2.66146 R11 2.84729 -0.00002 0.00032 -0.00003 0.00028 2.84757 R12 2.07587 0.00007 -0.00032 0.00041 0.00009 2.07597 R13 2.68472 0.00005 -0.00065 -0.00013 -0.00078 2.68394 R14 2.04913 0.00000 -0.00002 0.00003 0.00000 2.04913 R15 2.71949 -0.00012 0.00096 0.00079 0.00175 2.72124 R16 1.83726 -0.00003 -0.00012 -0.00040 -0.00052 1.83674 R17 1.83561 -0.00002 0.00000 -0.00002 -0.00002 1.83559 R18 2.55186 -0.00022 0.00143 -0.00001 0.00142 2.55328 R19 2.28565 0.00009 -0.00058 0.00018 -0.00040 2.28525 R20 2.71587 -0.00008 0.00064 0.00010 0.00074 2.71661 R21 2.06302 0.00004 -0.00022 0.00015 -0.00006 2.06296 R22 2.06591 -0.00001 0.00014 -0.00008 0.00006 2.06596 R23 2.06194 0.00005 -0.00042 0.00019 -0.00023 2.06171 R24 2.88665 -0.00011 0.00033 0.00097 0.00121 2.88786 R25 2.07501 -0.00007 -0.00031 -0.00055 -0.00086 2.07415 R26 2.70031 0.00042 -0.00209 0.00066 -0.00156 2.69875 R27 2.89473 0.00031 -0.00064 0.00017 -0.00046 2.89427 R28 2.91024 -0.00032 -0.00010 0.00062 0.00044 2.91068 R29 2.06684 0.00008 -0.00117 -0.00069 -0.00186 2.06497 R30 2.66489 0.00040 -0.00099 -0.00115 -0.00241 2.66248 R31 2.70586 -0.00004 0.00168 0.00102 0.00270 2.70855 R32 2.92314 -0.00059 -0.00028 -0.00169 -0.00169 2.92145 R33 2.07391 0.00003 0.00000 0.00032 0.00033 2.07424 R34 2.68089 0.00032 -0.00335 0.00026 -0.00308 2.67780 R35 2.97679 0.00097 -0.00062 0.00013 -0.00024 2.97655 R36 2.07437 0.00007 0.00014 0.00012 0.00026 2.07463 R37 2.66864 -0.00028 0.00216 -0.00027 0.00189 2.67053 R38 2.06277 0.00002 -0.00034 -0.00010 -0.00044 2.06233 R39 2.71265 -0.00015 0.00003 0.00017 0.00020 2.71284 R40 1.85221 0.00004 -0.00051 0.00058 0.00006 1.85227 R41 1.83868 -0.00012 0.00032 0.00004 0.00036 1.83904 R42 2.52037 0.00014 -0.00063 0.00154 0.00091 2.52128 R43 2.28933 0.00000 0.00015 -0.00059 -0.00044 2.28889 R44 1.85984 -0.00004 0.00014 -0.00032 -0.00018 1.85966 R45 2.89793 -0.00004 -0.00109 0.00042 -0.00067 2.89725 R46 2.07579 -0.00004 0.00013 -0.00014 -0.00001 2.07578 R47 2.69565 0.00007 -0.00002 0.00083 0.00081 2.69646 R48 2.87493 -0.00008 0.00087 -0.00080 0.00007 2.87500 R49 2.93730 -0.00025 -0.00140 0.00168 0.00027 2.93757 R50 2.06516 0.00000 0.00033 -0.00008 0.00024 2.06540 R51 2.69100 0.00015 0.00106 0.00068 0.00173 2.69273 R52 2.65896 -0.00012 -0.00065 -0.00090 -0.00155 2.65742 R53 2.90843 -0.00001 0.00023 -0.00091 -0.00068 2.90775 R54 2.07530 0.00003 -0.00025 0.00011 -0.00015 2.07515 R55 2.67615 0.00000 -0.00010 -0.00114 -0.00124 2.67491 R56 2.97375 0.00001 0.00074 0.00011 0.00086 2.97461 R57 2.06525 0.00000 -0.00003 -0.00003 -0.00007 2.06518 R58 2.69811 -0.00001 -0.00043 0.00099 0.00056 2.69867 R59 2.05593 -0.00006 0.00015 -0.00024 -0.00009 2.05584 R60 2.70830 -0.00006 0.00014 -0.00074 -0.00060 2.70771 R61 1.84260 0.00016 -0.00056 0.00053 -0.00003 1.84257 R62 1.84575 -0.00019 0.00017 0.00003 0.00020 1.84595 R63 2.52366 0.00022 -0.00014 0.00112 0.00097 2.52463 R64 2.29804 0.00001 -0.00026 -0.00023 -0.00049 2.29755 R65 2.72932 -0.00001 -0.00021 -0.00025 -0.00046 2.72886 R66 2.05867 0.00004 -0.00019 0.00018 -0.00001 2.05866 R67 2.06446 0.00002 -0.00010 0.00012 0.00002 2.06448 R68 2.06365 0.00002 -0.00016 0.00006 -0.00009 2.06356 R69 2.94283 0.00020 -0.00060 0.00142 0.00078 2.94361 R70 2.07213 0.00000 0.00027 -0.00012 0.00015 2.07227 R71 2.66484 0.00003 0.00086 -0.00172 -0.00089 2.66396 R72 2.91126 0.00025 -0.00013 -0.00007 -0.00020 2.91105 R73 2.94217 0.00029 -0.00114 -0.00214 -0.00326 2.93892 R74 2.07046 0.00000 0.00035 0.00027 0.00062 2.07108 R75 2.71797 0.00011 0.00073 0.00421 0.00496 2.72293 R76 2.60441 -0.00034 0.00024 -0.00409 -0.00386 2.60055 R77 2.90575 0.00001 0.00080 0.00024 0.00105 2.90680 R78 2.07272 -0.00009 0.00006 -0.00056 -0.00051 2.07221 R79 2.70723 0.00084 -0.00108 0.00397 0.00289 2.71012 R80 2.90679 -0.00021 0.00024 -0.00055 -0.00031 2.90648 R81 2.07033 -0.00004 -0.00024 -0.00029 -0.00053 2.06980 R82 2.67110 0.00009 -0.00071 0.00163 0.00092 2.67202 R83 2.07054 0.00002 0.00000 0.00009 0.00008 2.07062 R84 1.84573 0.00040 -0.00016 0.00190 0.00174 1.84747 R85 1.83001 -0.00040 -0.00029 -0.00110 -0.00140 1.82861 R86 1.84468 0.00001 0.00046 0.00026 0.00072 1.84540 R87 2.52268 0.00002 0.00052 -0.00107 -0.00056 2.52212 R88 2.30112 0.00009 -0.00046 0.00102 0.00057 2.30169 R89 2.72353 0.00000 -0.00051 0.00039 -0.00011 2.72342 R90 2.06400 0.00002 -0.00004 0.00005 0.00001 2.06401 R91 2.06626 0.00003 -0.00005 -0.00007 -0.00012 2.06614 R92 2.05860 0.00003 -0.00013 0.00001 -0.00012 2.05848 A1 2.16422 0.00002 0.00022 -0.00002 0.00020 2.16443 A2 2.10614 0.00000 0.00141 -0.00123 0.00017 2.10632 A3 2.01253 -0.00002 -0.00167 0.00126 -0.00041 2.01212 A4 1.95046 -0.00004 -0.00084 -0.00067 -0.00151 1.94895 A5 1.97201 -0.00010 -0.00097 -0.00280 -0.00377 1.96825 A6 1.84488 0.00051 0.00161 0.00479 0.00641 1.85129 A7 1.83893 0.00004 0.00087 0.00033 0.00121 1.84014 A8 1.92537 -0.00019 -0.00125 -0.00146 -0.00271 1.92266 A9 1.93395 -0.00025 0.00048 -0.00035 0.00012 1.93407 A10 1.92385 0.00005 0.00082 -0.00030 0.00053 1.92437 A11 1.87669 -0.00009 -0.00139 -0.00209 -0.00349 1.87320 A12 1.92726 0.00016 0.00103 0.00342 0.00445 1.93171 A13 1.89353 0.00000 0.00015 -0.00169 -0.00154 1.89199 A14 1.98447 -0.00008 -0.00063 0.00198 0.00137 1.98584 A15 1.85340 -0.00005 -0.00015 -0.00172 -0.00187 1.85154 A16 1.91806 -0.00001 0.00014 -0.00129 -0.00116 1.91690 A17 1.88946 -0.00002 -0.00026 0.00069 0.00044 1.88990 A18 1.96539 -0.00003 0.00046 -0.00037 0.00008 1.96547 A19 1.91384 0.00009 -0.00068 0.00181 0.00113 1.91497 A20 1.95651 -0.00001 -0.00011 -0.00012 -0.00023 1.95628 A21 1.81662 -0.00002 0.00041 -0.00053 -0.00011 1.81651 A22 2.14579 -0.00003 -0.00020 0.00027 0.00007 2.14586 A23 2.06758 0.00000 0.00123 -0.00105 0.00017 2.06775 A24 2.06975 0.00003 -0.00105 0.00083 -0.00023 2.06953 A25 2.03327 0.00005 -0.00004 -0.00127 -0.00131 2.03196 A26 2.04947 -0.00119 -0.00122 -0.00698 -0.00820 2.04128 A27 1.86610 0.00030 0.00050 0.00351 0.00401 1.87012 A28 1.88068 -0.00014 0.00016 -0.00012 0.00003 1.88072 A29 2.09545 -0.00014 -0.00057 -0.00046 -0.00104 2.09441 A30 2.10414 0.00009 0.00103 -0.00019 0.00083 2.10497 A31 2.08349 0.00006 -0.00034 0.00048 0.00013 2.08361 A32 2.16230 -0.00007 -0.00265 -0.00047 -0.00312 2.15918 A33 1.83294 0.00005 -0.00040 0.00043 0.00003 1.83297 A34 1.95012 0.00000 -0.00042 0.00002 -0.00041 1.94971 A35 1.93649 -0.00005 -0.00004 0.00001 -0.00003 1.93646 A36 1.90916 0.00003 -0.00071 0.00034 -0.00037 1.90879 A37 1.92108 -0.00001 0.00047 -0.00014 0.00033 1.92140 A38 1.91262 -0.00003 0.00104 -0.00061 0.00043 1.91305 A39 1.88626 0.00001 -0.00470 -0.00206 -0.00671 1.87955 A40 1.90987 -0.00001 0.00418 0.00891 0.01326 1.92313 A41 1.98907 -0.00017 -0.00151 -0.00597 -0.00761 1.98147 A42 1.93419 -0.00018 0.00125 -0.00292 -0.00168 1.93251 A43 1.87421 0.00012 -0.00084 0.00190 0.00114 1.87535 A44 1.87046 0.00022 0.00158 -0.00009 0.00135 1.87181 A45 1.89835 0.00016 0.00131 -0.00427 -0.00299 1.89536 A46 1.96925 0.00013 -0.00032 0.00369 0.00343 1.97268 A47 1.98594 -0.00113 -0.00081 -0.00062 -0.00142 1.98452 A48 1.87905 -0.00016 0.00046 -0.00494 -0.00433 1.87472 A49 1.80820 0.00036 -0.00075 0.00032 -0.00042 1.80777 A50 1.91312 0.00070 0.00015 0.00500 0.00497 1.91809 A51 1.92740 0.00000 -0.00626 -0.00127 -0.00693 1.92047 A52 1.87672 0.00004 -0.00055 -0.00076 -0.00131 1.87541 A53 1.96429 -0.00013 0.00172 0.00265 0.00414 1.96843 A54 1.85782 -0.00006 0.00026 0.00110 0.00112 1.85893 A55 1.89770 0.00029 0.00351 -0.00308 0.00031 1.89800 A56 1.93710 -0.00014 0.00094 0.00133 0.00241 1.93951 A57 1.96391 0.00021 -0.00339 0.00299 0.00081 1.96472 A58 1.85117 -0.00007 0.00774 0.00196 0.00927 1.86044 A59 1.87736 -0.00053 -0.00758 -0.00388 -0.01176 1.86559 A60 1.88887 -0.00009 0.00271 -0.00012 0.00233 1.89120 A61 1.95617 0.00037 -0.00006 -0.00389 -0.00409 1.95209 A62 1.92363 0.00008 0.00071 0.00338 0.00424 1.92788 A63 1.90251 0.00008 0.00310 -0.00012 0.00270 1.90520 A64 1.89139 0.00038 0.00087 -0.00103 -0.00034 1.89104 A65 1.91288 -0.00040 0.00057 0.00061 0.00130 1.91418 A66 1.90565 -0.00025 -0.00040 0.00925 0.00973 1.91539 A67 1.92068 0.00013 -0.00442 -0.00454 -0.00912 1.91157 A68 1.93027 0.00006 0.00023 -0.00404 -0.00403 1.92624 A69 2.04925 -0.00006 0.00041 0.00388 0.00423 2.05348 A70 2.08091 -0.00040 -0.00031 0.00332 0.00301 2.08392 A71 1.86775 -0.00010 -0.00168 0.00206 0.00037 1.86813 A72 1.86782 0.00007 -0.00185 -0.00122 -0.00307 1.86475 A73 2.02819 0.00028 -0.00002 0.00027 0.00024 2.02843 A74 2.11188 0.00002 -0.00104 0.00052 -0.00052 2.11136 A75 2.14257 -0.00031 0.00089 -0.00029 0.00059 2.14316 A76 1.94929 0.00017 -0.00344 -0.00168 -0.00511 1.94418 A77 1.89634 -0.00006 0.00142 -0.00150 -0.00008 1.89627 A78 1.88354 -0.00001 0.00043 0.00028 0.00067 1.88421 A79 1.95195 -0.00011 0.00270 -0.00088 0.00185 1.95380 A80 1.92208 0.00000 -0.00110 -0.00009 -0.00118 1.92089 A81 1.86203 0.00004 -0.00050 0.00023 -0.00029 1.86174 A82 1.94756 0.00013 -0.00288 0.00185 -0.00102 1.94655 A83 1.93786 0.00003 -0.00101 0.00026 -0.00072 1.93714 A84 1.96735 0.00011 0.00001 -0.00051 -0.00058 1.96678 A85 1.88506 -0.00041 0.00010 -0.00020 -0.00008 1.88498 A86 1.82801 -0.00002 0.00014 -0.00003 0.00012 1.82813 A87 1.93080 0.00018 0.00026 0.00165 0.00190 1.93270 A88 1.91500 0.00015 0.00052 -0.00112 -0.00058 1.91442 A89 1.96644 0.00005 0.00120 -0.00187 -0.00071 1.96573 A90 1.87765 0.00004 -0.00105 -0.00076 -0.00179 1.87586 A91 1.95221 -0.00012 -0.00121 0.00084 -0.00037 1.95184 A92 1.87368 -0.00002 0.00134 0.00007 0.00142 1.87510 A93 1.86047 0.00008 0.00024 0.00137 0.00162 1.86209 A94 1.93251 -0.00002 -0.00042 0.00035 -0.00007 1.93244 A95 1.97641 -0.00006 -0.00054 -0.00025 -0.00084 1.97557 A96 1.85135 -0.00002 -0.00026 0.00117 0.00092 1.85226 A97 1.92701 0.00019 0.00014 -0.00226 -0.00211 1.92490 A98 1.90534 0.00002 0.00164 -0.00064 0.00101 1.90636 A99 1.92939 -0.00005 -0.00029 0.00181 0.00153 1.93092 A100 1.86959 -0.00009 -0.00066 0.00017 -0.00049 1.86910 A101 1.85949 0.00012 0.00002 -0.00027 -0.00025 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-0.00008 -0.00903 0.00664 -0.00241 -0.48457 D209 1.21156 -0.00002 0.00562 0.00089 0.00650 1.21806 D210 -0.91035 0.00009 0.00797 0.01053 0.01852 -0.89183 D211 -2.95470 0.00012 0.00873 0.00242 0.01115 -2.94355 D212 0.71343 -0.00012 0.00259 -0.07388 -0.07126 0.64217 D213 2.84356 -0.00015 0.00355 -0.07454 -0.07098 2.77257 D214 -1.37981 -0.00021 0.00289 -0.07429 -0.07143 -1.45124 D215 -0.57836 0.00001 0.00329 -0.00003 0.00322 -0.57514 D216 1.46190 0.00007 0.00078 0.00165 0.00243 1.46432 D217 -2.79749 0.00013 -0.00010 -0.00019 -0.00031 -2.79780 D218 1.52438 -0.00005 0.00309 0.00309 0.00617 1.53055 D219 -2.71854 0.00002 0.00058 0.00478 0.00538 -2.71317 D220 -0.69475 0.00007 -0.00030 0.00293 0.00264 -0.69211 D221 -2.67005 -0.00009 0.00687 0.00537 0.01219 -2.65786 D222 -0.62979 -0.00002 0.00436 0.00706 0.01140 -0.61839 D223 1.39401 0.00004 0.00348 0.00521 0.00866 1.40267 D224 1.75635 0.00007 0.07280 0.18261 0.25536 2.01171 D225 -2.41114 0.00010 0.07105 0.18391 0.25503 -2.15611 D226 -0.33399 0.00006 0.07472 0.18868 0.26339 -0.07060 D227 -1.08616 0.00004 0.00376 -0.00830 -0.00452 -1.09068 D228 1.00439 0.00000 0.00530 -0.00996 -0.00466 0.99974 D229 3.10057 0.00003 0.00380 -0.00869 -0.00488 3.09568 D230 -3.11829 0.00007 0.00588 -0.00890 -0.00302 -3.12131 D231 -1.02774 0.00003 0.00742 -0.01056 -0.00315 -1.03090 D232 1.06843 0.00006 0.00592 -0.00929 -0.00338 1.06505 D233 1.13705 0.00009 0.00505 -0.00970 -0.00466 1.13239 D234 -3.05558 0.00005 0.00658 -0.01137 -0.00480 -3.06038 D235 -0.95941 0.00008 0.00508 -0.01010 -0.00502 -0.96443 D236 0.99157 0.00003 0.01916 0.01987 0.03905 1.03062 D237 -1.21753 0.00007 0.01784 0.01799 0.03581 -1.18172 D238 3.02259 0.00004 0.01786 0.01708 0.03493 3.05752 D239 3.11604 -0.00001 -0.01250 0.01606 0.00356 3.11960 D240 -0.00217 0.00002 0.00527 -0.01156 -0.00628 -0.00845 D241 -0.97774 0.00000 0.00309 -0.00910 -0.00601 -0.98375 D242 1.13178 0.00000 0.00272 -0.00869 -0.00597 1.12580 D243 -3.06930 0.00000 0.00283 -0.00860 -0.00577 -3.07507 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.755451 0.001800 NO RMS Displacement 0.157675 0.001200 NO Predicted change in Energy=-3.002471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:23:59 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.359015 -0.373014 -0.338246 2 6 0 5.579298 0.180620 1.151272 3 6 0 6.040427 1.642083 1.086890 4 6 0 6.523704 1.987053 -0.335444 5 6 0 7.348679 0.851840 -0.884414 6 1 0 6.887751 1.748028 1.775837 7 1 0 5.641275 2.144887 -0.970446 8 1 0 7.954075 1.029774 -1.766262 9 1 0 5.307501 -0.111611 2.166560 10 8 0 6.596683 -0.738209 0.750825 11 8 0 4.451426 0.086964 0.297365 12 8 0 5.035223 2.502473 1.569421 13 1 0 4.224228 2.302958 1.072238 14 8 0 7.215793 3.226027 -0.391576 15 1 0 8.038726 3.128896 0.115251 16 6 0 8.208453 -1.469954 -0.926222 17 8 0 8.608587 -2.502846 -0.152528 18 8 0 8.520118 -1.448166 -2.094469 19 6 0 8.680303 -2.444195 1.282051 20 1 0 9.462520 -3.154889 1.555536 21 1 0 8.958136 -1.446639 1.632634 22 1 0 7.731519 -2.739529 1.732482 23 6 0 2.276802 -0.686260 1.023101 24 6 0 1.251586 -0.413741 -1.160273 25 6 0 1.926450 -1.776418 -1.405388 26 6 0 3.416979 -1.709708 -1.000566 27 6 0 3.627423 -1.086458 0.430619 28 1 0 1.720863 -1.607800 1.238522 29 1 0 1.905004 -1.964681 -2.486552 30 1 0 3.784166 -2.744208 -0.984602 31 1 0 4.116226 -1.805733 1.089961 32 1 0 1.604452 0.291037 -1.917141 33 8 0 1.557806 0.133921 0.101220 34 8 0 -0.168621 -0.431156 -1.352803 35 8 0 1.307237 -2.831851 -0.690813 36 1 0 0.495088 -3.074259 -1.183159 37 8 0 4.081306 -0.965141 -2.001257 38 1 0 4.670971 -0.340809 -1.543460 39 6 0 2.392209 0.097528 2.333865 40 8 0 1.555213 1.126014 2.481357 41 8 0 3.187790 -0.228399 3.187036 42 6 0 -2.125636 0.241665 -0.177613 43 6 0 -3.839388 -0.999408 -1.237768 44 6 0 -3.210756 -2.204015 -0.482653 45 6 0 -1.674491 -2.219801 -0.568044 46 6 0 -1.022424 -0.819324 -0.265963 47 1 0 -2.715583 0.060123 0.731020 48 1 0 -3.576425 -3.121429 -0.962773 49 1 0 -1.336385 -2.942743 0.178517 50 1 0 -0.464401 -0.842672 0.667630 51 1 0 -4.067336 -1.262584 -2.273793 52 8 0 -2.953561 0.112684 -1.332586 53 8 0 -5.006709 -0.618209 -0.552518 54 8 0 -3.541312 -2.193070 0.893668 55 1 0 -4.512631 -2.265931 0.937797 56 8 0 -1.254395 -2.705925 -1.843426 57 1 0 -0.988112 -1.915429 -2.351773 58 6 0 -1.554821 1.646474 -0.053919 59 8 0 -2.142168 2.532070 -0.863601 60 8 0 -0.682961 1.930737 0.744362 61 6 0 -1.639482 3.882957 -0.775869 62 1 0 -2.201967 4.446950 -1.519042 63 1 0 -1.802708 4.284126 0.227086 64 1 0 -0.571468 3.902693 -1.002574 65 6 0 -7.426221 -0.534057 -0.404566 66 6 0 -6.969969 1.637836 0.463132 67 6 0 -6.172370 2.125305 -0.779800 68 6 0 -6.171426 1.071218 -1.900068 69 6 0 -6.183523 -0.355915 -1.326719 70 1 0 -8.217584 -1.003823 -1.000885 71 1 0 -5.139311 2.338076 -0.479834 72 1 0 -7.103636 1.207898 -2.458603 73 1 0 -6.229980 -1.075516 -2.151724 74 1 0 -6.307033 1.147295 1.184956 75 8 0 -7.967891 0.691915 0.032304 76 8 0 -7.595886 2.684631 1.100508 77 1 0 -7.887063 3.281168 0.382775 78 8 0 -6.796054 3.313470 -1.285784 79 1 0 -6.176263 4.049820 -1.185738 80 8 0 -5.125929 1.271037 -2.830837 81 1 0 -4.276598 1.232801 -2.350408 82 6 0 -7.126919 -1.524183 0.736966 83 8 0 -7.549808 -1.081294 1.922843 84 8 0 -6.577562 -2.597230 0.562880 85 1 0 0.975125 1.232564 1.693587 86 6 0 -7.330781 -1.966391 3.038907 87 1 0 -7.792005 -2.938162 2.849442 88 1 0 -6.259975 -2.103372 3.212215 89 1 0 -7.795887 -1.473418 3.891685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1341550 0.0225914 0.0216222 Leave Link 202 at Thu Mar 27 12:23:59 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7778.7049806520 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:23:59 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:24:02 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:24:02 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.004455 0.013451 0.000874 Rot= 0.999999 0.001190 -0.000251 -0.000543 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86287513404 Leave Link 401 at Thu Mar 27 12:24:07 2014, MaxMem= 1048576000 cpu: 43.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.89715678498 DIIS: error= 4.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89715678498 IErMin= 1 ErrMin= 4.19D-03 ErrMax= 4.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-02 BMatP= 3.53D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.350 Goal= None Shift= 0.000 GapD= 1.350 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.83D-04 MaxDP=4.21D-02 OVMax= 3.60D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.82D-04 CP: 9.99D-01 E= -2856.96205734498 Delta-E= -0.064900560003 Rises=F Damp=F DIIS: error= 5.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96205734498 IErMin= 2 ErrMin= 5.29D-04 ErrMax= 5.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-04 BMatP= 3.53D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.29D-03 Coeff-Com: -0.541D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.538D-01 0.105D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.94D-05 MaxDP=5.39D-03 DE=-6.49D-02 OVMax= 7.84D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.33D-05 CP: 9.99D-01 1.08D+00 E= -2856.96207687595 Delta-E= -0.000019530962 Rises=F Damp=F DIIS: error= 6.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96207687595 IErMin= 2 ErrMin= 5.29D-04 ErrMax= 6.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 7.28D-04 IDIUse=3 WtCom= 2.87D-01 WtEn= 7.13D-01 Coeff-Com: -0.481D-01 0.640D+00 0.408D+00 Coeff-En: 0.000D+00 0.493D+00 0.507D+00 Coeff: -0.138D-01 0.535D+00 0.479D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=4.18D-03 DE=-1.95D-05 OVMax= 5.50D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.52D-05 CP: 9.99D-01 1.09D+00 3.82D-01 E= -2856.96290920005 Delta-E= -0.000832324104 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96290920005 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 7.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: -0.191D-01 0.213D+00 0.309D+00 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.160D+00 0.840D+00 Coeff: -0.190D-01 0.212D+00 0.309D+00 0.498D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.60D-03 DE=-8.32D-04 OVMax= 2.54D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.44D-06 CP: 9.99D-01 1.10D+00 5.32D-01 6.47D-01 E= -2856.96306482593 Delta-E= -0.000155625885 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96306482593 IErMin= 5 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.517D-02 0.429D-01 0.142D+00 0.329D+00 0.491D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.517D-02 0.428D-01 0.141D+00 0.329D+00 0.492D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=5.18D-04 DE=-1.56D-04 OVMax= 6.00D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96294258584 Delta-E= 0.000122240092 Rises=F Damp=F DIIS: error= 7.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96294258584 IErMin= 1 ErrMin= 7.58D-05 ErrMax= 7.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-06 BMatP= 7.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=5.18D-04 DE= 1.22D-04 OVMax= 3.43D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96294685579 Delta-E= -0.000004269948 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96294685579 IErMin= 2 ErrMin= 5.19D-05 ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 7.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D+00 0.656D+00 Coeff: 0.344D+00 0.656D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=4.36D-04 DE=-4.27D-06 OVMax= 4.77D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.00D+00 9.93D-01 E= -2856.96294657892 Delta-E= 0.000000276868 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96294685579 IErMin= 2 ErrMin= 5.19D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-02 0.513D+00 0.480D+00 Coeff: 0.738D-02 0.513D+00 0.480D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.51D-04 DE= 2.77D-07 OVMax= 2.83D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.87D-07 CP: 1.00D+00 1.01D+00 4.97D-01 E= -2856.96294914392 Delta-E= -0.000002564995 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96294914392 IErMin= 4 ErrMin= 6.61D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-08 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-02 0.301D+00 0.299D+00 0.405D+00 Coeff: -0.463D-02 0.301D+00 0.299D+00 0.405D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=2.64D-05 DE=-2.56D-06 OVMax= 3.27D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.01D+00 5.02D-01 4.93D-01 E= -2856.96294921728 Delta-E= -0.000000073358 Rises=F Damp=F DIIS: error= 8.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96294921728 IErMin= 5 ErrMin= 8.87D-07 ErrMax= 8.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 9.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.129D+00 0.129D+00 0.209D+00 0.536D+00 Coeff: -0.274D-02 0.129D+00 0.129D+00 0.209D+00 0.536D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.93D-08 MaxDP=5.20D-06 DE=-7.34D-08 OVMax= 4.42D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.55D-08 CP: 1.00D+00 1.01D+00 5.02D-01 5.02D-01 7.42D-01 E= -2856.96294921867 Delta-E= -0.000000001395 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96294921867 IErMin= 6 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-03 0.302D-01 0.309D-01 0.577D-01 0.252D+00 0.630D+00 Coeff: -0.815D-03 0.302D-01 0.309D-01 0.577D-01 0.252D+00 0.630D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=2.05D-06 DE=-1.40D-09 OVMax= 2.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.01D+00 5.03D-01 5.06D-01 7.90D-01 CP: 8.58D-01 E= -2856.96294921879 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96294921879 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03-0.779D-04 0.270D-03 0.516D-02 0.774D-01 0.385D+00 Coeff-Com: 0.532D+00 Coeff: -0.105D-03-0.779D-04 0.270D-03 0.516D-02 0.774D-01 0.385D+00 Coeff: 0.532D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.37D-09 MaxDP=1.21D-06 DE=-1.18D-10 OVMax= 1.47D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.86D-09 CP: 1.00D+00 1.01D+00 5.03D-01 5.08D-01 8.03D-01 CP: 8.98D-01 6.85D-01 E= -2856.96294921861 Delta-E= 0.000000000182 Rises=F Damp=F DIIS: error= 8.66D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96294921879 IErMin= 8 ErrMin= 8.66D-08 ErrMax= 8.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-12 BMatP= 4.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-04-0.515D-02-0.504D-02-0.630D-02 0.846D-02 0.148D+00 Coeff-Com: 0.350D+00 0.510D+00 Coeff: 0.663D-04-0.515D-02-0.504D-02-0.630D-02 0.846D-02 0.148D+00 Coeff: 0.350D+00 0.510D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=4.32D-07 DE= 1.82D-10 OVMax= 5.19D-07 SCF Done: E(RB3LYP) = -2856.96294922 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0086 KE= 2.832498993663D+03 PE=-2.224890800980D+04 EE= 8.780741086271D+03 Leave Link 502 at Thu Mar 27 12:27:27 2014, MaxMem= 1048576000 cpu: 1588.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:27:27 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:27:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:28:22 2014, MaxMem= 1048576000 cpu: 435.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.58046897D+00 2.67331652D-01 4.57835916D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058657 0.000074329 0.000150397 2 6 0.000730192 -0.000094341 0.000791966 3 6 -0.000148777 -0.000074613 0.000030066 4 6 -0.000050756 -0.000278599 0.000078170 5 6 0.000019867 0.000071734 -0.000110641 6 1 0.000063050 -0.000005027 0.000044915 7 1 0.000021870 0.000116856 -0.000056075 8 1 0.000003067 -0.000044276 -0.000000718 9 1 -0.000048410 0.000075926 -0.000280571 10 8 -0.000247012 0.000196696 -0.000264281 11 8 0.000305250 -0.000603830 0.000978098 12 8 0.000108165 0.000300269 -0.000186845 13 1 0.000043070 0.000081326 0.000091554 14 8 0.000186949 0.000313235 -0.000022081 15 1 -0.000061324 -0.000080899 0.000033818 16 6 -0.000540003 -0.000674344 0.000286339 17 8 0.000021591 0.000617484 0.000206151 18 8 0.000332715 0.000110329 -0.000217951 19 6 0.000223221 -0.000005735 -0.000432874 20 1 0.000023006 -0.000065156 0.000063871 21 1 -0.000070874 -0.000024694 0.000031571 22 1 -0.000108163 -0.000011592 0.000022770 23 6 -0.000694752 -0.001489141 0.000219161 24 6 -0.000304731 0.000053753 -0.000619379 25 6 0.001775677 0.000376942 0.001553474 26 6 -0.000550843 0.000032980 -0.001804157 27 6 -0.000892511 0.001479752 0.000263332 28 1 -0.000249611 -0.000363105 -0.000169573 29 1 -0.000156374 -0.000217332 -0.000035613 30 1 0.000020102 -0.000118267 -0.000230856 31 1 0.000299675 0.000362496 0.000158592 32 1 -0.000018621 0.000336898 -0.000084684 33 8 0.000887784 0.000772098 -0.000352506 34 8 -0.000148674 -0.000244225 0.000093249 35 8 -0.000254980 -0.000651571 0.000190168 36 1 -0.000200801 -0.000147475 0.000112989 37 8 -0.001362176 -0.000144312 -0.000362507 38 1 0.000223789 -0.000476654 -0.000256298 39 6 0.001611871 0.001116118 -0.000747572 40 8 -0.000286503 -0.000723340 0.000282395 41 8 -0.000961984 -0.000481882 0.000860515 42 6 -0.000730122 0.000146726 0.000241479 43 6 0.000415942 0.000193954 0.000207189 44 6 -0.000231085 0.000179540 0.000035147 45 6 -0.000395051 -0.000236900 0.000246021 46 6 0.000846261 0.000013538 -0.001049430 47 1 0.000066218 -0.000093273 0.000099481 48 1 0.000170743 -0.000179098 0.000007712 49 1 0.000087148 0.000106467 0.000040431 50 1 -0.000209810 -0.000051737 0.000221875 51 1 -0.000097324 0.000136979 -0.000008895 52 8 -0.000100588 -0.000119836 -0.000253305 53 8 0.000202862 0.000477581 -0.000397272 54 8 0.000605085 -0.000021833 0.000094174 55 1 -0.000499247 -0.000026534 0.000139347 56 8 0.000457784 0.000592722 -0.000077219 57 1 0.000023296 -0.000230540 0.000078621 58 6 0.000578807 -0.000482199 -0.000553881 59 8 -0.000196544 0.000318944 0.000017868 60 8 -0.000419652 0.000131704 0.000236241 61 6 0.000050190 -0.000093120 0.000089871 62 1 -0.000015733 0.000065825 -0.000062136 63 1 0.000016881 0.000029631 0.000054114 64 1 0.000033762 0.000012932 -0.000015212 65 6 -0.000547634 -0.000193962 -0.000183569 66 6 -0.000787659 0.000153812 0.000097334 67 6 0.000175391 -0.000124245 -0.000203582 68 6 0.000103061 -0.000375618 0.000342046 69 6 0.000335475 0.000102276 -0.000160525 70 1 -0.000131509 0.000082177 0.000014992 71 1 -0.000270598 -0.000177994 0.000209049 72 1 0.000061012 0.000156877 0.000004516 73 1 0.000011859 -0.000063837 -0.000004862 74 1 -0.000184348 0.000065865 0.000137113 75 8 0.000135664 0.000062307 0.000023457 76 8 0.000248907 -0.000803106 0.000588655 77 1 0.000729046 0.000029916 -0.000228414 78 8 0.000581924 0.001201167 -0.000144340 79 1 -0.000874424 -0.000224980 -0.000549461 80 8 0.000252539 -0.000264493 -0.000224756 81 1 -0.000136316 0.000077755 0.000186640 82 6 0.001175698 0.000764265 0.000419968 83 8 -0.000281494 -0.000318963 -0.000186647 84 8 -0.000848851 -0.000800514 0.000153004 85 1 -0.000003784 0.000347009 -0.000039097 86 6 -0.000001844 -0.000023941 0.000020162 87 1 -0.000016672 -0.000047371 0.000011747 88 1 0.000055203 0.000029656 -0.000026641 89 1 -0.000042157 0.000005655 0.000042612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804157 RMS 0.000431381 Leave Link 716 at Thu Mar 27 12:28:22 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001866561 RMS 0.000330756 Search for a local minimum. Step number 30 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33076D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 27 28 29 30 DE= -2.98D-04 DEPred=-3.00D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 1.5639D-01 2.1268D+00 Trust test= 9.94D-01 RLast= 7.09D-01 DXMaxT set to 1.56D-01 ITU= 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 ITU= 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00004 0.00246 0.00296 0.00391 0.00422 Eigenvalues --- 0.00486 0.00521 0.00558 0.00588 0.00709 Eigenvalues --- 0.00746 0.00820 0.00978 0.01032 0.01152 Eigenvalues --- 0.01201 0.01272 0.01280 0.01363 0.01407 Eigenvalues --- 0.01457 0.01466 0.01492 0.01509 0.01540 Eigenvalues --- 0.01544 0.01572 0.01599 0.01634 0.01719 Eigenvalues --- 0.01822 0.01952 0.02005 0.02188 0.02206 Eigenvalues --- 0.02239 0.02332 0.02518 0.02845 0.02947 Eigenvalues --- 0.03027 0.03288 0.03358 0.03668 0.03693 Eigenvalues --- 0.03793 0.04003 0.04108 0.04267 0.04334 Eigenvalues --- 0.04484 0.04529 0.04628 0.04694 0.04783 Eigenvalues --- 0.04834 0.04899 0.04923 0.04979 0.05016 Eigenvalues --- 0.05149 0.05157 0.05184 0.05272 0.05305 Eigenvalues --- 0.05417 0.05457 0.05574 0.05636 0.05828 Eigenvalues --- 0.05919 0.05991 0.06145 0.06301 0.06476 Eigenvalues --- 0.06495 0.06543 0.06777 0.06829 0.06898 Eigenvalues --- 0.07063 0.07165 0.07180 0.07273 0.07411 Eigenvalues --- 0.07545 0.07578 0.07620 0.07794 0.07992 Eigenvalues --- 0.08147 0.08826 0.09237 0.09334 0.09535 Eigenvalues --- 0.09872 0.10080 0.10226 0.10256 0.10456 Eigenvalues --- 0.10473 0.10697 0.10704 0.10715 0.11302 Eigenvalues --- 0.11661 0.12049 0.12930 0.13312 0.13860 Eigenvalues --- 0.14304 0.15624 0.15712 0.15786 0.15879 Eigenvalues --- 0.15906 0.15961 0.15973 0.15993 0.15999 Eigenvalues --- 0.16000 0.16002 0.16002 0.16014 0.16017 Eigenvalues --- 0.16028 0.16036 0.16062 0.16153 0.16160 Eigenvalues --- 0.16360 0.16590 0.16837 0.16972 0.17438 Eigenvalues --- 0.17687 0.17808 0.18100 0.18521 0.19089 Eigenvalues --- 0.19254 0.19488 0.19657 0.19748 0.20429 Eigenvalues --- 0.20657 0.20935 0.21684 0.22040 0.22535 Eigenvalues --- 0.23206 0.23738 0.23961 0.24536 0.24826 Eigenvalues --- 0.24989 0.24991 0.25016 0.25071 0.25138 Eigenvalues --- 0.25245 0.25416 0.25818 0.26174 0.26434 Eigenvalues --- 0.26648 0.26807 0.27073 0.27325 0.27475 Eigenvalues --- 0.27617 0.27910 0.27934 0.28111 0.28208 Eigenvalues --- 0.28779 0.29305 0.30314 0.30378 0.30414 Eigenvalues --- 0.30491 0.30512 0.30559 0.30645 0.30702 Eigenvalues --- 0.30737 0.30789 0.30831 0.30885 0.30975 Eigenvalues --- 0.31008 0.31031 0.31066 0.31075 0.31133 Eigenvalues --- 0.31459 0.31595 0.31660 0.31775 0.31780 Eigenvalues --- 0.31809 0.31892 0.31942 0.31951 0.31957 Eigenvalues --- 0.32142 0.32311 0.32439 0.33474 0.33926 Eigenvalues --- 0.34261 0.36243 0.37507 0.38552 0.38679 Eigenvalues --- 0.39408 0.40236 0.40586 0.40694 0.40832 Eigenvalues --- 0.41223 0.41447 0.41588 0.41782 0.41963 Eigenvalues --- 0.42022 0.42669 0.42844 0.43085 0.43388 Eigenvalues --- 0.43689 0.43899 0.44248 0.44358 0.44755 Eigenvalues --- 0.45456 0.46050 0.46780 0.47981 0.51870 Eigenvalues --- 0.52407 0.52566 0.53304 0.53368 0.53495 Eigenvalues --- 0.53662 0.53721 0.53810 0.53907 0.54038 Eigenvalues --- 0.54153 0.54263 0.55183 0.59291 0.62877 Eigenvalues --- 0.64197 0.75528 0.88494 0.89476 0.90633 Eigenvalues --- 0.91061 Eigenvalue 1 is 4.43D-05 Eigenvector: D226 D224 D225 D106 D108 1 -0.38332 -0.37152 -0.37073 0.17343 0.17293 D107 D103 D105 D110 D104 1 0.16293 0.16172 0.16122 -0.15503 0.15122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.09191081D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -3.08D-05 SmlDif= 1.00D-05 RMS Error= 0.2378831125D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.62687 -0.58201 0.40400 -1.79749 0.34863 Maximum step size ( 0.156) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.27069170 RMS(Int)= 0.02553858 Iteration 2 RMS(Cart)= 0.02792901 RMS(Int)= 0.00890136 Iteration 3 RMS(Cart)= 0.00866919 RMS(Int)= 0.00070535 Iteration 4 RMS(Cart)= 0.00050742 RMS(Int)= 0.00050229 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00050228 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050228 ITry= 1 IFail=0 DXMaxC= 1.13D+00 DCOld= 1.00D+10 DXMaxT= 1.56D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53440 -0.00004 -0.00005 -0.00039 -0.00044 2.53396 R2 2.60521 -0.00007 0.00031 0.00098 0.00129 2.60650 R3 2.84750 0.00000 -0.00018 -0.00050 -0.00068 2.84682 R4 2.89854 0.00049 0.00004 0.00007 0.00010 2.89864 R5 2.06152 -0.00027 -0.00007 -0.00065 -0.00072 2.06080 R6 2.69885 -0.00023 0.00000 0.00241 0.00241 2.70126 R7 2.67916 0.00062 -0.00011 -0.00167 -0.00178 2.67738 R8 2.91263 0.00009 -0.00010 -0.00018 -0.00028 2.91235 R9 2.07339 0.00008 -0.00004 -0.00015 -0.00019 2.07321 R10 2.66146 0.00009 -0.00032 -0.00103 -0.00135 2.66011 R11 2.84757 -0.00005 0.00003 0.00060 0.00064 2.84821 R12 2.07597 0.00003 -0.00021 -0.00062 -0.00083 2.07513 R13 2.68394 0.00026 0.00002 -0.00073 -0.00071 2.68323 R14 2.04913 0.00000 -0.00012 -0.00031 -0.00043 2.04870 R15 2.72124 0.00037 0.00035 0.00196 0.00231 2.72355 R16 1.83674 -0.00010 -0.00010 -0.00057 -0.00066 1.83608 R17 1.83559 -0.00003 0.00001 0.00002 0.00003 1.83562 R18 2.55328 -0.00043 0.00016 0.00169 0.00185 2.55514 R19 2.28525 0.00030 -0.00034 -0.00106 -0.00140 2.28385 R20 2.71661 -0.00032 0.00006 0.00095 0.00101 2.71762 R21 2.06296 0.00008 -0.00005 -0.00046 -0.00051 2.06245 R22 2.06596 -0.00003 -0.00019 -0.00032 -0.00051 2.06546 R23 2.06171 0.00011 -0.00014 -0.00077 -0.00091 2.06080 R24 2.88786 -0.00003 0.00049 0.00328 0.00334 2.89121 R25 2.07415 0.00040 -0.00051 -0.00131 -0.00182 2.07233 R26 2.69875 0.00060 -0.00073 -0.00291 -0.00303 2.69572 R27 2.89427 0.00046 -0.00084 -0.00091 -0.00174 2.89253 R28 2.91068 -0.00007 0.00096 0.00203 0.00322 2.91390 R29 2.06497 0.00027 -0.00089 -0.00329 -0.00419 2.06079 R30 2.66248 0.00017 -0.00220 -0.00508 -0.00641 2.65607 R31 2.70855 -0.00023 0.00136 0.00415 0.00551 2.71406 R32 2.92145 -0.00181 -0.00130 -0.00416 -0.00565 2.91580 R33 2.07424 0.00008 -0.00006 -0.00026 -0.00032 2.07392 R34 2.67780 0.00095 -0.00087 -0.00423 -0.00509 2.67271 R35 2.97655 0.00187 0.00171 -0.00029 0.00048 2.97703 R36 2.07463 0.00012 -0.00023 -0.00012 -0.00035 2.07428 R37 2.67053 -0.00042 0.00129 0.00434 0.00563 2.67616 R38 2.06233 -0.00001 -0.00033 -0.00098 -0.00131 2.06102 R39 2.71284 -0.00047 -0.00110 -0.00151 -0.00261 2.71024 R40 1.85227 0.00015 -0.00029 -0.00050 -0.00079 1.85148 R41 1.83904 -0.00029 0.00022 0.00059 0.00080 1.83984 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-2.57817 0.00004 -0.01326 -0.01929 -0.03250 -2.61067 D205 1.60938 -0.00023 -0.01063 -0.00430 -0.01495 1.59442 D206 -2.56255 -0.00042 -0.01350 -0.02053 -0.03403 -2.59658 D207 1.61107 -0.00027 -0.01509 -0.02510 -0.04015 1.57092 D208 -0.48457 -0.00054 -0.01247 -0.01011 -0.02261 -0.50718 D209 1.21806 0.00030 0.00748 0.01302 0.02046 1.23852 D210 -0.89183 -0.00004 0.01094 0.02991 0.04078 -0.85105 D211 -2.94355 0.00027 0.00792 0.01771 0.02560 -2.91795 D212 0.64217 -0.00044 -0.04264 -0.10305 -0.14572 0.49645 D213 2.77257 -0.00029 -0.04150 -0.10269 -0.14419 2.62838 D214 -1.45124 -0.00041 -0.04123 -0.10161 -0.14279 -1.59403 D215 -0.57514 -0.00003 0.01034 0.01223 0.02265 -0.55250 D216 1.46432 0.00015 0.00987 0.01085 0.02075 1.48507 D217 -2.79780 0.00022 0.00812 0.00620 0.01439 -2.78342 D218 1.53055 -0.00027 0.01148 0.01554 0.02701 1.55757 D219 -2.71317 -0.00009 0.01102 0.01416 0.02511 -2.68805 D220 -0.69211 -0.00002 0.00926 0.00951 0.01876 -0.67335 D221 -2.65786 -0.00022 0.01447 0.02598 0.04052 -2.61733 D222 -0.61839 -0.00003 0.01400 0.02461 0.03862 -0.57977 D223 1.40267 0.00004 0.01225 0.01996 0.03227 1.43493 D224 2.01171 0.00018 0.11287 0.39014 0.50322 2.51493 D225 -2.15611 0.00011 0.11219 0.39043 0.50245 -1.65366 D226 -0.07060 0.00008 0.11565 0.40403 0.51965 0.44905 D227 -1.09068 -0.00030 -0.00542 -0.01050 -0.01594 -1.10662 D228 0.99974 0.00011 -0.00496 -0.00984 -0.01481 0.98492 D229 3.09568 0.00002 -0.00506 -0.01090 -0.01599 3.07969 D230 -3.12131 -0.00030 -0.00447 -0.00779 -0.01225 -3.13356 D231 -1.03090 0.00011 -0.00401 -0.00713 -0.01112 -1.04202 D232 1.06505 0.00002 -0.00411 -0.00820 -0.01230 1.05275 D233 1.13239 -0.00031 -0.00475 -0.01099 -0.01572 1.11667 D234 -3.06038 0.00010 -0.00429 -0.01033 -0.01460 -3.07498 D235 -0.96443 0.00001 -0.00439 -0.01139 -0.01578 -0.98021 D236 1.03062 -0.00005 0.01411 0.05044 0.06449 1.09511 D237 -1.18172 -0.00004 0.01163 0.04509 0.05677 -1.12495 D238 3.05752 -0.00011 0.01163 0.04325 0.05488 3.11240 D239 3.11960 -0.00032 0.00384 -0.00065 0.00317 3.12277 D240 -0.00845 0.00043 -0.00488 -0.00305 -0.00791 -0.01636 D241 -0.98375 0.00002 -0.00151 -0.00505 -0.00656 -0.99031 D242 1.12580 0.00002 -0.00175 -0.00549 -0.00724 1.11856 D243 -3.07507 0.00001 -0.00161 -0.00514 -0.00674 -3.08182 Item Value Threshold Converged? Maximum Force 0.001867 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 1.134260 0.001800 NO RMS Displacement 0.277234 0.001200 NO Predicted change in Energy=-6.737740D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:28:23 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.344027 -0.563863 -0.256150 2 6 0 5.638354 0.097795 1.276350 3 6 0 6.311563 1.473770 1.355815 4 6 0 6.860089 1.881438 -0.025513 5 6 0 7.515867 0.695117 -0.684509 6 1 0 7.158523 1.376572 2.046340 7 1 0 6.020067 2.230708 -0.640514 8 1 0 8.147760 0.866604 -1.548589 9 1 0 5.307890 -0.244451 2.257631 10 8 0 6.524960 -0.915571 0.796422 11 8 0 4.523494 0.241704 0.413952 12 8 0 5.450790 2.427694 1.930821 13 1 0 4.619111 2.409849 1.428806 14 8 0 7.728926 3.002513 0.041122 15 1 0 8.515069 2.738269 0.546800 16 6 0 8.028279 -1.713550 -0.948590 17 8 0 8.275055 -2.857523 -0.271349 18 8 0 8.340442 -1.635893 -2.113553 19 6 0 8.361607 -2.926954 1.162467 20 1 0 9.043014 -3.755113 1.364921 21 1 0 8.772531 -2.007816 1.587861 22 1 0 7.384213 -3.129338 1.601776 23 6 0 2.225406 -0.370162 0.909853 24 6 0 1.243275 -0.184244 -1.297781 25 6 0 1.977415 -1.522632 -1.515554 26 6 0 3.451479 -1.366452 -1.087170 27 6 0 3.583781 -0.850898 0.395568 28 1 0 1.637861 -1.264479 1.149816 29 1 0 1.980680 -1.722350 -2.594697 30 1 0 3.927020 -2.352909 -1.162167 31 1 0 3.939895 -1.654236 1.041580 32 1 0 1.546172 0.509966 -2.082360 33 8 0 1.555743 0.422463 -0.069043 34 8 0 -0.180405 -0.275770 -1.463537 35 8 0 1.402082 -2.594817 -0.794610 36 1 0 0.596424 -2.868435 -1.280390 37 8 0 4.021209 -0.454793 -2.009022 38 1 0 4.674688 0.070482 -1.514095 39 6 0 2.326574 0.467055 2.187254 40 8 0 1.545506 1.547487 2.244297 41 8 0 3.082121 0.153131 3.079660 42 6 0 -2.150809 0.354618 -0.292194 43 6 0 -3.831312 -1.029385 -1.221707 44 6 0 -3.114422 -2.158448 -0.430719 45 6 0 -1.584580 -2.099042 -0.578033 46 6 0 -0.998632 -0.654829 -0.348306 47 1 0 -2.709839 0.201225 0.640555 48 1 0 -3.450533 -3.115858 -0.849381 49 1 0 -1.178492 -2.779110 0.173948 50 1 0 -0.429960 -0.606514 0.577818 51 1 0 -4.082846 -1.360615 -2.232196 52 8 0 -3.003618 0.117019 -1.412156 53 8 0 -4.987994 -0.666007 -0.512217 54 8 0 -3.395359 -2.091589 0.954412 55 1 0 -4.358193 -2.220238 1.037106 56 8 0 -1.193159 -2.603099 -1.855917 57 1 0 -0.988585 -1.817469 -2.398922 58 6 0 -1.652117 1.792443 -0.268329 59 8 0 -2.322950 2.599658 -1.096562 60 8 0 -0.762755 2.167643 0.469495 61 6 0 -1.890329 3.976886 -1.101918 62 1 0 -2.500198 4.467259 -1.859439 63 1 0 -2.048612 4.427920 -0.119774 64 1 0 -0.831384 4.038250 -1.360021 65 6 0 -7.403101 -0.727516 -0.276618 66 6 0 -7.062592 1.495024 0.504168 67 6 0 -6.358700 1.995234 -0.783623 68 6 0 -6.306980 0.900273 -1.865316 69 6 0 -6.206436 -0.504946 -1.248386 70 1 0 -8.177808 -1.272871 -0.828689 71 1 0 -5.340446 2.312615 -0.533652 72 1 0 -7.259649 0.952950 -2.401486 73 1 0 -6.236191 -1.253655 -2.047471 74 1 0 -6.332974 1.049936 1.190666 75 8 0 -8.015585 0.474235 0.131853 76 8 0 -7.716408 2.512432 1.151727 77 1 0 -7.962697 3.148664 0.449482 78 8 0 -7.118775 3.113282 -1.271788 79 1 0 -6.512792 3.763305 -1.650774 80 8 0 -5.301489 1.151544 -2.828488 81 1 0 -4.434218 1.138853 -2.378278 82 6 0 -7.002379 -1.649601 0.891092 83 8 0 -7.458394 -1.211410 2.066010 84 8 0 -6.344813 -2.664866 0.748390 85 1 0 0.973696 1.608780 1.445690 86 6 0 -7.145392 -2.033679 3.206739 87 1 0 -7.515860 -3.049900 3.056056 88 1 0 -6.064890 -2.065634 3.369234 89 1 0 -7.644286 -1.558091 4.049825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1331448 0.0223925 0.0215046 Leave Link 202 at Thu Mar 27 12:28:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7769.1668144628 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:28:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 723 725 732 733 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:28:25 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:28:25 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.004186 0.023675 0.005496 Rot= 0.999999 0.001002 -0.000485 -0.000871 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86244999354 Leave Link 401 at Thu Mar 27 12:28:31 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.74368618164 DIIS: error= 7.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.74368618164 IErMin= 1 ErrMin= 7.26D-03 ErrMax= 7.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.19D-01 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.351 Goal= None Shift= 0.000 GapD= 1.351 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.03D-04 MaxDP=9.15D-02 OVMax= 7.50D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.02D-04 CP: 9.97D-01 E= -2856.95977202345 Delta-E= -0.216085841805 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95977202345 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-03 BMatP= 1.19D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: -0.288D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.284D-01 0.103D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.72D-04 MaxDP=1.85D-02 DE=-2.16D-01 OVMax= 1.51D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.65D-04 CP: 9.97D-01 1.07D+00 E= -2856.95825117772 Delta-E= 0.001520845730 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95977202345 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-03 BMatP= 3.79D-03 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 Coeff-Com: -0.472D-01 0.636D+00 0.411D+00 Coeff-En: 0.000D+00 0.586D+00 0.414D+00 Coeff: -0.819D-02 0.595D+00 0.413D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.13D-02 DE= 1.52D-03 OVMax= 9.72D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.36D-05 CP: 9.97D-01 1.09D+00 4.31D-01 E= -2856.96387468925 Delta-E= -0.005623511530 Rises=F Damp=F DIIS: error= 4.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96387468925 IErMin= 4 ErrMin= 4.34D-04 ErrMax= 4.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 3.79D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03 Coeff-Com: -0.215D-01 0.235D+00 0.233D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.214D-01 0.234D+00 0.232D+00 0.555D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=2.55D-03 DE=-5.62D-03 OVMax= 3.69D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.75D-05 CP: 9.97D-01 1.09D+00 4.99D-01 7.31D-01 E= -2856.96409513586 Delta-E= -0.000220446607 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96409513586 IErMin= 5 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-05 BMatP= 3.47D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: -0.620D-02 0.493D-01 0.856D-01 0.373D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.146D+00 0.854D+00 Coeff: -0.618D-02 0.492D-01 0.854D-01 0.372D+00 0.499D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.22D-06 MaxDP=1.02D-03 DE=-2.20D-04 OVMax= 1.41D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 5.64D-06 CP: 9.97D-01 1.09D+00 5.02D-01 8.08D-01 6.33D-01 E= -2856.96414423974 Delta-E= -0.000049103885 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96414423974 IErMin= 6 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 6.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-03 0.483D-04 0.190D-01 0.132D+00 0.259D+00 0.591D+00 Coeff: -0.887D-03 0.483D-04 0.190D-01 0.132D+00 0.259D+00 0.591D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=2.18D-04 DE=-4.91D-05 OVMax= 3.38D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96397129764 Delta-E= 0.000172942100 Rises=F Damp=F DIIS: error= 8.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96397129764 IErMin= 1 ErrMin= 8.56D-05 ErrMax= 8.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-06 BMatP= 7.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=2.18D-04 DE= 1.73D-04 OVMax= 3.89D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 E= -2856.96397645648 Delta-E= -0.000005158838 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96397645648 IErMin= 2 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 7.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D+00 0.715D+00 Coeff: 0.285D+00 0.715D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=2.83D-04 DE=-5.16D-06 OVMax= 5.35D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.00D+00 9.97D-01 E= -2856.96397564186 Delta-E= 0.000000814614 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96397645648 IErMin= 2 ErrMin= 3.64D-05 ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 2.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-02 0.546D+00 0.449D+00 Coeff: 0.428D-02 0.546D+00 0.449D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.89D-04 DE= 8.15D-07 OVMax= 3.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.60D-07 CP: 1.00D+00 1.01D+00 4.65D-01 E= -2856.96397821000 Delta-E= -0.000002568133 Rises=F Damp=F DIIS: error= 6.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96397821000 IErMin= 4 ErrMin= 6.35D-06 ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-08 BMatP= 2.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.322D+00 0.281D+00 0.402D+00 Coeff: -0.505D-02 0.322D+00 0.281D+00 0.402D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=2.60D-05 DE=-2.57D-06 OVMax= 3.45D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.01D+00 4.73D-01 4.79D-01 E= -2856.96397828025 Delta-E= -0.000000070253 Rises=F Damp=F DIIS: error= 9.31D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96397828025 IErMin= 5 ErrMin= 9.31D-07 ErrMax= 9.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 8.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.157D+00 0.138D+00 0.225D+00 0.483D+00 Coeff: -0.293D-02 0.157D+00 0.138D+00 0.225D+00 0.483D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.56D-08 MaxDP=5.73D-06 DE=-7.03D-08 OVMax= 7.17D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.45D-08 CP: 1.00D+00 1.01D+00 4.73D-01 4.83D-01 7.54D-01 E= -2856.96397828216 Delta-E= -0.000000001914 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96397828216 IErMin= 6 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-03 0.290D-01 0.255D-01 0.518D-01 0.247D+00 0.647D+00 Coeff: -0.685D-03 0.290D-01 0.255D-01 0.518D-01 0.247D+00 0.647D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.34D-06 DE=-1.91D-09 OVMax= 6.51D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.01D+00 4.72D-01 4.92D-01 8.09D-01 CP: 8.04D-01 E= -2856.96397828218 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96397828218 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.986D-03 0.935D-03 0.785D-02 0.998D-01 0.404D+00 Coeff-Com: 0.487D+00 Coeff: -0.113D-03 0.986D-03 0.935D-03 0.785D-02 0.998D-01 0.404D+00 Coeff: 0.487D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.45D-09 MaxDP=1.10D-06 DE=-1.64D-11 OVMax= 2.59D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.34D-09 CP: 1.00D+00 1.01D+00 4.72D-01 4.92D-01 8.17D-01 CP: 8.49D-01 6.35D-01 E= -2856.96397828212 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96397828218 IErMin= 8 ErrMin= 4.74D-08 ErrMax= 4.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-12 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-04-0.442D-02-0.384D-02-0.434D-02 0.158D-01 0.126D+00 Coeff-Com: 0.271D+00 0.600D+00 Coeff: 0.489D-04-0.442D-02-0.384D-02-0.434D-02 0.158D-01 0.126D+00 Coeff: 0.271D+00 0.600D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=4.46D-07 DE= 5.64D-11 OVMax= 6.50D-07 SCF Done: E(RB3LYP) = -2856.96397828 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832510525679D+03 PE=-2.223010025572D+04 EE= 8.771458937301D+03 Leave Link 502 at Thu Mar 27 12:31:59 2014, MaxMem= 1048576000 cpu: 1654.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:31:59 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:31:59 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:32:53 2014, MaxMem= 1048576000 cpu: 432.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.57836135D+00-5.00060642D-02 1.38494405D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279712 -0.000042342 0.000396645 2 6 0.000090138 0.000500283 0.000064919 3 6 -0.000413608 0.000169382 0.000266000 4 6 -0.000280924 -0.000629506 0.000185882 5 6 -0.000063779 0.000312584 -0.000091443 6 1 0.000303105 -0.000029060 0.000207960 7 1 -0.000160911 0.000240703 -0.000269942 8 1 0.000199507 -0.000063873 -0.000115727 9 1 -0.000004218 -0.000006194 0.000160152 10 8 0.000149509 -0.000001448 -0.000561224 11 8 0.000976479 -0.002237259 0.000419848 12 8 0.000558577 0.000225115 -0.000466623 13 1 -0.000015181 -0.000099271 0.000330067 14 8 0.000295965 0.000327700 -0.000035520 15 1 -0.000039603 -0.000009493 0.000018030 16 6 -0.000668053 -0.001191719 0.001321379 17 8 0.000045057 0.001079917 0.000560294 18 8 0.000498268 0.000317921 -0.001329477 19 6 0.000388689 -0.000102952 -0.000966127 20 1 0.000087012 -0.000265312 0.000163325 21 1 -0.000094126 0.000182994 0.000069334 22 1 -0.000396738 -0.000044221 0.000197747 23 6 -0.001032544 -0.002463172 0.000695834 24 6 -0.001525439 0.000584336 -0.001548232 25 6 0.003012343 0.000841363 0.002505049 26 6 -0.002060578 0.002224566 -0.001331836 27 6 -0.000807894 0.002417602 -0.001560786 28 1 -0.000575543 -0.000843743 -0.000265371 29 1 -0.000490763 -0.000561731 -0.000364140 30 1 0.000748367 -0.000070719 -0.000197737 31 1 0.000855838 0.000023368 0.000143344 32 1 0.000142173 0.000766272 -0.000325028 33 8 0.000977376 0.001525541 0.000211221 34 8 0.000576176 -0.000917227 0.000062778 35 8 0.000606525 -0.001423617 0.000292071 36 1 -0.001081613 -0.000440854 0.000533961 37 8 -0.000780054 -0.000826699 0.000905421 38 1 0.000016217 -0.000984096 -0.000353345 39 6 0.003802398 0.001894684 -0.002201204 40 8 -0.001758048 -0.001171606 0.000964667 41 8 -0.001940464 -0.000579734 0.001707195 42 6 -0.001757034 0.000609894 0.000825923 43 6 0.000986678 0.000904992 0.000111911 44 6 -0.000090125 0.000419684 0.000348316 45 6 -0.000875394 0.000327059 0.000288820 46 6 0.000657049 -0.000158291 -0.001756091 47 1 0.000212087 -0.000266666 0.000372040 48 1 0.000228596 -0.000529047 -0.000060667 49 1 0.000444423 0.000015843 0.000219489 50 1 -0.000563283 -0.000038252 0.000350814 51 1 -0.000278854 0.000188472 -0.000321303 52 8 -0.000273365 -0.000591628 -0.000649537 53 8 0.000073642 0.001413440 -0.000834490 54 8 0.001398813 0.000103260 -0.000220393 55 1 -0.000990493 -0.000216093 0.000602733 56 8 0.000414726 0.000537091 -0.000424597 57 1 0.000212544 -0.000188511 0.000189890 58 6 0.000662296 -0.000662941 -0.001544929 59 8 -0.000285146 0.000124955 0.000107294 60 8 -0.000059099 -0.000017689 0.001154550 61 6 0.000091094 -0.000037300 0.000037035 62 1 -0.000262772 0.000100046 -0.000131576 63 1 -0.000046296 0.000105087 0.000186418 64 1 0.000240121 -0.000001088 -0.000057601 65 6 -0.001528580 -0.000759329 -0.000187190 66 6 -0.000876571 -0.001577123 -0.002521644 67 6 -0.001246518 0.001593628 -0.001677026 68 6 -0.000025226 -0.000332122 0.001002838 69 6 0.001480737 0.000423052 0.000027727 70 1 -0.000448955 0.000041849 0.000013227 71 1 0.000917985 0.000244222 0.000604115 72 1 -0.000200520 0.000113454 -0.000198280 73 1 0.000084720 -0.000196785 -0.000255645 74 1 -0.000067230 0.000216930 0.000474872 75 8 0.000345187 0.000686175 0.000732651 76 8 -0.000038359 0.001053221 0.000725962 77 1 -0.000387302 -0.000767731 0.000942848 78 8 0.000352927 -0.001328846 0.002112212 79 1 0.001009474 -0.000426720 -0.001484454 80 8 0.000559155 -0.000283145 -0.000546491 81 1 -0.000047250 0.000205041 0.000261047 82 6 0.002212776 0.002684074 0.000928078 83 8 -0.000599770 -0.000676518 -0.000572464 84 8 -0.001846457 -0.002430834 0.000145931 85 1 0.000318874 0.000879621 -0.000088058 86 6 0.000141267 -0.000240284 0.000309723 87 1 -0.000121729 -0.000166863 -0.000018026 88 1 0.000199819 0.000126212 -0.000071675 89 1 -0.000188584 0.000148019 0.000146309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003802398 RMS 0.000880247 Leave Link 716 at Thu Mar 27 12:32:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002572158 RMS 0.000607637 Search for a local minimum. Step number 31 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60764D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 30 31 DE= -1.03D-03 DEPred=-6.74D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.36D+00 DXNew= 2.6302D-01 4.0763D+00 Trust test= 1.53D+00 RLast= 1.36D+00 DXMaxT set to 2.63D-01 ITU= 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 ITU= 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00002 0.00245 0.00325 0.00393 0.00431 Eigenvalues --- 0.00491 0.00521 0.00580 0.00594 0.00727 Eigenvalues --- 0.00817 0.00869 0.00967 0.01043 0.01165 Eigenvalues --- 0.01203 0.01273 0.01281 0.01368 0.01409 Eigenvalues --- 0.01451 0.01473 0.01511 0.01515 0.01540 Eigenvalues --- 0.01551 0.01572 0.01611 0.01694 0.01754 Eigenvalues --- 0.01850 0.01978 0.02015 0.02187 0.02206 Eigenvalues --- 0.02246 0.02332 0.02512 0.02816 0.03003 Eigenvalues --- 0.03034 0.03312 0.03340 0.03665 0.03698 Eigenvalues --- 0.03748 0.03989 0.04040 0.04164 0.04315 Eigenvalues --- 0.04493 0.04518 0.04591 0.04719 0.04789 Eigenvalues --- 0.04857 0.04912 0.04958 0.04999 0.05026 Eigenvalues --- 0.05149 0.05189 0.05223 0.05243 0.05271 Eigenvalues --- 0.05407 0.05468 0.05580 0.05658 0.05837 Eigenvalues --- 0.05855 0.06016 0.06125 0.06330 0.06366 Eigenvalues --- 0.06495 0.06629 0.06769 0.06817 0.06961 Eigenvalues --- 0.07036 0.07160 0.07207 0.07245 0.07363 Eigenvalues --- 0.07488 0.07581 0.07739 0.07797 0.07940 Eigenvalues --- 0.08234 0.08805 0.08869 0.09301 0.09345 Eigenvalues --- 0.09662 0.10055 0.10117 0.10224 0.10254 Eigenvalues --- 0.10457 0.10690 0.10700 0.10718 0.11261 Eigenvalues --- 0.11635 0.12036 0.12910 0.13260 0.13292 Eigenvalues --- 0.14303 0.15655 0.15759 0.15881 0.15928 Eigenvalues --- 0.15947 0.15961 0.15983 0.15995 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16023 Eigenvalues --- 0.16028 0.16041 0.16075 0.16136 0.16193 Eigenvalues --- 0.16343 0.16622 0.16792 0.17494 0.17647 Eigenvalues --- 0.17845 0.17946 0.18203 0.18534 0.18986 Eigenvalues --- 0.19209 0.19593 0.19731 0.20205 0.20418 Eigenvalues --- 0.20791 0.20864 0.21696 0.22159 0.22873 Eigenvalues --- 0.23091 0.23723 0.23960 0.24629 0.24870 Eigenvalues --- 0.24989 0.24998 0.25029 0.25078 0.25168 Eigenvalues --- 0.25199 0.25625 0.25948 0.26200 0.26374 Eigenvalues --- 0.26656 0.26888 0.27174 0.27399 0.27467 Eigenvalues --- 0.27655 0.27911 0.27951 0.28070 0.28175 Eigenvalues --- 0.28560 0.29759 0.30280 0.30362 0.30421 Eigenvalues --- 0.30475 0.30496 0.30552 0.30650 0.30666 Eigenvalues --- 0.30726 0.30788 0.30846 0.30863 0.30933 Eigenvalues --- 0.30996 0.31041 0.31053 0.31074 0.31090 Eigenvalues --- 0.31426 0.31605 0.31660 0.31759 0.31786 Eigenvalues --- 0.31813 0.31817 0.31898 0.31944 0.31957 Eigenvalues --- 0.31965 0.32379 0.32501 0.33478 0.34007 Eigenvalues --- 0.34363 0.35037 0.37624 0.38594 0.38857 Eigenvalues --- 0.39581 0.40223 0.40613 0.40705 0.40836 Eigenvalues --- 0.40990 0.41254 0.41577 0.41748 0.41781 Eigenvalues --- 0.41980 0.42763 0.43086 0.43409 0.43495 Eigenvalues --- 0.43706 0.43837 0.44264 0.44590 0.44746 Eigenvalues --- 0.45489 0.46099 0.47340 0.49657 0.51878 Eigenvalues --- 0.52395 0.52631 0.53323 0.53371 0.53466 Eigenvalues --- 0.53626 0.53790 0.53841 0.53919 0.54127 Eigenvalues --- 0.54160 0.54264 0.55091 0.59505 0.62432 Eigenvalues --- 0.68982 0.85975 0.88852 0.89687 0.90482 Eigenvalues --- 1.32552 Eigenvalue 1 is 1.73D-05 Eigenvector: D226 D224 D225 D106 D108 1 0.38601 0.37421 0.37338 -0.17515 -0.17484 D107 D103 D105 D110 D104 1 -0.16418 -0.16232 -0.16202 0.15759 -0.15136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.69074623D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -2.60D-05 SmlDif= 1.00D-05 RMS Error= 0.2530910487D-02 NUsed= 5 EDIIS=T DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Maximum step size ( 0.263) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.34699481 RMS(Int)= 0.05982069 Iteration 2 RMS(Cart)= 0.10203805 RMS(Int)= 0.03694719 Iteration 3 RMS(Cart)= 0.01583130 RMS(Int)= 0.02140636 Iteration 4 RMS(Cart)= 0.01529655 RMS(Int)= 0.00616329 Iteration 5 RMS(Cart)= 0.00589317 RMS(Int)= 0.00148278 Iteration 6 RMS(Cart)= 0.00023101 RMS(Int)= 0.00146501 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00146501 ITry= 1 IFail=0 DXMaxC= 1.58D+00 DCOld= 1.00D+10 DXMaxT= 2.63D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53396 0.00008 0.00000 -0.00076 -0.00077 2.53320 R2 2.60650 -0.00044 0.00000 0.00233 0.00232 2.60882 R3 2.84682 -0.00004 0.00000 -0.00119 -0.00119 2.84562 R4 2.89864 0.00050 0.00000 0.00043 0.00043 2.89907 R5 2.06080 0.00015 0.00000 -0.00170 -0.00170 2.05910 R6 2.70126 0.00000 0.00000 0.00333 0.00333 2.70459 R7 2.67738 0.00013 0.00000 -0.00269 -0.00269 2.67469 R8 2.91235 0.00017 0.00000 -0.00061 -0.00059 2.91176 R9 2.07321 0.00037 0.00000 -0.00036 -0.00036 2.07284 R10 2.66011 -0.00030 0.00000 -0.00219 -0.00219 2.65792 R11 2.84821 -0.00010 0.00000 0.00108 0.00109 2.84930 R12 2.07513 0.00035 0.00000 -0.00161 -0.00161 2.07353 R13 2.68323 0.00041 0.00000 -0.00072 -0.00072 2.68251 R14 2.04870 0.00020 0.00000 -0.00087 -0.00087 2.04783 R15 2.72355 -0.00028 0.00000 0.00308 0.00308 2.72664 R16 1.83608 -0.00016 0.00000 -0.00111 -0.00111 1.83497 R17 1.83562 -0.00002 0.00000 0.00008 0.00008 1.83570 R18 2.55514 -0.00070 0.00000 0.00251 0.00251 2.55765 R19 2.28385 0.00143 0.00000 -0.00240 -0.00240 2.28145 R20 2.71762 -0.00053 0.00000 0.00134 0.00134 2.71897 R21 2.06245 0.00029 0.00000 -0.00095 -0.00095 2.06150 R22 2.06546 0.00014 0.00000 -0.00107 -0.00107 2.06439 R23 2.06080 0.00044 0.00000 -0.00159 -0.00159 2.05921 R24 2.89121 0.00093 0.00000 0.00669 0.00589 2.89709 R25 2.07233 0.00094 0.00000 -0.00284 -0.00284 2.06949 R26 2.69572 0.00102 0.00000 -0.00422 -0.00220 2.69352 R27 2.89253 0.00091 0.00000 -0.00286 -0.00286 2.88967 R28 2.91390 0.00071 0.00000 0.00690 0.00740 2.92130 R29 2.06079 0.00076 0.00000 -0.00700 -0.00700 2.05379 R30 2.65607 0.00075 0.00000 -0.01023 -0.00772 2.64836 R31 2.71406 -0.00034 0.00000 0.00870 0.00870 2.72276 R32 2.91580 -0.00228 0.00000 -0.01245 -0.01340 2.90239 R33 2.07392 0.00046 0.00000 -0.00081 -0.00081 2.07312 R34 2.67271 0.00203 0.00000 -0.00758 -0.00758 2.66513 R35 2.97703 -0.00035 0.00000 -0.00070 -0.00354 2.97349 R36 2.07428 0.00040 0.00000 -0.00077 -0.00077 2.07351 R37 2.67616 -0.00183 0.00000 0.00959 0.00959 2.68575 R38 2.06102 0.00035 0.00000 -0.00228 -0.00228 2.05874 R39 2.71024 -0.00026 0.00000 -0.00572 -0.00572 2.70452 R40 1.85148 0.00075 0.00000 -0.00168 -0.00168 1.84980 R41 1.83984 -0.00070 0.00000 0.00120 0.00120 1.84104 R42 2.52167 0.00064 0.00000 0.00033 0.00033 2.52200 R43 2.28789 0.00020 0.00000 -0.00182 -0.00182 2.28606 R44 1.85972 -0.00006 0.00000 0.00010 0.00010 1.85982 R45 2.89667 0.00038 0.00000 -0.00086 -0.00089 2.89579 R46 2.07532 0.00025 0.00000 -0.00093 -0.00093 2.07438 R47 2.69778 -0.00014 0.00000 0.00208 0.00212 2.69990 R48 2.87624 -0.00026 0.00000 0.00238 0.00238 2.87862 R49 2.93631 0.00072 0.00000 -0.00248 -0.00246 2.93385 R50 2.06497 0.00030 0.00000 -0.00102 -0.00102 2.06395 R51 2.69615 -0.00089 0.00000 0.00551 0.00557 2.70172 R52 2.65460 0.00018 0.00000 -0.00442 -0.00442 2.65018 R53 2.90652 -0.00009 0.00000 -0.00178 -0.00180 2.90473 R54 2.07430 0.00041 0.00000 -0.00157 -0.00157 2.07273 R55 2.67380 0.00029 0.00000 -0.00122 -0.00122 2.67258 R56 2.97706 -0.00094 0.00000 0.00424 0.00417 2.98123 R57 2.06394 0.00031 0.00000 -0.00248 -0.00248 2.06146 R58 2.69925 0.00026 0.00000 0.00076 0.00076 2.70001 R59 2.05575 0.00000 0.00000 -0.00016 -0.00016 2.05559 R60 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-2.58751 0.00011 0.00000 0.00386 0.00386 -2.58364 D190 1.60514 -0.00001 0.00000 0.00398 0.00399 1.60913 D191 -0.78284 -0.00018 0.00000 -0.01416 -0.01419 -0.79703 D192 -2.82525 -0.00014 0.00000 -0.00877 -0.00876 -2.83401 D193 1.44986 0.00138 0.00000 -0.00589 -0.00589 1.44397 D194 2.38624 0.00010 0.00000 0.06363 0.06362 2.44986 D195 -0.75779 -0.00174 0.00000 0.07007 0.07007 -0.68772 D196 -1.87060 0.00089 0.00000 0.05948 0.05947 -1.81112 D197 1.26856 -0.00095 0.00000 0.06592 0.06592 1.33447 D198 0.13461 0.00019 0.00000 0.05542 0.05542 0.19003 D199 -3.00943 -0.00165 0.00000 0.06186 0.06187 -2.94756 D200 1.57077 0.00024 0.00000 -0.08281 -0.08276 1.48801 D201 -0.54492 0.00024 0.00000 -0.09124 -0.09104 -0.63596 D202 -2.62301 0.00003 0.00000 -0.06223 -0.06224 -2.68525 D203 -0.49498 0.00005 0.00000 -0.04730 -0.04728 -0.54226 D204 -2.61067 0.00005 0.00000 -0.05572 -0.05556 -2.66623 D205 1.59442 -0.00017 0.00000 -0.02672 -0.02676 1.56766 D206 -2.59658 -0.00007 0.00000 -0.06138 -0.06138 -2.65796 D207 1.57092 -0.00007 0.00000 -0.06980 -0.06966 1.50126 D208 -0.50718 -0.00029 0.00000 -0.04079 -0.04086 -0.54803 D209 1.23852 0.00036 0.00000 0.03448 0.03439 1.27291 D210 -0.85105 0.00027 0.00000 0.06852 0.06833 -0.78272 D211 -2.91795 0.00159 0.00000 0.04463 0.04454 -2.87341 D212 0.49645 0.00054 0.00000 -0.23416 -0.23426 0.26219 D213 2.62838 0.00064 0.00000 -0.23257 -0.23260 2.39578 D214 -1.59403 -0.00014 0.00000 -0.23031 -0.23019 -1.82423 D215 -0.55250 -0.00050 0.00000 0.03865 0.03887 -0.51363 D216 1.48507 -0.00005 0.00000 0.03550 0.03555 1.52062 D217 -2.78342 0.00003 0.00000 0.02513 0.02531 -2.75811 D218 1.55757 -0.00046 0.00000 0.04401 0.04399 1.60156 D219 -2.68805 -0.00001 0.00000 0.04086 0.04067 -2.64738 D220 -0.67335 0.00007 0.00000 0.03049 0.03043 -0.64292 D221 -2.61733 -0.00079 0.00000 0.06760 0.06783 -2.54951 D222 -0.57977 -0.00034 0.00000 0.06444 0.06451 -0.51526 D223 1.43493 -0.00026 0.00000 0.05408 0.05427 1.48920 D224 2.51493 0.00105 0.00000 0.85514 0.85576 -2.91249 D225 -1.65366 0.00080 0.00000 0.85340 0.85289 -0.80077 D226 0.44905 0.00062 0.00000 0.88266 0.88255 1.33159 D227 -1.10662 -0.00088 0.00000 -0.02206 -0.02212 -1.12874 D228 0.98492 0.00039 0.00000 -0.02034 -0.02039 0.96453 D229 3.07969 0.00021 0.00000 -0.02248 -0.02256 3.05713 D230 -3.13356 -0.00099 0.00000 -0.01558 -0.01553 3.13410 D231 -1.04202 0.00027 0.00000 -0.01386 -0.01380 -1.05582 D232 1.05275 0.00009 0.00000 -0.01600 -0.01597 1.03678 D233 1.11667 -0.00100 0.00000 -0.02235 -0.02230 1.09437 D234 -3.07498 0.00027 0.00000 -0.02063 -0.02058 -3.09555 D235 -0.98021 0.00008 0.00000 -0.02277 -0.02274 -1.00295 D236 1.09511 -0.00014 0.00000 0.09905 0.09891 1.19402 D237 -1.12495 -0.00007 0.00000 0.08754 0.08768 -1.03727 D238 3.11240 -0.00024 0.00000 0.08313 0.08313 -3.08765 D239 3.12277 -0.00080 0.00000 0.00010 0.00009 3.12286 D240 -0.01636 0.00105 0.00000 -0.00641 -0.00640 -0.02275 D241 -0.99031 -0.00001 0.00000 -0.00918 -0.00918 -0.99949 D242 1.11856 0.00006 0.00000 -0.01051 -0.01051 1.10805 D243 -3.08182 0.00002 0.00000 -0.00969 -0.00969 -3.09151 Item Value Threshold Converged? Maximum Force 0.002572 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 1.579531 0.001800 NO RMS Displacement 0.439098 0.001200 NO Predicted change in Energy=-1.261147D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:32:54 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.195889 -0.807921 -0.167527 2 6 0 5.626130 -0.081390 1.478053 3 6 0 6.583345 1.073119 1.801134 4 6 0 7.241907 1.600504 0.511816 5 6 0 7.638216 0.441600 -0.367554 6 1 0 7.373229 0.651527 2.434803 7 1 0 6.515794 2.235078 -0.011695 8 1 0 8.305356 0.630027 -1.200470 9 1 0 5.197743 -0.509998 2.383630 10 8 0 6.299495 -1.160230 0.821521 11 8 0 4.592402 0.437069 0.662009 12 8 0 5.963523 2.069885 2.576088 13 1 0 5.150594 2.341681 2.119845 14 8 0 8.334076 2.468891 0.772818 15 1 0 9.018944 1.953562 1.230013 16 6 0 7.626928 -1.934667 -1.068750 17 8 0 7.637068 -3.203666 -0.598252 18 8 0 7.950106 -1.727113 -2.213315 19 6 0 7.718218 -3.520776 0.802835 20 1 0 8.238352 -4.478704 0.846343 21 1 0 8.291899 -2.772639 1.354721 22 1 0 6.722835 -3.613633 1.236434 23 6 0 2.158494 0.134381 0.755588 24 6 0 1.272627 0.164337 -1.487032 25 6 0 2.102700 -1.131268 -1.635879 26 6 0 3.527567 -0.811779 -1.159841 27 6 0 3.512685 -0.476805 0.377522 28 1 0 1.513867 -0.708904 1.025080 29 1 0 2.157067 -1.364667 -2.706431 30 1 0 4.185138 -1.669590 -1.348854 31 1 0 3.643439 -1.389124 0.958430 32 1 0 1.501986 0.825293 -2.318720 33 8 0 1.586214 0.874113 -0.320008 34 8 0 -0.147327 -0.044056 -1.614579 35 8 0 1.595491 -2.216235 -0.891156 36 1 0 0.809199 -2.550741 -1.368688 37 8 0 3.893905 0.323023 -1.933104 38 1 0 4.657924 0.726865 -1.483296 39 6 0 2.231552 1.052843 1.975991 40 8 0 1.556723 2.200324 1.881075 41 8 0 2.897182 0.754875 2.941187 42 6 0 -2.146519 0.531080 -0.474028 43 6 0 -3.742417 -1.072762 -1.174193 44 6 0 -2.901420 -2.053857 -0.313662 45 6 0 -1.392146 -1.888957 -0.553708 46 6 0 -0.919519 -0.386776 -0.459370 47 1 0 -2.669754 0.443800 0.487008 48 1 0 -3.178809 -3.070890 -0.616588 49 1 0 -0.890991 -2.480782 0.213495 50 1 0 -0.351976 -0.210352 0.451682 51 1 0 -4.009256 -1.527715 -2.130596 52 8 0 -3.013372 0.105400 -1.526939 53 8 0 -4.889673 -0.721813 -0.447965 54 8 0 -3.122689 -1.866079 1.070511 55 1 0 -4.064192 -2.073176 1.214420 56 8 0 -1.033832 -2.448027 -1.818806 57 1 0 -0.924190 -1.690630 -2.424911 58 6 0 -1.769944 1.999066 -0.627813 59 8 0 -2.557266 2.658250 -1.486894 60 8 0 -0.875835 2.522440 0.003830 61 6 0 -2.243951 4.056706 -1.653942 62 1 0 -2.914167 4.412928 -2.434400 63 1 0 -2.411473 4.596715 -0.719808 64 1 0 -1.202710 4.176744 -1.957051 65 6 0 -7.279587 -0.991917 -0.089819 66 6 0 -7.119511 1.293332 0.537041 67 6 0 -6.558253 1.777447 -0.815359 68 6 0 -6.414836 0.618377 -1.823826 69 6 0 -6.149976 -0.727467 -1.128845 70 1 0 -8.015472 -1.646329 -0.571544 71 1 0 -5.585309 2.248874 -0.649349 72 1 0 -7.382787 0.537502 -2.324872 73 1 0 -6.142040 -1.527981 -1.875715 74 1 0 -6.299585 0.924703 1.164899 75 8 0 -7.996343 0.168557 0.263941 76 8 0 -7.803063 2.276343 1.192643 77 1 0 -7.970513 2.974685 0.524009 78 8 0 -7.509010 2.762250 -1.269033 79 1 0 -7.348643 2.968699 -2.196651 80 8 0 -5.473422 0.929749 -2.835465 81 1 0 -4.583329 0.961455 -2.430404 82 6 0 -6.750429 -1.787806 1.120225 83 8 0 -7.265530 -1.356518 2.272508 84 8 0 -5.950611 -2.701751 1.030767 85 1 0 1.005908 2.199616 1.065472 86 6 0 -6.839796 -2.064617 3.451360 87 1 0 -7.070106 -3.128022 3.360933 88 1 0 -5.764392 -1.943807 3.602674 89 1 0 -7.393024 -1.615732 4.274173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1292960 0.0225075 0.0217904 Leave Link 202 at Thu Mar 27 12:32:54 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.1158787328 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:32:54 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 9.83D-04 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 729 729 731 732 732 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:32:57 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:32:57 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.001698 0.044820 0.010311 Rot= 0.999999 0.000377 -0.000349 -0.001199 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85535799014 Leave Link 401 at Thu Mar 27 12:33:02 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.36050317192 DIIS: error= 1.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.36050317192 IErMin= 1 ErrMin= 1.27D-02 ErrMax= 1.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.74D-03 MaxDP=1.12D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.73D-03 CP: 9.91D-01 E= -2855.95379147886 Delta-E= 0.406711693060 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.59D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.36050317192 IErMin= 1 ErrMin= 1.27D-02 ErrMax= 1.59D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D+00 BMatP= 3.23D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D+00 0.179D+00 Coeff: 0.821D+00 0.179D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=1.08D-01 DE= 4.07D-01 OVMax= 9.72D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.06D-03 CP: 9.93D-01 3.57D-01 E= -2856.85886835117 Delta-E= -0.905076872312 Rises=F Damp=F DIIS: error= 6.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.85886835117 IErMin= 3 ErrMin= 6.27D-03 ErrMax= 6.27D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-01 BMatP= 3.23D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-01 0.215D+00 0.740D+00 Coeff: 0.449D-01 0.215D+00 0.740D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.82D-04 MaxDP=4.66D-02 DE=-9.05D-01 OVMax= 4.82D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.30D-04 CP: 9.91D-01 5.04D-01 7.74D-01 E= -2856.93648164020 Delta-E= -0.077613289028 Rises=F Damp=F DIIS: error= 3.58D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93648164020 IErMin= 4 ErrMin= 3.58D-03 ErrMax= 3.58D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D-02 BMatP= 1.34D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.959D-01 0.425D+00 0.501D+00 Coeff: -0.217D-01 0.959D-01 0.425D+00 0.501D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=1.94D-02 DE=-7.76D-02 OVMax= 2.30D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.04D-04 CP: 9.92D-01 5.05D-01 8.25D-01 4.85D-01 E= -2856.95668522936 Delta-E= -0.020203589156 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95668522936 IErMin= 5 ErrMin= 1.44D-03 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.62D-03 BMatP= 2.81D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.251D-01 0.147D+00 0.281D+00 0.560D+00 Coeff: -0.128D-01 0.251D-01 0.147D+00 0.281D+00 0.560D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=6.44D-03 DE=-2.02D-02 OVMax= 1.03D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.88D-05 CP: 9.91D-01 5.06D-01 8.26D-01 5.51D-01 5.53D-01 E= -2856.95835086590 Delta-E= -0.001665636542 Rises=F Damp=F DIIS: error= 7.36D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95835086590 IErMin= 6 ErrMin= 7.36D-04 ErrMax= 7.36D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.37D-04 BMatP= 2.62D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-02 0.527D-02 0.458D-01 0.121D+00 0.349D+00 0.484D+00 Coeff: -0.428D-02 0.527D-02 0.458D-01 0.121D+00 0.349D+00 0.484D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=2.60D-03 DE=-1.67D-03 OVMax= 4.15D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.30D-05 CP: 9.91D-01 5.05D-01 8.28D-01 5.60D-01 6.27D-01 CP: 5.16D-01 E= -2856.95867169262 Delta-E= -0.000320826715 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95867169262 IErMin= 7 ErrMin= 1.73D-04 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-05 BMatP= 4.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.414D-03 0.850D-02 0.356D-01 0.130D+00 0.264D+00 Coeff-Com: 0.563D+00 Coeff: -0.120D-02 0.414D-03 0.850D-02 0.356D-01 0.130D+00 0.264D+00 Coeff: 0.563D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=6.48D-04 DE=-3.21D-04 OVMax= 9.99D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.95835144456 Delta-E= 0.000320248057 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95835144456 IErMin= 1 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.85D-06 BMatP= 9.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=6.48D-04 DE= 3.20D-04 OVMax= 7.59D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -2856.95835187676 Delta-E= -0.000000432196 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95835187676 IErMin= 1 ErrMin= 6.51D-05 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-05 BMatP= 9.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D+00 0.484D+00 Coeff: 0.516D+00 0.484D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=5.75D-04 DE=-4.32D-07 OVMax= 8.42D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.78D-06 CP: 1.00D+00 9.63D-01 E= -2856.95835778325 Delta-E= -0.000005906499 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95835778325 IErMin= 1 ErrMin= 6.51D-05 ErrMax= 6.65D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-06 BMatP= 9.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-01 0.346D+00 0.610D+00 Coeff: 0.437D-01 0.346D+00 0.610D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.74D-04 DE=-5.91D-06 OVMax= 3.97D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 9.82D-01 6.72D-01 E= -2856.95835997077 Delta-E= -0.000002187515 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95835997077 IErMin= 4 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.97D-07 BMatP= 3.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.191D+00 0.384D+00 0.428D+00 Coeff: -0.256D-02 0.191D+00 0.384D+00 0.428D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.17D-07 MaxDP=5.01D-05 DE=-2.19D-06 OVMax= 7.83D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 9.84D-01 6.79D-01 4.64D-01 E= -2856.95836019782 Delta-E= -0.000000227048 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95836019782 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.85D-09 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.931D-01 0.191D+00 0.243D+00 0.477D+00 Coeff: -0.334D-02 0.931D-01 0.191D+00 0.243D+00 0.477D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=8.00D-06 DE=-2.27D-07 OVMax= 1.32D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.20D-08 CP: 1.00D+00 9.84D-01 6.78D-01 4.70D-01 6.04D-01 E= -2856.95836020467 Delta-E= -0.000000006854 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95836020467 IErMin= 6 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-10 BMatP= 8.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.348D-01 0.718D-01 0.940D-01 0.226D+00 0.574D+00 Coeff: -0.145D-02 0.348D-01 0.718D-01 0.940D-01 0.226D+00 0.574D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=3.38D-06 DE=-6.85D-09 OVMax= 8.42D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 9.84D-01 6.78D-01 4.72D-01 6.45D-01 CP: 8.43D-01 E= -2856.95836020487 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95836020487 IErMin= 7 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.32D-11 BMatP= 2.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.251D-02 0.552D-02 0.895D-02 0.450D-01 0.375D+00 Coeff-Com: 0.564D+00 Coeff: -0.214D-03 0.251D-02 0.552D-02 0.895D-02 0.450D-01 0.375D+00 Coeff: 0.564D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.67D-06 DE=-1.98D-10 OVMax= 4.02D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.20D-09 CP: 1.00D+00 9.84D-01 6.78D-01 4.73D-01 6.47D-01 CP: 9.14D-01 6.58D-01 E= -2856.95836020492 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95836020492 IErMin= 8 ErrMin= 8.25D-08 ErrMax= 8.25D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.23D-12 BMatP= 9.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-04-0.219D-02-0.432D-02-0.472D-02 0.202D-02 0.155D+00 Coeff-Com: 0.325D+00 0.529D+00 Coeff: 0.228D-04-0.219D-02-0.432D-02-0.472D-02 0.202D-02 0.155D+00 Coeff: 0.325D+00 0.529D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=3.67D-07 DE=-4.73D-11 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -2856.95836020 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0086 KE= 2.832532387219D+03 PE=-2.224042322630D+04 EE= 8.776816600140D+03 Leave Link 502 at Thu Mar 27 12:36:44 2014, MaxMem= 1048576000 cpu: 1760.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:36:44 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:36:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:37:39 2014, MaxMem= 1048576000 cpu: 438.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.74080113D+00-7.81711307D-01-3.79785879D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001202379 -0.000161581 0.000790791 2 6 -0.002697704 0.003698197 -0.003144273 3 6 -0.000486317 0.000414648 0.000907996 4 6 -0.000970922 -0.000773800 -0.000068452 5 6 -0.000412915 0.000836140 0.000166249 6 1 0.000766333 -0.000267759 0.000589335 7 1 -0.000411807 0.000290540 -0.000557027 8 1 0.000607216 -0.000205452 -0.000345943 9 1 0.000048051 -0.001285173 0.001588117 10 8 0.001181658 -0.000991173 -0.000658967 11 8 0.002266406 -0.003695018 -0.004420426 12 8 0.000870426 -0.000143736 -0.000675968 13 1 -0.001176750 -0.001114388 0.000586957 14 8 0.000640493 0.000185253 0.000101598 15 1 0.000009526 0.000074524 -0.000041906 16 6 -0.000151286 -0.002468244 0.003643074 17 8 0.000017314 0.001621974 0.001161916 18 8 0.000450222 0.001330095 -0.003683691 19 6 0.000425007 -0.000141693 -0.001739511 20 1 0.000131716 -0.000676320 0.000208584 21 1 0.000106269 0.000453193 0.000198129 22 1 -0.000900350 -0.000033461 0.000554260 23 6 -0.000041907 -0.002126278 0.002144606 24 6 -0.004359765 0.001178682 -0.001716773 25 6 0.002499395 0.001645704 -0.000124588 26 6 -0.007288736 0.005414095 0.004441559 27 6 0.004659511 0.002300527 -0.006422282 28 1 -0.000769952 -0.000775388 0.000224387 29 1 -0.001298169 -0.001133075 -0.000968656 30 1 0.001235408 0.000584936 0.000927667 31 1 0.001749534 -0.001629353 -0.000043452 32 1 0.000509406 0.001450203 -0.001000399 33 8 -0.003168711 0.001680109 0.002695235 34 8 0.003092517 -0.001585078 0.000428933 35 8 0.001660009 -0.002409534 0.000207790 36 1 -0.002426890 -0.001052371 0.001437109 37 8 0.008754131 -0.003505424 0.004195818 38 1 -0.001340683 -0.000828750 -0.000927223 39 6 0.005788338 0.002594794 -0.003866684 40 8 -0.005194539 -0.001195941 0.001403202 41 8 -0.002010336 -0.000031017 0.002578650 42 6 -0.003424962 0.001521842 0.001395031 43 6 0.002834473 0.002410256 -0.000908923 44 6 0.000244128 0.000496995 0.000742657 45 6 -0.001135770 0.001937160 -0.000345657 46 6 -0.000655713 -0.000212158 -0.001824931 47 1 0.000557318 -0.000443058 0.000925832 48 1 0.000311285 -0.001174313 -0.000079559 49 1 0.001140728 -0.000220107 0.000597037 50 1 -0.001764730 -0.000122082 -0.000201344 51 1 -0.000538893 -0.000015370 -0.000882918 52 8 -0.001343598 -0.002048987 -0.000990269 53 8 -0.001416657 0.002663268 -0.001438555 54 8 0.001915422 0.000155142 -0.000790072 55 1 -0.001206649 -0.000221462 0.001279544 56 8 0.000037790 0.000044742 -0.000858927 57 1 0.000371322 0.000029378 0.000459065 58 6 -0.000164448 -0.000254895 -0.003021423 59 8 0.000160578 -0.000734875 0.000360666 60 8 0.001362886 -0.000441894 0.003064881 61 6 -0.000184108 0.000298662 -0.000427344 62 1 -0.000834788 -0.000064248 -0.000150272 63 1 -0.000134954 0.000221225 0.000424178 64 1 0.000676826 -0.000078990 -0.000054383 65 6 -0.002755464 -0.001475749 0.000444628 66 6 0.004233028 -0.010341576 -0.006977446 67 6 -0.007216152 0.003949395 0.000736556 68 6 0.000419559 0.004417841 0.000572080 69 6 0.002892290 0.001798573 0.001080591 70 1 -0.000894595 -0.000261540 0.000070137 71 1 0.003484342 0.001354661 -0.001103761 72 1 -0.001553222 -0.001409706 -0.001328838 73 1 0.000092827 -0.000149505 -0.000738617 74 1 0.000271562 0.000170160 0.002142960 75 8 0.000187623 0.002906295 0.002408513 76 8 -0.000864400 0.007788141 0.000992113 77 1 -0.005581621 -0.004623379 0.003843187 78 8 0.005009556 -0.005830714 0.003955816 79 1 0.004513043 0.000990869 -0.005096295 80 8 -0.000667749 -0.002837736 -0.000482164 81 1 -0.000254500 0.001560461 0.000257857 82 6 0.002463351 0.005047001 0.001482077 83 8 -0.000909716 -0.000970227 -0.001134598 84 8 -0.002477750 -0.004575522 0.000163397 85 1 0.001482900 0.001443694 -0.000285848 86 6 0.000522132 -0.000486936 0.000816560 87 1 -0.000277542 -0.000441035 -0.000072659 88 1 0.000416006 0.000309271 -0.000114477 89 1 -0.000501763 0.000397418 0.000318173 ------------------------------------------------------------------- Cartesian Forces: Max 0.010341576 RMS 0.002270712 Leave Link 716 at Thu Mar 27 12:37:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010273010 RMS 0.001791546 Search for a local minimum. Step number 32 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17915D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 32 31 DE= 5.62D-03 DEPred=-1.26D-03 R=-4.45D+00 Trust test=-4.45D+00 RLast= 2.29D+00 DXMaxT set to 1.32D-01 ITU= -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 ITU= 0 1 1 0 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82818. Iteration 1 RMS(Cart)= 0.29473778 RMS(Int)= 0.04415530 Iteration 2 RMS(Cart)= 0.09062695 RMS(Int)= 0.02480486 Iteration 3 RMS(Cart)= 0.01548728 RMS(Int)= 0.00933821 Iteration 4 RMS(Cart)= 0.00913747 RMS(Int)= 0.00058465 Iteration 5 RMS(Cart)= 0.00055943 RMS(Int)= 0.00020804 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020804 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020804 ITry= 1 IFail=0 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 1.32D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53320 0.00043 0.00063 0.00000 0.00064 2.53383 R2 2.60882 -0.00118 -0.00192 0.00000 -0.00192 2.60690 R3 2.84562 -0.00025 0.00099 0.00000 0.00099 2.84661 R4 2.89907 -0.00114 -0.00036 0.00000 -0.00036 2.89871 R5 2.05910 0.00181 0.00141 0.00000 0.00141 2.06051 R6 2.70459 0.00058 -0.00276 0.00000 -0.00275 2.70183 R7 2.67469 -0.00277 0.00223 0.00000 0.00223 2.67692 R8 2.91176 0.00015 0.00049 0.00000 0.00049 2.91225 R9 2.07284 0.00100 0.00030 0.00000 0.00030 2.07314 R10 2.65792 -0.00081 0.00181 0.00000 0.00181 2.65973 R11 2.84930 -0.00025 -0.00090 0.00000 -0.00090 2.84840 R12 2.07353 0.00071 0.00133 0.00000 0.00133 2.07486 R13 2.68251 0.00067 0.00059 0.00000 0.00059 2.68311 R14 2.04783 0.00060 0.00072 0.00000 0.00072 2.04855 R15 2.72664 -0.00356 -0.00255 0.00000 -0.00255 2.72408 R16 1.83497 0.00040 0.00092 0.00000 0.00092 1.83589 R17 1.83570 -0.00005 -0.00006 0.00000 -0.00006 1.83563 R18 2.55765 -0.00101 -0.00208 0.00000 -0.00208 2.55557 R19 2.28145 0.00384 0.00198 0.00000 0.00198 2.28343 R20 2.71897 -0.00068 -0.00111 0.00000 -0.00111 2.71785 R21 2.06150 0.00067 0.00078 0.00000 0.00078 2.06228 R22 2.06439 0.00047 0.00088 0.00000 0.00088 2.06527 R23 2.05921 0.00105 0.00132 0.00000 0.00132 2.06053 R24 2.89709 0.00513 -0.00487 0.00000 -0.00474 2.89235 R25 2.06949 0.00111 0.00235 0.00000 0.00235 2.07184 R26 2.69352 0.00165 0.00183 0.00000 0.00154 2.69506 R27 2.88967 0.00155 0.00237 0.00000 0.00237 2.89204 R28 2.92130 0.00366 -0.00613 0.00000 -0.00620 2.91510 R29 2.05379 0.00175 0.00580 0.00000 0.00580 2.05959 R30 2.64836 0.00220 0.00639 0.00000 0.00602 2.65437 R31 2.72276 -0.00036 -0.00721 0.00000 -0.00721 2.71555 R32 2.90239 0.00222 0.01110 0.00000 0.01123 2.91363 R33 2.07312 0.00112 0.00067 0.00000 0.00067 2.07379 R34 2.66513 0.00381 0.00628 0.00000 0.00628 2.67141 R35 2.97349 -0.00862 0.00293 0.00000 0.00333 2.97683 R36 2.07351 0.00012 0.00064 0.00000 0.00064 2.07415 R37 2.68575 -0.00333 -0.00794 0.00000 -0.00794 2.67781 R38 2.05874 0.00155 0.00188 0.00000 0.00188 2.06062 R39 2.70452 0.00077 0.00474 0.00000 0.00474 2.70926 R40 1.84980 0.00161 0.00140 0.00000 0.00140 1.85119 R41 1.84104 -0.00182 -0.00099 0.00000 -0.00099 1.84005 R42 2.52200 0.00201 -0.00027 0.00000 -0.00027 2.52173 R43 2.28606 0.00096 0.00151 0.00000 0.00151 2.28757 R44 1.85982 -0.00059 -0.00008 0.00000 -0.00008 1.85974 R45 2.89579 0.00045 0.00073 0.00000 0.00074 2.89653 R46 2.07438 0.00058 0.00077 0.00000 0.00077 2.07516 R47 2.69990 0.00012 -0.00176 0.00000 -0.00176 2.69814 R48 2.87862 -0.00082 -0.00197 0.00000 -0.00197 2.87665 R49 2.93385 0.00153 0.00204 0.00000 0.00203 2.93588 R50 2.06395 0.00091 0.00085 0.00000 0.00085 2.06480 R51 2.70172 -0.00274 -0.00461 0.00000 -0.00462 2.69710 R52 2.65018 0.00111 0.00366 0.00000 0.00366 2.65384 R53 2.90473 -0.00011 0.00149 0.00000 0.00149 2.90622 R54 2.07273 0.00103 0.00130 0.00000 0.00130 2.07403 R55 2.67258 0.00036 0.00101 0.00000 0.00101 2.67359 R56 2.98123 -0.00177 -0.00346 0.00000 -0.00345 2.97779 R57 2.06146 0.00106 0.00205 0.00000 0.00205 2.06351 R58 2.70001 0.00043 -0.00063 0.00000 -0.00063 2.69938 R59 2.05559 -0.00111 0.00013 0.00000 0.00013 2.05572 R60 2.70699 -0.00154 0.00027 0.00000 0.00027 2.70726 R61 1.84190 0.00140 0.00033 0.00000 0.00033 1.84223 R62 1.84482 -0.00022 0.00071 0.00000 0.00071 1.84553 R63 2.52999 -0.00009 -0.00283 0.00000 -0.00283 2.52716 R64 2.29298 0.00241 0.00245 0.00000 0.00245 2.29543 R65 2.72655 0.00029 0.00119 0.00000 0.00119 2.72774 R66 2.05728 0.00060 0.00075 0.00000 0.00075 2.05804 R67 2.06342 0.00049 0.00058 0.00000 0.00058 2.06400 R68 2.06185 0.00065 0.00092 0.00000 0.00092 2.06277 R69 2.94308 0.00420 0.00017 0.00000 0.00015 2.94323 R70 2.07168 0.00073 0.00037 0.00000 0.00037 2.07205 R71 2.66283 -0.00115 0.00034 0.00000 0.00032 2.66314 R72 2.91389 0.00125 -0.00167 0.00000 -0.00167 2.91222 R73 2.91432 0.00439 0.01301 0.00000 0.01303 2.92736 R74 2.07214 0.00137 -0.00046 0.00000 -0.00046 2.07167 R75 2.74403 -0.00287 -0.01065 0.00000 -0.01064 2.73339 R76 2.57957 0.00783 0.01061 0.00000 0.01061 2.59019 R77 2.91595 -0.00170 -0.00474 0.00000 -0.00473 2.91122 R78 2.06700 0.00352 0.00260 0.00000 0.00260 2.06960 R79 2.72514 -0.00922 -0.00736 0.00000 -0.00736 2.71777 R80 2.90579 -0.00129 0.00046 0.00000 0.00046 2.90625 R81 2.06536 0.00209 0.00237 0.00000 0.00237 2.06773 R82 2.67690 -0.00073 -0.00264 0.00000 -0.00264 2.67426 R83 2.06897 0.00061 0.00092 0.00000 0.00092 2.06989 R84 1.85424 -0.00496 -0.00335 0.00000 -0.00335 1.85089 R85 1.82122 0.00587 0.00370 0.00000 0.00370 1.82492 R86 1.84898 -0.00007 -0.00187 0.00000 -0.00187 1.84711 R87 2.52057 -0.00025 0.00076 0.00000 0.00076 2.52133 R88 2.30128 0.00179 0.00033 0.00000 0.00033 2.30161 R89 2.72038 0.00093 0.00164 0.00000 0.00164 2.72202 R90 2.06322 0.00049 0.00043 0.00000 0.00043 2.06366 R91 2.06490 0.00043 0.00066 0.00000 0.00066 2.06556 R92 2.05675 0.00066 0.00093 0.00000 0.00093 2.05768 A1 2.16402 0.00043 0.00026 0.00000 0.00027 2.16428 A2 2.11030 -0.00010 -0.00214 0.00000 -0.00214 2.10816 A3 2.00830 -0.00034 0.00202 0.00000 0.00201 2.01031 A4 1.94582 -0.00044 0.00143 0.00000 0.00143 1.94726 A5 1.95015 0.00095 0.00965 0.00000 0.00965 1.95980 A6 1.87702 -0.00175 -0.01359 0.00000 -0.01359 1.86343 A7 1.84388 -0.00057 -0.00183 0.00000 -0.00182 1.84206 A8 1.91358 0.00146 0.00442 0.00000 0.00443 1.91801 A9 1.93399 0.00045 0.00039 0.00000 0.00038 1.93437 A10 1.92627 -0.00066 -0.00086 0.00000 -0.00084 1.92543 A11 1.85639 0.00071 0.00884 0.00000 0.00884 1.86523 A12 1.95453 -0.00097 -0.01221 0.00000 -0.01221 1.94233 A13 1.88301 0.00001 0.00491 0.00000 0.00491 1.88792 A14 1.98977 0.00115 -0.00210 0.00000 -0.00209 1.98768 A15 1.84567 -0.00018 0.00308 0.00000 0.00308 1.84874 A16 1.91483 -0.00003 0.00111 0.00000 0.00111 1.91593 A17 1.89055 0.00034 -0.00043 0.00000 -0.00043 1.89012 A18 1.96532 -0.00015 0.00018 0.00000 0.00018 1.96551 A19 1.91791 -0.00027 -0.00165 0.00000 -0.00165 1.91626 A20 1.95541 0.00008 0.00047 0.00000 0.00047 1.95588 A21 1.81634 0.00004 0.00014 0.00000 0.00014 1.81647 A22 2.14443 -0.00011 0.00087 0.00000 0.00088 2.14531 A23 2.07135 -0.00022 -0.00197 0.00000 -0.00197 2.06938 A24 2.06739 0.00033 0.00108 0.00000 0.00107 2.06847 A25 2.02837 -0.00086 0.00184 0.00000 0.00185 2.03022 A26 2.01330 0.00192 0.01438 0.00000 0.01438 2.02767 A27 1.88433 -0.00014 -0.00739 0.00000 -0.00739 1.87694 A28 1.88016 0.00012 0.00036 0.00000 0.00036 1.88052 A29 2.08939 -0.00035 0.00258 0.00000 0.00258 2.09197 A30 2.11224 -0.00067 -0.00389 0.00000 -0.00389 2.10835 A31 2.08145 0.00102 0.00121 0.00000 0.00121 2.08267 A32 2.14788 0.00097 0.00558 0.00000 0.00558 2.15345 A33 1.83305 0.00037 -0.00009 0.00000 -0.00009 1.83296 A34 1.95048 -0.00021 -0.00050 0.00000 -0.00050 1.94998 A35 1.93343 0.00010 0.00170 0.00000 0.00170 1.93513 A36 1.90798 0.00012 0.00031 0.00000 0.00031 1.90829 A37 1.92286 -0.00019 -0.00071 0.00000 -0.00071 1.92214 A38 1.91456 -0.00017 -0.00070 0.00000 -0.00070 1.91386 A39 1.84798 -0.00179 0.01671 0.00000 0.01676 1.86474 A40 1.95569 0.00067 -0.01313 0.00000 -0.01207 1.94362 A41 1.97585 0.00486 -0.00032 0.00000 -0.00096 1.97489 A42 1.92730 0.00038 0.00246 0.00000 0.00223 1.92953 A43 1.86945 -0.00067 0.00400 0.00000 0.00418 1.87363 A44 1.88569 -0.00344 -0.00864 0.00000 -0.00904 1.87666 A45 1.89937 0.00161 -0.00350 0.00000 -0.00368 1.89569 A46 1.96545 -0.00186 0.00701 0.00000 0.00788 1.97333 A47 1.98170 -0.00128 0.00081 0.00000 0.00055 1.98224 A48 1.85669 -0.00036 0.00900 0.00000 0.00888 1.86558 A49 1.80102 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0.03639 0.62607 D177 3.13186 -0.00072 0.00264 0.00000 0.00264 3.13450 D178 0.03393 0.00037 0.00225 0.00000 0.00225 0.03618 D179 3.06177 0.00041 0.02364 0.00000 0.02364 3.08541 D180 -1.13020 0.00002 0.02402 0.00000 0.02402 -1.10618 D181 0.97705 0.00012 0.02397 0.00000 0.02397 1.00102 D182 -2.46761 -0.00293 -0.00249 0.00000 -0.00249 -2.47009 D183 1.69539 0.00027 -0.00437 0.00000 -0.00438 1.69101 D184 -0.39502 -0.00007 -0.00448 0.00000 -0.00448 -0.39950 D185 1.79985 -0.00316 -0.00580 0.00000 -0.00581 1.79405 D186 -0.32034 0.00004 -0.00769 0.00000 -0.00770 -0.32803 D187 -2.41075 -0.00031 -0.00779 0.00000 -0.00780 -2.41855 D188 -0.46345 -0.00275 -0.00131 0.00000 -0.00131 -0.46476 D189 -2.58364 0.00045 -0.00320 0.00000 -0.00320 -2.58684 D190 1.60913 0.00010 -0.00330 0.00000 -0.00330 1.60583 D191 -0.79703 0.00032 0.01175 0.00000 0.01176 -0.78527 D192 -2.83401 0.00011 0.00726 0.00000 0.00725 -2.82676 D193 1.44397 0.00303 0.00488 0.00000 0.00488 1.44885 D194 2.44986 -0.00029 -0.05269 0.00000 -0.05269 2.39717 D195 -0.68772 -0.00326 -0.05803 0.00000 -0.05803 -0.74575 D196 -1.81112 0.00148 -0.04925 0.00000 -0.04925 -1.86038 D197 1.33447 -0.00149 -0.05459 0.00000 -0.05459 1.27988 D198 0.19003 0.00023 -0.04590 0.00000 -0.04590 0.14413 D199 -2.94756 -0.00274 -0.05124 0.00000 -0.05124 -2.99880 D200 1.48801 0.00209 0.06854 0.00000 0.06853 1.55654 D201 -0.63596 0.00120 0.07540 0.00000 0.07537 -0.56059 D202 -2.68525 -0.00010 0.05154 0.00000 0.05154 -2.63371 D203 -0.54226 0.00043 0.03915 0.00000 0.03915 -0.50311 D204 -2.66623 -0.00046 0.04602 0.00000 0.04599 -2.62024 D205 1.56766 -0.00176 0.02216 0.00000 0.02216 1.58983 D206 -2.65796 0.00295 0.05083 0.00000 0.05083 -2.60713 D207 1.50126 0.00206 0.05769 0.00000 0.05767 1.55893 D208 -0.54803 0.00076 0.03384 0.00000 0.03384 -0.51419 D209 1.27291 0.00033 -0.02848 0.00000 -0.02847 1.24444 D210 -0.78272 0.00024 -0.05659 0.00000 -0.05656 -0.83928 D211 -2.87341 0.00429 -0.03689 0.00000 -0.03688 -2.91028 D212 0.26219 0.00413 0.19401 0.00000 0.19402 0.45621 D213 2.39578 0.00479 0.19263 0.00000 0.19264 2.58842 D214 -1.82423 0.00166 0.19064 0.00000 0.19062 -1.63360 D215 -0.51363 -0.00068 -0.03219 0.00000 -0.03222 -0.54585 D216 1.52062 0.00007 -0.02944 0.00000 -0.02945 1.49117 D217 -2.75811 0.00051 -0.02096 0.00000 -0.02099 -2.77909 D218 1.60156 -0.00051 -0.03643 0.00000 -0.03643 1.56513 D219 -2.64738 0.00023 -0.03368 0.00000 -0.03366 -2.68104 D220 -0.64292 0.00067 -0.02520 0.00000 -0.02519 -0.66812 D221 -2.54951 -0.00445 -0.05617 0.00000 -0.05621 -2.60571 D222 -0.51526 -0.00370 -0.05342 0.00000 -0.05343 -0.56869 D223 1.48920 -0.00326 -0.04494 0.00000 -0.04497 1.44423 D224 -2.91249 -0.00005 -0.70872 0.00000 -0.70881 2.66188 D225 -0.80077 -0.00082 -0.70635 0.00000 -0.70627 -1.50704 D226 1.33159 -0.00285 -0.73091 0.00000 -0.73089 0.60070 D227 -1.12874 -0.00210 0.01832 0.00000 0.01833 -1.11041 D228 0.96453 0.00054 0.01689 0.00000 0.01690 0.98143 D229 3.05713 0.00050 0.01869 0.00000 0.01870 3.07583 D230 3.13410 -0.00275 0.01286 0.00000 0.01285 -3.13624 D231 -1.05582 -0.00011 0.01143 0.00000 0.01142 -1.04440 D232 1.03678 -0.00016 0.01323 0.00000 0.01322 1.05000 D233 1.09437 -0.00171 0.01847 0.00000 0.01846 1.11283 D234 -3.09555 0.00093 0.01704 0.00000 0.01703 -3.07852 D235 -1.00295 0.00089 0.01884 0.00000 0.01883 -0.98412 D236 1.19402 -0.00137 -0.08192 0.00000 -0.08190 1.11213 D237 -1.03727 -0.00097 -0.07261 0.00000 -0.07263 -1.10990 D238 -3.08765 -0.00047 -0.06885 0.00000 -0.06885 3.12668 D239 3.12286 -0.00125 -0.00007 0.00000 -0.00007 3.12279 D240 -0.02275 0.00174 0.00530 0.00000 0.00529 -0.01746 D241 -0.99949 -0.00009 0.00760 0.00000 0.00760 -0.99189 D242 1.10805 0.00015 0.00870 0.00000 0.00871 1.11676 D243 -3.09151 0.00001 0.00803 0.00000 0.00803 -3.08348 Item Value Threshold Converged? Maximum Force 0.010273 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 1.349337 0.001800 NO RMS Displacement 0.362589 0.001200 NO Predicted change in Energy=-2.212807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:37:40 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.328260 -0.613936 -0.234789 2 6 0 5.646029 0.070414 1.313827 3 6 0 6.375184 1.414497 1.435176 4 6 0 6.942537 1.840942 0.067247 5 6 0 7.550396 0.648952 -0.626755 6 1 0 7.216988 1.259214 2.121321 7 1 0 6.118920 2.243077 -0.537298 8 1 0 8.188966 0.820364 -1.485827 9 1 0 5.298547 -0.286135 2.283901 10 8 0 6.494422 -0.962952 0.807305 11 8 0 4.540532 0.281445 0.453594 12 8 0 5.557352 2.386610 2.041080 13 1 0 4.724343 2.420604 1.542309 14 8 0 7.856698 2.922607 0.168499 15 1 0 8.628292 2.612160 0.670332 16 6 0 7.965893 -1.769910 -0.960237 17 8 0 8.170212 -2.940170 -0.314023 18 8 0 8.279028 -1.673538 -2.123315 19 6 0 8.258138 -3.048911 1.117388 20 1 0 8.911040 -3.904843 1.296447 21 1 0 8.701629 -2.155689 1.564478 22 1 0 7.275485 -3.228567 1.554484 23 6 0 2.212156 -0.280745 0.881485 24 6 0 1.244947 -0.120069 -1.332827 25 6 0 1.995868 -1.451424 -1.540769 26 6 0 3.463401 -1.268510 -1.104751 27 6 0 3.571590 -0.783978 0.390238 28 1 0 1.615163 -1.166961 1.126942 29 1 0 2.006892 -1.655648 -2.618942 30 1 0 3.970360 -2.237057 -1.202820 31 1 0 3.888924 -1.609005 1.028736 32 1 0 1.534404 0.570048 -2.125168 33 8 0 1.557997 0.503691 -0.113844 34 8 0 -0.178813 -0.232369 -1.491845 35 8 0 1.432616 -2.527103 -0.816845 36 1 0 0.629578 -2.810461 -1.301067 37 8 0 4.001978 -0.313091 -2.002026 38 1 0 4.675404 0.185578 -1.506100 39 6 0 2.308068 0.570533 2.149654 40 8 0 1.543529 1.663806 2.180751 41 8 0 3.048960 0.258739 3.054778 42 6 0 -2.153876 0.386869 -0.324153 43 6 0 -3.821690 -1.036975 -1.216133 44 6 0 -3.081597 -2.142379 -0.413624 45 6 0 -1.554482 -2.062884 -0.577178 46 6 0 -0.988036 -0.607204 -0.369310 47 1 0 -2.705593 0.243093 0.614365 48 1 0 -3.408061 -3.110885 -0.813609 49 1 0 -1.130696 -2.729052 0.177149 50 1 0 -0.418213 -0.537498 0.554724 51 1 0 -4.077294 -1.388683 -2.218549 52 8 0 -3.011086 0.117405 -1.433734 53 8 0 -4.976525 -0.677509 -0.502450 54 8 0 -3.350617 -2.056994 0.972740 55 1 0 -4.310373 -2.200373 1.065893 56 8 0 -1.169402 -2.574294 -1.854144 57 1 0 -0.981939 -1.791799 -2.407612 58 6 0 -1.676266 1.832249 -0.329548 59 8 0 -2.369028 2.615561 -1.163166 60 8 0 -0.784479 2.233397 0.391053 61 6 0 -1.957134 3.998633 -1.195146 62 1 0 -2.578921 4.467037 -1.956752 63 1 0 -2.115868 4.464171 -0.219938 64 1 0 -0.901006 4.071382 -1.461283 65 6 0 -7.388910 -0.777647 -0.245753 66 6 0 -7.079877 1.456956 0.510741 67 6 0 -6.401192 1.957993 -0.788503 68 6 0 -6.334118 0.852021 -1.858845 69 6 0 -6.203912 -0.545115 -1.229359 70 1 0 -8.157754 -1.342282 -0.786440 71 1 0 -5.389048 2.303234 -0.552265 72 1 0 -7.290718 0.881603 -2.389224 73 1 0 -6.227515 -1.302319 -2.020467 74 1 0 -6.333341 1.024399 1.187065 75 8 0 -8.020104 0.417132 0.154435 76 8 0 -7.739863 2.467027 1.161052 77 1 0 -7.973184 3.114720 0.464364 78 8 0 -7.196657 3.054778 -1.270862 79 1 0 -6.634605 3.653522 -1.778991 80 8 0 -5.339434 1.115945 -2.830245 81 1 0 -4.467914 1.110991 -2.387708 82 6 0 -6.964205 -1.680167 0.928987 83 8 0 -7.430487 -1.243594 2.100378 84 8 0 -6.280619 -2.679262 0.795011 85 1 0 0.975606 1.713915 1.378585 86 6 0 -7.096343 -2.048196 3.247462 87 1 0 -7.442659 -3.074201 3.106282 88 1 0 -6.015222 -2.053316 3.408402 89 1 0 -7.604933 -1.577572 4.087402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326306 0.0223751 0.0215114 Leave Link 202 at Thu Mar 27 12:37:40 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7768.0665324350 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:37:40 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 732 738 740 741 741 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:37:42 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:37:42 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000451 0.007209 0.002038 Rot= 1.000000 0.000058 0.000084 -0.000176 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.002226 -0.037556 -0.008328 Rot= 0.999999 -0.000186 0.000399 0.000992 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.72D-01 Max alpha theta= 13.560 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 12:37:46 2014, MaxMem= 1048576000 cpu: 27.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96342898107 DIIS: error= 8.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96342898107 IErMin= 1 ErrMin= 8.34D-04 ErrMax= 8.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-04 BMatP= 8.58D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.112 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=8.86D-03 OVMax= 6.55D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.50D-05 CP: 1.00D+00 E= -2856.96377731732 Delta-E= -0.000348336251 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96377731732 IErMin= 1 ErrMin= 8.34D-04 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-04 BMatP= 8.58D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.478D+00 0.522D+00 Coeff-En: 0.312D+00 0.688D+00 Coeff: 0.476D+00 0.524D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=6.24D-03 DE=-3.48D-04 OVMax= 4.01D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 6.42D-01 E= -2856.96424712224 Delta-E= -0.000469804925 Rises=F Damp=F DIIS: error= 3.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96424712224 IErMin= 3 ErrMin= 3.58D-04 ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-05 BMatP= 7.44D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: 0.667D-01 0.270D+00 0.663D+00 Coeff-En: 0.000D+00 0.958D-01 0.904D+00 Coeff: 0.664D-01 0.270D+00 0.664D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.67D-03 DE=-4.70D-04 OVMax= 1.43D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.16D-06 CP: 1.00D+00 7.25D-01 6.96D-01 E= -2856.96431553034 Delta-E= -0.000068408102 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96431553034 IErMin= 4 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-06 BMatP= 9.72D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.813D-02 0.103D+00 0.333D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.812D-02 0.103D+00 0.333D+00 0.557D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=3.92D-04 DE=-6.84D-05 OVMax= 5.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96413116699 Delta-E= 0.000184363353 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96413116699 IErMin= 1 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-06 BMatP= 8.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=3.92D-04 DE= 1.84D-04 OVMax= 6.99D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -2856.96413189061 Delta-E= -0.000000723623 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96413189061 IErMin= 1 ErrMin= 7.59D-05 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-06 BMatP= 8.73D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.514D+00 0.486D+00 Coeff-En: 0.465D+00 0.535D+00 Coeff: 0.514D+00 0.486D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=5.96D-04 DE=-7.24D-07 OVMax= 7.92D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.49D-06 CP: 1.00D+00 9.74D-01 E= -2856.96413644178 Delta-E= -0.000004551164 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96413644178 IErMin= 3 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 8.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.949D-02 0.373D+00 0.617D+00 Coeff: 0.949D-02 0.373D+00 0.617D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.39D-04 DE=-4.55D-06 OVMax= 3.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.50D-07 CP: 1.00D+00 9.93D-01 6.32D-01 E= -2856.96413892719 Delta-E= -0.000002485414 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96413892719 IErMin= 4 ErrMin= 9.98D-06 ErrMax= 9.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 3.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02 0.217D+00 0.375D+00 0.413D+00 Coeff: -0.472D-02 0.217D+00 0.375D+00 0.413D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=4.22D-05 DE=-2.49D-06 OVMax= 3.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 9.93D-01 6.40D-01 4.73D-01 E= -2856.96413901061 Delta-E= -0.000000083419 Rises=F Damp=F DIIS: error= 8.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96413901061 IErMin= 5 ErrMin= 8.87D-07 ErrMax= 8.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.938D-01 0.163D+00 0.204D+00 0.542D+00 Coeff: -0.261D-02 0.938D-01 0.163D+00 0.204D+00 0.542D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=4.74D-06 DE=-8.34D-08 OVMax= 8.14D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 9.94D-01 6.39D-01 4.79D-01 7.62D-01 E= -2856.96413901164 Delta-E= -0.000000001028 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96413901164 IErMin= 6 ErrMin= 4.28D-07 ErrMax= 4.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.314D-01 0.545D-01 0.750D-01 0.324D+00 0.516D+00 Coeff: -0.102D-02 0.314D-01 0.545D-01 0.750D-01 0.324D+00 0.516D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.99D-06 DE=-1.03D-09 OVMax= 4.04D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 9.94D-01 6.39D-01 4.82D-01 8.09D-01 CP: 7.31D-01 E= -2856.96413901205 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96413901205 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-11 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-03 0.613D-02 0.106D-01 0.177D-01 0.123D+00 0.315D+00 Coeff-Com: 0.528D+00 Coeff: -0.266D-03 0.613D-02 0.106D-01 0.177D-01 0.123D+00 0.315D+00 Coeff: 0.528D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.87D-09 MaxDP=7.02D-07 DE=-4.07D-10 OVMax= 1.16D-06 SCF Done: E(RB3LYP) = -2856.96413901 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0086 KE= 2.832511710198D+03 PE=-2.222796606859D+04 EE= 8.770423686945D+03 Leave Link 502 at Thu Mar 27 12:40:40 2014, MaxMem= 1048576000 cpu: 1385.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:40:41 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:40:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:41:35 2014, MaxMem= 1048576000 cpu: 436.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.59226544D+00-1.61894072D-01 3.82123208D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395935 -0.000095196 0.000423518 2 6 -0.000317881 0.000780697 -0.000423855 3 6 -0.000484575 0.000201666 0.000412470 4 6 -0.000379117 -0.000639011 0.000204678 5 6 -0.000129715 0.000377447 -0.000064477 6 1 0.000384739 -0.000013636 0.000271817 7 1 -0.000203343 0.000273634 -0.000365126 8 1 0.000272718 -0.000075285 -0.000162163 9 1 0.000010980 -0.000136781 0.000381707 10 8 0.000309588 -0.000174789 -0.000578330 11 8 0.001224782 -0.002556203 -0.000172570 12 8 0.000639441 0.000152575 -0.000525493 13 1 -0.000155872 -0.000291392 0.000380879 14 8 0.000365882 0.000320788 -0.000018176 15 1 -0.000059333 -0.000026570 0.000011387 16 6 -0.000559560 -0.001327976 0.001703631 17 8 0.000022725 0.001185321 0.000660657 18 8 0.000469883 0.000401568 -0.001708303 19 6 0.000398271 -0.000124812 -0.001122868 20 1 0.000102905 -0.000329872 0.000180240 21 1 -0.000052811 0.000227871 0.000098060 22 1 -0.000478230 -0.000044862 0.000260151 23 6 -0.000888853 -0.002521984 0.000871624 24 6 -0.001969729 0.000715222 -0.001705346 25 6 0.003110865 0.000957361 0.002445553 26 6 -0.002660345 0.002950478 -0.000679485 27 6 -0.000409267 0.002527128 -0.002327308 28 1 -0.000636612 -0.000880970 -0.000214250 29 1 -0.000608776 -0.000664531 -0.000470163 30 1 0.000991770 0.000029120 -0.000102166 31 1 0.001028150 -0.000202703 0.000133622 32 1 0.000202031 0.000865403 -0.000414716 33 8 0.000730179 0.001686704 0.000433792 34 8 0.000887426 -0.001100634 0.000064138 35 8 0.000884791 -0.001618684 0.000278074 36 1 -0.001340366 -0.000543386 0.000662303 37 8 0.000036464 -0.001100799 0.001524954 38 1 -0.000182567 -0.001039120 -0.000369483 39 6 0.004065914 0.001929422 -0.002469633 40 8 -0.002254868 -0.001204492 0.001095681 41 8 -0.001963684 -0.000457359 0.001819215 42 6 -0.002012551 0.000791180 0.000971910 43 6 0.001209024 0.001134675 -0.000011806 44 6 -0.000023939 0.000471736 0.000406685 45 6 -0.000965039 0.000584870 0.000237663 46 6 0.000494607 -0.000220149 -0.001829635 47 1 0.000271210 -0.000317750 0.000462226 48 1 0.000230125 -0.000631793 -0.000071052 49 1 0.000556600 -0.000033342 0.000280866 50 1 -0.000694179 -0.000015211 0.000313275 51 1 -0.000324526 0.000163923 -0.000424919 52 8 -0.000404356 -0.000807310 -0.000724672 53 8 -0.000072153 0.001621204 -0.000884441 54 8 0.001492171 0.000130753 -0.000325484 55 1 -0.001042184 -0.000257458 0.000716023 56 8 0.000339207 0.000445470 -0.000510214 57 1 0.000262693 -0.000140975 0.000221139 58 6 0.000561577 -0.000583926 -0.001792246 59 8 -0.000234192 -0.000017577 0.000142738 60 8 0.000160354 -0.000113543 0.001468250 61 6 0.000069446 0.000015282 -0.000013739 62 1 -0.000355754 0.000088463 -0.000139713 63 1 -0.000067783 0.000122869 0.000225721 64 1 0.000312425 -0.000009055 -0.000069425 65 6 -0.001743577 -0.000876962 -0.000135837 66 6 -0.000529707 -0.002548492 -0.003488128 67 6 -0.002018139 0.002205394 -0.001872532 68 6 -0.000114666 0.000014209 0.001107861 69 6 0.001761123 0.000593314 0.000136536 70 1 -0.000526198 -0.000005845 0.000017026 71 1 0.001433361 0.000482525 0.000524502 72 1 -0.000348998 0.000011407 -0.000324092 73 1 0.000101379 -0.000220833 -0.000332785 74 1 -0.000001879 0.000243571 0.000620452 75 8 0.000377656 0.000969090 0.001008462 76 8 -0.000197923 0.002035100 0.000657573 77 1 -0.001068703 -0.001191122 0.001435403 78 8 0.000494041 -0.002572562 0.003045159 79 1 0.001926683 -0.000386326 -0.001939939 80 8 0.000523936 -0.000368445 -0.000625888 81 1 -0.000021520 0.000332245 0.000266297 82 6 0.002284986 0.003099880 0.001018262 83 8 -0.000646347 -0.000710188 -0.000658037 84 8 -0.001965415 -0.002780448 0.000116920 85 1 0.000460644 0.000995640 -0.000113751 86 6 0.000197200 -0.000293173 0.000393427 87 1 -0.000152747 -0.000208958 -0.000030041 88 1 0.000241117 0.000152784 -0.000078321 89 1 -0.000237157 0.000194496 0.000178083 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065914 RMS 0.001042625 Leave Link 716 at Thu Mar 27 12:41:35 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003965364 RMS 0.000736983 Search for a local minimum. Step number 33 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73698D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 33 ITU= 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 ITU= 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00246 0.00323 0.00425 0.00431 Eigenvalues --- 0.00503 0.00523 0.00579 0.00595 0.00727 Eigenvalues --- 0.00816 0.00875 0.00960 0.01044 0.01170 Eigenvalues --- 0.01203 0.01272 0.01281 0.01367 0.01406 Eigenvalues --- 0.01440 0.01478 0.01514 0.01532 0.01542 Eigenvalues --- 0.01552 0.01574 0.01616 0.01704 0.01768 Eigenvalues --- 0.01876 0.01990 0.02052 0.02187 0.02207 Eigenvalues --- 0.02250 0.02336 0.02497 0.02776 0.03005 Eigenvalues --- 0.03034 0.03252 0.03328 0.03660 0.03701 Eigenvalues --- 0.03741 0.03946 0.04022 0.04156 0.04310 Eigenvalues --- 0.04493 0.04515 0.04591 0.04712 0.04786 Eigenvalues --- 0.04844 0.04908 0.04964 0.04986 0.05024 Eigenvalues --- 0.05150 0.05199 0.05228 0.05264 0.05267 Eigenvalues --- 0.05368 0.05471 0.05586 0.05653 0.05830 Eigenvalues --- 0.05856 0.05946 0.06076 0.06194 0.06398 Eigenvalues --- 0.06492 0.06617 0.06765 0.06814 0.06981 Eigenvalues --- 0.07013 0.07166 0.07200 0.07256 0.07358 Eigenvalues --- 0.07478 0.07575 0.07723 0.07789 0.07823 Eigenvalues --- 0.08185 0.08448 0.08839 0.09302 0.09349 Eigenvalues --- 0.09638 0.10025 0.10096 0.10223 0.10253 Eigenvalues --- 0.10457 0.10687 0.10697 0.10720 0.11282 Eigenvalues --- 0.11632 0.12056 0.12903 0.13175 0.13255 Eigenvalues --- 0.14257 0.15659 0.15745 0.15878 0.15926 Eigenvalues --- 0.15960 0.15966 0.15982 0.15995 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16011 0.16024 Eigenvalues --- 0.16029 0.16043 0.16075 0.16145 0.16190 Eigenvalues --- 0.16334 0.16592 0.16774 0.17516 0.17635 Eigenvalues --- 0.17855 0.17974 0.18202 0.18788 0.18977 Eigenvalues --- 0.19235 0.19621 0.19733 0.20233 0.20478 Eigenvalues --- 0.20825 0.20903 0.21692 0.22325 0.22908 Eigenvalues --- 0.23247 0.23728 0.23967 0.24637 0.24889 Eigenvalues --- 0.24988 0.24998 0.25038 0.25076 0.25197 Eigenvalues --- 0.25226 0.25757 0.25999 0.26292 0.26396 Eigenvalues --- 0.26670 0.26890 0.27166 0.27445 0.27469 Eigenvalues --- 0.27716 0.27915 0.27957 0.28043 0.28151 Eigenvalues --- 0.28610 0.29766 0.30243 0.30364 0.30421 Eigenvalues --- 0.30474 0.30496 0.30552 0.30651 0.30681 Eigenvalues --- 0.30730 0.30789 0.30847 0.30906 0.30966 Eigenvalues --- 0.31009 0.31043 0.31055 0.31091 0.31104 Eigenvalues --- 0.31441 0.31614 0.31674 0.31708 0.31780 Eigenvalues --- 0.31806 0.31822 0.31898 0.31944 0.31957 Eigenvalues --- 0.31963 0.32379 0.32521 0.33482 0.33994 Eigenvalues --- 0.34357 0.34850 0.37566 0.38539 0.38847 Eigenvalues --- 0.39615 0.40174 0.40547 0.40699 0.40810 Eigenvalues --- 0.40973 0.41245 0.41581 0.41732 0.41775 Eigenvalues --- 0.41974 0.42770 0.43088 0.43443 0.43533 Eigenvalues --- 0.43682 0.43838 0.44278 0.44622 0.44740 Eigenvalues --- 0.45398 0.46105 0.47358 0.50324 0.51859 Eigenvalues --- 0.52396 0.52640 0.53321 0.53373 0.53472 Eigenvalues --- 0.53619 0.53796 0.53841 0.53909 0.54146 Eigenvalues --- 0.54197 0.54271 0.55076 0.59538 0.62642 Eigenvalues --- 0.68532 0.86199 0.88831 0.89498 0.90469 Eigenvalues --- 1.11753 RFO step: Lambda=-8.13019106D-04 EMin= 8.49305840D-04 Quartic linear search produced a step of 0.21012. Iteration 1 RMS(Cart)= 0.05612720 RMS(Int)= 0.00042831 Iteration 2 RMS(Cart)= 0.00109416 RMS(Int)= 0.00003871 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00003871 ITry= 1 IFail=0 DXMaxC= 2.70D-01 DCOld= 1.00D+10 DXMaxT= 1.32D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53383 0.00016 -0.00003 -0.00004 -0.00007 2.53376 R2 2.60690 -0.00053 0.00008 -0.00013 -0.00005 2.60686 R3 2.84661 -0.00005 -0.00004 -0.00031 -0.00035 2.84626 R4 2.89871 0.00023 0.00002 0.00029 0.00031 2.89902 R5 2.06051 0.00038 -0.00006 -0.00012 -0.00018 2.06033 R6 2.70183 0.00014 0.00012 -0.00065 -0.00052 2.70131 R7 2.67692 -0.00028 -0.00010 0.00048 0.00038 2.67731 R8 2.91225 0.00020 -0.00002 0.00055 0.00053 2.91278 R9 2.07314 0.00047 -0.00001 0.00044 0.00043 2.07357 R10 2.65973 -0.00044 -0.00008 0.00022 0.00014 2.65987 R11 2.84840 -0.00007 0.00004 -0.00011 -0.00007 2.84832 R12 2.07486 0.00045 -0.00006 0.00049 0.00043 2.07529 R13 2.68311 0.00042 -0.00003 0.00057 0.00054 2.68365 R14 2.04855 0.00028 -0.00003 0.00016 0.00013 2.04868 R15 2.72408 -0.00078 0.00011 -0.00059 -0.00048 2.72360 R16 1.83589 -0.00007 -0.00004 0.00003 -0.00001 1.83587 R17 1.83563 -0.00003 0.00000 -0.00011 -0.00010 1.83553 R18 2.55557 -0.00075 0.00009 -0.00048 -0.00039 2.55518 R19 2.28343 0.00180 -0.00009 0.00057 0.00049 2.28392 R20 2.71785 -0.00057 0.00005 -0.00057 -0.00053 2.71733 R21 2.06228 0.00035 -0.00003 0.00036 0.00033 2.06261 R22 2.06527 0.00020 -0.00004 0.00007 0.00003 2.06531 R23 2.06053 0.00054 -0.00006 0.00050 0.00044 2.06097 R24 2.89235 0.00136 0.00024 0.00170 0.00198 2.89433 R25 2.07184 0.00101 -0.00010 0.00064 0.00053 2.07237 R26 2.69506 0.00114 -0.00014 0.00275 0.00261 2.69767 R27 2.89204 0.00099 -0.00010 0.00091 0.00081 2.89285 R28 2.91510 0.00107 0.00025 0.00128 0.00156 2.91666 R29 2.05959 0.00090 -0.00025 0.00080 0.00055 2.06013 R30 2.65437 0.00092 -0.00036 0.00197 0.00166 2.65604 R31 2.71555 -0.00035 0.00031 0.00024 0.00055 2.71610 R32 2.91363 -0.00193 -0.00046 -0.00430 -0.00484 2.90878 R33 2.07379 0.00058 -0.00003 0.00043 0.00041 2.07419 R34 2.67141 0.00231 -0.00027 0.00153 0.00125 2.67266 R35 2.97683 -0.00164 -0.00004 0.00022 0.00014 2.97697 R36 2.07415 0.00044 -0.00003 0.00031 0.00029 2.07443 R37 2.67781 -0.00223 0.00035 -0.00101 -0.00067 2.67715 R38 2.06062 0.00053 -0.00008 0.00053 0.00044 2.06107 R39 2.70926 -0.00012 -0.00021 -0.00067 -0.00088 2.70838 R40 1.85119 0.00093 -0.00006 0.00035 0.00029 1.85148 R41 1.84005 -0.00085 0.00004 -0.00031 -0.00027 1.83978 R42 2.52173 0.00088 0.00001 0.00038 0.00040 2.52212 R43 2.28757 0.00028 -0.00007 0.00026 0.00019 2.28777 R44 1.85974 -0.00012 0.00000 -0.00003 -0.00003 1.85971 R45 2.89653 0.00036 -0.00003 0.00002 -0.00002 2.89651 R46 2.07516 0.00030 -0.00003 0.00022 0.00019 2.07534 R47 2.69814 -0.00011 0.00008 0.00018 0.00025 2.69839 R48 2.87665 -0.00033 0.00009 -0.00035 -0.00027 2.87638 R49 2.93588 0.00086 -0.00009 -0.00009 -0.00018 2.93570 R50 2.06480 0.00041 -0.00004 0.00026 0.00022 2.06502 R51 2.69710 -0.00118 0.00020 -0.00019 0.00000 2.69710 R52 2.65384 0.00029 -0.00016 0.00005 -0.00010 2.65374 R53 2.90622 -0.00007 -0.00006 -0.00036 -0.00043 2.90579 R54 2.07403 0.00051 -0.00006 0.00044 0.00038 2.07441 R55 2.67359 0.00029 -0.00004 0.00045 0.00040 2.67399 R56 2.97779 -0.00106 0.00015 -0.00121 -0.00106 2.97673 R57 2.06351 0.00043 -0.00009 0.00035 0.00026 2.06377 R58 2.69938 0.00031 0.00003 -0.00012 -0.00009 2.69929 R59 2.05572 -0.00010 -0.00001 0.00003 0.00003 2.05575 R60 2.70726 -0.00051 -0.00001 -0.00027 -0.00028 2.70698 R61 1.84223 0.00113 -0.00001 0.00054 0.00052 1.84275 R62 1.84553 -0.00019 -0.00003 -0.00025 -0.00028 1.84525 R63 2.52716 0.00017 0.00012 0.00033 0.00046 2.52762 R64 2.29543 0.00095 -0.00011 0.00035 0.00024 2.29567 R65 2.72774 0.00020 -0.00005 0.00004 -0.00002 2.72772 R66 2.05804 0.00034 -0.00003 0.00034 0.00030 2.05834 R67 2.06400 0.00026 -0.00003 0.00023 0.00020 2.06421 R68 2.06277 0.00032 -0.00004 0.00026 0.00022 2.06299 R69 2.94323 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0.00640 -0.00205 0.45416 D213 2.58842 0.00113 -0.00840 0.00599 -0.00241 2.58601 D214 -1.63360 0.00010 -0.00831 0.00457 -0.00375 -1.63735 D215 -0.54585 -0.00063 0.00140 -0.00002 0.00138 -0.54447 D216 1.49117 -0.00013 0.00128 0.00078 0.00206 1.49323 D217 -2.77909 -0.00005 0.00091 0.00126 0.00217 -2.77692 D218 1.56513 -0.00045 0.00159 -0.00171 -0.00012 1.56500 D219 -2.68104 0.00006 0.00147 -0.00092 0.00056 -2.68048 D220 -0.66812 0.00014 0.00110 -0.00043 0.00067 -0.66745 D221 -2.60571 -0.00112 0.00244 -0.00375 -0.00130 -2.60701 D222 -0.56869 -0.00061 0.00233 -0.00295 -0.00062 -0.56931 D223 1.44423 -0.00053 0.00195 -0.00247 -0.00051 1.44372 D224 2.66188 0.00114 0.03088 0.00171 0.03259 2.69448 D225 -1.50704 0.00083 0.03081 0.00263 0.03343 -1.47361 D226 0.60070 0.00048 0.03187 0.00081 0.03268 0.63338 D227 -1.11041 -0.00101 -0.00080 0.00395 0.00315 -1.10726 D228 0.98143 0.00043 -0.00073 0.00420 0.00347 0.98489 D229 3.07583 0.00028 -0.00081 0.00457 0.00376 3.07959 D230 -3.13624 -0.00120 -0.00056 0.00267 0.00211 -3.13413 D231 -1.04440 0.00025 -0.00050 0.00293 0.00243 -1.04197 D232 1.05000 0.00009 -0.00058 0.00330 0.00272 1.05272 D233 1.11283 -0.00116 -0.00081 0.00202 0.00121 1.11404 D234 -3.07852 0.00029 -0.00074 0.00228 0.00153 -3.07699 D235 -0.98412 0.00013 -0.00082 0.00265 0.00182 -0.98229 D236 1.11213 -0.00025 0.00358 -0.01152 -0.00795 1.10418 D237 -1.10990 -0.00012 0.00316 -0.00922 -0.00606 -1.11596 D238 3.12668 -0.00029 0.00300 -0.01020 -0.00720 3.11949 D239 3.12279 -0.00087 0.00000 -0.00868 -0.00866 3.11413 D240 -0.01746 0.00116 -0.00023 0.01220 0.01196 -0.00550 D241 -0.99189 -0.00002 -0.00033 0.00082 0.00049 -0.99140 D242 1.11676 0.00008 -0.00038 0.00090 0.00052 1.11727 D243 -3.08348 0.00001 -0.00035 0.00078 0.00043 -3.08305 Item Value Threshold Converged? Maximum Force 0.003965 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.269859 0.001800 NO RMS Displacement 0.056114 0.001200 NO Predicted change in Energy=-4.277989D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:41:36 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.326404 -0.624254 -0.221813 2 6 0 5.642847 0.044931 1.331159 3 6 0 6.398134 1.368974 1.504089 4 6 0 6.994261 1.827724 0.158719 5 6 0 7.579507 0.645469 -0.570401 6 1 0 7.227801 1.172858 2.194904 7 1 0 6.190655 2.275531 -0.441046 8 1 0 8.231327 0.830271 -1.416736 9 1 0 5.277452 -0.335254 2.285442 10 8 0 6.475884 -0.988824 0.801267 11 8 0 4.550554 0.302259 0.466338 12 8 0 5.595535 2.339714 2.132319 13 1 0 4.766856 2.406330 1.629657 14 8 0 7.937350 2.878466 0.311303 15 1 0 8.692074 2.526499 0.811277 16 6 0 7.947602 -1.769441 -0.977607 17 8 0 8.128299 -2.961233 -0.365019 18 8 0 8.282687 -1.640207 -2.131612 19 6 0 8.199665 -3.115352 1.062863 20 1 0 8.840659 -3.984248 1.222524 21 1 0 8.647906 -2.241628 1.542599 22 1 0 7.209962 -3.296940 1.483526 23 6 0 2.200167 -0.244749 0.844558 24 6 0 1.243537 -0.084985 -1.369483 25 6 0 2.002787 -1.415099 -1.560551 26 6 0 3.467849 -1.206804 -1.136832 27 6 0 3.566226 -0.745764 0.366322 28 1 0 1.597808 -1.132838 1.070631 29 1 0 2.008371 -1.637273 -2.635429 30 1 0 3.997154 -2.161282 -1.254505 31 1 0 3.870611 -1.583511 0.994886 32 1 0 1.525703 0.599422 -2.169766 33 8 0 1.562419 0.548787 -0.156175 34 8 0 -0.180296 -0.208450 -1.522080 35 8 0 1.456019 -2.488581 -0.819633 36 1 0 0.652958 -2.788070 -1.294328 37 8 0 3.980678 -0.227540 -2.022858 38 1 0 4.654639 0.270808 -1.527615 39 6 0 2.268856 0.591109 2.125206 40 8 0 1.508374 1.687609 2.150652 41 8 0 2.963727 0.251722 3.056658 42 6 0 -2.159026 0.413135 -0.359269 43 6 0 -3.817103 -1.048136 -1.205794 44 6 0 -3.057952 -2.128982 -0.387961 45 6 0 -1.533464 -2.034378 -0.565282 46 6 0 -0.982656 -0.568981 -0.390562 47 1 0 -2.701752 0.284072 0.586716 48 1 0 -3.375222 -3.109637 -0.765674 49 1 0 -1.095376 -2.680428 0.198514 50 1 0 -0.412653 -0.474584 0.531182 51 1 0 -4.079760 -1.422756 -2.198164 52 8 0 -3.021369 0.109923 -1.456264 53 8 0 -4.967942 -0.685840 -0.487211 54 8 0 -3.316404 -2.019448 0.998932 55 1 0 -4.273920 -2.171144 1.104071 56 8 0 -1.149630 -2.563954 -1.835143 57 1 0 -0.971568 -1.789750 -2.402930 58 6 0 -1.693405 1.861756 -0.398325 59 8 0 -2.399560 2.623717 -1.240835 60 8 0 -0.803702 2.284862 0.312442 61 6 0 -2.001703 4.010027 -1.299158 62 1 0 -2.633844 4.459310 -2.063984 63 1 0 -2.158022 4.490482 -0.330699 64 1 0 -0.948209 4.088699 -1.574376 65 6 0 -7.379633 -0.800798 -0.209104 66 6 0 -7.067916 1.441394 0.520403 67 6 0 -6.407516 1.932090 -0.792086 68 6 0 -6.346554 0.814123 -1.850313 69 6 0 -6.202647 -0.573903 -1.204808 70 1 0 -8.152894 -1.370318 -0.738582 71 1 0 -5.394217 2.284688 -0.570972 72 1 0 -7.308475 0.832472 -2.371796 73 1 0 -6.226967 -1.341913 -1.985594 74 1 0 -6.310870 1.015001 1.189281 75 8 0 -8.009935 0.396458 0.185620 76 8 0 -7.720304 2.454396 1.173922 77 1 0 -7.963199 3.098537 0.477411 78 8 0 -7.211954 3.020321 -1.278404 79 1 0 -6.664282 3.599352 -1.823765 80 8 0 -5.362572 1.072616 -2.834172 81 1 0 -4.488084 1.083702 -2.397561 82 6 0 -6.946965 -1.693838 0.970720 83 8 0 -7.405018 -1.246311 2.141260 84 8 0 -6.282238 -2.706140 0.839646 85 1 0 0.975959 1.763026 1.326434 86 6 0 -7.073184 -2.046535 3.292051 87 1 0 -7.428075 -3.070762 3.158564 88 1 0 -5.991427 -2.059112 3.449078 89 1 0 -7.575080 -1.566626 4.130948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1320796 0.0223616 0.0215360 Leave Link 202 at Thu Mar 27 12:41:36 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7765.3757194323 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:41:36 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 728 734 735 739 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:41:38 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:41:39 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000745 0.003928 0.001597 Rot= 1.000000 -0.000523 0.000061 -0.000246 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86221955379 Leave Link 401 at Thu Mar 27 12:41:44 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95253096809 DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95253096809 IErMin= 1 ErrMin= 1.89D-03 ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-03 BMatP= 6.65D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.346 Goal= None Shift= 0.000 GapD= 1.346 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.64D-04 MaxDP=1.33D-02 OVMax= 1.40D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.64D-04 CP: 1.00D+00 E= -2856.96459796786 Delta-E= -0.012066999769 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96459796786 IErMin= 2 ErrMin= 2.52D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 6.65D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.507D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.506D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=2.70D-03 DE=-1.21D-02 OVMax= 3.59D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.17D-05 CP: 1.00D+00 1.07D+00 E= -2856.96452090050 Delta-E= 0.000077067356 Rises=F Damp=F DIIS: error= 4.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96459796786 IErMin= 2 ErrMin= 2.52D-04 ErrMax= 4.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-04 BMatP= 1.55D-04 IDIUse=3 WtCom= 3.14D-01 WtEn= 6.86D-01 Coeff-Com: -0.494D-01 0.671D+00 0.378D+00 Coeff-En: 0.000D+00 0.601D+00 0.399D+00 Coeff: -0.155D-01 0.623D+00 0.392D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=2.41D-03 DE= 7.71D-05 OVMax= 3.57D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.08D+00 3.76D-01 E= -2856.96477488913 Delta-E= -0.000253988626 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96477488913 IErMin= 4 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.182D-01 0.204D+00 0.234D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.411D-01 0.959D+00 Coeff: -0.182D-01 0.203D+00 0.233D+00 0.582D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=5.85D-04 DE=-2.54D-04 OVMax= 9.40D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96457700562 Delta-E= 0.000197883506 Rises=F Damp=F DIIS: error= 7.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96457700562 IErMin= 1 ErrMin= 7.39D-05 ErrMax= 7.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-06 BMatP= 9.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=5.85D-04 DE= 1.98D-04 OVMax= 5.74D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.96457791754 Delta-E= -0.000000911919 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96457791754 IErMin= 1 ErrMin= 7.39D-05 ErrMax= 8.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 9.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D+00 0.490D+00 Coeff: 0.510D+00 0.490D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=4.22D-04 DE=-9.12D-07 OVMax= 6.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.40D-06 CP: 1.00D+00 9.69D-01 E= -2856.96458352875 Delta-E= -0.000005611213 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96458352875 IErMin= 3 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 9.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-01 0.330D+00 0.631D+00 Coeff: 0.385D-01 0.330D+00 0.631D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.17D-04 DE=-5.61D-06 OVMax= 3.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.86D-07 CP: 1.00D+00 9.87D-01 6.75D-01 E= -2856.96458517486 Delta-E= -0.000001646102 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96458517486 IErMin= 4 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-02 0.189D+00 0.419D+00 0.397D+00 Coeff: -0.545D-02 0.189D+00 0.419D+00 0.397D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=5.42D-05 DE=-1.65D-06 OVMax= 7.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 9.89D-01 6.87D-01 4.23D-01 E= -2856.96458544294 Delta-E= -0.000000268086 Rises=F Damp=F DIIS: error= 9.88D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96458544294 IErMin= 5 ErrMin= 9.88D-07 ErrMax= 9.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.947D-01 0.211D+00 0.210D+00 0.488D+00 Coeff: -0.338D-02 0.947D-01 0.211D+00 0.210D+00 0.488D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=5.05D-06 DE=-2.68D-07 OVMax= 7.98D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 1.00D+00 9.89D-01 6.88D-01 4.27D-01 7.45D-01 E= -2856.96458544485 Delta-E= -0.000000001904 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96458544485 IErMin= 6 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.923D-03 0.217D-01 0.489D-01 0.512D-01 0.240D+00 0.640D+00 Coeff: -0.923D-03 0.217D-01 0.489D-01 0.512D-01 0.240D+00 0.640D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.88D-06 DE=-1.90D-09 OVMax= 4.35D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 9.89D-01 6.88D-01 4.29D-01 7.93D-01 CP: 8.45D-01 E= -2856.96458544478 Delta-E= 0.000000000069 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96458544485 IErMin= 7 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-04-0.473D-03-0.626D-03 0.123D-02 0.856D-01 0.438D+00 Coeff-Com: 0.476D+00 Coeff: -0.914D-04-0.473D-03-0.626D-03 0.123D-02 0.856D-01 0.438D+00 Coeff: 0.476D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.45D-06 DE= 6.91D-11 OVMax= 2.28D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.59D-09 CP: 1.00D+00 9.89D-01 6.88D-01 4.29D-01 8.02D-01 CP: 8.91D-01 5.75D-01 E= -2856.96458544555 Delta-E= -0.000000000773 Rises=F Damp=F DIIS: error= 5.46D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96458544555 IErMin= 8 ErrMin= 5.46D-08 ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 8.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-04-0.253D-02-0.548D-02-0.462D-02 0.237D-01 0.180D+00 Coeff-Com: 0.265D+00 0.544D+00 Coeff: 0.427D-04-0.253D-02-0.548D-02-0.462D-02 0.237D-01 0.180D+00 Coeff: 0.265D+00 0.544D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=3.60D-07 DE=-7.73D-10 OVMax= 5.40D-07 SCF Done: E(RB3LYP) = -2856.96458545 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832488019100D+03 PE=-2.222250745841D+04 EE= 8.767679134427D+03 Leave Link 502 at Thu Mar 27 12:44:55 2014, MaxMem= 1048576000 cpu: 1518.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:44:55 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:44:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:45:50 2014, MaxMem= 1048576000 cpu: 435.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.54328903D+00-2.08715665D-01-5.68035358D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733862 -0.000196188 0.000194138 2 6 -0.000815536 0.001047187 -0.001046606 3 6 -0.000363438 0.000188818 0.000372165 4 6 -0.000595622 -0.000605716 0.000035145 5 6 -0.000102861 0.000360215 -0.000005031 6 1 0.000294196 -0.000067723 0.000218086 7 1 -0.000089980 0.000118835 -0.000234111 8 1 0.000183097 -0.000058662 -0.000150878 9 1 -0.000066322 -0.000148379 0.000737120 10 8 0.000321806 -0.000217492 -0.000372632 11 8 0.000319188 -0.001520180 -0.001068042 12 8 0.000479448 -0.000052049 -0.000457899 13 1 -0.000112286 -0.000356347 0.000260321 14 8 0.000285144 0.000208774 0.000038159 15 1 0.000078941 0.000078497 0.000023624 16 6 0.001224811 -0.000652077 0.001868588 17 8 -0.000295711 0.000844507 0.000436915 18 8 -0.000335185 0.000186887 -0.001614784 19 6 0.000138863 -0.000124529 -0.000926199 20 1 0.000030566 -0.000243405 0.000100202 21 1 -0.000007932 0.000172744 0.000064621 22 1 -0.000360267 -0.000046941 0.000268683 23 6 0.000181449 -0.000733187 0.001537692 24 6 -0.002106291 0.000362603 -0.000549661 25 6 0.002281085 0.000808222 -0.000368688 26 6 -0.001595041 0.001835482 0.000954484 27 6 0.000097750 0.001193873 -0.001856953 28 1 0.000140831 -0.000346005 -0.000086618 29 1 -0.000625835 -0.000358629 -0.000505538 30 1 0.000982985 0.000082620 0.000393919 31 1 -0.000001952 -0.000752351 -0.000213134 32 1 0.000318209 0.000438419 -0.000038477 33 8 0.000227346 0.001492123 -0.000005996 34 8 0.000875603 -0.000912707 0.000390510 35 8 0.001039289 -0.001263975 0.000045132 36 1 -0.001302316 -0.000219231 0.000570790 37 8 0.000265580 -0.000373174 0.002063422 38 1 0.000036872 -0.001057584 -0.000163312 39 6 0.002169584 0.000360555 -0.001218925 40 8 -0.001829970 -0.000128167 0.000391112 41 8 -0.000519271 -0.000024746 0.000280366 42 6 -0.001461850 0.000584521 0.000664231 43 6 0.000846565 0.001191996 -0.000287970 44 6 0.000072273 0.000284243 0.000136123 45 6 -0.000336413 0.000605355 0.000107528 46 6 0.000125264 -0.000308323 -0.001088533 47 1 0.000259813 -0.000214473 0.000344011 48 1 0.000160245 -0.000434018 -0.000070442 49 1 0.000450225 -0.000072764 0.000220085 50 1 -0.000653336 0.000171558 0.000124218 51 1 -0.000276172 0.000116437 -0.000318478 52 8 -0.000095449 -0.000731069 -0.000399197 53 8 -0.000400939 0.000598928 -0.000084031 54 8 0.000816248 -0.000037397 -0.000186912 55 1 -0.000420339 -0.000141042 0.000452839 56 8 -0.000176224 -0.000139428 -0.000542068 57 1 0.000256842 -0.000026597 0.000195482 58 6 0.000057899 0.000039073 -0.000631415 59 8 -0.000087241 -0.000268716 -0.000111058 60 8 0.000340711 -0.000408380 0.000877912 61 6 0.000021254 0.000093045 -0.000065928 62 1 -0.000281468 0.000045933 -0.000070008 63 1 -0.000054614 0.000072023 0.000165307 64 1 0.000234142 -0.000009001 -0.000058814 65 6 -0.001128910 -0.000502974 -0.000173147 66 6 -0.000312288 -0.002774210 -0.003444043 67 6 -0.002021976 0.002385823 -0.001936787 68 6 -0.000262349 0.000130064 0.000870279 69 6 0.001223867 0.000634924 -0.000020119 70 1 -0.000236901 -0.000142555 0.000054473 71 1 0.001382024 0.000429423 0.000513809 72 1 -0.000302975 0.000048821 -0.000225445 73 1 0.000080948 -0.000183834 -0.000230551 74 1 0.000002218 0.000358456 0.000509330 75 8 0.000455079 0.001035120 0.000943757 76 8 -0.000218834 0.002452524 0.000112078 77 1 -0.001175241 -0.001170126 0.001495877 78 8 0.000203852 -0.002723851 0.003878105 79 1 0.002047146 -0.000493597 -0.001980019 80 8 0.000310683 -0.000304687 -0.000543339 81 1 0.000092216 0.000173631 0.000027568 82 6 0.000503956 0.001396699 0.000578770 83 8 -0.000138912 -0.000107220 -0.000416464 84 8 -0.000554146 -0.001203953 -0.000277513 85 1 0.000496283 0.000357321 0.000147684 86 6 0.000157330 -0.000287358 0.000360792 87 1 -0.000118986 -0.000128042 -0.000051232 88 1 0.000172761 0.000116955 -0.000042124 89 1 -0.000167248 0.000169829 0.000113667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878105 RMS 0.000814157 Leave Link 716 at Thu Mar 27 12:45:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004335694 RMS 0.000585973 Search for a local minimum. Step number 34 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58597D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 DE= -4.46D-04 DEPred=-4.28D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.2117D-01 6.1756D-01 Trust test= 1.04D+00 RLast= 2.06D-01 DXMaxT set to 2.21D-01 ITU= 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 ITU= 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00076 0.00247 0.00326 0.00423 0.00451 Eigenvalues --- 0.00505 0.00522 0.00573 0.00609 0.00738 Eigenvalues --- 0.00816 0.00884 0.00994 0.01043 0.01181 Eigenvalues --- 0.01208 0.01273 0.01281 0.01367 0.01400 Eigenvalues --- 0.01421 0.01477 0.01503 0.01532 0.01542 Eigenvalues --- 0.01556 0.01575 0.01618 0.01702 0.01825 Eigenvalues --- 0.01926 0.01988 0.02103 0.02190 0.02208 Eigenvalues --- 0.02250 0.02333 0.02514 0.02691 0.03007 Eigenvalues --- 0.03042 0.03272 0.03386 0.03649 0.03701 Eigenvalues --- 0.03733 0.03849 0.04020 0.04172 0.04309 Eigenvalues --- 0.04486 0.04529 0.04593 0.04711 0.04789 Eigenvalues --- 0.04834 0.04908 0.04970 0.05004 0.05047 Eigenvalues --- 0.05144 0.05199 0.05220 0.05243 0.05263 Eigenvalues --- 0.05331 0.05466 0.05585 0.05653 0.05758 Eigenvalues --- 0.05854 0.06017 0.06140 0.06232 0.06406 Eigenvalues --- 0.06506 0.06610 0.06736 0.06818 0.06961 Eigenvalues --- 0.07024 0.07144 0.07236 0.07285 0.07354 Eigenvalues --- 0.07472 0.07574 0.07659 0.07785 0.07873 Eigenvalues --- 0.08151 0.08689 0.08887 0.09289 0.09369 Eigenvalues --- 0.09628 0.10003 0.10093 0.10223 0.10253 Eigenvalues --- 0.10401 0.10688 0.10697 0.10717 0.11265 Eigenvalues --- 0.11618 0.12086 0.12853 0.13068 0.13300 Eigenvalues --- 0.14411 0.15657 0.15766 0.15879 0.15948 Eigenvalues --- 0.15963 0.15967 0.15980 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16029 Eigenvalues --- 0.16039 0.16047 0.16089 0.16132 0.16186 Eigenvalues --- 0.16400 0.16732 0.16791 0.17473 0.17576 Eigenvalues --- 0.17811 0.17983 0.18203 0.18798 0.19003 Eigenvalues --- 0.19243 0.19636 0.19755 0.20297 0.20480 Eigenvalues --- 0.20794 0.20943 0.21717 0.22305 0.22911 Eigenvalues --- 0.23299 0.23712 0.24086 0.24637 0.24872 Eigenvalues --- 0.24989 0.25005 0.25037 0.25075 0.25187 Eigenvalues --- 0.25291 0.25738 0.25954 0.26340 0.26386 Eigenvalues --- 0.26676 0.26943 0.27196 0.27371 0.27507 Eigenvalues --- 0.27730 0.27915 0.27950 0.28099 0.28183 Eigenvalues --- 0.28409 0.29775 0.30106 0.30361 0.30417 Eigenvalues --- 0.30480 0.30497 0.30555 0.30650 0.30692 Eigenvalues --- 0.30750 0.30789 0.30863 0.30910 0.30965 Eigenvalues --- 0.31010 0.31043 0.31062 0.31091 0.31185 Eigenvalues --- 0.31344 0.31561 0.31664 0.31772 0.31796 Eigenvalues --- 0.31804 0.31830 0.31900 0.31943 0.31957 Eigenvalues --- 0.31965 0.32369 0.32590 0.33482 0.33974 Eigenvalues --- 0.34396 0.34833 0.37575 0.38477 0.38834 Eigenvalues --- 0.39622 0.40127 0.40421 0.40693 0.40777 Eigenvalues --- 0.40951 0.41265 0.41580 0.41689 0.41772 Eigenvalues --- 0.41973 0.42775 0.43098 0.43388 0.43458 Eigenvalues --- 0.43671 0.43832 0.44278 0.44681 0.44760 Eigenvalues --- 0.45275 0.46114 0.47335 0.50790 0.51812 Eigenvalues --- 0.52409 0.52642 0.53322 0.53377 0.53451 Eigenvalues --- 0.53578 0.53793 0.53847 0.53871 0.54032 Eigenvalues --- 0.54148 0.54264 0.55080 0.59650 0.62650 Eigenvalues --- 0.67491 0.85855 0.88797 0.89333 0.90431 Eigenvalues --- 1.04404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-2.10974220D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 4.46D-04 SmlDif= 1.00D-05 RMS Error= 0.1032277484D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.09067 -0.09067 Iteration 1 RMS(Cart)= 0.07750325 RMS(Int)= 0.00139378 Iteration 2 RMS(Cart)= 0.00246705 RMS(Int)= 0.00002855 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00002846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002846 ITry= 1 IFail=0 DXMaxC= 3.98D-01 DCOld= 1.00D+10 DXMaxT= 2.21D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53376 0.00011 -0.00001 -0.00001 -0.00001 2.53375 R2 2.60686 -0.00039 0.00000 -0.00038 -0.00039 2.60647 R3 2.84626 -0.00003 -0.00003 -0.00020 -0.00024 2.84602 R4 2.89902 -0.00021 0.00003 -0.00015 -0.00012 2.89890 R5 2.06033 0.00072 -0.00002 0.00112 0.00110 2.06143 R6 2.70131 0.00020 -0.00005 0.00235 0.00230 2.70361 R7 2.67731 -0.00086 0.00003 -0.00236 -0.00233 2.67498 R8 2.91278 0.00008 0.00005 0.00039 0.00044 2.91322 R9 2.07357 0.00037 0.00004 0.00078 0.00082 2.07439 R10 2.65987 -0.00058 0.00001 -0.00137 -0.00136 2.65851 R11 2.84832 -0.00013 -0.00001 0.00011 0.00011 2.84843 R12 2.07529 0.00024 0.00004 0.00030 0.00034 2.07562 R13 2.68365 0.00046 0.00005 0.00014 0.00019 2.68384 R14 2.04868 0.00022 0.00001 0.00021 0.00022 2.04890 R15 2.72360 -0.00125 -0.00004 -0.00062 -0.00066 2.72294 R16 1.83587 -0.00006 0.00000 -0.00057 -0.00057 1.83530 R17 1.83553 0.00004 -0.00001 -0.00001 -0.00002 1.83551 R18 2.55518 -0.00062 -0.00004 -0.00060 -0.00064 2.55454 R19 2.28392 0.00147 0.00004 0.00075 0.00079 2.28471 R20 2.71733 -0.00048 -0.00005 -0.00100 -0.00105 2.71628 R21 2.06261 0.00023 0.00003 0.00025 0.00028 2.06289 R22 2.06531 0.00016 0.00000 0.00043 0.00044 2.06574 R23 2.06097 0.00044 0.00004 0.00051 0.00055 2.06152 R24 2.89433 0.00009 0.00018 -0.00196 -0.00178 2.89255 R25 2.07237 0.00018 0.00005 -0.00021 -0.00017 2.07221 R26 2.69767 0.00102 0.00024 0.00140 0.00169 2.69936 R27 2.89285 -0.00001 0.00007 -0.00114 -0.00107 2.89178 R28 2.91666 0.00124 0.00014 0.00233 0.00248 2.91914 R29 2.06013 0.00039 0.00005 0.00002 0.00007 2.06020 R30 2.65604 0.00098 0.00015 0.00146 0.00167 2.65770 R31 2.71610 -0.00021 0.00005 -0.00175 -0.00170 2.71440 R32 2.90878 -0.00045 -0.00044 -0.00640 -0.00687 2.90191 R33 2.07419 0.00056 0.00004 0.00106 0.00109 2.07528 R34 2.67266 0.00155 0.00011 0.00042 0.00053 2.67319 R35 2.97697 -0.00289 0.00001 -0.00270 -0.00275 2.97422 R36 2.07443 0.00036 0.00003 0.00128 0.00131 2.07574 R37 2.67715 -0.00207 -0.00006 -0.00135 -0.00142 2.67573 R38 2.06107 0.00045 0.00004 0.00044 0.00048 2.06155 R39 2.70838 -0.00011 -0.00008 -0.00099 -0.00107 2.70731 R40 1.85148 0.00086 0.00003 0.00016 0.00019 1.85167 R41 1.83978 -0.00060 -0.00002 -0.00101 -0.00104 1.83874 R42 2.52212 0.00096 0.00004 0.00120 0.00123 2.52336 R43 2.28777 -0.00008 0.00002 -0.00021 -0.00020 2.28757 R44 1.85971 -0.00036 0.00000 -0.00089 -0.00089 1.85882 R45 2.89651 0.00017 0.00000 -0.00010 -0.00011 2.89640 R46 2.07534 0.00019 0.00002 0.00059 0.00061 2.07595 R47 2.69839 -0.00002 0.00002 0.00033 0.00035 2.69874 R48 2.87638 -0.00035 -0.00002 -0.00071 -0.00074 2.87564 R49 2.93570 0.00089 -0.00002 0.00339 0.00337 2.93908 R50 2.06502 0.00031 0.00002 0.00051 0.00053 2.06555 R51 2.69710 -0.00105 0.00000 -0.00075 -0.00075 2.69635 R52 2.65374 0.00035 -0.00001 0.00031 0.00030 2.65404 R53 2.90579 -0.00002 -0.00004 0.00008 0.00005 2.90584 R54 2.07441 0.00036 0.00003 0.00050 0.00053 2.07494 R55 2.67399 0.00018 0.00004 -0.00010 -0.00006 2.67393 R56 2.97673 -0.00058 -0.00010 -0.00191 -0.00201 2.97471 R57 2.06377 0.00038 0.00002 0.00071 0.00073 2.06451 R58 2.69929 0.00039 -0.00001 -0.00002 -0.00003 2.69925 R59 2.05575 -0.00022 0.00000 0.00005 0.00005 2.05580 R60 2.70698 -0.00013 -0.00003 0.00002 0.00000 2.70697 R61 1.84275 0.00048 0.00005 0.00048 0.00053 1.84328 R62 1.84525 -0.00009 -0.00003 -0.00028 -0.00031 1.84494 R63 2.52762 0.00014 0.00004 0.00130 0.00134 2.52896 R64 2.29567 0.00062 0.00002 -0.00029 -0.00027 2.29540 R65 2.72772 0.00017 0.00000 -0.00011 -0.00012 2.72761 R66 2.05834 0.00023 0.00003 0.00043 0.00046 2.05880 R67 2.06421 0.00018 0.00002 0.00036 0.00038 2.06459 R68 2.06299 0.00024 0.00002 0.00026 0.00028 2.06327 R69 2.94470 0.00130 0.00013 0.00247 0.00260 2.94731 R70 2.07236 0.00021 0.00003 0.00033 0.00036 2.07272 R71 2.66345 0.00015 0.00003 -0.00038 -0.00035 2.66310 R72 2.91331 0.00019 0.00010 0.00001 0.00011 2.91342 R73 2.92727 0.00026 -0.00001 -0.00092 -0.00093 2.92634 R74 2.07210 0.00017 0.00004 0.00041 0.00045 2.07255 R75 2.73284 -0.00102 -0.00005 0.00100 0.00095 2.73379 R76 2.59028 0.00238 0.00001 -0.00139 -0.00139 2.58890 R77 2.91129 -0.00052 0.00001 -0.00027 -0.00027 2.91102 R78 2.07008 0.00152 0.00004 0.00084 0.00088 2.07097 R79 2.71744 -0.00434 -0.00003 -0.00127 -0.00130 2.71614 R80 2.90551 -0.00064 -0.00007 -0.00132 -0.00139 2.90412 R81 2.06800 0.00037 0.00002 0.00031 0.00034 2.06833 R82 2.67449 0.00061 0.00002 0.00107 0.00109 2.67558 R83 2.07014 0.00029 0.00002 0.00046 0.00048 2.07062 R84 1.85062 -0.00154 -0.00002 -0.00075 -0.00078 1.84984 R85 1.82497 0.00198 0.00000 -0.00022 -0.00022 1.82475 R86 1.84718 0.00010 0.00001 0.00039 0.00039 1.84757 R87 2.52139 -0.00006 0.00001 -0.00056 -0.00056 2.52083 R88 2.30190 0.00073 0.00003 0.00083 0.00086 2.30275 R89 2.72199 0.00039 0.00000 0.00046 0.00046 2.72245 R90 2.06388 0.00016 0.00002 0.00023 0.00025 2.06413 R91 2.06579 0.00016 0.00002 0.00021 0.00023 2.06602 R92 2.05794 0.00024 0.00002 0.00032 0.00035 2.05829 A1 2.16454 0.00012 0.00002 0.00080 0.00082 2.16536 A2 2.10796 -0.00002 -0.00002 -0.00012 -0.00014 2.10782 A3 2.01031 -0.00011 0.00000 -0.00066 -0.00066 2.00964 A4 1.94689 -0.00011 -0.00003 -0.00062 -0.00065 1.94624 A5 1.95954 0.00015 -0.00002 -0.00277 -0.00279 1.95675 A6 1.86672 -0.00025 0.00030 0.00450 0.00479 1.87152 A7 1.84168 -0.00003 -0.00003 0.00120 0.00117 1.84285 A8 1.91689 0.00040 -0.00010 0.00002 -0.00008 1.91681 A9 1.93303 -0.00015 -0.00012 -0.00249 -0.00261 1.93042 A10 1.92718 -0.00023 0.00016 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0.00026 0.00053 0.00271 0.00324 -2.47121 D174 2.70584 0.00069 -0.00010 0.01205 0.01195 2.71779 D175 -1.47927 0.00081 -0.00022 0.01019 0.00996 -1.46930 D176 0.62345 0.00012 -0.00024 0.01077 0.01054 0.63399 D177 3.13012 -0.00020 -0.00040 0.00220 0.00180 3.13192 D178 0.04026 0.00009 0.00037 0.00003 0.00040 0.04066 D179 3.08635 0.00016 0.00009 -0.00266 -0.00258 3.08378 D180 -1.10535 0.00002 0.00008 -0.00314 -0.00306 -1.10841 D181 1.00192 0.00007 0.00008 -0.00298 -0.00290 0.99902 D182 -2.48001 -0.00069 -0.00090 -0.00184 -0.00274 -2.48275 D183 1.68373 0.00011 -0.00066 -0.00167 -0.00233 1.68140 D184 -0.40771 0.00007 -0.00074 -0.00075 -0.00150 -0.40921 D185 1.78586 -0.00087 -0.00074 -0.00518 -0.00592 1.77994 D186 -0.33359 -0.00006 -0.00050 -0.00501 -0.00551 -0.33910 D187 -2.42503 -0.00011 -0.00059 -0.00409 -0.00468 -2.42971 D188 -0.47423 -0.00068 -0.00086 -0.00158 -0.00244 -0.47667 D189 -2.59368 0.00013 -0.00062 -0.00141 -0.00203 -2.59571 D190 1.59807 0.00009 -0.00070 -0.00050 -0.00120 1.59687 D191 -0.78193 0.00027 0.00030 0.00253 0.00284 -0.77909 D192 -2.82309 -0.00001 0.00033 -0.00117 -0.00083 -2.82393 D193 1.45485 0.00057 0.00054 -0.00228 -0.00173 1.45312 D194 2.39601 -0.00022 -0.00011 -0.01186 -0.01196 2.38405 D195 -0.76741 -0.00084 -0.00196 -0.01058 -0.01254 -0.77995 D196 -1.86004 0.00026 0.00003 -0.01002 -0.00999 -1.87003 D197 1.25973 -0.00036 -0.00183 -0.00874 -0.01057 1.24916 D198 0.14182 0.00005 -0.00021 -0.00782 -0.00803 0.13379 D199 -3.02160 -0.00057 -0.00207 -0.00654 -0.00861 -3.03021 D200 1.55009 0.00044 -0.00058 -0.01164 -0.01222 1.53787 D201 -0.56575 0.00033 -0.00047 -0.01058 -0.01105 -0.57680 D202 -2.63853 0.00027 -0.00044 -0.01045 -0.01088 -2.64941 D203 -0.50753 0.00015 -0.00040 -0.00769 -0.00809 -0.51562 D204 -2.62337 0.00004 -0.00028 -0.00663 -0.00691 -2.63028 D205 1.58703 -0.00003 -0.00025 -0.00650 -0.00675 1.58028 D206 -2.61378 0.00026 -0.00060 -0.01322 -0.01383 -2.62761 D207 1.55357 0.00015 -0.00049 -0.01216 -0.01265 1.54092 D208 -0.51922 0.00009 -0.00046 -0.01203 -0.01248 -0.53170 D209 1.24669 -0.00013 0.00020 0.00596 0.00617 1.25286 D210 -0.83502 0.00003 0.00039 0.00941 0.00980 -0.82522 D211 -2.90481 0.00124 0.00050 0.01142 0.01192 -2.89288 D212 0.45416 0.00120 -0.00019 -0.03442 -0.03460 0.41956 D213 2.58601 0.00102 -0.00022 -0.03591 -0.03613 2.54988 D214 -1.63735 0.00023 -0.00034 -0.03821 -0.03855 -1.67590 D215 -0.54447 -0.00043 0.00013 0.00238 0.00251 -0.54196 D216 1.49323 -0.00011 0.00019 0.00229 0.00248 1.49571 D217 -2.77692 -0.00007 0.00020 -0.00032 -0.00013 -2.77705 D218 1.56500 -0.00027 -0.00001 -0.00001 -0.00002 1.56498 D219 -2.68048 0.00005 0.00005 -0.00010 -0.00005 -2.68054 D220 -0.66745 0.00009 0.00006 -0.00271 -0.00265 -0.67011 D221 -2.60701 -0.00063 -0.00012 0.00626 0.00615 -2.60087 D222 -0.56931 -0.00031 -0.00006 0.00617 0.00611 -0.56320 D223 1.44372 -0.00027 -0.00005 0.00355 0.00351 1.44723 D224 2.69448 0.00099 0.00296 0.15953 0.16249 2.85697 D225 -1.47361 0.00077 0.00303 0.15595 0.15897 -1.31464 D226 0.63338 0.00062 0.00296 0.16174 0.16471 0.79809 D227 -1.10726 -0.00037 0.00029 0.00517 0.00545 -1.10181 D228 0.98489 0.00018 0.00031 0.00438 0.00469 0.98958 D229 3.07959 0.00019 0.00034 0.00413 0.00446 3.08405 D230 -3.13413 -0.00047 0.00019 0.00603 0.00623 -3.12790 D231 -1.04197 0.00008 0.00022 0.00524 0.00546 -1.03651 D232 1.05272 0.00009 0.00025 0.00499 0.00524 1.05796 D233 1.11404 -0.00034 0.00011 0.00733 0.00744 1.12148 D234 -3.07699 0.00021 0.00014 0.00653 0.00667 -3.07032 D235 -0.98229 0.00022 0.00017 0.00628 0.00645 -0.97585 D236 1.10418 -0.00015 -0.00072 0.01207 0.01135 1.11553 D237 -1.11596 -0.00004 -0.00055 0.00956 0.00901 -1.10695 D238 3.11949 -0.00011 -0.00065 0.00979 0.00914 3.12863 D239 3.11413 -0.00022 -0.00079 0.00449 0.00370 3.11783 D240 -0.00550 0.00041 0.00108 0.00321 0.00429 -0.00120 D241 -0.99140 -0.00002 0.00004 -0.00273 -0.00269 -0.99409 D242 1.11727 0.00007 0.00005 -0.00220 -0.00215 1.11512 D243 -3.08305 0.00001 0.00004 -0.00247 -0.00243 -3.08548 Item Value Threshold Converged? Maximum Force 0.004336 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.397698 0.001800 NO RMS Displacement 0.077242 0.001200 NO Predicted change in Energy=-2.671056D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:45:50 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.287372 -0.658619 -0.251664 2 6 0 5.665699 0.031353 1.357078 3 6 0 6.482125 1.315224 1.552971 4 6 0 7.065600 1.792125 0.208101 5 6 0 7.583732 0.609686 -0.569977 6 1 0 7.319905 1.058874 2.214333 7 1 0 6.269393 2.293007 -0.358993 8 1 0 8.224740 0.793031 -1.424993 9 1 0 5.303222 -0.361200 2.308129 10 8 0 6.445486 -1.019889 0.779421 11 8 0 4.569383 0.354914 0.522126 12 8 0 5.743244 2.299043 2.235103 13 1 0 4.903977 2.419307 1.761398 14 8 0 8.057282 2.795689 0.370817 15 1 0 8.803120 2.397917 0.849302 16 6 0 7.846460 -1.804832 -1.052789 17 8 0 8.000756 -3.017147 -0.474986 18 8 0 8.144507 -1.660960 -2.215628 19 6 0 8.103792 -3.210571 0.945602 20 1 0 8.709668 -4.110595 1.066178 21 1 0 8.603410 -2.369534 1.433455 22 1 0 7.118691 -3.359360 1.390036 23 6 0 2.203017 -0.159528 0.863311 24 6 0 1.239851 -0.024645 -1.350060 25 6 0 2.016744 -1.346826 -1.535793 26 6 0 3.475703 -1.107320 -1.120795 27 6 0 3.565631 -0.670205 0.388500 28 1 0 1.604178 -1.046394 1.102715 29 1 0 2.015367 -1.577558 -2.609472 30 1 0 4.038091 -2.040733 -1.258708 31 1 0 3.843656 -1.526251 1.004948 32 1 0 1.510152 0.658458 -2.155586 33 8 0 1.559863 0.623389 -0.143579 34 8 0 -0.181692 -0.168742 -1.497374 35 8 0 1.494327 -2.425370 -0.784199 36 1 0 0.684225 -2.731357 -1.242713 37 8 0 3.943826 -0.095003 -1.993119 38 1 0 4.672249 0.356174 -1.532023 39 6 0 2.280270 0.689353 2.134190 40 8 0 1.513081 1.782074 2.154611 41 8 0 2.983044 0.362936 3.064214 42 6 0 -2.171956 0.426336 -0.339347 43 6 0 -3.801779 -1.057704 -1.192580 44 6 0 -3.030817 -2.124201 -0.363643 45 6 0 -1.506901 -2.009339 -0.533994 46 6 0 -0.979213 -0.535897 -0.365282 47 1 0 -2.717492 0.285544 0.603719 48 1 0 -3.330641 -3.112211 -0.737235 49 1 0 -1.062899 -2.644514 0.236040 50 1 0 -0.414842 -0.426714 0.558328 51 1 0 -4.052270 -1.440377 -2.185331 52 8 0 -3.021013 0.109980 -1.443214 53 8 0 -4.964325 -0.707410 -0.486690 54 8 0 -3.293452 -2.011256 1.022156 55 1 0 -4.248056 -2.180995 1.128765 56 8 0 -1.108718 -2.538799 -1.799458 57 1 0 -0.937009 -1.764761 -2.369144 58 6 0 -1.727275 1.881279 -0.371679 59 8 0 -2.442334 2.636609 -1.213778 60 8 0 -0.844609 2.312447 0.342763 61 6 0 -2.062704 4.028145 -1.267412 62 1 0 -2.697679 4.470651 -2.034183 63 1 0 -2.230145 4.504270 -0.298446 64 1 0 -1.008975 4.121670 -1.537623 65 6 0 -7.377037 -0.847331 -0.218236 66 6 0 -7.084508 1.411078 0.462102 67 6 0 -6.431890 1.883196 -0.860475 68 6 0 -6.356408 0.740843 -1.891155 69 6 0 -6.196222 -0.629151 -1.213512 70 1 0 -8.142766 -1.437251 -0.736600 71 1 0 -5.423243 2.254443 -0.646415 72 1 0 -7.318560 0.735695 -2.412881 73 1 0 -6.206027 -1.415260 -1.976765 74 1 0 -6.321242 0.999395 1.133513 75 8 0 -8.019141 0.352318 0.148556 76 8 0 -7.738070 2.428714 1.105634 77 1 0 -7.960258 3.079167 0.408654 78 8 0 -7.254413 2.948747 -1.364403 79 1 0 -6.761368 3.439327 -2.034218 80 8 0 -5.376810 0.988946 -2.882863 81 1 0 -4.501158 1.012345 -2.448615 82 6 0 -6.937452 -1.708842 0.982370 83 8 0 -7.392646 -1.234244 2.142984 84 8 0 -6.269938 -2.722519 0.873812 85 1 0 0.973475 1.840040 1.334229 86 6 0 -7.050424 -2.001306 3.313450 87 1 0 -7.401578 -3.030437 3.210097 88 1 0 -5.967573 -2.004142 3.464153 89 1 0 -7.550067 -1.500396 4.141583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1318677 0.0223577 0.0215599 Leave Link 202 at Thu Mar 27 12:45:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7765.7274337124 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:45:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:45:53 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:45:53 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.003755 0.007027 0.002181 Rot= 1.000000 0.000024 -0.000039 -0.000209 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86117906807 Leave Link 401 at Thu Mar 27 12:45:58 2014, MaxMem= 1048576000 cpu: 43.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94506536418 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94506536418 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.348 Goal= None Shift= 0.000 GapD= 1.348 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.14D-04 MaxDP=2.33D-02 OVMax= 1.95D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.13D-04 CP: 1.00D+00 E= -2856.96463477104 Delta-E= -0.019569406863 Rises=F Damp=F DIIS: error= 3.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96463477104 IErMin= 2 ErrMin= 3.04D-04 ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-04 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: -0.514D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.513D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.66D-05 MaxDP=3.22D-03 DE=-1.96D-02 OVMax= 4.38D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.35D-05 CP: 1.00D+00 1.08D+00 E= -2856.96465344479 Delta-E= -0.000018673747 Rises=F Damp=F DIIS: error= 5.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96465344479 IErMin= 2 ErrMin= 3.04D-04 ErrMax= 5.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 2.23D-04 IDIUse=3 WtCom= 2.99D-01 WtEn= 7.01D-01 Coeff-Com: -0.472D-01 0.632D+00 0.416D+00 Coeff-En: 0.000D+00 0.478D+00 0.522D+00 Coeff: -0.141D-01 0.524D+00 0.490D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=2.83D-03 DE=-1.87D-05 OVMax= 3.42D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 1.10D+00 3.97D-01 E= -2856.96490887430 Delta-E= -0.000255429510 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96490887430 IErMin= 4 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 2.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.176D-01 0.191D+00 0.300D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.130D+00 0.870D+00 Coeff: -0.176D-01 0.190D+00 0.300D+00 0.527D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.01D-06 MaxDP=8.49D-04 DE=-2.55D-04 OVMax= 1.85D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96480737849 Delta-E= 0.000101495809 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96480737849 IErMin= 1 ErrMin= 7.50D-05 ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.01D-06 MaxDP=8.49D-04 DE= 1.01D-04 OVMax= 1.59D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.96480172307 Delta-E= 0.000005655420 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96480737849 IErMin= 1 ErrMin= 7.50D-05 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 1.07D-05 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 Coeff-Com: 0.585D+00 0.415D+00 Coeff-En: 0.627D+00 0.373D+00 Coeff: 0.607D+00 0.393D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=5.12D-04 DE= 5.66D-06 OVMax= 1.42D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.44D-06 CP: 1.00D+00 9.39D-01 E= -2856.96481581312 Delta-E= -0.000014090047 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96481581312 IErMin= 3 ErrMin= 3.92D-05 ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-01 0.218D+00 0.746D+00 Coeff: 0.356D-01 0.218D+00 0.746D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.47D-04 DE=-1.41D-05 OVMax= 2.74D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 9.60D-01 7.93D-01 E= -2856.96481681571 Delta-E= -0.000001002591 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96481681571 IErMin= 4 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.118D+00 0.474D+00 0.413D+00 Coeff: -0.510D-02 0.118D+00 0.474D+00 0.413D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=6.53D-05 DE=-1.00D-06 OVMax= 6.23D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 9.61D-01 8.00D-01 4.52D-01 E= -2856.96481703641 Delta-E= -0.000000220707 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96481703641 IErMin= 5 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-09 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02 0.675D-01 0.274D+00 0.257D+00 0.405D+00 Coeff: -0.400D-02 0.675D-01 0.274D+00 0.257D+00 0.405D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.62D-05 DE=-2.21D-07 OVMax= 3.21D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.95D-08 CP: 1.00D+00 9.61D-01 8.03D-01 4.56D-01 6.05D-01 E= -2856.96481704281 Delta-E= -0.000000006396 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96481704281 IErMin= 6 ErrMin= 4.87D-07 ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 8.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.174D-01 0.714D-01 0.712D-01 0.199D+00 0.642D+00 Coeff: -0.126D-02 0.174D-01 0.714D-01 0.712D-01 0.199D+00 0.642D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=2.98D-06 DE=-6.40D-09 OVMax= 5.23D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 9.61D-01 8.03D-01 4.56D-01 6.51D-01 CP: 8.85D-01 E= -2856.96481704293 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96481704293 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-04-0.109D-02-0.413D-02-0.153D-02 0.490D-01 0.353D+00 Coeff-Com: 0.604D+00 Coeff: -0.603D-04-0.109D-02-0.413D-02-0.153D-02 0.490D-01 0.353D+00 Coeff: 0.604D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.26D-06 DE=-1.20D-10 OVMax= 1.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.41D-09 CP: 1.00D+00 9.61D-01 8.03D-01 4.58D-01 6.64D-01 CP: 9.28D-01 7.46D-01 E= -2856.96481704309 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96481704309 IErMin= 8 ErrMin= 7.90D-08 ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-12 BMatP= 6.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-04-0.203D-02-0.818D-02-0.670D-02 0.118D-01 0.142D+00 Coeff-Com: 0.335D+00 0.528D+00 Coeff: 0.670D-04-0.203D-02-0.818D-02-0.670D-02 0.118D-01 0.142D+00 Coeff: 0.335D+00 0.528D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=3.51D-07 DE=-1.56D-10 OVMax= 4.45D-07 SCF Done: E(RB3LYP) = -2856.96481704 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832479811149D+03 PE=-2.222323572352D+04 EE= 8.768063661619D+03 Leave Link 502 at Thu Mar 27 12:49:10 2014, MaxMem= 1048576000 cpu: 1524.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:49:10 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:49:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:50:05 2014, MaxMem= 1048576000 cpu: 435.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.51280300D+00-3.27872913D-01-1.40883592D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291058 -0.000238542 0.000421838 2 6 -0.001419834 0.001271158 -0.001179258 3 6 -0.000129274 0.000104135 0.000290947 4 6 -0.000595765 -0.000522229 -0.000032086 5 6 -0.000148908 0.000472697 -0.000079026 6 1 0.000202700 -0.000162139 0.000049820 7 1 -0.000026092 0.000056158 0.000023085 8 1 0.000127790 -0.000044735 -0.000123048 9 1 0.000202302 -0.000269723 0.000512058 10 8 0.000741698 -0.000256054 -0.000092050 11 8 0.001027737 -0.001719680 -0.002287176 12 8 0.000367607 0.000051532 -0.000366156 13 1 -0.000514051 -0.000443954 0.000275199 14 8 0.000197255 0.000205857 0.000031608 15 1 0.000120085 0.000079408 0.000016946 16 6 0.000019154 -0.001113585 0.000869916 17 8 0.000020769 0.000805732 0.000251084 18 8 0.000000809 0.000391850 -0.000888743 19 6 0.000072972 -0.000162349 -0.000462222 20 1 -0.000000018 -0.000123894 0.000079875 21 1 -0.000041355 0.000092075 0.000030761 22 1 -0.000159308 -0.000016034 0.000162338 23 6 0.000335047 -0.000098411 0.001377898 24 6 -0.001461827 0.000602635 -0.000024385 25 6 0.000891340 0.000202324 -0.001186705 26 6 -0.000973184 0.001470915 0.001641765 27 6 0.000744837 0.000536613 -0.001775075 28 1 -0.000417463 0.000009982 -0.000190879 29 1 -0.000369358 -0.000118619 -0.000262478 30 1 0.000578031 0.000274504 0.000572627 31 1 0.000318487 -0.000713386 -0.000272614 32 1 0.000219387 0.000124894 -0.000004905 33 8 -0.000659417 0.000615972 0.000193176 34 8 0.000483319 -0.000544545 0.000538066 35 8 0.000867477 -0.000622297 0.000392051 36 1 -0.000955715 -0.000478369 0.000023006 37 8 0.001767500 -0.000133640 0.002007634 38 1 -0.000166796 -0.000559750 -0.000029406 39 6 0.001145096 0.000729046 -0.000823485 40 8 -0.001545146 -0.000697781 0.000410270 41 8 -0.000271678 0.000029755 0.000243132 42 6 -0.000953874 0.001013374 0.000508899 43 6 0.000957485 0.000527073 -0.000607996 44 6 0.000048458 0.000146650 -0.000202473 45 6 -0.000294101 0.000615181 -0.000095565 46 6 -0.000053552 -0.000013133 -0.000542506 47 1 0.000263121 -0.000066366 -0.000019546 48 1 -0.000061318 -0.000185359 -0.000007656 49 1 0.000230342 -0.000090654 0.000026803 50 1 -0.000235448 0.000110616 -0.000005389 51 1 -0.000061994 -0.000185540 -0.000106242 52 8 -0.000511075 -0.000918826 -0.000104231 53 8 -0.000304620 0.000142605 0.000468295 54 8 -0.000202248 -0.000083380 -0.000235138 55 1 -0.000330445 0.000043354 0.000412522 56 8 -0.000294337 -0.000694913 -0.000230466 57 1 0.000254784 0.000219890 0.000092672 58 6 -0.000285565 0.000455559 -0.001081704 59 8 0.000362354 -0.000628828 0.000195720 60 8 0.000244438 -0.000210360 0.000755300 61 6 -0.000041740 0.000200352 0.000007086 62 1 -0.000187329 0.000013881 0.000089126 63 1 -0.000053339 0.000048356 0.000013539 64 1 0.000161253 -0.000027769 -0.000040761 65 6 -0.000508067 -0.000449390 0.000016574 66 6 0.000861759 -0.003695675 -0.003593358 67 6 -0.002552335 0.002171819 -0.001550039 68 6 -0.000619239 0.000242263 0.000563792 69 6 0.000738149 0.000313098 -0.000030179 70 1 -0.000029225 0.000070335 -0.000051107 71 1 0.001453532 0.000588003 0.000209988 72 1 -0.000288765 -0.000174195 -0.000171100 73 1 0.000040506 -0.000149611 -0.000045376 74 1 0.000104262 0.000255136 0.000155712 75 8 0.000230887 0.001432197 0.000907721 76 8 -0.000515322 0.003677141 -0.000413058 77 1 -0.002176996 -0.001300510 0.001648389 78 8 0.000390980 -0.003176732 0.005220265 79 1 0.002755402 -0.000419064 -0.002389125 80 8 0.000847877 -0.000368668 -0.000429213 81 1 -0.000118997 0.000860820 0.000191983 82 6 0.000881624 0.000460671 0.000530872 83 8 -0.000146424 0.000032948 -0.000252407 84 8 -0.000620293 -0.000523189 -0.000323409 85 1 0.000305141 0.000733557 -0.000026377 86 6 0.000071908 -0.000208348 0.000221823 87 1 -0.000047842 -0.000049579 -0.000026222 88 1 0.000070119 0.000075825 -0.000030691 89 1 -0.000085045 0.000081860 0.000038855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005220265 RMS 0.000854545 Leave Link 716 at Thu Mar 27 12:50:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005458229 RMS 0.000654369 Search for a local minimum. Step number 35 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65437D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 DE= -2.32D-04 DEPred=-2.67D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 3.7196D-01 1.2828D+00 Trust test= 8.67D-01 RLast= 4.28D-01 DXMaxT set to 3.72D-01 ITU= 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 ITU= -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00110 0.00251 0.00320 0.00425 0.00448 Eigenvalues --- 0.00505 0.00527 0.00579 0.00642 0.00730 Eigenvalues --- 0.00835 0.00892 0.01003 0.01019 0.01176 Eigenvalues --- 0.01195 0.01269 0.01281 0.01369 0.01388 Eigenvalues --- 0.01421 0.01471 0.01490 0.01539 0.01543 Eigenvalues --- 0.01557 0.01590 0.01620 0.01732 0.01835 Eigenvalues --- 0.01927 0.01984 0.02118 0.02181 0.02197 Eigenvalues --- 0.02229 0.02287 0.02366 0.02664 0.03016 Eigenvalues --- 0.03044 0.03284 0.03348 0.03561 0.03698 Eigenvalues --- 0.03733 0.03789 0.04035 0.04159 0.04316 Eigenvalues --- 0.04506 0.04591 0.04604 0.04712 0.04802 Eigenvalues --- 0.04843 0.04923 0.04980 0.04988 0.05039 Eigenvalues --- 0.05154 0.05204 0.05214 0.05267 0.05275 Eigenvalues --- 0.05395 0.05465 0.05587 0.05653 0.05783 Eigenvalues --- 0.05862 0.05983 0.06143 0.06223 0.06408 Eigenvalues --- 0.06501 0.06599 0.06720 0.06813 0.06950 Eigenvalues --- 0.07019 0.07154 0.07214 0.07281 0.07432 Eigenvalues --- 0.07451 0.07563 0.07586 0.07791 0.07890 Eigenvalues --- 0.08160 0.08589 0.08855 0.09274 0.09405 Eigenvalues --- 0.09632 0.10003 0.10090 0.10226 0.10253 Eigenvalues --- 0.10382 0.10693 0.10697 0.10714 0.11249 Eigenvalues --- 0.11588 0.12091 0.12763 0.12998 0.13279 Eigenvalues --- 0.14415 0.15573 0.15757 0.15876 0.15948 Eigenvalues --- 0.15959 0.15966 0.15980 0.15996 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16014 0.16030 Eigenvalues --- 0.16043 0.16047 0.16086 0.16137 0.16182 Eigenvalues --- 0.16367 0.16663 0.16738 0.17427 0.17569 Eigenvalues --- 0.17772 0.17989 0.18185 0.18954 0.18989 Eigenvalues --- 0.19255 0.19643 0.19842 0.20360 0.20711 Eigenvalues --- 0.20749 0.21016 0.21701 0.22640 0.22888 Eigenvalues --- 0.23515 0.23802 0.24041 0.24627 0.24823 Eigenvalues --- 0.24982 0.25005 0.25043 0.25074 0.25138 Eigenvalues --- 0.25286 0.25859 0.25936 0.26316 0.26391 Eigenvalues --- 0.26689 0.26980 0.27205 0.27253 0.27495 Eigenvalues --- 0.27698 0.27908 0.27947 0.28142 0.28188 Eigenvalues --- 0.28714 0.29720 0.30279 0.30361 0.30427 Eigenvalues --- 0.30475 0.30496 0.30553 0.30646 0.30684 Eigenvalues --- 0.30729 0.30791 0.30857 0.30880 0.30964 Eigenvalues --- 0.31009 0.31044 0.31059 0.31088 0.31249 Eigenvalues --- 0.31321 0.31571 0.31673 0.31770 0.31791 Eigenvalues --- 0.31799 0.31827 0.31897 0.31943 0.31958 Eigenvalues --- 0.31963 0.32357 0.32572 0.33489 0.33992 Eigenvalues --- 0.34381 0.35025 0.37570 0.38384 0.38829 Eigenvalues --- 0.39595 0.40195 0.40354 0.40689 0.40805 Eigenvalues --- 0.40943 0.41261 0.41590 0.41640 0.41776 Eigenvalues --- 0.41972 0.42777 0.43109 0.43260 0.43459 Eigenvalues --- 0.43698 0.43833 0.44281 0.44742 0.44901 Eigenvalues --- 0.45135 0.46097 0.47308 0.51243 0.51760 Eigenvalues --- 0.52404 0.52646 0.53169 0.53331 0.53378 Eigenvalues --- 0.53525 0.53767 0.53810 0.53868 0.53975 Eigenvalues --- 0.54171 0.54264 0.55078 0.59635 0.62172 Eigenvalues --- 0.65853 0.84871 0.88646 0.89090 0.90351 Eigenvalues --- 0.95276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 RFO step: Lambda=-2.78081859D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 4.46D-04 SmlDif= 1.00D-05 RMS Error= 0.1095002781D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.78708 0.57682 -0.36391 Iteration 1 RMS(Cart)= 0.01904898 RMS(Int)= 0.00008286 Iteration 2 RMS(Cart)= 0.00015147 RMS(Int)= 0.00002723 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002723 ITry= 1 IFail=0 DXMaxC= 8.91D-02 DCOld= 1.00D+10 DXMaxT= 3.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53375 0.00036 -0.00002 0.00038 0.00036 2.53411 R2 2.60647 -0.00047 0.00006 -0.00074 -0.00067 2.60580 R3 2.84602 0.00005 -0.00008 0.00044 0.00036 2.84638 R4 2.89890 -0.00064 0.00014 -0.00068 -0.00055 2.89835 R5 2.06143 0.00048 -0.00030 0.00037 0.00007 2.06151 R6 2.70361 0.00032 -0.00068 0.00097 0.00030 2.70390 R7 2.67498 -0.00115 0.00064 -0.00148 -0.00085 2.67413 R8 2.91322 -0.00014 0.00010 -0.00019 -0.00009 2.91313 R9 2.07439 0.00022 -0.00002 0.00025 0.00023 2.07462 R10 2.65851 -0.00025 0.00034 -0.00040 -0.00006 2.65845 R11 2.84843 -0.00004 -0.00005 0.00003 -0.00002 2.84841 R12 2.07562 0.00003 0.00008 -0.00038 -0.00029 2.07533 R13 2.68384 0.00043 0.00016 0.00090 0.00106 2.68490 R14 2.04890 0.00017 0.00000 0.00000 0.00000 2.04890 R15 2.72294 -0.00151 -0.00003 -0.00150 -0.00154 2.72140 R16 1.83530 0.00026 0.00012 -0.00014 -0.00002 1.83528 R17 1.83551 0.00007 -0.00003 0.00012 0.00008 1.83559 R18 2.55454 -0.00051 -0.00001 -0.00147 -0.00148 2.55306 R19 2.28471 0.00090 0.00001 0.00052 0.00053 2.28524 R20 2.71628 -0.00017 0.00003 -0.00101 -0.00098 2.71530 R21 2.06289 0.00011 0.00006 -0.00005 0.00001 2.06290 R22 2.06574 0.00006 -0.00008 0.00000 -0.00008 2.06567 R23 2.06152 0.00021 0.00004 0.00020 0.00025 2.06177 R24 2.89255 0.00178 0.00110 -0.00141 -0.00027 2.89227 R25 2.07221 0.00018 0.00023 -0.00011 0.00012 2.07232 R26 2.69936 0.00049 0.00059 0.00142 0.00202 2.70137 R27 2.89178 0.00026 0.00052 -0.00055 -0.00003 2.89175 R28 2.91914 0.00136 0.00004 0.00164 0.00169 2.92082 R29 2.06020 0.00014 0.00018 0.00025 0.00043 2.06063 R30 2.65770 0.00042 0.00025 0.00133 0.00162 2.65932 R31 2.71440 0.00013 0.00056 -0.00215 -0.00158 2.71282 R32 2.90191 0.00087 -0.00030 -0.00295 -0.00331 2.89860 R33 2.07528 0.00028 -0.00009 0.00038 0.00030 2.07558 R34 2.67319 0.00109 0.00034 0.00185 0.00219 2.67538 R35 2.97422 -0.00372 0.00064 -0.00129 -0.00067 2.97355 R36 2.07574 -0.00001 -0.00017 0.00042 0.00024 2.07599 R37 2.67573 -0.00119 0.00006 -0.00213 -0.00207 2.67366 R38 2.06155 0.00049 0.00006 0.00037 0.00042 2.06198 R39 2.70731 0.00008 -0.00009 -0.00087 -0.00096 2.70635 R40 1.85167 0.00093 0.00007 0.00071 0.00078 1.85245 R41 1.83874 -0.00040 0.00012 -0.00092 -0.00080 1.83795 R42 2.52336 0.00075 -0.00012 0.00060 0.00048 2.52383 R43 2.28757 0.00002 0.00011 -0.00027 -0.00016 2.28741 R44 1.85882 -0.00010 0.00018 -0.00054 -0.00036 1.85846 R45 2.89640 0.00029 0.00002 0.00117 0.00119 2.89760 R46 2.07595 -0.00014 -0.00006 -0.00023 -0.00029 2.07567 R47 2.69874 -0.00016 0.00002 -0.00036 -0.00035 2.69839 R48 2.87564 -0.00008 0.00006 -0.00040 -0.00034 2.87530 R49 2.93908 -0.00041 -0.00078 0.00085 0.00006 2.93914 R50 2.06555 0.00017 -0.00003 -0.00010 -0.00013 2.06542 R51 2.69635 -0.00093 0.00016 -0.00157 -0.00141 2.69494 R52 2.65404 0.00008 -0.00010 0.00056 0.00046 2.65450 R53 2.90584 0.00020 -0.00017 0.00034 0.00017 2.90601 R54 2.07494 0.00019 0.00002 0.00012 0.00014 2.07508 R55 2.67393 0.00027 0.00016 0.00038 0.00054 2.67447 R56 2.97471 0.00036 0.00004 -0.00016 -0.00012 2.97459 R57 2.06451 0.00017 -0.00006 0.00008 0.00002 2.06453 R58 2.69925 0.00029 -0.00003 0.00022 0.00019 2.69945 R59 2.05580 -0.00012 0.00000 0.00002 0.00002 2.05582 R60 2.70697 -0.00087 -0.00010 -0.00056 -0.00066 2.70632 R61 1.84328 0.00036 0.00008 0.00057 0.00065 1.84393 R62 1.84494 0.00016 -0.00004 -0.00006 -0.00010 1.84484 R63 2.52896 -0.00052 -0.00012 -0.00001 -0.00013 2.52883 R64 2.29540 0.00055 0.00015 -0.00023 -0.00008 2.29532 R65 2.72761 0.00019 0.00002 0.00031 0.00033 2.72793 R66 2.05880 0.00005 0.00001 0.00001 0.00002 2.05882 R67 2.06459 0.00004 -0.00001 -0.00001 -0.00001 2.06457 R68 2.06327 0.00016 0.00002 0.00006 0.00008 2.06335 R69 2.94731 0.00051 -0.00002 0.00084 0.00082 2.94813 R70 2.07272 0.00000 0.00004 -0.00040 -0.00036 2.07236 R71 2.66310 0.00028 0.00018 0.00013 0.00032 2.66342 R72 2.91342 0.00024 0.00037 0.00038 0.00075 2.91418 R73 2.92634 -0.00056 0.00017 -0.00013 0.00004 2.92638 R74 2.07255 0.00007 0.00006 -0.00053 -0.00047 2.07207 R75 2.73379 -0.00123 -0.00040 -0.00196 -0.00236 2.73143 R76 2.58890 0.00363 0.00033 0.00145 0.00178 2.59068 R77 2.91102 -0.00046 0.00008 -0.00028 -0.00020 2.91082 R78 2.07097 0.00158 -0.00001 0.00084 0.00083 2.07180 R79 2.71614 -0.00546 0.00016 -0.00316 -0.00301 2.71313 R80 2.90412 -0.00034 0.00003 -0.00080 -0.00077 2.90335 R81 2.06833 0.00034 0.00003 0.00013 0.00015 2.06849 R82 2.67558 0.00076 -0.00015 0.00105 0.00090 2.67648 R83 2.07062 0.00014 -0.00001 0.00003 0.00002 2.07064 R84 1.84984 -0.00154 0.00007 -0.00142 -0.00136 1.84849 R85 1.82475 0.00285 0.00006 0.00078 0.00084 1.82559 R86 1.84757 0.00000 -0.00006 -0.00007 -0.00013 1.84744 R87 2.52083 0.00000 0.00014 -0.00055 -0.00041 2.52043 R88 2.30275 0.00012 -0.00008 0.00016 0.00009 2.30284 R89 2.72245 0.00022 -0.00011 0.00056 0.00045 2.72290 R90 2.06413 0.00006 0.00003 -0.00008 -0.00006 2.06408 R91 2.06602 0.00007 0.00003 -0.00003 0.00000 2.06602 R92 2.05829 0.00011 0.00002 -0.00001 0.00002 2.05831 A1 2.16536 0.00003 -0.00008 0.00022 0.00014 2.16550 A2 2.10782 0.00007 -0.00004 -0.00057 -0.00061 2.10721 A3 2.00964 -0.00010 0.00014 0.00032 0.00046 2.01010 A4 1.94624 -0.00014 0.00001 -0.00017 -0.00016 1.94608 A5 1.95675 0.00035 0.00050 -0.00193 -0.00144 1.95531 A6 1.87152 -0.00095 0.00018 0.00060 0.00078 1.87230 A7 1.84285 -0.00023 -0.00039 0.00119 0.00081 1.84366 A8 1.91681 0.00073 -0.00039 0.00213 0.00174 1.91855 A9 1.93042 0.00029 0.00007 -0.00179 -0.00172 1.92870 A10 1.92723 -0.00021 0.00063 -0.00105 -0.00043 1.92681 A11 1.86259 0.00021 -0.00018 -0.00003 -0.00021 1.86239 A12 1.94730 -0.00034 0.00004 0.00076 0.00080 1.94811 A13 1.88492 0.00002 -0.00031 -0.00060 -0.00091 1.88401 A14 1.98826 0.00032 -0.00017 0.00067 0.00050 1.98876 A15 1.84629 0.00002 -0.00006 0.00021 0.00015 1.84644 A16 1.91532 0.00005 0.00051 -0.00100 -0.00050 1.91482 A17 1.89349 0.00000 -0.00004 0.00075 0.00072 1.89421 A18 1.96376 -0.00002 -0.00042 0.00000 -0.00043 1.96333 A19 1.91813 -0.00003 0.00030 0.00097 0.00127 1.91941 A20 1.95351 0.00002 -0.00022 -0.00032 -0.00054 1.95297 A21 1.81634 -0.00003 -0.00014 -0.00026 -0.00040 1.81593 A22 2.14542 -0.00007 0.00018 -0.00028 -0.00011 2.14531 A23 2.06900 -0.00004 -0.00011 -0.00047 -0.00059 2.06842 A24 2.06876 0.00011 -0.00006 0.00075 0.00069 2.06945 A25 2.02869 -0.00027 0.00011 -0.00123 -0.00112 2.02757 A26 2.01706 0.00172 -0.00051 0.00073 0.00022 2.01728 A27 1.87965 0.00003 0.00025 0.00021 0.00046 1.88011 A28 1.87888 0.00023 -0.00062 0.00070 0.00008 1.87896 A29 2.09156 -0.00004 0.00012 0.00040 0.00051 2.09207 A30 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0.00337 0.00496 -0.44466 D139 -2.50978 -0.00013 0.00126 0.00416 0.00543 -2.50436 D140 1.64604 -0.00006 0.00171 0.00299 0.00471 1.65075 D141 -2.56903 0.00004 0.00189 0.00235 0.00424 -2.56479 D142 1.65399 0.00009 0.00156 0.00314 0.00471 1.65870 D143 -0.47337 0.00016 0.00201 0.00197 0.00399 -0.46938 D144 -0.62207 -0.00003 -0.00109 -0.00231 -0.00340 -0.62547 D145 -2.72629 -0.00029 -0.00148 -0.00358 -0.00506 -2.73135 D146 1.48304 -0.00014 -0.00193 -0.00270 -0.00463 1.47840 D147 -2.34644 -0.00082 -0.00425 -0.00468 -0.00893 -2.35537 D148 -0.21979 -0.00070 -0.00441 -0.00543 -0.00983 -0.22962 D149 1.78691 -0.00110 -0.00429 -0.00556 -0.00985 1.77706 D150 0.84149 -0.00013 -0.00006 -0.00488 -0.00494 0.83655 D151 2.93643 -0.00006 -0.00006 -0.00506 -0.00512 2.93131 D152 -1.32392 -0.00023 0.00002 -0.00511 -0.00509 -1.32901 D153 2.90177 -0.00007 0.00027 -0.00448 -0.00421 2.89756 D154 -1.28647 0.00001 0.00027 -0.00466 -0.00439 -1.29086 D155 0.73636 -0.00017 0.00035 -0.00471 -0.00436 0.73200 D156 -1.30788 0.00003 0.00031 -0.00504 -0.00472 -1.31260 D157 0.78706 0.00010 0.00032 -0.00522 -0.00490 0.78216 D158 2.80990 -0.00007 0.00039 -0.00526 -0.00487 2.80503 D159 1.09193 0.00013 -0.00165 -0.00151 -0.00316 1.08877 D160 -3.03803 -0.00023 -0.00183 -0.00126 -0.00309 -3.04111 D161 -1.00235 0.00000 -0.00145 -0.00294 -0.00439 -1.00674 D162 -2.22274 0.00024 -0.00308 0.00375 0.00067 -2.22207 D163 -0.18698 0.00017 -0.00200 0.00470 0.00270 -0.18428 D164 1.91195 -0.00002 -0.00266 0.00251 -0.00015 1.91180 D165 1.99661 0.00009 -0.00317 0.00386 0.00068 1.99730 D166 -2.25081 0.00002 -0.00209 0.00480 0.00272 -2.24809 D167 -0.15188 -0.00017 -0.00275 0.00261 -0.00014 -0.15201 D168 -0.05835 0.00012 -0.00250 0.00346 0.00096 -0.05739 D169 1.97741 0.00005 -0.00142 0.00441 0.00299 1.98040 D170 -2.20684 -0.00014 -0.00208 0.00222 0.00014 -2.20670 D171 1.79858 0.00018 0.00125 0.00283 0.00408 1.80266 D172 -0.39256 0.00016 0.00078 0.00218 0.00297 -0.38959 D173 -2.47121 0.00014 0.00142 0.00230 0.00372 -2.46749 D174 2.71779 -0.00006 -0.00296 -0.00216 -0.00511 2.71268 D175 -1.46930 0.00003 -0.00301 -0.00104 -0.00406 -1.47337 D176 0.63399 -0.00043 -0.00320 -0.00031 -0.00351 0.63048 D177 3.13192 -0.00032 -0.00198 -0.00200 -0.00399 3.12794 D178 0.04066 0.00000 0.00140 0.00020 0.00161 0.04227 D179 3.08378 0.00018 0.00089 0.00355 0.00444 3.08822 D180 -1.10841 0.00001 0.00096 0.00330 0.00426 -1.10416 D181 0.99902 0.00008 0.00094 0.00333 0.00427 1.00329 D182 -2.48275 -0.00057 -0.00302 0.00659 0.00357 -2.47918 D183 1.68140 0.00025 -0.00215 0.00641 0.00426 1.68566 D184 -0.40921 -0.00009 -0.00267 0.00485 0.00218 -0.40702 D185 1.77994 -0.00063 -0.00172 0.00477 0.00305 1.78299 D186 -0.33910 0.00020 -0.00085 0.00459 0.00375 -0.33535 D187 -2.42971 -0.00015 -0.00136 0.00303 0.00167 -2.42804 D188 -0.47667 -0.00061 -0.00292 0.00599 0.00307 -0.47361 D189 -2.59571 0.00021 -0.00205 0.00581 0.00376 -2.59195 D190 1.59687 -0.00013 -0.00257 0.00425 0.00168 1.59855 D191 -0.77909 0.00034 0.00061 -0.00098 -0.00036 -0.77945 D192 -2.82393 0.00016 0.00151 -0.00257 -0.00106 -2.82499 D193 1.45312 0.00034 0.00255 -0.00530 -0.00275 1.45037 D194 2.38405 -0.00010 0.00212 -0.00765 -0.00553 2.37851 D195 -0.77995 -0.00058 -0.00521 -0.02172 -0.02693 -0.80688 D196 -1.87003 0.00013 0.00225 -0.00831 -0.00607 -1.87610 D197 1.24916 -0.00035 -0.00508 -0.02238 -0.02746 1.22170 D198 0.13379 0.00010 0.00087 -0.00554 -0.00467 0.12912 D199 -3.03021 -0.00038 -0.00647 -0.01961 -0.02606 -3.05627 D200 1.53787 0.00056 0.00025 0.00862 0.00888 1.54674 D201 -0.57680 0.00027 0.00048 0.01109 0.01157 -0.56523 D202 -2.64941 0.00050 0.00056 0.00892 0.00948 -2.63993 D203 -0.51562 0.00025 0.00011 0.00535 0.00546 -0.51016 D204 -2.63028 -0.00004 0.00033 0.00782 0.00815 -2.62213 D205 1.58028 0.00019 0.00042 0.00565 0.00607 1.58635 D206 -2.62761 0.00081 0.00052 0.00370 0.00423 -2.62338 D207 1.54092 0.00052 0.00074 0.00618 0.00692 1.54783 D208 -0.53170 0.00074 0.00083 0.00400 0.00483 -0.52687 D209 1.25286 -0.00030 -0.00049 -0.00403 -0.00453 1.24833 D210 -0.82522 0.00018 -0.00054 -0.00654 -0.00708 -0.83231 D211 -2.89288 0.00086 -0.00055 -0.00302 -0.00357 -2.89645 D212 0.41956 0.00178 0.00662 0.01124 0.01786 0.43742 D213 2.54988 0.00141 0.00681 0.00837 0.01518 2.56506 D214 -1.67590 0.00081 0.00684 0.00761 0.01446 -1.66144 D215 -0.54196 -0.00037 -0.00003 -0.00274 -0.00277 -0.54473 D216 1.49571 -0.00033 0.00022 -0.00084 -0.00062 1.49509 D217 -2.77705 -0.00030 0.00082 -0.00073 0.00009 -2.77696 D218 1.56498 0.00001 -0.00004 -0.00626 -0.00630 1.55868 D219 -2.68054 0.00005 0.00021 -0.00436 -0.00415 -2.68468 D220 -0.67011 0.00008 0.00081 -0.00425 -0.00344 -0.67355 D221 -2.60087 -0.00055 -0.00178 -0.00470 -0.00648 -2.60735 D222 -0.56320 -0.00050 -0.00153 -0.00280 -0.00433 -0.56753 D223 1.44723 -0.00048 -0.00093 -0.00269 -0.00362 1.44361 D224 2.85697 0.00073 -0.02274 0.01607 -0.00666 2.85031 D225 -1.31464 0.00055 -0.02168 0.01651 -0.00517 -1.31981 D226 0.79809 0.00039 -0.02318 0.01662 -0.00656 0.79153 D227 -1.10181 -0.00045 -0.00001 -0.00224 -0.00226 -1.10406 D228 0.98958 -0.00009 0.00026 -0.00271 -0.00245 0.98713 D229 3.08405 0.00008 0.00042 -0.00215 -0.00173 3.08232 D230 -3.12790 -0.00057 -0.00056 -0.00408 -0.00464 -3.13254 D231 -1.03651 -0.00021 -0.00028 -0.00455 -0.00483 -1.04135 D232 1.05796 -0.00003 -0.00013 -0.00399 -0.00411 1.05385 D233 1.12148 -0.00080 -0.00114 -0.00381 -0.00495 1.11653 D234 -3.07032 -0.00044 -0.00086 -0.00428 -0.00515 -3.07547 D235 -0.97585 -0.00027 -0.00071 -0.00372 -0.00443 -0.98027 D236 1.11553 -0.00059 -0.00531 -0.01688 -0.02219 1.09334 D237 -1.10695 -0.00040 -0.00412 -0.01612 -0.02025 -1.12719 D238 3.12863 -0.00056 -0.00456 -0.01635 -0.02092 3.10771 D239 3.11783 -0.00021 -0.00394 -0.00379 -0.00774 3.11009 D240 -0.00120 0.00028 0.00344 0.01043 0.01388 0.01268 D241 -0.99409 0.00000 0.00075 0.00066 0.00141 -0.99268 D242 1.11512 0.00006 0.00065 0.00107 0.00172 1.11684 D243 -3.08548 0.00001 0.00067 0.00073 0.00140 -3.08408 Item Value Threshold Converged? Maximum Force 0.005458 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.089059 0.001800 NO RMS Displacement 0.019028 0.001200 NO Predicted change in Energy=-2.800450D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:50:05 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.279028 -0.658545 -0.259340 2 6 0 5.668649 0.042161 1.354616 3 6 0 6.486092 1.327243 1.535487 4 6 0 7.057296 1.795595 0.182423 5 6 0 7.568495 0.607841 -0.592115 6 1 0 7.330568 1.074627 2.189937 7 1 0 6.256950 2.294272 -0.380471 8 1 0 8.201633 0.784576 -1.454357 9 1 0 5.311130 -0.342240 2.310903 10 8 0 6.447023 -1.012896 0.781644 11 8 0 4.569916 0.356976 0.520256 12 8 0 5.754145 2.315209 2.219036 13 1 0 4.907329 2.428335 1.757182 14 8 0 8.051765 2.799459 0.330517 15 1 0 8.801210 2.403961 0.805324 16 6 0 7.835325 -1.809979 -1.055264 17 8 0 8.003090 -3.015028 -0.467926 18 8 0 8.127255 -1.673003 -2.220774 19 6 0 8.111104 -3.199090 0.953012 20 1 0 8.722084 -4.095081 1.077826 21 1 0 8.606987 -2.352239 1.434486 22 1 0 7.128117 -3.350578 1.401514 23 6 0 2.204371 -0.158755 0.873223 24 6 0 1.241915 -0.030172 -1.340805 25 6 0 2.014288 -1.357453 -1.516148 26 6 0 3.473270 -1.123097 -1.104784 27 6 0 3.567041 -0.669396 0.399002 28 1 0 1.604771 -1.045582 1.111147 29 1 0 2.007947 -1.598200 -2.587770 30 1 0 4.027813 -2.063255 -1.228994 31 1 0 3.848614 -1.519645 1.022224 32 1 0 1.517949 0.647519 -2.149261 33 8 0 1.563126 0.623669 -0.136779 34 8 0 -0.178923 -0.169988 -1.490853 35 8 0 1.489248 -2.429781 -0.755361 36 1 0 0.676562 -2.735758 -1.210171 37 8 0 3.952354 -0.129025 -1.990262 38 1 0 4.697251 0.309046 -1.543972 39 6 0 2.276456 0.691158 2.143699 40 8 0 1.489344 1.769818 2.169293 41 8 0 2.970496 0.363248 3.079629 42 6 0 -2.175102 0.429888 -0.342625 43 6 0 -3.800802 -1.056975 -1.194698 44 6 0 -3.032689 -2.122490 -0.361799 45 6 0 -1.507954 -2.006499 -0.524727 46 6 0 -0.981275 -0.532177 -0.361221 47 1 0 -2.722901 0.290945 0.599224 48 1 0 -3.328767 -3.111434 -0.736128 49 1 0 -1.067527 -2.637029 0.251171 50 1 0 -0.421778 -0.418184 0.564779 51 1 0 -4.052063 -1.441540 -2.186449 52 8 0 -3.019663 0.108890 -1.448361 53 8 0 -4.963573 -0.705526 -0.489270 54 8 0 -3.301924 -2.008976 1.022978 55 1 0 -4.257572 -2.176335 1.127101 56 8 0 -1.102647 -2.542286 -1.785374 57 1 0 -0.925402 -1.770960 -2.356952 58 6 0 -1.728476 1.884027 -0.375922 59 8 0 -2.434267 2.638605 -1.226365 60 8 0 -0.855115 2.315205 0.349787 61 6 0 -2.054221 4.030358 -1.275942 62 1 0 -2.683672 4.473739 -2.046767 63 1 0 -2.228710 4.505634 -0.307812 64 1 0 -0.998506 4.124068 -1.538399 65 6 0 -7.377271 -0.844083 -0.231856 66 6 0 -7.090477 1.408788 0.468263 67 6 0 -6.424288 1.891310 -0.843775 68 6 0 -6.344355 0.759091 -1.885088 69 6 0 -6.191832 -0.617675 -1.220454 70 1 0 -8.140468 -1.430426 -0.757557 71 1 0 -5.414997 2.253223 -0.615021 72 1 0 -7.301725 0.761596 -2.415725 73 1 0 -6.199850 -1.397144 -1.990522 74 1 0 -6.333794 0.995619 1.145775 75 8 0 -8.021529 0.352503 0.141746 76 8 0 -7.750198 2.422823 1.113199 77 1 0 -7.979830 3.071308 0.417807 78 8 0 -7.233335 2.965145 -1.347400 79 1 0 -6.725526 3.460338 -2.003290 80 8 0 -5.354244 1.014505 -2.865112 81 1 0 -4.485841 1.049975 -2.417488 82 6 0 -6.938542 -1.715429 0.962462 83 8 0 -7.390715 -1.248772 2.127222 84 8 0 -6.292057 -2.741361 0.841916 85 1 0 0.962041 1.833019 1.341559 86 6 0 -7.057210 -2.030954 3.290470 87 1 0 -7.416436 -3.056052 3.175727 88 1 0 -5.974690 -2.043588 3.443052 89 1 0 -7.554586 -1.534591 4.122706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1318124 0.0223780 0.0215631 Leave Link 202 at Thu Mar 27 12:50:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7766.2072612290 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:50:05 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:50:08 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:50:08 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.001491 -0.000306 -0.000447 Rot= 1.000000 0.000060 0.000019 0.000038 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86141234325 Leave Link 401 at Thu Mar 27 12:50:14 2014, MaxMem= 1048576000 cpu: 43.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96301956431 DIIS: error= 5.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96301956431 IErMin= 1 ErrMin= 5.80D-04 ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.346 Goal= None Shift= 0.000 RMSDP=8.06D-05 MaxDP=5.43D-03 OVMax= 4.72D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.06D-05 CP: 1.00D+00 E= -2856.96518113354 Delta-E= -0.002161569231 Rises=F Damp=F DIIS: error= 8.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96518113354 IErMin= 2 ErrMin= 8.68D-05 ErrMax= 8.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 1.19D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-01 0.105D+01 Coeff: -0.514D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.08D-03 DE=-2.16D-03 OVMax= 1.43D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 1.06D+00 E= -2856.96517821058 Delta-E= 0.000002922963 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96518113354 IErMin= 2 ErrMin= 8.68D-05 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-05 BMatP= 2.61D-05 IDIUse=3 WtCom= 4.31D-01 WtEn= 5.69D-01 Coeff-Com: -0.470D-01 0.643D+00 0.404D+00 Coeff-En: 0.000D+00 0.528D+00 0.472D+00 Coeff: -0.202D-01 0.578D+00 0.443D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.57D-06 MaxDP=1.25D-03 DE= 2.92D-06 OVMax= 1.43D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 1.07D+00 4.17D-01 E= -2856.96520930213 Delta-E= -0.000031091555 Rises=F Damp=F DIIS: error= 7.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96520930213 IErMin= 4 ErrMin= 7.99D-05 ErrMax= 7.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-06 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.212D+00 0.292D+00 0.515D+00 Coeff: -0.187D-01 0.212D+00 0.292D+00 0.515D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=4.24D-04 DE=-3.11D-05 OVMax= 5.74D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96508036330 Delta-E= 0.000128938835 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96508036330 IErMin= 1 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-06 BMatP= 7.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=4.24D-04 DE= 1.29D-04 OVMax= 3.78D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 E= -2856.96508518969 Delta-E= -0.000004826390 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96508518969 IErMin= 2 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 7.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D+00 0.701D+00 Coeff: 0.299D+00 0.701D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=3.94D-04 DE=-4.83D-06 OVMax= 5.42D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 9.97D-01 E= -2856.96508450060 Delta-E= 0.000000689086 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96508518969 IErMin= 2 ErrMin= 4.08D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02 0.540D+00 0.457D+00 Coeff: 0.262D-02 0.540D+00 0.457D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.59D-04 DE= 6.89D-07 OVMax= 3.38D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.02D-07 CP: 1.00D+00 1.01D+00 4.71D-01 E= -2856.96508690752 Delta-E= -0.000002406920 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96508690752 IErMin= 4 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-02 0.328D+00 0.294D+00 0.384D+00 Coeff: -0.616D-02 0.328D+00 0.294D+00 0.384D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=3.02D-05 DE=-2.41D-06 OVMax= 3.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.01D+00 4.79D-01 4.71D-01 E= -2856.96508698212 Delta-E= -0.000000074599 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96508698212 IErMin= 5 ErrMin= 6.19D-07 ErrMax= 6.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-10 BMatP= 9.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.125D+00 0.113D+00 0.165D+00 0.599D+00 Coeff: -0.270D-02 0.125D+00 0.113D+00 0.165D+00 0.599D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.71D-08 MaxDP=2.86D-06 DE=-7.46D-08 OVMax= 3.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.34D-08 CP: 1.00D+00 1.01D+00 4.79D-01 4.71D-01 8.66D-01 E= -2856.96508698260 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96508698260 IErMin= 6 ErrMin= 3.93D-07 ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 7.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-03 0.201D-01 0.185D-01 0.330D-01 0.333D+00 0.596D+00 Coeff: -0.553D-03 0.201D-01 0.185D-01 0.330D-01 0.333D+00 0.596D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=2.27D-06 DE=-4.84D-10 OVMax= 2.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.01D+00 4.79D-01 4.72D-01 9.12D-01 CP: 7.63D-01 E= -2856.96508698234 Delta-E= 0.000000000260 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96508698260 IErMin= 7 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-04-0.219D-02-0.177D-02 0.134D-02 0.147D+00 0.398D+00 Coeff-Com: 0.458D+00 Coeff: -0.455D-04-0.219D-02-0.177D-02 0.134D-02 0.147D+00 0.398D+00 Coeff: 0.458D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=1.11D-06 DE= 2.60D-10 OVMax= 1.14D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.93D-09 CP: 1.00D+00 1.01D+00 4.79D-01 4.74D-01 9.21D-01 CP: 7.95D-01 6.04D-01 E= -2856.96508698283 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96508698283 IErMin= 8 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-04-0.371D-02-0.327D-02-0.316D-02 0.473D-01 0.166D+00 Coeff-Com: 0.272D+00 0.526D+00 Coeff: 0.374D-04-0.371D-02-0.327D-02-0.316D-02 0.473D-01 0.166D+00 Coeff: 0.272D+00 0.526D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.47D-09 MaxDP=2.20D-07 DE=-4.84D-10 OVMax= 2.76D-07 SCF Done: E(RB3LYP) = -2856.96508698 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0086 KE= 2.832486357470D+03 PE=-2.222413832302D+04 EE= 8.768479617337D+03 Leave Link 502 at Thu Mar 27 12:53:25 2014, MaxMem= 1048576000 cpu: 1522.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:53:26 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:53:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:54:20 2014, MaxMem= 1048576000 cpu: 433.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.47364094D+00-3.10851676D-01-1.39002442D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455303 -0.000327327 0.000095418 2 6 -0.001395101 0.001226875 -0.001342186 3 6 0.000021859 0.000100969 0.000299979 4 6 -0.000389177 -0.000214704 0.000041554 5 6 -0.000067921 0.000397016 -0.000014889 6 1 0.000120995 -0.000135008 0.000076962 7 1 -0.000090348 -0.000014837 -0.000021984 8 1 0.000112764 0.000004855 -0.000112623 9 1 0.000156869 -0.000391919 0.000514338 10 8 0.000773040 -0.000430876 0.000207705 11 8 0.000834496 -0.001109956 -0.001877356 12 8 0.000207535 0.000018856 -0.000284720 13 1 -0.000450685 -0.000398792 0.000126562 14 8 0.000040157 0.000014848 0.000002603 15 1 0.000085656 0.000067957 -0.000004788 16 6 0.000913837 -0.000345387 0.000778786 17 8 -0.000158957 0.000248892 -0.000046969 18 8 -0.000424017 0.000141267 -0.000664773 19 6 -0.000066187 -0.000071381 -0.000119581 20 1 0.000016390 -0.000101433 0.000014965 21 1 0.000012182 0.000093782 0.000023468 22 1 -0.000130374 -0.000009750 0.000104655 23 6 0.001138603 0.000889592 0.000685894 24 6 -0.000653284 0.000320779 0.000523230 25 6 -0.000168926 -0.000262673 -0.001607452 26 6 0.000062952 0.000820834 0.001643280 27 6 0.000526420 -0.000036757 -0.001142519 28 1 -0.000336984 0.000208921 0.000000268 29 1 -0.000113852 0.000071948 -0.000181137 30 1 0.000409135 0.000176245 0.000499100 31 1 0.000183702 -0.000630340 -0.000217365 32 1 0.000126283 -0.000058972 -0.000054250 33 8 -0.000918415 0.000216955 0.000090964 34 8 0.000138474 -0.000231721 0.000304442 35 8 0.000714933 -0.000061515 0.000254975 36 1 -0.000521449 -0.000426929 -0.000158266 37 8 0.001368742 0.000279325 0.001508685 38 1 -0.000134575 -0.000263525 0.000134949 39 6 -0.001441112 -0.000778773 0.000141619 40 8 -0.000565277 -0.000157467 0.000090923 41 8 0.000958142 0.000543863 -0.000244527 42 6 -0.000215218 0.000474893 0.000145582 43 6 0.000404621 0.000227585 -0.000628464 44 6 0.000135919 0.000120816 -0.000146916 45 6 -0.000308597 0.000623907 -0.000028589 46 6 -0.000337322 -0.000006983 0.000058018 47 1 0.000177370 0.000011905 0.000036439 48 1 -0.000145436 -0.000059667 0.000016147 49 1 0.000195169 -0.000127702 0.000028878 50 1 -0.000027566 0.000057836 -0.000006527 51 1 -0.000000549 -0.000173959 -0.000099654 52 8 -0.000054632 -0.000346439 0.000333735 53 8 -0.000138352 0.000038943 0.000545985 54 8 -0.000403898 -0.000101632 -0.000054555 55 1 0.000292163 0.000000691 -0.000055956 56 8 -0.000398710 -0.000754423 -0.000088125 57 1 0.000211227 0.000277736 -0.000017399 58 6 -0.000855381 0.000332628 -0.000445011 59 8 0.000461463 -0.000623086 0.000148464 60 8 0.000563708 -0.000102320 0.000363177 61 6 -0.000063402 0.000273200 -0.000049646 62 1 -0.000156155 -0.000023832 0.000056797 63 1 -0.000044277 0.000004665 0.000025236 64 1 0.000119496 -0.000039218 -0.000042688 65 6 0.000496903 0.000133122 0.000040022 66 6 0.000631886 -0.002603668 -0.002947566 67 6 -0.002087825 0.001412300 -0.001580641 68 6 -0.000340051 0.000184580 0.000244976 69 6 0.000259162 0.000260380 -0.000063816 70 1 -0.000027562 -0.000056273 0.000144755 71 1 0.001206643 0.000648123 0.000138621 72 1 -0.000275915 -0.000153289 -0.000048618 73 1 0.000025385 -0.000042146 -0.000117259 74 1 0.000210283 0.000069435 0.000104047 75 8 0.000225412 0.001123814 0.000690922 76 8 -0.000547508 0.002947292 -0.000225329 77 1 -0.001904188 -0.000928637 0.001279207 78 8 0.000282065 -0.002467948 0.004858341 79 1 0.002286124 -0.000551765 -0.002130335 80 8 0.000163325 0.000087085 -0.000209698 81 1 0.000197939 0.000146599 -0.000241521 82 6 -0.001839086 -0.001283080 -0.000202323 83 8 0.000509404 0.000594108 0.000120193 84 8 0.000524520 0.000474372 -0.000129101 85 1 0.000166039 0.000592411 -0.000008397 86 6 -0.000002206 -0.000129279 0.000114095 87 1 -0.000030915 -0.000042461 -0.000078507 88 1 0.000069206 0.000025341 0.000041235 89 1 -0.000051902 0.000090301 0.000041832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004858341 RMS 0.000712081 Leave Link 716 at Thu Mar 27 12:54:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004662058 RMS 0.000556061 Search for a local minimum. Step number 36 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55606D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 DE= -2.70D-04 DEPred=-2.80D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 6.2556D-01 3.7086D-01 Trust test= 9.64D-01 RLast= 1.24D-01 DXMaxT set to 3.72D-01 ITU= 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 ITU= 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00098 0.00249 0.00322 0.00429 0.00441 Eigenvalues --- 0.00491 0.00514 0.00541 0.00624 0.00722 Eigenvalues --- 0.00822 0.00870 0.00996 0.01036 0.01172 Eigenvalues --- 0.01196 0.01263 0.01281 0.01331 0.01369 Eigenvalues --- 0.01434 0.01471 0.01502 0.01539 0.01543 Eigenvalues --- 0.01556 0.01590 0.01620 0.01727 0.01831 Eigenvalues --- 0.01877 0.02028 0.02071 0.02190 0.02213 Eigenvalues --- 0.02279 0.02347 0.02661 0.02975 0.03043 Eigenvalues --- 0.03079 0.03282 0.03416 0.03663 0.03724 Eigenvalues --- 0.03781 0.04032 0.04155 0.04306 0.04317 Eigenvalues --- 0.04508 0.04606 0.04692 0.04801 0.04815 Eigenvalues --- 0.04879 0.04943 0.04952 0.04983 0.05065 Eigenvalues --- 0.05153 0.05199 0.05212 0.05272 0.05278 Eigenvalues --- 0.05404 0.05460 0.05596 0.05662 0.05829 Eigenvalues --- 0.05890 0.05979 0.06138 0.06321 0.06429 Eigenvalues --- 0.06500 0.06590 0.06715 0.06809 0.06934 Eigenvalues --- 0.07018 0.07166 0.07215 0.07311 0.07428 Eigenvalues --- 0.07525 0.07570 0.07595 0.07803 0.08033 Eigenvalues --- 0.08124 0.08729 0.08855 0.09277 0.09425 Eigenvalues --- 0.09656 0.09991 0.10088 0.10227 0.10253 Eigenvalues --- 0.10391 0.10695 0.10696 0.10710 0.11243 Eigenvalues --- 0.11732 0.12081 0.12859 0.13004 0.13325 Eigenvalues --- 0.14420 0.15678 0.15752 0.15879 0.15947 Eigenvalues --- 0.15959 0.15977 0.15983 0.15994 0.16000 Eigenvalues --- 0.16001 0.16003 0.16011 0.16020 0.16033 Eigenvalues --- 0.16045 0.16058 0.16088 0.16179 0.16230 Eigenvalues --- 0.16340 0.16730 0.17040 0.17368 0.17595 Eigenvalues --- 0.17789 0.18006 0.18177 0.18984 0.19070 Eigenvalues --- 0.19260 0.19649 0.19983 0.20395 0.20592 Eigenvalues --- 0.20783 0.21104 0.21785 0.22609 0.22975 Eigenvalues --- 0.23506 0.23860 0.24062 0.24611 0.24842 Eigenvalues --- 0.24993 0.25006 0.25039 0.25083 0.25091 Eigenvalues --- 0.25287 0.25793 0.26074 0.26283 0.26436 Eigenvalues --- 0.26705 0.27000 0.27080 0.27281 0.27561 Eigenvalues --- 0.27745 0.27936 0.28125 0.28169 0.28230 Eigenvalues --- 0.28734 0.29641 0.30242 0.30361 0.30418 Eigenvalues --- 0.30477 0.30497 0.30552 0.30641 0.30678 Eigenvalues --- 0.30734 0.30790 0.30865 0.30904 0.30972 Eigenvalues --- 0.31013 0.31044 0.31063 0.31091 0.31237 Eigenvalues --- 0.31408 0.31554 0.31670 0.31764 0.31783 Eigenvalues --- 0.31799 0.31827 0.31897 0.31943 0.31958 Eigenvalues --- 0.31963 0.32350 0.32558 0.33490 0.33963 Eigenvalues --- 0.34333 0.35020 0.37564 0.38203 0.38796 Eigenvalues --- 0.39523 0.39984 0.40324 0.40687 0.40803 Eigenvalues --- 0.40950 0.41261 0.41569 0.41612 0.41777 Eigenvalues --- 0.41971 0.42778 0.43104 0.43257 0.43509 Eigenvalues --- 0.43700 0.43842 0.44295 0.44742 0.44858 Eigenvalues --- 0.45010 0.46097 0.47274 0.51041 0.51936 Eigenvalues --- 0.52379 0.52484 0.53014 0.53342 0.53397 Eigenvalues --- 0.53548 0.53735 0.53816 0.53876 0.53983 Eigenvalues --- 0.54221 0.54267 0.55090 0.59109 0.60825 Eigenvalues --- 0.63974 0.79536 0.88310 0.89171 0.90288 Eigenvalues --- 0.91734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 RFO step: Lambda=-2.19659727D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 4.46D-04 SmlDif= 1.00D-05 RMS Error= 0.1110222057D-02 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.18640 0.06548 -0.05505 -0.19683 Iteration 1 RMS(Cart)= 0.04217468 RMS(Int)= 0.00053096 Iteration 2 RMS(Cart)= 0.00072651 RMS(Int)= 0.00002311 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00002311 ITry= 1 IFail=0 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 3.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53411 0.00040 0.00005 0.00049 0.00054 2.53465 R2 2.60580 -0.00023 -0.00023 -0.00045 -0.00069 2.60511 R3 2.84638 0.00006 -0.00006 0.00003 -0.00003 2.84635 R4 2.89835 -0.00067 -0.00007 -0.00104 -0.00112 2.89723 R5 2.06151 0.00054 0.00026 0.00026 0.00051 2.06202 R6 2.70390 0.00046 0.00053 0.00058 0.00111 2.70501 R7 2.67413 -0.00108 -0.00067 -0.00075 -0.00142 2.67271 R8 2.91313 -0.00014 0.00020 -0.00009 0.00011 2.91324 R9 2.07462 0.00017 0.00033 0.00039 0.00072 2.07534 R10 2.65845 -0.00022 -0.00033 -0.00018 -0.00050 2.65795 R11 2.84841 0.00003 0.00001 0.00014 0.00016 2.84857 R12 2.07533 0.00007 0.00011 -0.00037 -0.00026 2.07507 R13 2.68490 0.00014 0.00035 0.00109 0.00145 2.68635 R14 2.04890 0.00016 0.00008 0.00012 0.00020 2.04910 R15 2.72140 -0.00132 -0.00055 -0.00177 -0.00232 2.71909 R16 1.83528 0.00029 -0.00015 0.00018 0.00003 1.83531 R17 1.83559 0.00004 -0.00001 0.00009 0.00008 1.83567 R18 2.55306 -0.00019 -0.00051 -0.00088 -0.00139 2.55167 R19 2.28524 0.00056 0.00039 0.00048 0.00087 2.28611 R20 2.71530 0.00002 -0.00055 -0.00066 -0.00121 2.71409 R21 2.06290 0.00009 0.00014 0.00007 0.00021 2.06311 R22 2.06567 0.00009 0.00010 -0.00006 0.00005 2.06571 R23 2.06177 0.00016 0.00027 0.00026 0.00053 2.06230 R24 2.89227 0.00135 -0.00011 0.00098 0.00090 2.89318 R25 2.07232 0.00002 0.00008 0.00048 0.00057 2.07289 R26 2.70137 0.00021 0.00131 0.00091 0.00224 2.70362 R27 2.89175 0.00005 -0.00012 -0.00046 -0.00058 2.89117 R28 2.92082 0.00111 0.00125 0.00242 0.00366 2.92448 R29 2.06063 0.00004 0.00021 0.00022 0.00043 2.06106 R30 2.65932 0.00023 0.00105 -0.00007 0.00101 2.66033 R31 2.71282 0.00045 -0.00061 0.00016 -0.00045 2.71237 R32 2.89860 0.00142 -0.00330 -0.00199 -0.00534 2.89327 R33 2.07558 0.00016 0.00041 0.00025 0.00066 2.07624 R34 2.67538 0.00035 0.00079 0.00151 0.00230 2.67768 R35 2.97355 -0.00305 -0.00079 -0.00030 -0.00111 2.97244 R36 2.07599 0.00000 0.00043 0.00018 0.00061 2.07660 R37 2.67366 -0.00060 -0.00087 -0.00109 -0.00197 2.67170 R38 2.06198 0.00041 0.00029 0.00065 0.00094 2.06292 R39 2.70635 0.00031 -0.00062 -0.00138 -0.00200 2.70435 R40 1.85245 0.00064 0.00025 0.00114 0.00139 1.85384 R41 1.83795 -0.00016 -0.00046 -0.00067 -0.00113 1.83681 R42 2.52383 0.00059 0.00048 0.00043 0.00091 2.52474 R43 2.28741 0.00021 -0.00004 0.00024 0.00020 2.28762 R44 1.85846 -0.00004 -0.00030 -0.00002 -0.00032 1.85815 R45 2.89760 -0.00010 0.00019 0.00108 0.00128 2.89887 R46 2.07567 -0.00006 0.00014 -0.00024 -0.00010 2.07556 R47 2.69839 -0.00013 0.00007 -0.00040 -0.00033 2.69806 R48 2.87530 -0.00016 -0.00030 -0.00032 -0.00062 2.87468 R49 2.93914 -0.00009 0.00083 -0.00089 -0.00007 2.93908 R50 2.06542 0.00015 0.00015 -0.00001 0.00014 2.06556 R51 2.69494 -0.00043 -0.00045 -0.00060 -0.00105 2.69389 R52 2.65450 0.00034 0.00014 0.00085 0.00099 2.65549 R53 2.90601 0.00021 -0.00004 0.00024 0.00020 2.90621 R54 2.07508 0.00009 0.00023 0.00007 0.00030 2.07538 R55 2.67447 -0.00009 0.00016 0.00025 0.00041 2.67488 R56 2.97459 0.00037 -0.00074 0.00058 -0.00016 2.97443 R57 2.06453 0.00017 0.00024 0.00002 0.00026 2.06479 R58 2.69945 0.00022 0.00001 0.00045 0.00046 2.69991 R59 2.05582 -0.00001 0.00002 0.00037 0.00039 2.05621 R60 2.70632 0.00008 -0.00018 0.00044 0.00026 2.70657 R61 1.84393 -0.00029 0.00036 0.00012 0.00048 1.84440 R62 1.84484 0.00027 -0.00015 0.00014 -0.00001 1.84483 R63 2.52883 -0.00048 0.00040 -0.00039 0.00002 2.52885 R64 2.29532 0.00059 -0.00004 0.00005 0.00001 2.29533 R65 2.72793 0.00017 0.00003 0.00040 0.00043 2.72837 R66 2.05882 0.00004 0.00018 0.00000 0.00018 2.05900 R67 2.06457 0.00003 0.00013 -0.00004 0.00010 2.06467 R68 2.06335 0.00012 0.00013 0.00010 0.00023 2.06358 R69 2.94813 0.00041 0.00110 0.00080 0.00189 2.95002 R70 2.07236 -0.00002 0.00008 -0.00027 -0.00018 2.07218 R71 2.66342 0.00022 0.00003 0.00117 0.00120 2.66462 R72 2.91418 -0.00015 0.00038 0.00063 0.00101 2.91519 R73 2.92638 -0.00051 -0.00024 -0.00062 -0.00086 2.92552 R74 2.07207 0.00018 0.00011 -0.00017 -0.00006 2.07201 R75 2.73143 -0.00101 -0.00031 -0.00211 -0.00241 2.72901 R76 2.59068 0.00317 0.00000 0.00293 0.00293 2.59361 R77 2.91082 -0.00031 -0.00009 -0.00035 -0.00044 2.91037 R78 2.07180 0.00135 0.00047 0.00145 0.00192 2.07372 R79 2.71313 -0.00466 -0.00095 -0.00509 -0.00604 2.70709 R80 2.90335 -0.00023 -0.00064 -0.00122 -0.00187 2.90148 R81 2.06849 0.00026 0.00017 0.00028 0.00044 2.06893 R82 2.67648 0.00061 0.00049 0.00093 0.00141 2.67790 R83 2.07064 0.00011 0.00017 0.00009 0.00027 2.07091 R84 1.84849 -0.00108 -0.00050 -0.00192 -0.00242 1.84607 R85 1.82559 0.00237 0.00011 0.00135 0.00146 1.82706 R86 1.84744 0.00007 0.00009 0.00004 0.00012 1.84756 R87 2.52043 0.00024 -0.00020 0.00022 0.00001 2.52044 R88 2.30284 -0.00011 0.00029 -0.00016 0.00013 2.30297 R89 2.72290 0.00012 0.00019 0.00013 0.00033 2.72323 R90 2.06408 0.00006 0.00010 -0.00001 0.00009 2.06416 R91 2.06602 0.00007 0.00010 0.00008 0.00018 2.06621 R92 2.05831 0.00010 0.00014 0.00007 0.00021 2.05852 A1 2.16550 -0.00003 0.00028 -0.00034 -0.00007 2.16543 A2 2.10721 0.00015 -0.00019 0.00033 0.00015 2.10736 A3 2.01010 -0.00012 -0.00008 -0.00004 -0.00012 2.00999 A4 1.94608 -0.00002 -0.00027 0.00007 -0.00020 1.94588 A5 1.95531 0.00037 -0.00102 -0.00160 -0.00265 1.95266 A6 1.87230 -0.00120 0.00200 -0.00161 0.00039 1.87268 A7 1.84366 -0.00033 0.00037 0.00058 0.00095 1.84461 A8 1.91855 0.00064 0.00008 0.00263 0.00271 1.92127 A9 1.92870 0.00060 -0.00124 0.00008 -0.00115 1.92755 A10 1.92681 -0.00019 0.00028 -0.00123 -0.00097 1.92584 A11 1.86239 0.00022 -0.00063 0.00032 -0.00032 1.86207 A12 1.94811 -0.00041 0.00130 -0.00006 0.00124 1.94935 A13 1.88401 0.00003 -0.00084 0.00025 -0.00058 1.88343 A14 1.98876 0.00033 0.00024 -0.00053 -0.00029 1.98847 A15 1.84644 0.00006 -0.00054 0.00146 0.00092 1.84736 A16 1.91482 0.00005 -0.00028 0.00032 0.00003 1.91485 A17 1.89421 0.00000 0.00092 0.00020 0.00112 1.89532 A18 1.96333 -0.00002 -0.00044 -0.00019 -0.00063 1.96269 A19 1.91941 -0.00005 0.00064 0.00076 0.00140 1.92081 A20 1.95297 0.00001 -0.00063 -0.00074 -0.00136 1.95161 A21 1.81593 0.00001 -0.00009 -0.00033 -0.00043 1.81551 A22 2.14531 -0.00003 -0.00001 -0.00022 -0.00026 2.14506 A23 2.06842 -0.00001 -0.00018 -0.00003 -0.00022 2.06819 A24 2.06945 0.00004 0.00020 0.00025 0.00045 2.06990 A25 2.02757 -0.00030 -0.00057 -0.00176 -0.00236 2.02521 A26 2.01728 0.00141 -0.00237 0.00326 0.00089 2.01817 A27 1.88011 -0.00014 0.00069 0.00003 0.00072 1.88083 A28 1.87896 0.00018 -0.00031 0.00020 -0.00011 1.87884 A29 2.09207 -0.00007 -0.00001 0.00038 0.00036 2.09244 A30 2.10814 -0.00023 -0.00001 -0.00087 -0.00088 2.10726 A31 2.08294 0.00029 0.00004 0.00046 0.00050 2.08344 A32 2.15737 0.00014 0.00076 0.00204 0.00280 2.16017 A33 1.83411 0.00001 0.00023 0.00038 0.00061 1.83472 A34 1.95028 -0.00005 0.00004 0.00030 0.00034 1.95062 A35 1.93540 0.00005 0.00007 0.00014 0.00021 1.93561 A36 1.90881 0.00004 0.00010 0.00014 0.00024 1.90904 A37 1.92122 -0.00003 -0.00019 -0.00043 -0.00062 1.92060 A38 1.91264 -0.00003 -0.00024 -0.00049 -0.00074 1.91190 A39 1.85899 -0.00032 -0.00144 -0.00058 -0.00202 1.85697 A40 1.94237 -0.00029 -0.00001 -0.00058 -0.00067 1.94170 A41 1.98298 0.00111 0.00144 0.00452 0.00599 1.98897 A42 1.92906 0.00013 0.00003 -0.00286 -0.00283 1.92623 A43 1.87002 -0.00022 -0.00068 -0.00093 -0.00161 1.86841 A44 1.87940 -0.00039 0.00061 0.00022 0.00085 1.88025 A45 1.89978 -0.00042 0.00080 -0.00086 -0.00004 1.89974 A46 1.96274 -0.00003 -0.00212 0.00097 -0.00125 1.96149 A47 1.98132 0.00121 -0.00021 -0.00025 -0.00045 1.98088 A48 1.86272 -0.00021 -0.00073 -0.00107 -0.00181 1.86091 A49 1.80655 -0.00042 0.00028 0.00052 0.00079 1.80734 A50 1.93970 -0.00026 0.00214 0.00053 0.00274 1.94244 A51 1.88987 -0.00002 -0.00225 0.00092 -0.00146 1.88841 A52 1.87132 -0.00007 -0.00047 -0.00060 -0.00102 1.87030 A53 1.98684 0.00039 0.00245 0.00077 0.00326 1.99010 A54 1.87616 0.00045 0.00244 0.00213 0.00464 1.88080 A55 1.90113 -0.00070 -0.00007 -0.00310 -0.00313 1.89799 A56 1.93493 -0.00002 -0.00210 0.00006 -0.00206 1.93287 A57 1.93589 0.00045 -0.00309 0.00082 -0.00245 1.93344 A58 1.89554 -0.00016 0.00243 0.00074 0.00323 1.89877 A59 1.83546 0.00157 -0.00064 -0.00063 -0.00121 1.83425 A60 1.90152 0.00012 0.00011 -0.00226 -0.00209 1.89943 A61 1.95557 -0.00197 0.00174 0.00051 0.00229 1.95786 A62 1.93864 0.00006 -0.00058 0.00095 0.00033 1.93897 A63 1.93493 0.00084 0.00365 0.00288 0.00658 1.94151 A64 1.90441 -0.00222 0.00280 -0.00218 0.00065 1.90506 A65 1.90452 0.00070 -0.00212 0.00138 -0.00074 1.90377 A66 1.91691 0.00094 -0.00107 0.00021 -0.00105 1.91587 A67 1.88889 -0.00033 -0.00175 -0.00070 -0.00244 1.88646 A68 1.91404 0.00010 -0.00156 -0.00160 -0.00313 1.91091 A69 2.04046 0.00040 -0.00250 -0.00165 -0.00423 2.03624 A70 2.09058 0.00243 0.00102 0.00203 0.00305 2.09362 A71 1.86978 0.00047 0.00018 0.00169 0.00187 1.87166 A72 1.86358 -0.00052 0.00064 0.00079 0.00143 1.86501 A73 2.02275 0.00056 -0.00060 0.00026 -0.00046 2.02229 A74 2.11589 -0.00024 0.00096 0.00052 0.00136 2.11726 A75 2.14349 -0.00030 -0.00056 -0.00073 -0.00141 2.14208 A76 1.93026 0.00079 -0.00062 0.00353 0.00291 1.93317 A77 1.89582 0.00007 -0.00069 -0.00053 -0.00122 1.89460 A78 1.88605 -0.00021 -0.00034 -0.00047 -0.00081 1.88524 A79 1.95070 -0.00005 -0.00142 0.00001 -0.00141 1.94929 A80 1.91834 0.00014 0.00066 0.00053 0.00119 1.91953 A81 1.86090 -0.00004 0.00026 -0.00009 0.00016 1.86106 A82 1.95143 0.00010 0.00151 0.00055 0.00205 1.95348 A83 1.93736 -0.00013 0.00047 0.00025 0.00072 1.93807 A84 1.96579 0.00002 0.00017 -0.00024 -0.00008 1.96571 A85 1.88733 0.00051 0.00018 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0.00354 0.00386 -2.82113 D193 1.45037 0.00048 0.00023 0.00501 0.00524 1.45561 D194 2.37851 -0.00050 -0.00427 -0.01920 -0.02348 2.35503 D195 -0.80688 0.00020 -0.01244 -0.00628 -0.01872 -0.82560 D196 -1.87610 -0.00028 -0.00358 -0.01776 -0.02134 -1.89744 D197 1.22170 0.00042 -0.01175 -0.00484 -0.01659 1.20512 D198 0.12912 -0.00043 -0.00335 -0.01923 -0.02258 0.10654 D199 -3.05627 0.00027 -0.01151 -0.00631 -0.01782 -3.07409 D200 1.54674 0.00038 -0.00269 0.01174 0.00904 1.55579 D201 -0.56523 0.00010 -0.00164 0.01371 0.01206 -0.55317 D202 -2.63993 0.00044 -0.00192 0.01198 0.01005 -2.62988 D203 -0.51016 0.00022 -0.00189 0.00908 0.00719 -0.50297 D204 -2.62213 -0.00006 -0.00084 0.01104 0.01021 -2.61192 D205 1.58635 0.00029 -0.00112 0.00932 0.00820 1.59455 D206 -2.62338 0.00072 -0.00400 0.00800 0.00399 -2.61939 D207 1.54783 0.00044 -0.00295 0.00997 0.00701 1.55484 D208 -0.52687 0.00079 -0.00323 0.00824 0.00500 -0.52187 D209 1.24833 -0.00026 0.00115 -0.00372 -0.00258 1.24575 D210 -0.83231 0.00028 0.00199 -0.00529 -0.00331 -0.83562 D211 -2.89645 0.00080 0.00342 -0.00120 0.00221 -2.89423 D212 0.43742 0.00142 -0.00579 0.02418 0.01839 0.45581 D213 2.56506 0.00121 -0.00674 0.02236 0.01561 2.58067 D214 -1.66144 0.00075 -0.00775 0.02131 0.01356 -1.64788 D215 -0.54473 -0.00037 0.00039 -0.01343 -0.01304 -0.55777 D216 1.49509 -0.00033 0.00091 -0.01377 -0.01286 1.48223 D217 -2.77696 -0.00039 0.00041 -0.01376 -0.01334 -2.79030 D218 1.55868 0.00010 -0.00120 -0.01537 -0.01658 1.54210 D219 -2.68468 0.00014 -0.00068 -0.01571 -0.01640 -2.70108 D220 -0.67355 0.00008 -0.00118 -0.01570 -0.01688 -0.69043 D221 -2.60735 -0.00034 0.00008 -0.01503 -0.01494 -2.62229 D222 -0.56753 -0.00031 0.00061 -0.01537 -0.01476 -0.58229 D223 1.44361 -0.00037 0.00011 -0.01536 -0.01525 1.42836 D224 2.85031 0.00071 0.04610 0.04089 0.08700 2.93731 D225 -1.31981 0.00064 0.04566 0.03968 0.08533 -1.23448 D226 0.79153 0.00050 0.04669 0.03956 0.08625 0.87778 D227 -1.10406 -0.00007 0.00157 0.01410 0.01567 -1.08840 D228 0.98713 0.00002 0.00141 0.01207 0.01347 1.00060 D229 3.08232 0.00013 0.00154 0.01235 0.01389 3.09621 D230 -3.13254 -0.00012 0.00112 0.01459 0.01572 -3.11682 D231 -1.04135 -0.00003 0.00095 0.01256 0.01352 -1.02783 D232 1.05385 0.00007 0.00109 0.01285 0.01394 1.06779 D233 1.11653 -0.00008 0.00119 0.01455 0.01574 1.13227 D234 -3.07547 0.00001 0.00102 0.01252 0.01354 -3.06192 D235 -0.98027 0.00011 0.00116 0.01281 0.01396 -0.96631 D236 1.09334 -0.00008 -0.00284 -0.01018 -0.01303 1.08031 D237 -1.12719 -0.00002 -0.00270 -0.00877 -0.01146 -1.13865 D238 3.10771 -0.00005 -0.00301 -0.00953 -0.01255 3.09516 D239 3.11009 0.00028 -0.00221 0.00584 0.00363 3.11372 D240 0.01268 -0.00041 0.00602 -0.00716 -0.00114 0.01153 D241 -0.99268 0.00001 -0.00032 0.00406 0.00374 -0.98893 D242 1.11684 0.00004 -0.00012 0.00420 0.00408 1.12092 D243 -3.08408 0.00002 -0.00027 0.00392 0.00366 -3.08042 Item Value Threshold Converged? Maximum Force 0.004662 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.221306 0.001800 NO RMS Displacement 0.042178 0.001200 NO Predicted change in Energy=-2.835121D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:54:20 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.259089 -0.651496 -0.272881 2 6 0 5.671327 0.023071 1.372024 3 6 0 6.501300 1.295797 1.576628 4 6 0 7.060704 1.793226 0.228955 5 6 0 7.549974 0.620767 -0.582339 6 1 0 7.351803 1.018651 2.213755 7 1 0 6.260294 2.316675 -0.310605 8 1 0 8.171598 0.813109 -1.449737 9 1 0 5.315712 -0.379282 2.321924 10 8 0 6.440244 -1.024405 0.771568 11 8 0 4.573759 0.364724 0.548025 12 8 0 5.786854 2.272675 2.293281 13 1 0 4.927459 2.391097 1.856644 14 8 0 8.069814 2.781217 0.391404 15 1 0 8.817846 2.365414 0.850927 16 6 0 7.797073 -1.787945 -1.102202 17 8 0 7.972098 -3.004653 -0.543405 18 8 0 8.065063 -1.627665 -2.270963 19 6 0 8.091277 -3.223879 0.870988 20 1 0 8.699321 -4.125291 0.969240 21 1 0 8.594219 -2.390983 1.369246 22 1 0 7.111331 -3.382495 1.324343 23 6 0 2.197676 -0.140519 0.878862 24 6 0 1.238630 -0.004710 -1.334385 25 6 0 2.020686 -1.327980 -1.514157 26 6 0 3.475006 -1.083567 -1.102660 27 6 0 3.562374 -0.648905 0.406510 28 1 0 1.596542 -1.030199 1.103261 29 1 0 2.011409 -1.566890 -2.586526 30 1 0 4.042188 -2.015155 -1.236836 31 1 0 3.833257 -1.511171 1.018734 32 1 0 1.509304 0.676980 -2.141596 33 8 0 1.560891 0.649132 -0.130018 34 8 0 -0.181162 -0.154457 -1.482454 35 8 0 1.508014 -2.408810 -0.754699 36 1 0 0.693945 -2.720169 -1.204949 37 8 0 3.940239 -0.074229 -1.976517 38 1 0 4.720273 0.325130 -1.555990 39 6 0 2.255287 0.696412 2.158295 40 8 0 1.450159 1.761986 2.194573 41 8 0 2.945550 0.365338 3.096041 42 6 0 -2.186267 0.430476 -0.339595 43 6 0 -3.796552 -1.071394 -1.191269 44 6 0 -3.020840 -2.128960 -0.355351 45 6 0 -1.496707 -1.999417 -0.514652 46 6 0 -0.982578 -0.520373 -0.354703 47 1 0 -2.733613 0.286427 0.601689 48 1 0 -3.306020 -3.121577 -0.728886 49 1 0 -1.051661 -2.624031 0.263583 50 1 0 -0.428239 -0.398243 0.573605 51 1 0 -4.046074 -1.460210 -2.181884 52 8 0 -3.024486 0.099383 -1.446953 53 8 0 -4.961634 -0.726879 -0.485189 54 8 0 -3.294113 -2.016501 1.028945 55 1 0 -4.249212 -2.189089 1.131940 56 8 0 -1.083947 -2.534418 -1.773490 57 1 0 -0.908557 -1.762674 -2.345068 58 6 0 -1.751725 1.887948 -0.371901 59 8 0 -2.456544 2.636293 -1.228649 60 8 0 -0.889247 2.326106 0.362603 61 6 0 -2.089915 4.032042 -1.273357 62 1 0 -2.721071 4.471135 -2.045376 63 1 0 -2.272993 4.503174 -0.304731 64 1 0 -1.034051 4.136630 -1.531580 65 6 0 -7.377033 -0.848308 -0.219488 66 6 0 -7.059493 1.413371 0.437879 67 6 0 -6.391831 1.864190 -0.884112 68 6 0 -6.340003 0.712693 -1.905527 69 6 0 -6.191337 -0.650856 -1.215540 70 1 0 -8.150450 -1.432078 -0.732771 71 1 0 -5.373124 2.208283 -0.664917 72 1 0 -7.305489 0.715377 -2.421747 73 1 0 -6.204868 -1.446010 -1.969527 74 1 0 -6.304743 1.005282 1.120554 75 8 0 -8.004112 0.363330 0.136836 76 8 0 -7.703409 2.446410 1.071837 77 1 0 -7.944522 3.082002 0.370257 78 8 0 -7.179173 2.943728 -1.400673 79 1 0 -6.691260 3.366464 -2.120400 80 8 0 -5.362891 0.939146 -2.906572 81 1 0 -4.488384 0.985413 -2.471864 82 6 0 -6.946824 -1.708011 0.986994 83 8 0 -7.365675 -1.203236 2.148321 84 8 0 -6.330412 -2.753667 0.878297 85 1 0 0.938335 1.840760 1.358696 86 6 0 -7.034556 -1.968361 3.323746 87 1 0 -7.420976 -2.986329 3.236800 88 1 0 -5.950410 -2.004608 3.460922 89 1 0 -7.507022 -1.441339 4.151784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1315142 0.0224256 0.0216481 Leave Link 202 at Thu Mar 27 12:54:20 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7769.4530821288 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:54:20 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 724 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:54:23 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:54:23 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.003064 0.003335 0.002507 Rot= 1.000000 -0.000563 0.000101 -0.000128 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86107225033 Leave Link 401 at Thu Mar 27 12:54:29 2014, MaxMem= 1048576000 cpu: 43.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95666741371 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95666741371 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-03 BMatP= 4.92D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.347 Goal= None Shift= 0.000 GapD= 1.347 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.43D-04 MaxDP=1.34D-02 OVMax= 1.20D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -2856.96527478520 Delta-E= -0.008607371492 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96527478520 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-05 BMatP= 4.92D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.521D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.520D-01 0.105D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=2.35D-03 DE=-8.61D-03 OVMax= 3.10D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 1.08D+00 E= -2856.96526141043 Delta-E= 0.000013374771 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96527478520 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 9.67D-05 IDIUse=3 WtCom= 3.40D-01 WtEn= 6.60D-01 Coeff-Com: -0.469D-01 0.652D+00 0.395D+00 Coeff-En: 0.000D+00 0.533D+00 0.467D+00 Coeff: -0.159D-01 0.573D+00 0.443D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=2.66D-03 DE= 1.34D-05 OVMax= 2.79D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.81D-06 CP: 1.00D+00 1.09D+00 3.98D-01 E= -2856.96538462439 Delta-E= -0.000123213962 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96538462439 IErMin= 4 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 9.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.191D-01 0.216D+00 0.297D+00 0.506D+00 Coeff-En: 0.000D+00 0.000D+00 0.162D+00 0.838D+00 Coeff: -0.191D-01 0.216D+00 0.296D+00 0.507D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.89D-06 MaxDP=8.73D-04 DE=-1.23D-04 OVMax= 1.14D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96534765015 Delta-E= 0.000036974239 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96534765015 IErMin= 1 ErrMin= 6.23D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 8.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.89D-06 MaxDP=8.73D-04 DE= 3.70D-05 OVMax= 6.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 E= -2856.96534972789 Delta-E= -0.000002077739 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96534972789 IErMin= 1 ErrMin= 6.23D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-06 BMatP= 8.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D+00 0.526D+00 Coeff: 0.474D+00 0.526D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=5.18D-04 DE=-2.08D-06 OVMax= 7.43D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 9.77D-01 E= -2856.96535280940 Delta-E= -0.000003081515 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96535280940 IErMin= 3 ErrMin= 5.98D-05 ErrMax= 5.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 7.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-01 0.387D+00 0.588D+00 Coeff: 0.244D-01 0.387D+00 0.588D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.90D-04 DE=-3.08D-06 OVMax= 3.65D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.70D-07 CP: 1.00D+00 9.94D-01 6.26D-01 E= -2856.96535481403 Delta-E= -0.000002004628 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96535481403 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.228D+00 0.382D+00 0.396D+00 Coeff: -0.603D-02 0.228D+00 0.382D+00 0.396D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=5.59D-05 DE=-2.00D-06 OVMax= 5.81D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 9.95D-01 6.34D-01 4.33D-01 E= -2856.96535499778 Delta-E= -0.000000183749 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96535499778 IErMin= 5 ErrMin= 6.33D-07 ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 2.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02 0.106D+00 0.179D+00 0.198D+00 0.520D+00 Coeff: -0.335D-02 0.106D+00 0.179D+00 0.198D+00 0.520D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=4.62D-06 DE=-1.84D-07 OVMax= 7.83D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 1.00D+00 9.96D-01 6.34D-01 4.39D-01 7.86D-01 E= -2856.96535499936 Delta-E= -0.000000001579 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96535499936 IErMin= 6 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-03 0.184D-01 0.316D-01 0.386D-01 0.256D+00 0.656D+00 Coeff: -0.750D-03 0.184D-01 0.316D-01 0.386D-01 0.256D+00 0.656D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=1.72D-06 DE=-1.58D-09 OVMax= 2.99D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 9.96D-01 6.34D-01 4.39D-01 8.32D-01 CP: 8.52D-01 E= -2856.96535499944 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96535499944 IErMin= 7 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-04-0.166D-02-0.255D-02-0.478D-03 0.973D-01 0.413D+00 Coeff-Com: 0.494D+00 Coeff: -0.596D-04-0.166D-02-0.255D-02-0.478D-03 0.973D-01 0.413D+00 Coeff: 0.494D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.47D-09 MaxDP=7.85D-07 DE=-8.37D-11 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2856.96535500 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0086 KE= 2.832472753576D+03 PE=-2.223056748837D+04 EE= 8.771676297670D+03 Leave Link 502 at Thu Mar 27 12:57:23 2014, MaxMem= 1048576000 cpu: 1390.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 12:57:24 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 12:57:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 12:58:18 2014, MaxMem= 1048576000 cpu: 435.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.42173218D+00-4.01455321D-01-2.10255711D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237562 -0.000224024 -0.000006270 2 6 -0.001685891 0.001355681 -0.001582816 3 6 0.000202983 0.000184370 0.000249301 4 6 -0.000129806 0.000156847 0.000010063 5 6 0.000060143 0.000257766 0.000020180 6 1 -0.000035799 -0.000065435 0.000008819 7 1 -0.000145061 -0.000183127 0.000040310 8 1 0.000086325 0.000030098 -0.000047334 9 1 0.000144582 -0.000561728 0.000380915 10 8 0.000630855 -0.000539595 0.000476180 11 8 0.000672142 -0.000552670 -0.001547409 12 8 0.000065723 0.000035975 -0.000080178 13 1 -0.000378793 -0.000396267 0.000030903 14 8 -0.000169265 -0.000195522 -0.000000851 15 1 0.000084556 0.000074397 -0.000038754 16 6 0.000511743 -0.000044263 0.000112599 17 8 -0.000057825 -0.000115592 -0.000409458 18 8 -0.000295516 0.000006796 -0.000053037 19 6 -0.000107943 -0.000054119 0.000394949 20 1 0.000005782 -0.000017660 -0.000067353 21 1 0.000035691 0.000068149 -0.000006285 22 1 -0.000004176 0.000020225 -0.000014118 23 6 0.001213605 0.001439345 0.000304729 24 6 0.000013238 0.000124518 0.001039926 25 6 -0.001683471 -0.000907453 -0.002052736 26 6 0.000902977 0.000342268 0.002020174 27 6 0.000673332 -0.000868190 -0.000696167 28 1 -0.000026386 0.000437798 0.000163173 29 1 0.000096425 0.000240361 0.000032135 30 1 0.000124530 0.000174104 0.000420710 31 1 0.000077020 -0.000494808 -0.000224712 32 1 0.000029273 -0.000310054 0.000009619 33 8 -0.001359037 -0.000221617 0.000096993 34 8 0.000003799 0.000002801 -0.000048611 35 8 0.000203202 0.000416412 -0.000138292 36 1 -0.000016966 -0.000068164 -0.000012458 37 8 0.001709679 0.000473060 0.001177855 38 1 -0.000054890 0.000206691 0.000285810 39 6 -0.002001209 -0.000909761 0.000302283 40 8 -0.000057396 0.000154811 -0.000040690 41 8 0.001273651 0.000663068 -0.000627480 42 6 0.000496575 0.000312076 -0.000110236 43 6 0.000134718 -0.000015183 -0.000401477 44 6 0.000309250 -0.000092510 -0.000087289 45 6 0.000142436 0.000504804 -0.000232599 46 6 -0.000844245 0.000062674 0.000875316 47 1 0.000073365 0.000094794 -0.000074719 48 1 -0.000171477 0.000034829 -0.000010961 49 1 0.000084657 -0.000138016 -0.000004327 50 1 0.000143854 0.000007564 -0.000190970 51 1 0.000086582 -0.000171012 -0.000018069 52 8 -0.000270407 -0.000372824 0.000021472 53 8 -0.000466775 -0.001048144 0.000924276 54 8 -0.000873212 -0.000322988 -0.000043494 55 1 0.000632888 0.000283230 -0.000030660 56 8 -0.000605803 -0.000897994 -0.000067536 57 1 0.000129652 0.000346413 -0.000047649 58 6 -0.001224424 0.000611777 -0.000147676 59 8 0.000614188 -0.000653147 0.000117449 60 8 0.000843231 -0.000154288 0.000114244 61 6 -0.000066970 0.000266521 -0.000011316 62 1 -0.000079838 -0.000053663 0.000093359 63 1 -0.000036088 -0.000039001 -0.000034112 64 1 0.000049280 -0.000042773 -0.000034555 65 6 0.000621918 0.000149734 0.000136941 66 6 0.000808620 -0.001773715 -0.001813199 67 6 -0.001324154 0.000798949 -0.001117459 68 6 -0.000475901 0.000160464 -0.000138609 69 6 -0.000262392 0.000308568 0.000064764 70 1 0.000172698 -0.000077549 -0.000147048 71 1 0.000759785 0.000499901 -0.000043999 72 1 -0.000149923 -0.000215968 -0.000046651 73 1 0.000019137 -0.000096973 0.000064822 74 1 0.000124914 0.000044551 -0.000093860 75 8 0.000100729 0.000631836 0.000519384 76 8 -0.000374682 0.002164307 -0.000380394 77 1 -0.001754255 -0.000554344 0.000763545 78 8 0.000186437 -0.001359072 0.004295662 79 1 0.001754777 -0.000735453 -0.001903688 80 8 0.000367234 0.000279572 -0.000087281 81 1 -0.000046019 0.000520623 -0.000016696 82 6 -0.000998395 -0.001097359 -0.000325857 83 8 0.000319990 0.000527473 0.000186493 84 8 0.000645872 0.001099796 -0.000464869 85 1 0.000044291 0.000100678 0.000081941 86 6 -0.000021428 -0.000060248 0.000013771 87 1 0.000002147 -0.000000810 -0.000055986 88 1 0.000014586 -0.000008027 0.000029569 89 1 -0.000011690 0.000034440 -0.000002381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004295662 RMS 0.000652994 Leave Link 716 at Thu Mar 27 12:58:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003506583 RMS 0.000530443 Search for a local minimum. Step number 37 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53044D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 DE= -2.68D-04 DEPred=-2.84D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 6.2556D-01 7.4649D-01 Trust test= 9.45D-01 RLast= 2.49D-01 DXMaxT set to 6.26D-01 ITU= 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 ITU= 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00089 0.00249 0.00313 0.00393 0.00437 Eigenvalues --- 0.00487 0.00530 0.00586 0.00621 0.00703 Eigenvalues --- 0.00842 0.00863 0.01009 0.01042 0.01142 Eigenvalues --- 0.01201 0.01266 0.01282 0.01369 0.01389 Eigenvalues --- 0.01436 0.01483 0.01506 0.01541 0.01543 Eigenvalues --- 0.01558 0.01589 0.01635 0.01728 0.01752 Eigenvalues --- 0.01871 0.02009 0.02169 0.02190 0.02215 Eigenvalues --- 0.02339 0.02390 0.02690 0.02967 0.03043 Eigenvalues --- 0.03087 0.03371 0.03411 0.03656 0.03722 Eigenvalues --- 0.03819 0.04033 0.04212 0.04316 0.04332 Eigenvalues --- 0.04508 0.04604 0.04682 0.04802 0.04813 Eigenvalues --- 0.04872 0.04881 0.04976 0.04997 0.05060 Eigenvalues --- 0.05152 0.05185 0.05219 0.05277 0.05280 Eigenvalues --- 0.05434 0.05460 0.05596 0.05661 0.05839 Eigenvalues --- 0.05928 0.06014 0.06134 0.06395 0.06424 Eigenvalues --- 0.06518 0.06594 0.06706 0.06800 0.06937 Eigenvalues --- 0.07056 0.07164 0.07209 0.07322 0.07478 Eigenvalues --- 0.07549 0.07572 0.07637 0.07814 0.08035 Eigenvalues --- 0.08196 0.08786 0.09054 0.09300 0.09411 Eigenvalues --- 0.09654 0.10015 0.10086 0.10228 0.10253 Eigenvalues --- 0.10450 0.10697 0.10698 0.10705 0.11473 Eigenvalues --- 0.11660 0.12073 0.12826 0.13050 0.13324 Eigenvalues --- 0.14554 0.15598 0.15757 0.15880 0.15932 Eigenvalues --- 0.15958 0.15967 0.15981 0.15994 0.16001 Eigenvalues --- 0.16001 0.16003 0.16012 0.16020 0.16029 Eigenvalues --- 0.16049 0.16060 0.16118 0.16172 0.16227 Eigenvalues --- 0.16382 0.16757 0.16939 0.17286 0.17574 Eigenvalues --- 0.17809 0.18010 0.18159 0.18949 0.19084 Eigenvalues --- 0.19238 0.19590 0.20057 0.20315 0.20536 Eigenvalues --- 0.20790 0.21176 0.21794 0.22670 0.23165 Eigenvalues --- 0.23374 0.23722 0.24066 0.24617 0.24933 Eigenvalues --- 0.24990 0.25008 0.25040 0.25070 0.25133 Eigenvalues --- 0.25316 0.25709 0.26091 0.26275 0.26504 Eigenvalues --- 0.26734 0.26906 0.27263 0.27496 0.27563 Eigenvalues --- 0.27892 0.27957 0.28070 0.28132 0.28593 Eigenvalues --- 0.28981 0.29771 0.30289 0.30362 0.30429 Eigenvalues --- 0.30488 0.30499 0.30560 0.30658 0.30712 Eigenvalues --- 0.30757 0.30800 0.30860 0.30909 0.30971 Eigenvalues --- 0.31012 0.31044 0.31064 0.31084 0.31345 Eigenvalues --- 0.31543 0.31656 0.31690 0.31776 0.31797 Eigenvalues --- 0.31823 0.31887 0.31940 0.31950 0.31960 Eigenvalues --- 0.31985 0.32363 0.32797 0.33499 0.33936 Eigenvalues --- 0.34352 0.35528 0.37454 0.38045 0.38715 Eigenvalues --- 0.39380 0.40083 0.40359 0.40687 0.40885 Eigenvalues --- 0.40992 0.41293 0.41495 0.41617 0.41795 Eigenvalues --- 0.41970 0.42769 0.43044 0.43141 0.43487 Eigenvalues --- 0.43752 0.43841 0.44291 0.44577 0.44751 Eigenvalues --- 0.45143 0.46147 0.47120 0.48803 0.52110 Eigenvalues --- 0.52307 0.52418 0.53262 0.53353 0.53398 Eigenvalues --- 0.53623 0.53701 0.53819 0.53887 0.54025 Eigenvalues --- 0.54260 0.54411 0.55045 0.56900 0.60037 Eigenvalues --- 0.63368 0.75455 0.88209 0.89266 0.90315 Eigenvalues --- 0.91122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.36440298D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.46D-04 SmlDif= 1.00D-05 RMS Error= 0.1287575091D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.28059 0.60544 -0.86242 -0.40736 0.38375 Iteration 1 RMS(Cart)= 0.03368496 RMS(Int)= 0.00057630 Iteration 2 RMS(Cart)= 0.00080825 RMS(Int)= 0.00002929 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00002927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002927 ITry= 1 IFail=0 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 6.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53465 0.00038 0.00050 0.00063 0.00114 2.53579 R2 2.60511 0.00000 -0.00078 0.00010 -0.00067 2.60444 R3 2.84635 0.00018 0.00044 0.00069 0.00114 2.84749 R4 2.89723 -0.00061 -0.00092 -0.00083 -0.00176 2.89548 R5 2.06202 0.00049 0.00030 0.00019 0.00050 2.06252 R6 2.70501 0.00051 0.00083 0.00097 0.00179 2.70680 R7 2.67271 -0.00140 -0.00135 -0.00192 -0.00327 2.66945 R8 2.91324 -0.00017 -0.00024 0.00007 -0.00018 2.91306 R9 2.07534 -0.00001 0.00026 0.00011 0.00037 2.07571 R10 2.65795 -0.00012 -0.00028 -0.00030 -0.00058 2.65737 R11 2.84857 0.00011 0.00006 0.00071 0.00078 2.84934 R12 2.07507 0.00000 -0.00049 -0.00044 -0.00093 2.07414 R13 2.68635 -0.00015 0.00114 0.00053 0.00167 2.68802 R14 2.04910 0.00009 0.00001 0.00009 0.00010 2.04921 R15 2.71909 -0.00131 -0.00184 -0.00201 -0.00386 2.71523 R16 1.83531 0.00027 -0.00002 0.00023 0.00021 1.83552 R17 1.83567 0.00002 0.00013 0.00001 0.00014 1.83581 R18 2.55167 0.00004 -0.00157 -0.00075 -0.00231 2.54935 R19 2.28611 -0.00001 0.00054 -0.00022 0.00032 2.28643 R20 2.71409 0.00029 -0.00103 -0.00015 -0.00118 2.71291 R21 2.06311 0.00001 -0.00006 0.00002 -0.00004 2.06307 R22 2.06571 0.00006 -0.00006 -0.00018 -0.00023 2.06548 R23 2.06230 0.00000 0.00021 -0.00001 0.00020 2.06250 R24 2.89318 0.00089 -0.00079 0.00210 0.00126 2.89444 R25 2.07289 -0.00031 0.00005 0.00016 0.00021 2.07310 R26 2.70362 -0.00019 0.00146 0.00106 0.00250 2.70612 R27 2.89117 -0.00026 -0.00052 0.00043 -0.00009 2.89108 R28 2.92448 0.00064 0.00198 0.00156 0.00353 2.92802 R29 2.06106 -0.00019 0.00029 -0.00050 -0.00021 2.06086 R30 2.66033 -0.00005 0.00112 -0.00138 -0.00031 2.66002 R31 2.71237 0.00042 -0.00178 0.00157 -0.00021 2.71216 R32 2.89327 0.00254 -0.00273 -0.00041 -0.00306 2.89021 R33 2.07624 -0.00008 0.00032 -0.00029 0.00003 2.07627 R34 2.67768 -0.00041 0.00212 0.00017 0.00228 2.67997 R35 2.97244 -0.00283 -0.00103 0.00024 -0.00076 2.97168 R36 2.07660 -0.00013 0.00031 -0.00030 0.00001 2.07661 R37 2.67170 0.00012 -0.00216 0.00039 -0.00177 2.66993 R38 2.06292 0.00028 0.00048 0.00043 0.00091 2.06383 R39 2.70435 0.00035 -0.00110 -0.00144 -0.00254 2.70180 R40 1.85384 0.00004 0.00097 0.00054 0.00151 1.85535 R41 1.83681 0.00016 -0.00095 -0.00020 -0.00115 1.83567 R42 2.52474 0.00021 0.00056 -0.00035 0.00021 2.52495 R43 2.28762 0.00006 -0.00016 0.00004 -0.00012 2.28749 R44 1.85815 -0.00008 -0.00042 0.00018 -0.00024 1.85791 R45 2.89887 -0.00050 0.00142 0.00021 0.00163 2.90050 R46 2.07556 -0.00011 -0.00034 -0.00028 -0.00062 2.07494 R47 2.69806 0.00001 -0.00049 0.00000 -0.00048 2.69758 R48 2.87468 -0.00003 -0.00039 0.00016 -0.00023 2.87445 R49 2.93908 -0.00002 0.00019 -0.00059 -0.00040 2.93867 R50 2.06556 0.00006 -0.00015 -0.00017 -0.00031 2.06525 R51 2.69389 -0.00031 -0.00157 -0.00013 -0.00169 2.69220 R52 2.65549 0.00025 0.00073 0.00017 0.00090 2.65639 R53 2.90621 0.00020 0.00037 -0.00048 -0.00011 2.90610 R54 2.07538 0.00002 0.00008 -0.00012 -0.00004 2.07534 R55 2.67488 -0.00003 0.00044 0.00004 0.00048 2.67536 R56 2.97443 0.00055 0.00021 0.00037 0.00058 2.97501 R57 2.06479 0.00011 0.00001 -0.00017 -0.00016 2.06463 R58 2.69991 0.00017 0.00034 0.00077 0.00111 2.70102 R59 2.05621 -0.00009 0.00012 0.00005 0.00016 2.05637 R60 2.70657 -0.00008 -0.00040 0.00054 0.00014 2.70671 R61 1.84440 -0.00067 0.00052 -0.00060 -0.00008 1.84432 R62 1.84483 0.00032 0.00001 0.00033 0.00035 1.84518 R63 2.52885 -0.00063 -0.00025 -0.00099 -0.00124 2.52761 R64 2.29533 0.00061 -0.00017 0.00009 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0.00794 0.01525 -0.50662 D209 1.24575 -0.00058 -0.00545 -0.00392 -0.00941 1.23634 D210 -0.83562 0.00005 -0.00861 -0.00192 -0.01056 -0.84618 D211 -2.89423 0.00017 -0.00436 0.00259 -0.00179 -2.89603 D212 0.45581 0.00124 0.02095 0.01197 0.03290 0.48871 D213 2.58067 0.00099 0.01790 0.01120 0.02909 2.60976 D214 -1.64788 0.00079 0.01714 0.00789 0.02507 -1.62282 D215 -0.55777 -0.00002 -0.00658 -0.00833 -0.01490 -0.57267 D216 1.48223 -0.00027 -0.00489 -0.00957 -0.01445 1.46778 D217 -2.79030 -0.00046 -0.00450 -0.01195 -0.01644 -2.80675 D218 1.54210 0.00039 -0.01019 -0.00831 -0.01850 1.52360 D219 -2.70108 0.00015 -0.00849 -0.00955 -0.01805 -2.71913 D220 -0.69043 -0.00005 -0.00811 -0.01193 -0.02004 -0.71047 D221 -2.62229 0.00001 -0.00929 -0.01088 -0.02016 -2.64246 D222 -0.58229 -0.00024 -0.00759 -0.01212 -0.01972 -0.60201 D223 1.42836 -0.00043 -0.00721 -0.01450 -0.02171 1.40665 D224 2.93731 0.00060 0.00984 0.12333 0.13320 3.07051 D225 -1.23448 0.00059 0.01029 0.12487 0.13514 -1.09934 D226 0.87778 0.00047 0.00974 0.12259 0.13232 1.01009 D227 -1.08840 0.00013 0.00132 -0.00250 -0.00118 -1.08958 D228 1.00060 -0.00023 0.00039 0.00023 0.00061 1.00120 D229 3.09621 -0.00005 0.00103 -0.00203 -0.00101 3.09519 D230 -3.11682 0.00008 -0.00036 -0.00212 -0.00248 -3.11930 D231 -1.02783 -0.00029 -0.00129 0.00061 -0.00069 -1.02851 D232 1.06779 -0.00011 -0.00065 -0.00166 -0.00231 1.06548 D233 1.13227 -0.00020 -0.00026 -0.00327 -0.00353 1.12874 D234 -3.06192 -0.00057 -0.00119 -0.00054 -0.00173 -3.06366 D235 -0.96631 -0.00039 -0.00055 -0.00280 -0.00336 -0.96967 D236 1.08031 -0.00027 -0.02000 -0.00436 -0.02437 1.05593 D237 -1.13865 -0.00029 -0.01861 -0.00585 -0.02445 -1.16310 D238 3.09516 -0.00035 -0.01908 -0.00639 -0.02547 3.06969 D239 3.11372 0.00030 -0.00243 0.00002 -0.00243 3.11129 D240 0.01153 -0.00045 0.00749 -0.00573 0.00177 0.01331 D241 -0.98893 0.00001 0.00205 0.00447 0.00652 -0.98241 D242 1.12092 0.00001 0.00242 0.00420 0.00661 1.12753 D243 -3.08042 0.00002 0.00204 0.00420 0.00624 -3.07418 Item Value Threshold Converged? Maximum Force 0.003507 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.201187 0.001800 NO RMS Displacement 0.033494 0.001200 NO Predicted change in Energy=-3.849338D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:58:19 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.251120 -0.656982 -0.285483 2 6 0 5.684030 0.016187 1.376568 3 6 0 6.523219 1.281177 1.584560 4 6 0 7.066432 1.785988 0.233122 5 6 0 7.537550 0.617023 -0.594555 6 1 0 7.380961 0.992936 2.207234 7 1 0 6.262481 2.319209 -0.290360 8 1 0 8.143866 0.812209 -1.472161 9 1 0 5.328718 -0.389260 2.325567 10 8 0 6.448132 -1.032484 0.769821 11 8 0 4.590600 0.370635 0.555443 12 8 0 5.822672 2.255518 2.317597 13 1 0 4.945977 2.357271 1.912004 14 8 0 8.085751 2.765722 0.389448 15 1 0 8.835325 2.341499 0.838805 16 6 0 7.770998 -1.790597 -1.131161 17 8 0 7.959009 -3.008659 -0.582583 18 8 0 8.010016 -1.625351 -2.305676 19 6 0 8.095663 -3.240613 0.827559 20 1 0 8.702975 -4.144074 0.910037 21 1 0 8.605758 -2.413193 1.327396 22 1 0 7.121056 -3.401655 1.291692 23 6 0 2.203224 -0.093949 0.881394 24 6 0 1.238600 -0.001632 -1.332414 25 6 0 2.026007 -1.325995 -1.496172 26 6 0 3.477668 -1.071000 -1.087740 27 6 0 3.563221 -0.624352 0.417611 28 1 0 1.597086 -0.975980 1.122460 29 1 0 2.013534 -1.579607 -2.565143 30 1 0 4.051080 -2.000226 -1.211453 31 1 0 3.816610 -1.487426 1.037001 32 1 0 1.502341 0.666731 -2.152812 33 8 0 1.567519 0.677387 -0.144076 34 8 0 -0.180820 -0.161113 -1.472563 35 8 0 1.521217 -2.399409 -0.718869 36 1 0 0.701748 -2.717951 -1.155846 37 8 0 3.935178 -0.066295 -1.969463 38 1 0 4.754499 0.292026 -1.590089 39 6 0 2.261732 0.766996 2.144696 40 8 0 1.419704 1.803706 2.183595 41 8 0 2.977064 0.471801 3.075524 42 6 0 -2.186550 0.432907 -0.334019 43 6 0 -3.790012 -1.083282 -1.171917 44 6 0 -3.013392 -2.128367 -0.321663 45 6 0 -1.489588 -1.996724 -0.481827 46 6 0 -0.978840 -0.514330 -0.340071 47 1 0 -2.731970 0.295520 0.608994 48 1 0 -3.295187 -3.126594 -0.682536 49 1 0 -1.041947 -2.611135 0.302895 50 1 0 -0.425124 -0.378801 0.586848 51 1 0 -4.035062 -1.483092 -2.159084 52 8 0 -3.022200 0.086795 -1.438392 53 8 0 -4.960171 -0.738429 -0.473492 54 8 0 -3.287864 -1.997752 1.061062 55 1 0 -4.244515 -2.160115 1.165852 56 8 0 -1.077014 -2.544916 -1.735707 57 1 0 -0.896238 -1.778283 -2.312772 58 6 0 -1.755504 1.890969 -0.378566 59 8 0 -2.453747 2.629611 -1.248000 60 8 0 -0.899604 2.335988 0.359436 61 6 0 -2.093139 4.027238 -1.298084 62 1 0 -2.725491 4.460412 -2.072345 63 1 0 -2.279885 4.501379 -0.331755 64 1 0 -1.037350 4.135066 -1.555417 65 6 0 -7.381311 -0.851334 -0.245671 66 6 0 -7.083930 1.405279 0.438565 67 6 0 -6.376141 1.865187 -0.858810 68 6 0 -6.312784 0.726772 -1.893883 69 6 0 -6.178927 -0.646001 -1.220260 70 1 0 -8.144436 -1.431877 -0.776999 71 1 0 -5.357029 2.188957 -0.607016 72 1 0 -7.269983 0.738821 -2.425343 73 1 0 -6.184643 -1.432523 -1.983260 74 1 0 -6.348907 0.996979 1.141620 75 8 0 -8.017498 0.356891 0.108628 76 8 0 -7.747482 2.432173 1.066663 77 1 0 -7.997990 3.064611 0.367767 78 8 0 -7.127172 2.960851 -1.382405 79 1 0 -6.661489 3.302290 -2.159531 80 8 0 -5.319322 0.968679 -2.876619 81 1 0 -4.455271 1.030087 -2.423104 82 6 0 -6.968833 -1.721081 0.960088 83 8 0 -7.394511 -1.220702 2.120661 84 8 0 -6.362801 -2.771946 0.847848 85 1 0 0.901501 1.868217 1.350580 86 6 0 -7.082278 -1.997358 3.293994 87 1 0 -7.471553 -3.012873 3.193044 88 1 0 -6.000158 -2.038882 3.445073 89 1 0 -7.563462 -1.475456 4.120235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316388 0.0224240 0.0216259 Leave Link 202 at Thu Mar 27 12:58:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7770.1425117405 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 12:58:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:58:21 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:58:21 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.000227 0.006025 -0.001067 Rot= 1.000000 0.000291 -0.000101 -0.000038 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86091044087 Leave Link 401 at Thu Mar 27 12:58:27 2014, MaxMem= 1048576000 cpu: 43.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.95772183106 DIIS: error= 1.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95772183106 IErMin= 1 ErrMin= 1.75D-03 ErrMax= 1.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-03 BMatP= 4.49D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.349 Goal= None Shift= 0.000 GapD= 1.349 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.51D-04 MaxDP=1.47D-02 OVMax= 1.34D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.51D-04 CP: 1.00D+00 E= -2856.96565522818 Delta-E= -0.007933397113 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96565522818 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 4.49D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.371D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.371D-01 0.104D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=2.23D-03 DE=-7.93D-03 OVMax= 2.75D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.13D-05 CP: 1.00D+00 1.06D+00 E= -2856.96563439588 Delta-E= 0.000020832294 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96565522818 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 4.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 3.31D-01 WtEn= 6.69D-01 Coeff-Com: -0.442D-01 0.630D+00 0.414D+00 Coeff-En: 0.000D+00 0.542D+00 0.458D+00 Coeff: -0.146D-01 0.571D+00 0.443D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=2.35D-03 DE= 2.08D-05 OVMax= 2.55D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.66D-06 CP: 1.00D+00 1.08D+00 4.50D-01 E= -2856.96578272097 Delta-E= -0.000148325089 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96578272097 IErMin= 4 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.208D-01 0.232D+00 0.281D+00 0.508D+00 Coeff-En: 0.000D+00 0.000D+00 0.911D-01 0.909D+00 Coeff: -0.208D-01 0.232D+00 0.281D+00 0.508D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.65D-06 MaxDP=9.22D-04 DE=-1.48D-04 OVMax= 1.05D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96581504533 Delta-E= -0.000032324364 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96581504533 IErMin= 1 ErrMin= 6.31D-05 ErrMax= 6.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.65D-06 MaxDP=9.22D-04 DE=-3.23D-05 OVMax= 8.37D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -2856.96581523190 Delta-E= -0.000000186563 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96581523190 IErMin= 1 ErrMin= 6.31D-05 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 8.82D-06 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 Coeff-Com: 0.524D+00 0.476D+00 Coeff-En: 0.492D+00 0.508D+00 Coeff: 0.507D+00 0.493D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=8.04D-04 DE=-1.87D-07 OVMax= 9.12D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.58D-06 CP: 1.00D+00 9.68D-01 E= -2856.96582032706 Delta-E= -0.000005095162 Rises=F Damp=F DIIS: error= 8.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96582032706 IErMin= 1 ErrMin= 6.31D-05 ErrMax= 8.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01 0.364D+00 0.613D+00 Coeff: 0.232D-01 0.364D+00 0.613D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=3.62D-04 DE=-5.10D-06 OVMax= 3.97D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.65D-07 CP: 1.00D+00 9.88D-01 6.45D-01 E= -2856.96582278124 Delta-E= -0.000002454181 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96582278124 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-02 0.210D+00 0.385D+00 0.410D+00 Coeff: -0.596D-02 0.210D+00 0.385D+00 0.410D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=4.58D-05 DE=-2.45D-06 OVMax= 4.78D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 9.89D-01 6.53D-01 4.58D-01 E= -2856.96582294090 Delta-E= -0.000000159664 Rises=F Damp=F DIIS: error= 5.84D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96582294090 IErMin= 5 ErrMin= 5.84D-07 ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.960D-01 0.177D+00 0.200D+00 0.530D+00 Coeff: -0.325D-02 0.960D-01 0.177D+00 0.200D+00 0.530D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.19D-08 MaxDP=4.95D-06 DE=-1.60D-07 OVMax= 1.09D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 1.00D+00 9.89D-01 6.53D-01 4.55D-01 8.13D-01 E= -2856.96582294196 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96582294196 IErMin= 6 ErrMin= 3.70D-07 ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-03 0.190D-01 0.354D-01 0.440D-01 0.284D+00 0.619D+00 Coeff: -0.809D-03 0.190D-01 0.354D-01 0.440D-01 0.284D+00 0.619D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=2.87D-06 DE=-1.06D-09 OVMax= 5.51D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 9.89D-01 6.53D-01 4.57D-01 8.67D-01 CP: 7.77D-01 E= -2856.96582294228 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96582294228 IErMin= 7 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-04-0.600D-03-0.840D-03 0.165D-02 0.114D+00 0.396D+00 Coeff-Com: 0.490D+00 Coeff: -0.911D-04-0.600D-03-0.840D-03 0.165D-02 0.114D+00 0.396D+00 Coeff: 0.490D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.60D-09 MaxDP=1.52D-06 DE=-3.17D-10 OVMax= 2.28D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.93D-09 CP: 1.00D+00 9.89D-01 6.53D-01 4.59D-01 8.74D-01 CP: 8.18D-01 6.11D-01 E= -2856.96582294222 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 7.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96582294228 IErMin= 8 ErrMin= 7.88D-08 ErrMax= 7.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-12 BMatP= 5.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-04-0.251D-02-0.450D-02-0.408D-02 0.325D-01 0.151D+00 Coeff-Com: 0.279D+00 0.548D+00 Coeff: 0.378D-04-0.251D-02-0.450D-02-0.408D-02 0.325D-01 0.151D+00 Coeff: 0.279D+00 0.548D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=3.37D-07 DE= 5.82D-11 OVMax= 3.99D-07 SCF Done: E(RB3LYP) = -2856.96582294 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832477150456D+03 PE=-2.223190966991D+04 EE= 8.772324184772D+03 Leave Link 502 at Thu Mar 27 13:01:37 2014, MaxMem= 1048576000 cpu: 1517.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:01:38 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:01:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:02:33 2014, MaxMem= 1048576000 cpu: 437.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.45546801D+00-5.32103248D-01-2.20815157D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077058 0.000029304 -0.000397780 2 6 -0.001499934 0.001195981 -0.001237760 3 6 0.000283960 0.000221444 0.000170931 4 6 0.000447106 0.000490460 -0.000006031 5 6 0.000077440 -0.000159329 0.000137750 6 1 -0.000088424 0.000029267 0.000042237 7 1 -0.000258360 -0.000177473 -0.000012861 8 1 0.000134787 0.000106842 0.000021806 9 1 0.000143490 -0.000567406 0.000189748 10 8 0.000377044 -0.000796815 0.000445691 11 8 0.000657208 -0.000170707 -0.001460882 12 8 0.000032316 0.000140388 -0.000078835 13 1 -0.000230032 -0.000352640 0.000200262 14 8 -0.000365424 -0.000437582 -0.000038001 15 1 0.000023556 0.000083587 -0.000072126 16 6 -0.000051631 0.000706333 0.000004187 17 8 0.000084623 -0.000783104 -0.000572222 18 8 -0.000062038 -0.000000732 -0.000030802 19 6 -0.000226373 0.000013848 0.000716916 20 1 0.000026035 0.000007662 -0.000056149 21 1 0.000101152 0.000160097 -0.000012705 22 1 0.000010239 0.000036663 -0.000039910 23 6 0.001180161 0.001511853 -0.000886823 24 6 0.001012867 -0.000116103 0.000847866 25 6 -0.002776398 -0.001191947 -0.001268176 26 6 0.001131236 0.000260373 0.002371335 27 6 0.000708565 -0.001342607 -0.000352956 28 1 -0.000129233 0.000428281 0.000358656 29 1 0.000230788 0.000193285 0.000132134 30 1 0.000038561 0.000127700 0.000108868 31 1 0.000075471 -0.000416052 -0.000224708 32 1 -0.000038515 -0.000316705 -0.000141921 33 8 -0.001835476 -0.000627819 0.000768317 34 8 0.000069880 0.000492117 -0.000330518 35 8 -0.000545469 0.000805061 -0.000412624 36 1 0.000856511 0.000250601 -0.000169275 37 8 0.001868807 0.000328604 0.000664512 38 1 0.000084158 0.000685962 0.000457968 39 6 -0.002994590 -0.001255686 0.000168522 40 8 0.000509027 0.000200891 -0.000299626 41 8 0.001586073 0.000725707 -0.000296581 42 6 0.001200518 -0.000130431 -0.000319275 43 6 -0.000505425 -0.000090468 -0.000436627 44 6 0.000305942 -0.000003012 -0.000235191 45 6 0.000238177 0.000478818 -0.000631618 46 6 -0.001317584 0.000095133 0.001566571 47 1 -0.000123511 0.000104958 0.000001103 48 1 -0.000296184 0.000097749 0.000065004 49 1 0.000036315 -0.000181408 0.000143401 50 1 0.000303439 -0.000130667 -0.000230755 51 1 0.000142004 -0.000303509 -0.000066886 52 8 0.000348823 0.000555101 0.000628225 53 8 -0.000139315 -0.000967294 0.000801545 54 8 -0.001163886 -0.000353488 0.000228006 55 1 0.001030783 0.000240906 -0.000503664 56 8 -0.000486654 -0.000738814 0.000446917 57 1 0.000036875 0.000293179 -0.000070660 58 6 -0.001347384 -0.000092602 -0.000220027 59 8 0.000539810 -0.000490152 0.000292754 60 8 0.001029733 0.000264663 0.000118283 61 6 -0.000095328 0.000364823 -0.000135692 62 1 -0.000063717 -0.000104252 0.000034664 63 1 -0.000024970 -0.000081984 0.000002314 64 1 0.000008737 -0.000072354 -0.000031862 65 6 0.000727893 0.000348476 0.000360942 66 6 0.000866995 -0.000523886 -0.000584771 67 6 -0.000608506 -0.000295191 -0.000407877 68 6 0.000042143 0.000255520 -0.000296151 69 6 -0.000224267 0.000232122 0.000045625 70 1 0.000063963 -0.000174810 -0.000057050 71 1 0.000470087 0.000363774 -0.000102115 72 1 -0.000247668 -0.000372894 0.000034163 73 1 -0.000008103 0.000023346 -0.000111029 74 1 0.000328759 -0.000145447 -0.000066102 75 8 -0.000034693 -0.000021492 0.000003329 76 8 -0.000053665 0.001180215 -0.000454020 77 1 -0.001448807 -0.000228712 -0.000032757 78 8 0.000029236 0.000197531 0.003055078 79 1 0.000968141 -0.000801243 -0.001399212 80 8 -0.000895253 0.000796007 0.000276820 81 1 0.000325113 -0.000512004 -0.000445922 82 6 -0.001662664 -0.001541745 -0.001149291 83 8 0.000346922 0.000677323 0.000754542 84 8 0.000919167 0.001272040 -0.000092179 85 1 -0.000087602 -0.000030878 -0.000042426 86 6 -0.000095234 0.000056749 -0.000160558 87 1 0.000020107 -0.000018597 -0.000060117 88 1 0.000029961 -0.000059049 0.000072895 89 1 -0.000001326 0.000048348 0.000003220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055078 RMS 0.000658635 Leave Link 716 at Thu Mar 27 13:02:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002886342 RMS 0.000493277 Search for a local minimum. Step number 38 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49328D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 DE= -4.68D-04 DEPred=-3.85D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.0521D+00 1.0381D+00 Trust test= 1.22D+00 RLast= 3.46D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 ITU= 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00085 0.00236 0.00258 0.00352 0.00450 Eigenvalues --- 0.00477 0.00556 0.00569 0.00629 0.00715 Eigenvalues --- 0.00841 0.00853 0.01015 0.01036 0.01137 Eigenvalues --- 0.01201 0.01265 0.01286 0.01340 0.01370 Eigenvalues --- 0.01439 0.01499 0.01504 0.01543 0.01544 Eigenvalues --- 0.01563 0.01612 0.01638 0.01658 0.01750 Eigenvalues --- 0.01880 0.02003 0.02188 0.02202 0.02215 Eigenvalues --- 0.02340 0.02509 0.02822 0.03005 0.03044 Eigenvalues --- 0.03093 0.03372 0.03457 0.03683 0.03744 Eigenvalues --- 0.03820 0.04051 0.04245 0.04324 0.04408 Eigenvalues --- 0.04507 0.04597 0.04678 0.04765 0.04816 Eigenvalues --- 0.04854 0.04950 0.04976 0.05053 0.05083 Eigenvalues --- 0.05153 0.05224 0.05242 0.05276 0.05324 Eigenvalues --- 0.05425 0.05468 0.05602 0.05678 0.05840 Eigenvalues --- 0.05920 0.06119 0.06138 0.06415 0.06427 Eigenvalues --- 0.06519 0.06581 0.06698 0.06779 0.06927 Eigenvalues --- 0.07061 0.07151 0.07224 0.07305 0.07424 Eigenvalues --- 0.07552 0.07564 0.07673 0.07817 0.07959 Eigenvalues --- 0.08188 0.08773 0.09032 0.09268 0.09377 Eigenvalues --- 0.09725 0.10032 0.10084 0.10230 0.10255 Eigenvalues --- 0.10467 0.10698 0.10699 0.10705 0.11463 Eigenvalues --- 0.11749 0.12038 0.12961 0.13125 0.13484 Eigenvalues --- 0.14554 0.15646 0.15732 0.15889 0.15937 Eigenvalues --- 0.15962 0.15973 0.15983 0.15998 0.16001 Eigenvalues --- 0.16002 0.16005 0.16016 0.16023 0.16045 Eigenvalues --- 0.16060 0.16083 0.16138 0.16171 0.16301 Eigenvalues --- 0.16341 0.16745 0.17117 0.17447 0.17722 Eigenvalues --- 0.17809 0.18009 0.18165 0.18739 0.19056 Eigenvalues --- 0.19131 0.19549 0.20028 0.20125 0.20495 Eigenvalues --- 0.20810 0.21093 0.21838 0.22513 0.22830 Eigenvalues --- 0.23440 0.23695 0.24188 0.24622 0.24931 Eigenvalues --- 0.25003 0.25022 0.25040 0.25098 0.25110 Eigenvalues --- 0.25309 0.25692 0.26071 0.26253 0.26506 Eigenvalues --- 0.26742 0.27201 0.27432 0.27497 0.27581 Eigenvalues --- 0.27890 0.27961 0.28072 0.28519 0.28729 Eigenvalues --- 0.28938 0.29642 0.30298 0.30372 0.30432 Eigenvalues --- 0.30488 0.30500 0.30570 0.30660 0.30717 Eigenvalues --- 0.30743 0.30798 0.30861 0.30899 0.30974 Eigenvalues --- 0.31013 0.31044 0.31069 0.31082 0.31257 Eigenvalues --- 0.31535 0.31657 0.31693 0.31777 0.31799 Eigenvalues --- 0.31826 0.31888 0.31941 0.31950 0.31959 Eigenvalues --- 0.31977 0.32306 0.32533 0.33479 0.33779 Eigenvalues --- 0.34184 0.34641 0.37443 0.38239 0.38659 Eigenvalues --- 0.39363 0.40335 0.40390 0.40683 0.40889 Eigenvalues --- 0.41144 0.41249 0.41606 0.41765 0.41819 Eigenvalues --- 0.42004 0.42553 0.42946 0.43189 0.43481 Eigenvalues --- 0.43729 0.43840 0.44122 0.44307 0.44768 Eigenvalues --- 0.45110 0.46198 0.46278 0.47596 0.51959 Eigenvalues --- 0.52417 0.52463 0.53336 0.53370 0.53478 Eigenvalues --- 0.53669 0.53775 0.53819 0.53892 0.54064 Eigenvalues --- 0.54261 0.54328 0.55067 0.58807 0.59970 Eigenvalues --- 0.63162 0.72157 0.88191 0.89351 0.90341 Eigenvalues --- 0.90935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.45314181D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.32D-04 SmlDif= 1.00D-05 RMS Error= 0.1632743643D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.31609 0.71926 -1.09799 -0.34685 0.40949 Iteration 1 RMS(Cart)= 0.07472005 RMS(Int)= 0.00196653 Iteration 2 RMS(Cart)= 0.00263816 RMS(Int)= 0.00005116 Iteration 3 RMS(Cart)= 0.00001876 RMS(Int)= 0.00004922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004922 ITry= 1 IFail=0 DXMaxC= 4.23D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53579 0.00007 0.00090 0.00068 0.00162 2.53741 R2 2.60444 0.00023 -0.00072 0.00019 -0.00052 2.60391 R3 2.84749 -0.00013 0.00040 -0.00004 0.00037 2.84786 R4 2.89548 -0.00015 -0.00163 0.00036 -0.00129 2.89418 R5 2.06252 0.00033 0.00023 0.00121 0.00144 2.06396 R6 2.70680 0.00052 0.00075 0.00251 0.00324 2.71004 R7 2.66945 -0.00122 -0.00149 -0.00362 -0.00512 2.66433 R8 2.91306 0.00001 -0.00012 0.00010 -0.00003 2.91303 R9 2.07571 -0.00005 0.00051 0.00038 0.00089 2.07660 R10 2.65737 0.00001 -0.00014 -0.00069 -0.00083 2.65654 R11 2.84934 0.00011 0.00036 0.00057 0.00096 2.85030 R12 2.07414 0.00011 -0.00068 0.00031 -0.00037 2.07377 R13 2.68802 -0.00050 0.00188 -0.00024 0.00164 2.68966 R14 2.04921 0.00008 0.00015 0.00037 0.00052 2.04973 R15 2.71523 -0.00073 -0.00325 -0.00216 -0.00541 2.70982 R16 1.83552 0.00009 0.00033 -0.00027 0.00007 1.83559 R17 1.83581 -0.00005 0.00012 -0.00009 0.00003 1.83584 R18 2.54935 0.00053 -0.00182 -0.00006 -0.00188 2.54748 R19 2.28643 0.00002 0.00064 0.00074 0.00138 2.28781 R20 2.71291 0.00055 -0.00114 0.00020 -0.00093 2.71198 R21 2.06307 0.00001 0.00009 0.00039 0.00048 2.06355 R22 2.06548 0.00016 -0.00020 0.00051 0.00031 2.06579 R23 2.06250 -0.00003 0.00037 0.00039 0.00076 2.06326 R24 2.89444 0.00102 0.00208 0.00062 0.00271 2.89715 R25 2.07310 -0.00019 0.00071 0.00072 0.00143 2.07453 R26 2.70612 -0.00079 0.00230 0.00030 0.00258 2.70870 R27 2.89108 -0.00063 -0.00019 -0.00190 -0.00209 2.88899 R28 2.92802 0.00001 0.00379 0.00018 0.00396 2.93198 R29 2.06086 -0.00010 0.00032 0.00067 0.00099 2.06185 R30 2.66002 -0.00053 0.00016 -0.00113 -0.00100 2.65902 R31 2.71216 0.00037 0.00026 -0.00007 0.00019 2.71235 R32 2.89021 0.00289 -0.00347 0.00309 -0.00038 2.88983 R33 2.07627 -0.00017 0.00023 0.00008 0.00031 2.07658 R34 2.67997 -0.00123 0.00275 -0.00030 0.00245 2.68242 R35 2.97168 -0.00280 -0.00022 -0.00305 -0.00324 2.96844 R36 2.07661 -0.00010 0.00009 0.00052 0.00061 2.07722 R37 2.66993 0.00065 -0.00188 -0.00004 -0.00192 2.66801 R38 2.06383 0.00022 0.00104 0.00105 0.00208 2.06591 R39 2.70180 0.00091 -0.00238 0.00030 -0.00208 2.69973 R40 1.85535 -0.00072 0.00179 -0.00063 0.00116 1.85651 R41 1.83567 0.00050 -0.00106 -0.00027 -0.00133 1.83434 R42 2.52495 -0.00015 0.00047 0.00026 0.00073 2.52569 R43 2.28749 0.00053 0.00026 0.00073 0.00099 2.28848 R44 1.85791 0.00008 -0.00002 -0.00008 -0.00009 1.85782 R45 2.90050 -0.00083 0.00181 -0.00037 0.00144 2.90194 R46 2.07494 0.00005 -0.00053 0.00060 0.00006 2.07501 R47 2.69758 0.00005 -0.00062 0.00007 -0.00054 2.69703 R48 2.87445 -0.00018 -0.00039 -0.00113 -0.00152 2.87293 R49 2.93867 -0.00007 -0.00158 0.00158 0.00000 2.93868 R50 2.06525 0.00014 -0.00016 0.00061 0.00046 2.06571 R51 2.69220 0.00053 -0.00123 0.00003 -0.00119 2.69100 R52 2.65639 0.00021 0.00116 0.00095 0.00211 2.65850 R53 2.90610 0.00023 0.00014 -0.00013 0.00001 2.90611 R54 2.07534 -0.00003 0.00007 0.00052 0.00059 2.07593 R55 2.67536 -0.00025 0.00057 -0.00016 0.00042 2.67578 R56 2.97501 0.00042 0.00085 -0.00087 -0.00002 2.97499 R57 2.06463 0.00022 -0.00009 0.00103 0.00094 2.06557 R58 2.70102 -0.00029 0.00083 -0.00003 0.00080 2.70182 R59 2.05637 -0.00006 0.00043 0.00009 0.00053 2.05690 R60 2.70671 0.00058 0.00035 0.00029 0.00065 2.70736 R61 1.84432 -0.00110 0.00021 -0.00105 -0.00084 1.84349 R62 1.84518 0.00028 0.00023 0.00033 0.00056 1.84574 R63 2.52761 -0.00051 -0.00091 -0.00048 -0.00140 2.52621 R64 2.29526 0.00090 0.00011 0.00083 0.00094 2.29620 R65 2.72927 0.00007 0.00076 0.00044 0.00120 2.73047 R66 2.05884 -0.00003 -0.00005 0.00034 0.00029 2.05913 R67 2.06446 -0.00003 -0.00012 0.00021 0.00009 2.06455 R68 2.06365 0.00001 0.00014 0.00029 0.00043 2.06408 R69 2.95046 -0.00063 0.00098 -0.00063 0.00041 2.95088 R70 2.07156 0.00007 -0.00051 0.00069 0.00018 2.07173 R71 2.66583 -0.00021 0.00175 -0.00013 0.00165 2.66748 R72 2.91561 -0.00086 0.00108 -0.00205 -0.00097 2.91464 R73 2.92490 -0.00085 -0.00071 -0.00050 -0.00129 2.92361 R74 2.07117 0.00023 -0.00048 0.00013 -0.00035 2.07082 R75 2.72509 -0.00004 -0.00398 0.00071 -0.00323 2.72186 R76 2.59748 0.00122 0.00472 -0.00050 0.00422 2.60169 R77 2.91004 -0.00003 -0.00044 -0.00139 -0.00191 2.90813 R78 2.07596 0.00052 0.00229 0.00101 0.00329 2.07926 R79 2.69819 -0.00159 -0.00835 -0.00250 -0.01085 2.68734 R80 2.90071 0.00028 -0.00156 -0.00116 -0.00269 2.89802 R81 2.06908 0.00020 0.00036 0.00091 0.00127 2.07034 R82 2.67999 -0.00023 0.00162 0.00026 0.00188 2.68187 R83 2.07080 0.00006 0.00004 0.00053 0.00057 2.07137 R84 1.84303 0.00025 -0.00306 -0.00093 -0.00400 1.83903 R85 1.82959 0.00131 0.00235 0.00117 0.00352 1.83311 R86 1.84771 0.00005 0.00002 0.00004 0.00007 1.84778 R87 2.52015 0.00071 0.00018 0.00080 0.00098 2.52113 R88 2.30220 -0.00063 -0.00047 -0.00016 -0.00063 2.30157 R89 2.72369 -0.00014 0.00027 0.00010 0.00037 2.72407 R90 2.06404 0.00001 -0.00005 0.00027 0.00022 2.06427 R91 2.06623 0.00004 0.00010 0.00037 0.00047 2.06670 R92 2.05850 0.00003 0.00007 0.00041 0.00048 2.05898 A1 2.16446 0.00001 -0.00072 -0.00027 -0.00105 2.16341 A2 2.10755 0.00016 0.00031 0.00008 0.00041 2.10797 A3 2.01062 -0.00018 0.00032 0.00022 0.00057 2.01119 A4 1.94654 0.00010 0.00028 0.00271 0.00303 1.94956 A5 1.94955 0.00034 -0.00249 -0.00227 -0.00491 1.94465 A6 1.87098 -0.00070 -0.00215 -0.00054 -0.00267 1.86831 A7 1.84420 -0.00040 0.00033 -0.00185 -0.00148 1.84272 A8 1.92479 0.00038 0.00384 0.00356 0.00738 1.93217 A9 1.92878 0.00031 0.00037 -0.00151 -0.00114 1.92764 A10 1.92235 -0.00023 -0.00210 -0.00460 -0.00679 1.91555 A11 1.86293 0.00022 0.00051 0.00189 0.00240 1.86533 A12 1.94975 -0.00032 0.00010 0.00122 0.00136 1.95111 A13 1.88361 0.00001 0.00007 0.00043 0.00052 1.88413 A14 1.98849 0.00041 -0.00060 0.00149 0.00093 1.98942 A15 1.84974 -0.00006 0.00229 -0.00017 0.00209 1.85183 A16 1.91501 0.00008 0.00063 -0.00107 -0.00050 1.91451 A17 1.89558 -0.00006 0.00030 -0.00007 0.00024 1.89582 A18 1.96246 -0.00001 -0.00055 0.00086 0.00033 1.96279 A19 1.92165 -0.00009 0.00137 -0.00071 0.00066 1.92230 A20 1.95025 -0.00001 -0.00135 -0.00053 -0.00184 1.94841 A21 1.81594 0.00008 -0.00035 0.00164 0.00128 1.81721 A22 2.14472 0.00008 -0.00026 -0.00037 -0.00068 2.14404 A23 2.06763 0.00006 -0.00036 0.00029 -0.00004 2.06759 A24 2.07077 -0.00014 0.00058 0.00009 0.00069 2.07146 A25 2.02159 -0.00035 -0.00304 -0.00270 -0.00589 2.01570 A26 2.02136 0.00032 0.00430 0.00229 0.00658 2.02794 A27 1.88027 -0.00010 0.00002 -0.00015 -0.00013 1.88014 A28 1.87862 0.00015 -0.00021 0.00055 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1.21708 0.00042 0.00163 -0.00453 -0.00289 1.21418 D121 -0.85773 -0.00004 0.00054 -0.00348 -0.00294 -0.86067 D122 -2.97251 -0.00019 0.00276 -0.00384 -0.00109 -2.97360 D123 -0.93968 0.00059 0.00033 -0.00290 -0.00256 -0.94224 D124 -3.01449 0.00014 -0.00076 -0.00185 -0.00261 -3.01710 D125 1.15392 -0.00002 0.00146 -0.00222 -0.00076 1.15316 D126 1.34723 0.00009 0.00073 -0.00102 -0.00029 1.34694 D127 -0.71635 -0.00002 0.00191 -0.00127 0.00064 -0.71571 D128 -2.78388 -0.00007 0.00040 -0.00300 -0.00259 -2.78648 D129 2.35470 -0.00005 -0.00903 0.00300 -0.00604 2.34866 D130 -0.84439 0.00029 -0.01202 -0.00051 -0.01252 -0.85691 D131 -1.86375 0.00000 -0.01101 0.00280 -0.00821 -1.87196 D132 1.22035 0.00034 -0.01399 -0.00071 -0.01469 1.20565 D133 0.23930 -0.00007 -0.00883 0.00458 -0.00425 0.23505 D134 -2.95978 0.00027 -0.01181 0.00108 -0.01073 -2.97052 D135 1.59686 0.00003 0.00407 -0.00172 0.00234 1.59920 D136 -0.46178 -0.00009 0.00413 -0.00186 0.00227 -0.45951 D137 -2.59193 0.00026 0.00448 -0.00126 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-0.00015 -0.00257 -0.00272 0.73124 D156 -1.31357 0.00018 -0.00110 -0.00375 -0.00486 -1.31843 D157 0.78351 0.00013 0.00040 -0.00353 -0.00313 0.78038 D158 2.80680 -0.00016 -0.00018 -0.00332 -0.00349 2.80331 D159 1.07436 -0.00026 -0.00961 -0.00846 -0.01806 1.05630 D160 -3.05686 -0.00009 -0.00983 -0.00783 -0.01766 -3.07452 D161 -1.02400 0.00014 -0.00985 -0.00814 -0.01799 -1.04199 D162 -2.21981 0.00055 -0.00092 0.00575 0.00483 -2.21498 D163 -0.17992 0.00000 0.00072 0.00474 0.00547 -0.17445 D164 1.90944 0.00018 -0.00260 0.00589 0.00329 1.91273 D165 1.99590 0.00044 -0.00315 0.00449 0.00135 1.99725 D166 -2.24739 -0.00012 -0.00151 0.00349 0.00198 -2.24541 D167 -0.15803 0.00007 -0.00483 0.00464 -0.00019 -0.15823 D168 -0.05813 0.00022 -0.00212 0.00422 0.00210 -0.05603 D169 1.98177 -0.00033 -0.00049 0.00322 0.00273 1.98450 D170 -2.21206 -0.00014 -0.00381 0.00437 0.00056 -2.21150 D171 1.81548 0.00000 0.00624 0.00447 0.01071 1.82619 D172 -0.37588 0.00012 0.00582 0.00487 0.01068 -0.36520 D173 -2.45303 -0.00009 0.00658 0.00519 0.01177 -2.44126 D174 2.73357 0.00048 0.01950 0.01806 0.03762 2.77119 D175 -1.45692 0.00032 0.01546 0.01653 0.03193 -1.42499 D176 0.65070 0.00076 0.01758 0.01905 0.03662 0.68732 D177 3.11899 0.00013 -0.00589 -0.00258 -0.00848 3.11051 D178 0.03613 -0.00022 -0.00274 0.00099 -0.00175 0.03439 D179 3.10571 0.00007 0.01103 0.00646 0.01749 3.12320 D180 -1.08790 0.00002 0.01048 0.00605 0.01653 -1.07138 D181 1.02006 0.00006 0.01074 0.00642 0.01716 1.03722 D182 -2.48260 0.00074 -0.00933 0.02179 0.01244 -2.47016 D183 1.68403 -0.00010 -0.00639 0.01777 0.01140 1.69543 D184 -0.40974 0.00019 -0.00724 0.01981 0.01256 -0.39718 D185 1.78152 0.00069 -0.00670 0.01988 0.01320 1.79472 D186 -0.33503 -0.00015 -0.00376 0.01586 0.01216 -0.32288 D187 -2.42880 0.00015 -0.00461 0.01790 0.01332 -2.41549 D188 -0.47796 0.00074 -0.00945 0.02236 0.01290 -0.46506 D189 -2.59451 -0.00010 -0.00652 0.01833 0.01186 -2.58265 D190 1.59491 0.00019 -0.00736 0.02037 0.01302 1.60792 D191 -0.77932 0.00038 0.00217 -0.01343 -0.01124 -0.79056 D192 -2.82422 0.00029 0.00342 -0.01314 -0.00967 -2.83389 D193 1.45163 -0.00011 0.00505 -0.01794 -0.01287 1.43876 D194 2.34465 -0.00026 -0.02235 0.00979 -0.01261 2.33204 D195 -0.84002 0.00073 -0.01712 -0.00317 -0.02033 -0.86035 D196 -1.90999 -0.00041 -0.02160 0.00796 -0.01363 -1.92362 D197 1.18852 0.00058 -0.01637 -0.00499 -0.02136 1.16717 D198 0.09430 -0.00022 -0.02367 0.01262 -0.01100 0.08330 D199 -3.09037 0.00077 -0.01844 -0.00033 -0.01872 -3.10909 D200 1.57569 0.00018 0.02010 0.03287 0.05287 1.62856 D201 -0.52939 -0.00002 0.02381 0.03397 0.05776 -0.47163 D202 -2.60780 0.00038 0.02125 0.03249 0.05366 -2.55413 D203 -0.48578 0.00013 0.01585 0.02952 0.04533 -0.44045 D204 -2.59086 -0.00008 0.01955 0.03062 0.05022 -2.54064 D205 1.61391 0.00032 0.01699 0.02914 0.04612 1.66004 D206 -2.60632 0.00072 0.01366 0.03091 0.04452 -2.56180 D207 1.57179 0.00052 0.01736 0.03201 0.04940 1.62119 D208 -0.50662 0.00092 0.01481 0.03053 0.04531 -0.46131 D209 1.23634 -0.00024 -0.00789 -0.01044 -0.01853 1.21782 D210 -0.84618 0.00017 -0.01034 -0.01337 -0.02381 -0.86999 D211 -2.89603 -0.00034 -0.00293 -0.01153 -0.01461 -2.91064 D212 0.48871 0.00081 0.04249 0.00572 0.04810 0.53681 D213 2.60976 0.00068 0.03920 0.00484 0.04398 2.65374 D214 -1.62282 0.00093 0.03684 0.00445 0.04145 -1.58136 D215 -0.57267 -0.00008 -0.01906 -0.02743 -0.04647 -0.61914 D216 1.46778 -0.00024 -0.01885 -0.02805 -0.04693 1.42085 D217 -2.80675 -0.00047 -0.01897 -0.03069 -0.04964 -2.85639 D218 1.52360 0.00034 -0.02261 -0.02714 -0.04977 1.47383 D219 -2.71913 0.00017 -0.02240 -0.02776 -0.05024 -2.76937 D220 -0.71047 -0.00005 -0.02251 -0.03039 -0.05295 -0.76342 D221 -2.64246 0.00005 -0.02395 -0.02898 -0.05289 -2.69535 D222 -0.60201 -0.00012 -0.02375 -0.02960 -0.05336 -0.65537 D223 1.40665 -0.00034 -0.02386 -0.03223 -0.05607 1.35058 D224 3.07051 0.00050 0.06605 0.13491 0.20116 -3.01151 D225 -1.09934 0.00050 0.06629 0.13403 0.20014 -0.89920 D226 1.01009 0.00043 0.06409 0.13200 0.19607 1.20616 D227 -1.08958 0.00072 0.01375 0.00513 0.01884 -1.07074 D228 1.00120 0.00007 0.01237 0.00481 0.01706 1.01826 D229 3.09519 0.00014 0.01234 0.00313 0.01540 3.11059 D230 -3.11930 0.00058 0.01323 0.00436 0.01763 -3.10167 D231 -1.02851 -0.00007 0.01185 0.00404 0.01585 -1.01266 D232 1.06548 0.00001 0.01182 0.00236 0.01419 1.07967 D233 1.12874 0.00077 0.01245 0.00583 0.01827 1.14701 D234 -3.06366 0.00012 0.01106 0.00551 0.01649 -3.04717 D235 -0.96967 0.00019 0.01103 0.00383 0.01483 -0.95484 D236 1.05593 0.00039 -0.02445 0.00773 -0.01683 1.03910 D237 -1.16310 0.00021 -0.02201 0.00519 -0.01670 -1.17981 D238 3.06969 0.00044 -0.02347 0.00660 -0.01688 3.05282 D239 3.11129 0.00036 0.00196 -0.00818 -0.00622 3.10507 D240 0.01331 -0.00063 -0.00325 0.00499 0.00174 0.01505 D241 -0.98241 0.00001 0.00695 0.00189 0.00884 -0.97357 D242 1.12753 0.00000 0.00709 0.00211 0.00920 1.13673 D243 -3.07418 0.00002 0.00667 0.00201 0.00868 -3.06550 Item Value Threshold Converged? Maximum Force 0.002886 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.423249 0.001800 NO RMS Displacement 0.074368 0.001200 NO Predicted change in Energy=-5.872929D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:02:33 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.220413 -0.615444 -0.342158 2 6 0 5.708701 -0.016165 1.393303 3 6 0 6.541244 1.249780 1.616589 4 6 0 7.015542 1.807417 0.259998 5 6 0 7.468662 0.673416 -0.625289 6 1 0 7.430091 0.950182 2.189087 7 1 0 6.180960 2.343221 -0.209743 8 1 0 8.031279 0.906444 -1.522877 9 1 0 5.382358 -0.456752 2.337911 10 8 0 6.472814 -1.036371 0.736089 11 8 0 4.599055 0.352527 0.605537 12 8 0 5.861779 2.187349 2.413776 13 1 0 4.950351 2.250691 2.083913 14 8 0 8.027475 2.798024 0.403124 15 1 0 8.801082 2.372568 0.808465 16 6 0 7.720556 -1.713513 -1.245050 17 8 0 7.960314 -2.941658 -0.743592 18 8 0 7.901894 -1.507280 -2.424149 19 6 0 8.143473 -3.219082 0.652491 20 1 0 8.769073 -4.113464 0.686063 21 1 0 8.652428 -2.399196 1.166079 22 1 0 7.185925 -3.414435 1.139352 23 6 0 2.204240 -0.092347 0.930534 24 6 0 1.241858 -0.006810 -1.285377 25 6 0 2.035197 -1.329532 -1.453562 26 6 0 3.483803 -1.077757 -1.033209 27 6 0 3.564013 -0.630702 0.470523 28 1 0 1.594661 -0.972779 1.172215 29 1 0 2.025735 -1.577655 -2.524021 30 1 0 4.056784 -2.008817 -1.147634 31 1 0 3.808698 -1.498279 1.089064 32 1 0 1.503655 0.663231 -2.105724 33 8 0 1.567334 0.675578 -0.098649 34 8 0 -0.176574 -0.173556 -1.428082 35 8 0 1.530443 -2.409350 -0.682765 36 1 0 0.711588 -2.728611 -1.121747 37 8 0 3.953890 -0.076490 -1.910591 38 1 0 4.815989 0.218539 -1.575950 39 6 0 2.251538 0.774379 2.189004 40 8 0 1.357989 1.766610 2.247119 41 8 0 2.993276 0.513628 3.110083 42 6 0 -2.191571 0.412817 -0.300982 43 6 0 -3.781965 -1.106248 -1.159368 44 6 0 -3.010294 -2.152591 -0.306158 45 6 0 -1.485398 -2.014282 -0.449467 46 6 0 -0.979932 -0.530650 -0.301986 47 1 0 -2.741839 0.269534 0.638369 48 1 0 -3.284056 -3.150642 -0.674573 49 1 0 -1.041351 -2.628141 0.338417 50 1 0 -0.433702 -0.395423 0.629734 51 1 0 -4.017113 -1.502946 -2.150458 52 8 0 -3.016620 0.067487 -1.413172 53 8 0 -4.960829 -0.771739 -0.468337 54 8 0 -3.301115 -2.030360 1.074215 55 1 0 -4.260642 -2.180714 1.165648 56 8 0 -1.060662 -2.559676 -1.700987 57 1 0 -0.868190 -1.790378 -2.271182 58 6 0 -1.762741 1.870937 -0.336645 59 8 0 -2.449257 2.611693 -1.212458 60 8 0 -0.921479 2.314965 0.419381 61 6 0 -2.097627 4.012738 -1.246748 62 1 0 -2.732557 4.449598 -2.017036 63 1 0 -2.289430 4.474741 -0.275489 64 1 0 -1.041960 4.129543 -1.501624 65 6 0 -7.386309 -0.836163 -0.264852 66 6 0 -7.079243 1.436939 0.370660 67 6 0 -6.313221 1.845876 -0.909780 68 6 0 -6.280793 0.690804 -1.926154 69 6 0 -6.170002 -0.671227 -1.230144 70 1 0 -8.148658 -1.423753 -0.789702 71 1 0 -5.283546 2.117374 -0.632818 72 1 0 -7.241629 0.711939 -2.452118 73 1 0 -6.181308 -1.471534 -1.979051 74 1 0 -6.378074 1.050867 1.119097 75 8 0 -8.013295 0.389880 0.045375 76 8 0 -7.756122 2.491761 0.940435 77 1 0 -8.011504 3.085919 0.213232 78 8 0 -6.982507 2.967729 -1.471756 79 1 0 -6.575334 3.148934 -2.333357 80 8 0 -5.291235 0.901603 -2.921354 81 1 0 -4.424784 0.970121 -2.473395 82 6 0 -6.995476 -1.674810 0.969163 83 8 0 -7.415043 -1.130632 2.112723 84 8 0 -6.416788 -2.743487 0.888993 85 1 0 0.840977 1.834567 1.413696 86 6 0 -7.128909 -1.880251 3.310289 87 1 0 -7.535116 -2.891305 3.232695 88 1 0 -6.049048 -1.935975 3.474215 89 1 0 -7.609572 -1.326932 4.116485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1317470 0.0224714 0.0217145 Leave Link 202 at Thu Mar 27 13:02:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7776.0748136264 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:02:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:02:36 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:02:36 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.002532 0.006806 0.002031 Rot= 1.000000 -0.000751 0.000134 -0.000090 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85986084060 Leave Link 401 at Thu Mar 27 13:02:41 2014, MaxMem= 1048576000 cpu: 43.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.93857579351 DIIS: error= 2.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93857579351 IErMin= 1 ErrMin= 2.71D-03 ErrMax= 2.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-02 BMatP= 1.58D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.348 Goal= None Shift= 0.000 GapD= 1.348 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.56D-04 MaxDP=2.90D-02 OVMax= 2.29D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.56D-04 CP: 1.00D+00 E= -2856.96578195278 Delta-E= -0.027206159262 Rises=F Damp=F DIIS: error= 4.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96578195278 IErMin= 2 ErrMin= 4.14D-04 ErrMax= 4.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 1.58D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03 Coeff-Com: -0.443D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.442D-01 0.104D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=5.03D-03 DE=-2.72D-02 OVMax= 5.65D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.92D-05 CP: 9.99D-01 1.07D+00 E= -2856.96575764015 Delta-E= 0.000024312625 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96578195278 IErMin= 2 ErrMin= 4.14D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-04 BMatP= 3.43D-04 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: -0.444D-01 0.628D+00 0.417D+00 Coeff-En: 0.000D+00 0.518D+00 0.482D+00 Coeff: -0.128D-01 0.550D+00 0.463D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=3.80D-03 DE= 2.43D-05 OVMax= 4.45D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 1.09D+00 4.24D-01 E= -2856.96615934873 Delta-E= -0.000401708579 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96615934873 IErMin= 4 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-05 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.194D-01 0.221D+00 0.297D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.130D+00 0.870D+00 Coeff: -0.194D-01 0.220D+00 0.297D+00 0.503D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.63D-03 DE=-4.02D-04 OVMax= 1.68D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.65D-06 CP: 1.00D+00 1.09D+00 5.46D-01 6.30D-01 E= -2856.96621905261 Delta-E= -0.000059703878 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96621905261 IErMin= 5 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-06 BMatP= 8.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.688D-02 0.637D-01 0.140D+00 0.329D+00 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.127D-01 0.987D+00 Coeff: -0.687D-02 0.636D-01 0.140D+00 0.329D+00 0.474D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=4.53D-04 DE=-5.97D-05 OVMax= 4.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96632858168 Delta-E= -0.000109529070 Rises=F Damp=F DIIS: error= 6.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96632858168 IErMin= 1 ErrMin= 6.73D-05 ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-06 BMatP= 6.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=4.53D-04 DE=-1.10D-04 OVMax= 2.94D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 1.00D+00 E= -2856.96633395192 Delta-E= -0.000005370241 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96633395192 IErMin= 2 ErrMin= 4.47D-05 ErrMax= 4.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 6.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D+00 0.809D+00 Coeff: 0.191D+00 0.809D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=4.34D-04 DE=-5.37D-06 OVMax= 4.35D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.00D+00 E= -2856.96633275611 Delta-E= 0.000001195811 Rises=F Damp=F DIIS: error= 7.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96633395192 IErMin= 2 ErrMin= 4.47D-05 ErrMax= 7.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.606D+00 0.396D+00 Coeff: -0.200D-02 0.606D+00 0.396D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=2.90D-04 DE= 1.20D-06 OVMax= 2.93D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.36D-07 CP: 1.00D+00 1.01D+00 4.09D-01 E= -2856.96633484845 Delta-E= -0.000002092342 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96633484845 IErMin= 4 ErrMin= 6.33D-06 ErrMax= 6.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-02 0.345D+00 0.238D+00 0.422D+00 Coeff: -0.534D-02 0.345D+00 0.238D+00 0.422D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.43D-05 DE=-2.09D-06 OVMax= 2.50D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.01D+00 4.13D-01 5.64D-01 E= -2856.96633487892 Delta-E= -0.000000030474 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96633487892 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 4.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.130D+00 0.912D-01 0.221D+00 0.561D+00 Coeff: -0.257D-02 0.130D+00 0.912D-01 0.221D+00 0.561D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=5.56D-06 DE=-3.05D-08 OVMax= 5.09D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.22D-08 CP: 1.00D+00 1.01D+00 4.13D-01 5.65D-01 7.67D-01 E= -2856.96633488030 Delta-E= -0.000000001375 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96633488030 IErMin= 6 ErrMin= 4.06D-07 ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-11 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-03 0.263D-01 0.189D-01 0.593D-01 0.234D+00 0.662D+00 Coeff: -0.644D-03 0.263D-01 0.189D-01 0.593D-01 0.234D+00 0.662D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.94D-06 DE=-1.38D-09 OVMax= 2.33D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.01D+00 4.13D-01 5.74D-01 7.98D-01 CP: 8.59D-01 E= -2856.96633488023 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96633488030 IErMin= 7 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 8.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-04-0.219D-02-0.128D-02 0.582D-02 0.677D-01 0.427D+00 Coeff-Com: 0.503D+00 Coeff: -0.410D-04-0.219D-02-0.128D-02 0.582D-02 0.677D-01 0.427D+00 Coeff: 0.503D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.13D-09 MaxDP=1.17D-06 DE= 7.09D-11 OVMax= 1.49D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.18D-09 CP: 1.00D+00 1.01D+00 4.13D-01 5.76D-01 8.05D-01 CP: 8.96D-01 5.75D-01 E= -2856.96633487997 Delta-E= 0.000000000256 Rises=F Damp=F DIIS: error= 8.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96633488030 IErMin= 8 ErrMin= 8.54D-08 ErrMax= 8.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 3.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-04-0.387D-02-0.260D-02-0.190D-02 0.211D-01 0.209D+00 Coeff-Com: 0.319D+00 0.460D+00 Coeff: 0.343D-04-0.387D-02-0.260D-02-0.190D-02 0.211D-01 0.209D+00 Coeff: 0.319D+00 0.460D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.37D-09 MaxDP=4.37D-07 DE= 2.56D-10 OVMax= 4.37D-07 SCF Done: E(RB3LYP) = -2856.96633488 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0086 KE= 2.832471024749D+03 PE=-2.224368093140D+04 EE= 8.778168758140D+03 Leave Link 502 at Thu Mar 27 13:05:59 2014, MaxMem= 1048576000 cpu: 1574.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:06:00 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:06:00 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:06:54 2014, MaxMem= 1048576000 cpu: 436.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.45999431D+00-7.45576829D-01-2.71696015D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189492 0.000114985 -0.000559445 2 6 -0.001254886 0.000950835 -0.001195298 3 6 0.000505695 0.000127530 0.000376424 4 6 0.000953913 0.001193404 -0.000004192 5 6 0.000100162 -0.000553382 0.000091953 6 1 -0.000197681 0.000024190 -0.000073709 7 1 -0.000167604 -0.000311993 0.000039530 8 1 0.000049405 0.000104837 0.000168054 9 1 0.000130918 -0.000434359 -0.000105032 10 8 -0.000211039 -0.000853063 0.000431180 11 8 0.000167688 0.000694016 0.000629740 12 8 -0.000158062 0.000101726 -0.000145762 13 1 -0.000298116 -0.000148638 0.000381537 14 8 -0.000632484 -0.000706162 -0.000098641 15 1 -0.000037647 0.000053953 -0.000032755 16 6 0.000349858 0.001461743 -0.000779218 17 8 -0.000044010 -0.001170051 -0.000897538 18 8 -0.000253401 -0.000295051 0.000782595 19 6 -0.000166257 -0.000079979 0.001291697 20 1 -0.000048357 0.000191947 -0.000151828 21 1 0.000101189 -0.000010532 -0.000090648 22 1 0.000223312 0.000043355 -0.000148158 23 6 0.001087042 0.001498080 -0.002083714 24 6 0.002105656 -0.000350013 0.000340990 25 6 -0.003348192 -0.001475382 -0.000144619 26 6 0.001657784 -0.000075533 0.001434351 27 6 0.000395546 -0.002039798 0.000028344 28 1 0.000222562 0.000481172 0.000456644 29 1 0.000523672 0.000281224 0.000353386 30 1 -0.000534308 0.000052247 -0.000417817 31 1 -0.000089079 0.000215678 0.000061172 32 1 -0.000205032 -0.000447278 -0.000074390 33 8 -0.001583145 -0.001385285 0.000892875 34 8 -0.000019490 0.000780430 -0.001024900 35 8 -0.000731489 0.001379366 -0.000438730 36 1 0.001272668 0.000530488 0.000048657 37 8 0.000727185 -0.000036309 -0.000664987 38 1 0.000204890 0.001192279 0.000619158 39 6 -0.003843299 -0.001312389 0.001171294 40 8 0.001452934 0.000500855 -0.000389008 41 8 0.001937282 0.000878119 -0.000759042 42 6 0.002014679 -0.000701895 -0.000529445 43 6 -0.000773472 -0.000608140 -0.000103083 44 6 0.000273063 -0.000079598 0.000224365 45 6 0.000607726 -0.000046120 -0.000709386 46 6 -0.001586885 -0.000003653 0.002252452 47 1 -0.000319729 0.000208985 -0.000204914 48 1 -0.000205141 0.000251075 -0.000023510 49 1 -0.000265845 -0.000041422 -0.000007903 50 1 0.000446286 -0.000153105 -0.000362084 51 1 0.000221228 -0.000211932 0.000083756 52 8 -0.000121364 0.000620337 0.000321462 53 8 -0.000163817 -0.000819368 0.000126425 54 8 -0.000612336 -0.000116313 -0.000048079 55 1 0.000484329 0.000236030 -0.000203552 56 8 -0.000455918 -0.000444459 0.000339919 57 1 -0.000180428 0.000223981 -0.000167340 58 6 -0.001901611 0.000709227 0.000506540 59 8 0.000743748 -0.000599224 0.000186540 60 8 0.001202912 0.000094082 -0.000370535 61 6 -0.000121269 0.000288852 -0.000134478 62 1 0.000085230 -0.000143377 0.000137521 63 1 0.000008273 -0.000139401 -0.000118057 64 1 -0.000125741 -0.000058404 0.000013176 65 6 0.001257084 0.000905673 0.000530234 66 6 0.000706589 0.001257838 0.001411442 67 6 0.001335612 -0.001917320 0.000216044 68 6 0.000176933 0.000267450 -0.000679442 69 6 -0.000197382 0.000135374 0.000071983 70 1 0.000084276 -0.000061640 0.000285668 71 1 -0.000340460 0.000104888 -0.000365979 72 1 -0.000022786 -0.000532192 0.000163584 73 1 -0.000005705 0.000163353 -0.000047968 74 1 0.000147935 -0.000474171 -0.000165431 75 8 -0.000375355 -0.001088793 -0.000392255 76 8 0.000483165 -0.000661203 0.000374351 77 1 -0.001196129 0.000481949 -0.001386261 78 8 -0.000434599 0.002057440 0.000531075 79 1 0.000198722 -0.000438241 -0.000507980 80 8 -0.000865832 0.001056709 0.000312333 81 1 0.000279478 -0.000182858 -0.000138003 82 6 -0.002811877 -0.002190402 -0.000957951 83 8 0.000623867 0.000593832 0.000451658 84 8 0.001292901 0.001340011 0.000114540 85 1 -0.000162458 -0.000500871 -0.000123675 86 6 0.000033199 0.000138075 -0.000122243 87 1 0.000054379 0.000085655 -0.000039834 88 1 -0.000137023 -0.000087959 0.000019141 89 1 0.000086273 -0.000086017 -0.000084973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003843299 RMS 0.000786935 Leave Link 716 at Thu Mar 27 13:06:54 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002139631 RMS 0.000458247 Search for a local minimum. Step number 39 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45825D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 DE= -5.12D-04 DEPred=-5.87D-04 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 1.7459D+00 1.5352D+00 Trust test= 8.72D-01 RLast= 5.12D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 ITU= 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00071 0.00243 0.00263 0.00377 0.00464 Eigenvalues --- 0.00486 0.00559 0.00576 0.00639 0.00718 Eigenvalues --- 0.00840 0.00877 0.01008 0.01043 0.01125 Eigenvalues --- 0.01214 0.01263 0.01286 0.01315 0.01370 Eigenvalues --- 0.01444 0.01499 0.01514 0.01542 0.01544 Eigenvalues --- 0.01563 0.01610 0.01623 0.01641 0.01753 Eigenvalues --- 0.01889 0.02000 0.02188 0.02214 0.02229 Eigenvalues --- 0.02339 0.02573 0.02945 0.03043 0.03079 Eigenvalues --- 0.03230 0.03350 0.03524 0.03685 0.03771 Eigenvalues --- 0.03816 0.04059 0.04246 0.04347 0.04404 Eigenvalues --- 0.04502 0.04601 0.04657 0.04747 0.04819 Eigenvalues --- 0.04858 0.04976 0.04998 0.05059 0.05110 Eigenvalues --- 0.05170 0.05223 0.05246 0.05295 0.05344 Eigenvalues --- 0.05399 0.05466 0.05612 0.05683 0.05848 Eigenvalues --- 0.05943 0.06080 0.06137 0.06395 0.06415 Eigenvalues --- 0.06531 0.06624 0.06703 0.06740 0.06926 Eigenvalues --- 0.07064 0.07131 0.07256 0.07352 0.07476 Eigenvalues --- 0.07563 0.07584 0.07740 0.07836 0.07950 Eigenvalues --- 0.08189 0.08753 0.09040 0.09256 0.09362 Eigenvalues --- 0.09722 0.10056 0.10095 0.10232 0.10260 Eigenvalues --- 0.10431 0.10700 0.10704 0.10707 0.11433 Eigenvalues --- 0.11737 0.11939 0.12953 0.13112 0.13371 Eigenvalues --- 0.14696 0.15618 0.15689 0.15884 0.15926 Eigenvalues --- 0.15958 0.15972 0.15994 0.15999 0.16001 Eigenvalues --- 0.16002 0.16005 0.16018 0.16028 0.16044 Eigenvalues --- 0.16072 0.16092 0.16156 0.16167 0.16318 Eigenvalues --- 0.16363 0.16960 0.17033 0.17558 0.17734 Eigenvalues --- 0.17881 0.18000 0.18188 0.18755 0.18981 Eigenvalues --- 0.19145 0.19632 0.19995 0.20296 0.20468 Eigenvalues --- 0.20798 0.21183 0.21880 0.22613 0.23040 Eigenvalues --- 0.23425 0.23682 0.24178 0.24656 0.24939 Eigenvalues --- 0.25002 0.25019 0.25040 0.25094 0.25212 Eigenvalues --- 0.25298 0.25931 0.26079 0.26392 0.26590 Eigenvalues --- 0.26771 0.27213 0.27428 0.27492 0.27565 Eigenvalues --- 0.27885 0.27957 0.28058 0.28501 0.28687 Eigenvalues --- 0.28831 0.29685 0.30295 0.30370 0.30431 Eigenvalues --- 0.30490 0.30500 0.30572 0.30659 0.30716 Eigenvalues --- 0.30770 0.30802 0.30873 0.30955 0.30990 Eigenvalues --- 0.31028 0.31047 0.31068 0.31104 0.31233 Eigenvalues --- 0.31531 0.31660 0.31722 0.31777 0.31799 Eigenvalues --- 0.31827 0.31888 0.31941 0.31956 0.31958 Eigenvalues --- 0.32026 0.32372 0.33061 0.33469 0.33522 Eigenvalues --- 0.34072 0.34551 0.37540 0.38373 0.38686 Eigenvalues --- 0.39357 0.40332 0.40450 0.40686 0.40867 Eigenvalues --- 0.41000 0.41249 0.41589 0.41787 0.41840 Eigenvalues --- 0.41984 0.42658 0.43086 0.43468 0.43680 Eigenvalues --- 0.43802 0.43834 0.44056 0.44308 0.44794 Eigenvalues --- 0.45140 0.46082 0.46633 0.47740 0.51944 Eigenvalues --- 0.52421 0.52470 0.53337 0.53377 0.53552 Eigenvalues --- 0.53720 0.53816 0.53890 0.53946 0.54039 Eigenvalues --- 0.54207 0.54261 0.55156 0.58179 0.59979 Eigenvalues --- 0.63180 0.69909 0.88180 0.89264 0.90437 Eigenvalues --- 0.90707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.21279540D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.70D-04 SmlDif= 1.00D-05 RMS Error= 0.1440550744D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.99882 0.67513 -0.49070 -0.69918 0.51594 Iteration 1 RMS(Cart)= 0.09183251 RMS(Int)= 0.00243055 Iteration 2 RMS(Cart)= 0.00437291 RMS(Int)= 0.00010484 Iteration 3 RMS(Cart)= 0.00003860 RMS(Int)= 0.00009853 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009853 ITry= 1 IFail=0 DXMaxC= 6.11D-01 DCOld= 1.00D+10 DXMaxT= 1.54D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53741 -0.00009 0.00068 0.00067 0.00139 2.53880 R2 2.60391 0.00055 -0.00023 0.00043 0.00022 2.60414 R3 2.84786 -0.00003 0.00057 0.00026 0.00084 2.84869 R4 2.89418 -0.00001 -0.00111 0.00033 -0.00082 2.89337 R5 2.06396 0.00005 0.00039 0.00002 0.00041 2.06437 R6 2.71004 0.00057 0.00125 0.00349 0.00473 2.71477 R7 2.66433 -0.00103 -0.00202 -0.00476 -0.00678 2.65755 R8 2.91303 0.00007 -0.00006 -0.00021 -0.00028 2.91275 R9 2.07660 -0.00020 0.00026 -0.00024 0.00003 2.07663 R10 2.65654 0.00032 -0.00045 -0.00007 -0.00052 2.65602 R11 2.85030 0.00031 0.00056 0.00107 0.00166 2.85196 R12 2.07377 -0.00004 -0.00052 -0.00064 -0.00116 2.07261 R13 2.68966 -0.00095 0.00084 -0.00066 0.00018 2.68983 R14 2.04973 -0.00009 0.00011 -0.00021 -0.00010 2.04962 R15 2.70982 -0.00022 -0.00222 -0.00156 -0.00379 2.70603 R16 1.83559 0.00014 0.00016 -0.00013 0.00003 1.83562 R17 1.83584 -0.00006 0.00007 -0.00001 0.00006 1.83590 R18 2.54748 0.00096 -0.00105 0.00030 -0.00075 2.54673 R19 2.28781 -0.00085 0.00010 0.00007 0.00018 2.28798 R20 2.71198 0.00085 -0.00051 0.00109 0.00057 2.71255 R21 2.06355 -0.00019 0.00001 -0.00051 -0.00050 2.06305 R22 2.06579 -0.00001 -0.00011 -0.00021 -0.00032 2.06547 R23 2.06326 -0.00027 0.00010 -0.00036 -0.00026 2.06300 R24 2.89715 -0.00038 0.00115 0.00039 0.00149 2.89864 R25 2.07453 -0.00041 0.00019 0.00034 0.00053 2.07506 R26 2.70870 -0.00136 0.00105 0.00030 0.00138 2.71008 R27 2.88899 -0.00035 -0.00015 -0.00050 -0.00065 2.88834 R28 2.93198 -0.00088 0.00218 -0.00173 0.00049 2.93246 R29 2.06185 -0.00027 -0.00028 -0.00019 -0.00047 2.06137 R30 2.65902 -0.00074 -0.00086 -0.00044 -0.00123 2.65779 R31 2.71235 0.00038 0.00059 0.00014 0.00073 2.71307 R32 2.88983 0.00214 -0.00133 0.00219 0.00087 2.89070 R33 2.07658 -0.00041 -0.00001 -0.00061 -0.00062 2.07596 R34 2.68242 -0.00186 0.00083 -0.00052 0.00030 2.68273 R35 2.96844 -0.00078 -0.00036 -0.00364 -0.00408 2.96436 R36 2.07722 -0.00028 -0.00001 -0.00073 -0.00074 2.07647 R37 2.66801 0.00116 -0.00048 -0.00064 -0.00112 2.66689 R38 2.06591 -0.00016 0.00056 0.00003 0.00059 2.06650 R39 2.69973 0.00102 -0.00158 0.00284 0.00126 2.70099 R40 1.85651 -0.00125 0.00087 -0.00106 -0.00019 1.85632 R41 1.83434 0.00076 -0.00057 0.00022 -0.00035 1.83399 R42 2.52569 -0.00089 0.00006 -0.00094 -0.00088 2.52480 R43 2.28848 0.00042 0.00003 0.00048 0.00051 2.28900 R44 1.85782 0.00015 -0.00003 0.00042 0.00039 1.85820 R45 2.90194 -0.00098 0.00072 0.00027 0.00099 2.90293 R46 2.07501 -0.00004 -0.00029 -0.00025 -0.00053 2.07447 R47 2.69703 0.00010 -0.00021 -0.00023 -0.00044 2.69660 R48 2.87293 0.00012 -0.00009 -0.00031 -0.00040 2.87253 R49 2.93868 -0.00015 -0.00032 -0.00045 -0.00077 2.93791 R50 2.06571 -0.00005 -0.00012 -0.00010 -0.00022 2.06549 R51 2.69100 0.00047 -0.00060 -0.00048 -0.00108 2.68992 R52 2.65850 -0.00027 0.00055 -0.00051 0.00003 2.65854 R53 2.90611 0.00007 -0.00013 -0.00028 -0.00041 2.90570 R54 2.07593 -0.00017 -0.00005 -0.00028 -0.00033 2.07560 R55 2.67578 -0.00021 0.00012 -0.00001 0.00011 2.67589 R56 2.97499 0.00047 0.00042 -0.00017 0.00025 2.97524 R57 2.06557 -0.00009 -0.00007 -0.00018 -0.00025 2.06532 R58 2.70182 -0.00026 0.00073 0.00007 0.00080 2.70262 R59 2.05690 -0.00011 0.00017 -0.00081 -0.00064 2.05626 R60 2.70736 -0.00006 0.00048 -0.00191 -0.00143 2.70593 R61 1.84349 -0.00053 -0.00030 -0.00018 -0.00048 1.84301 R62 1.84574 0.00024 0.00028 0.00065 0.00093 1.84667 R63 2.52621 -0.00073 -0.00076 -0.00218 -0.00295 2.52326 R64 2.29620 0.00064 -0.00001 0.00066 0.00065 2.29685 R65 2.73047 -0.00008 0.00052 0.00071 0.00123 2.73170 R66 2.05913 -0.00021 -0.00009 -0.00061 -0.00069 2.05844 R67 2.06455 -0.00016 -0.00012 -0.00050 -0.00062 2.06393 R68 2.06408 -0.00013 0.00004 -0.00032 -0.00028 2.06380 R69 2.95088 -0.00044 0.00022 0.00259 0.00291 2.95379 R70 2.07173 -0.00016 -0.00027 -0.00087 -0.00114 2.07059 R71 2.66748 -0.00063 0.00087 -0.00055 0.00037 2.66786 R72 2.91464 -0.00060 0.00008 -0.00063 -0.00055 2.91409 R73 2.92361 0.00014 -0.00059 0.00355 0.00282 2.92643 R74 2.07082 0.00015 -0.00033 -0.00029 -0.00062 2.07020 R75 2.72186 0.00069 -0.00186 0.00140 -0.00038 2.72148 R76 2.60169 -0.00020 0.00222 0.00006 0.00228 2.60398 R77 2.90813 -0.00009 -0.00020 -0.00360 -0.00396 2.90417 R78 2.07926 -0.00038 0.00143 0.00040 0.00183 2.08109 R79 2.68734 0.00138 -0.00554 -0.00101 -0.00655 2.68079 R80 2.89802 0.00073 -0.00046 -0.00276 -0.00315 2.89487 R81 2.07034 -0.00007 0.00010 0.00015 0.00025 2.07059 R82 2.68187 -0.00040 0.00120 0.00023 0.00143 2.68330 R83 2.07137 -0.00009 -0.00004 -0.00015 -0.00019 2.07118 R84 1.83903 0.00164 -0.00179 0.00046 -0.00133 1.83770 R85 1.83311 0.00045 0.00154 0.00204 0.00358 1.83669 R86 1.84778 0.00017 0.00019 0.00034 0.00053 1.84831 R87 2.52113 0.00026 0.00002 0.00019 0.00021 2.52134 R88 2.30157 -0.00057 -0.00053 -0.00049 -0.00102 2.30055 R89 2.72407 -0.00021 0.00014 0.00043 0.00058 2.72464 R90 2.06427 -0.00010 -0.00004 -0.00039 -0.00042 2.06384 R91 2.06670 -0.00013 0.00005 -0.00041 -0.00036 2.06634 R92 2.05898 -0.00014 0.00001 -0.00041 -0.00040 2.05858 A1 2.16341 -0.00014 -0.00073 -0.00015 -0.00094 2.16247 A2 2.10797 -0.00005 0.00047 -0.00166 -0.00117 2.10680 A3 2.01119 0.00019 0.00017 0.00176 0.00194 2.01314 A4 1.94956 -0.00002 0.00048 0.00031 0.00083 1.95039 A5 1.94465 0.00029 -0.00183 -0.00243 -0.00443 1.94022 A6 1.86831 -0.00007 -0.00148 0.00415 0.00270 1.87101 A7 1.84272 -0.00035 -0.00052 -0.00173 -0.00220 1.84051 A8 1.93217 -0.00004 0.00196 0.00240 0.00433 1.93650 A9 1.92764 0.00021 0.00151 -0.00286 -0.00131 1.92633 A10 1.91555 -0.00016 -0.00230 -0.00484 -0.00727 1.90829 A11 1.86533 0.00018 0.00062 0.00089 0.00151 1.86683 A12 1.95111 -0.00034 0.00008 0.00221 0.00235 1.95347 A13 1.88413 -0.00009 0.00048 -0.00224 -0.00173 1.88240 A14 1.98942 0.00046 -0.00030 0.00449 0.00423 1.99365 A15 1.85183 -0.00005 0.00169 -0.00070 0.00096 1.85279 A16 1.91451 -0.00003 0.00037 -0.00298 -0.00267 1.91184 A17 1.89582 -0.00005 0.00001 0.00020 0.00022 1.89604 A18 1.96279 0.00001 -0.00005 0.00093 0.00090 1.96369 A19 1.92230 -0.00008 0.00016 -0.00049 -0.00033 1.92197 A20 1.94841 0.00004 -0.00089 0.00014 -0.00070 1.94771 A21 1.81721 0.00010 0.00042 0.00247 0.00287 1.82009 A22 2.14404 0.00028 -0.00022 0.00043 0.00017 2.14422 A23 2.06759 0.00000 -0.00012 -0.00061 -0.00071 2.06688 A24 2.07146 -0.00027 0.00032 0.00018 0.00052 2.07198 A25 2.01570 -0.00028 -0.00228 -0.00339 -0.00582 2.00989 A26 2.02794 -0.00155 0.00219 -0.00153 0.00066 2.02860 A27 1.88014 0.00042 -0.00048 0.00505 0.00457 1.88471 A28 1.87896 0.00005 -0.00022 0.00031 0.00010 1.87906 A29 2.09437 0.00015 0.00045 0.00037 0.00079 2.09516 A30 2.10493 0.00005 -0.00042 -0.00131 -0.00177 2.10316 A31 2.08385 -0.00021 -0.00010 0.00086 0.00073 2.08458 A32 2.16600 -0.00062 0.00136 -0.00030 0.00106 2.16706 A33 1.83522 -0.00024 -0.00010 -0.00043 -0.00053 1.83470 A34 1.95139 -0.00008 0.00038 -0.00070 -0.00032 1.95107 A35 1.93525 0.00006 -0.00030 0.00096 0.00066 1.93592 A36 1.91040 0.00001 0.00025 0.00000 0.00025 1.91065 A37 1.92004 0.00012 -0.00002 0.00012 0.00010 1.92014 A38 1.91029 0.00013 -0.00020 0.00003 -0.00017 1.91012 A39 1.85139 -0.00005 -0.00297 -0.00015 -0.00310 1.84829 A40 1.94635 0.00039 0.00196 0.00740 0.00906 1.95541 A41 2.00274 -0.00049 0.00307 -0.00194 0.00129 2.00403 A42 1.91878 0.00005 -0.00221 -0.00086 -0.00300 1.91578 A43 1.86569 0.00029 -0.00101 0.00106 0.00001 1.86570 A44 1.87661 -0.00017 0.00081 -0.00561 -0.00477 1.87184 A45 1.89584 -0.00028 -0.00132 -0.00101 -0.00229 1.89355 A46 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-0.00071 0.00162 0.00091 -0.89002 D120 1.21418 0.00053 -0.00258 0.00327 0.00069 1.21487 D121 -0.86067 0.00010 -0.00149 0.00270 0.00121 -0.85946 D122 -2.97360 -0.00021 -0.00120 0.00233 0.00114 -2.97246 D123 -0.94224 0.00067 -0.00275 0.00359 0.00083 -0.94141 D124 -3.01710 0.00024 -0.00167 0.00302 0.00135 -3.01574 D125 1.15316 -0.00006 -0.00137 0.00266 0.00128 1.15445 D126 1.34694 -0.00011 0.00033 -0.00383 -0.00350 1.34344 D127 -0.71571 -0.00027 0.00076 -0.00392 -0.00316 -0.71887 D128 -2.78648 -0.00016 0.00005 -0.00118 -0.00113 -2.78761 D129 2.34866 -0.00012 -0.00376 -0.00399 -0.00774 2.34092 D130 -0.85691 0.00063 -0.00134 0.00140 0.00006 -0.85686 D131 -1.87196 -0.00006 -0.00447 -0.00273 -0.00719 -1.87916 D132 1.20565 0.00069 -0.00205 0.00266 0.00061 1.20626 D133 0.23505 -0.00042 -0.00304 -0.00577 -0.00881 0.22625 D134 -2.97052 0.00033 -0.00062 -0.00038 -0.00101 -2.97152 D135 1.59920 0.00000 -0.00466 0.00865 0.00399 1.60319 D136 -0.45951 -0.00009 -0.00440 0.00770 0.00330 -0.45621 D137 -2.58871 0.00013 -0.00513 0.00988 0.00475 -2.58397 D138 -0.44442 -0.00004 -0.00421 0.00541 0.00120 -0.44322 D139 -2.50312 -0.00013 -0.00395 0.00446 0.00050 -2.50262 D140 1.65086 0.00009 -0.00468 0.00664 0.00195 1.65281 D141 -2.56655 -0.00007 -0.00519 0.00665 0.00146 -2.56509 D142 1.65793 -0.00015 -0.00494 0.00570 0.00076 1.65869 D143 -0.47128 0.00007 -0.00567 0.00788 0.00222 -0.46906 D144 -0.62491 0.00029 0.00271 -0.00129 0.00142 -0.62349 D145 -2.73406 0.00028 0.00273 -0.00381 -0.00107 -2.73513 D146 1.47572 -0.00038 0.00320 -0.00767 -0.00447 1.47125 D147 -2.38909 0.00002 -0.01263 -0.02121 -0.03384 -2.42294 D148 -0.26592 -0.00022 -0.01253 -0.02395 -0.03649 -0.30241 D149 1.74305 0.00036 -0.01272 -0.02011 -0.03283 1.71023 D150 0.83022 0.00009 0.00246 -0.00614 -0.00368 0.82654 D151 2.92902 0.00000 0.00365 -0.00823 -0.00458 2.92444 D152 -1.33124 -0.00018 0.00387 -0.00839 -0.00452 -1.33575 D153 2.89269 0.00004 0.00231 -0.00597 -0.00367 2.88902 D154 -1.29169 -0.00004 0.00349 -0.00806 -0.00457 -1.29626 D155 0.73124 -0.00023 0.00372 -0.00822 -0.00450 0.72674 D156 -1.31843 0.00023 0.00288 -0.00493 -0.00205 -1.32047 D157 0.78038 0.00015 0.00407 -0.00702 -0.00295 0.77743 D158 2.80331 -0.00004 0.00429 -0.00717 -0.00288 2.80042 D159 1.05630 -0.00030 -0.00636 -0.01059 -0.01694 1.03936 D160 -3.07452 -0.00009 -0.00732 -0.00964 -0.01696 -3.09148 D161 -1.04199 0.00008 -0.00698 -0.00797 -0.01495 -1.05695 D162 -2.21498 0.00017 0.00103 -0.00040 0.00062 -2.21436 D163 -0.17445 -0.00012 0.00057 0.00169 0.00226 -0.17220 D164 1.91273 0.00010 -0.00038 0.00344 0.00306 1.91579 D165 1.99725 0.00023 -0.00067 0.00165 0.00099 1.99823 D166 -2.24541 -0.00007 -0.00112 0.00374 0.00262 -2.24279 D167 -0.15823 0.00016 -0.00208 0.00550 0.00342 -0.15480 D168 -0.05603 -0.00018 -0.00077 0.00077 0.00000 -0.05603 D169 1.98450 -0.00047 -0.00123 0.00286 0.00163 1.98613 D170 -2.21150 -0.00025 -0.00218 0.00461 0.00243 -2.20906 D171 1.82619 -0.00015 0.00442 0.00594 0.01035 1.83654 D172 -0.36520 0.00006 0.00568 0.00356 0.00923 -0.35597 D173 -2.44126 -0.00031 0.00537 0.00423 0.00960 -2.43167 D174 2.77119 -0.00065 0.00476 -0.00206 0.00281 2.77400 D175 -1.42499 -0.00066 0.00353 -0.00943 -0.00600 -1.43099 D176 0.68732 -0.00012 0.00497 -0.00638 -0.00142 0.68590 D177 3.11051 0.00034 -0.00221 -0.00120 -0.00340 3.10711 D178 0.03439 -0.00043 -0.00460 -0.00668 -0.01129 0.02310 D179 3.12320 0.00002 0.00625 0.00932 0.01557 3.13877 D180 -1.07138 0.00001 0.00577 0.00863 0.01440 -1.05698 D181 1.03722 0.00002 0.00599 0.00873 0.01472 1.05193 D182 -2.47016 0.00076 0.00208 0.00495 0.00699 -2.46317 D183 1.69543 -0.00007 0.00117 0.00893 0.01016 1.70559 D184 -0.39718 0.00006 0.00171 0.00922 0.01090 -0.38628 D185 1.79472 0.00078 0.00319 0.00807 0.01127 1.80599 D186 -0.32288 -0.00006 0.00228 0.01206 0.01445 -0.30843 D187 -2.41549 0.00007 0.00282 0.01234 0.01519 -2.40030 D188 -0.46506 0.00060 0.00153 0.00248 0.00400 -0.46105 D189 -2.58265 -0.00024 0.00062 0.00647 0.00718 -2.57548 D190 1.60792 -0.00011 0.00116 0.00675 0.00791 1.61584 D191 -0.79056 0.00023 -0.00194 -0.01192 -0.01376 -0.80432 D192 -2.83389 0.00011 -0.00082 -0.00943 -0.01014 -2.84404 D193 1.43876 0.00003 -0.00030 -0.00723 -0.00745 1.43131 D194 2.33204 -0.00038 -0.00843 -0.02414 -0.03264 2.29939 D195 -0.86035 0.00099 0.00077 -0.00369 -0.00303 -0.86338 D196 -1.92362 -0.00051 -0.00922 -0.02503 -0.03422 -1.95785 D197 1.16717 0.00086 -0.00003 -0.00457 -0.00461 1.16256 D198 0.08330 -0.00054 -0.00996 -0.02622 -0.03608 0.04721 D199 -3.10909 0.00082 -0.00077 -0.00577 -0.00647 -3.11557 D200 1.62856 -0.00002 0.01043 0.05830 0.06853 1.69710 D201 -0.47163 -0.00018 0.01220 0.06323 0.07540 -0.39622 D202 -2.55413 0.00016 0.01177 0.06080 0.07241 -2.48172 D203 -0.44045 0.00009 0.01003 0.05329 0.06323 -0.37722 D204 -2.54064 -0.00006 0.01180 0.05821 0.07010 -2.47054 D205 1.66004 0.00027 0.01137 0.05578 0.06711 1.72714 D206 -2.56180 0.00067 0.00731 0.05763 0.06483 -2.49697 D207 1.62119 0.00052 0.00908 0.06255 0.07170 1.69289 D208 -0.46131 0.00085 0.00865 0.06012 0.06871 -0.39260 D209 1.21782 -0.00013 -0.00446 -0.02289 -0.02770 1.19012 D210 -0.86999 0.00013 -0.00404 -0.02745 -0.03163 -0.90162 D211 -2.91064 -0.00055 0.00105 -0.02475 -0.02396 -2.93460 D212 0.53681 0.00037 0.01627 0.04366 0.05973 0.59654 D213 2.65374 0.00051 0.01458 0.04363 0.05812 2.71186 D214 -1.58136 0.00076 0.01187 0.04197 0.05414 -1.52723 D215 -0.61914 0.00022 -0.01095 -0.05255 -0.06347 -0.68261 D216 1.42085 -0.00021 -0.01172 -0.05489 -0.06668 1.35416 D217 -2.85639 -0.00052 -0.01351 -0.05347 -0.06699 -2.92338 D218 1.47383 0.00053 -0.01219 -0.05547 -0.06772 1.40611 D219 -2.76937 0.00010 -0.01297 -0.05781 -0.07094 -2.84030 D220 -0.76342 -0.00021 -0.01476 -0.05639 -0.07124 -0.83466 D221 -2.69535 0.00025 -0.01292 -0.06048 -0.07333 -2.76869 D222 -0.65537 -0.00018 -0.01370 -0.06282 -0.07655 -0.73192 D223 1.35058 -0.00049 -0.01549 -0.06140 -0.07685 1.27373 D224 -3.01151 0.00021 0.10891 0.10373 0.21299 -2.79852 D225 -0.89920 0.00025 0.10914 0.10458 0.21338 -0.68581 D226 1.20616 0.00017 0.10813 0.09923 0.20736 1.41352 D227 -1.07074 0.00066 0.00321 0.02451 0.02762 -1.04312 D228 1.01826 -0.00002 0.00412 0.02038 0.02425 1.04251 D229 3.11059 0.00006 0.00274 0.02082 0.02342 3.13401 D230 -3.10167 0.00051 0.00358 0.02265 0.02629 -3.07538 D231 -1.01266 -0.00017 0.00449 0.01851 0.02291 -0.98975 D232 1.07967 -0.00009 0.00310 0.01896 0.02209 1.10175 D233 1.14701 0.00038 0.00304 0.02072 0.02374 1.17075 D234 -3.04717 -0.00030 0.00395 0.01659 0.02037 -3.02680 D235 -0.95484 -0.00022 0.00256 0.01703 0.01954 -0.93530 D236 1.03910 0.00018 -0.00734 0.00074 -0.00682 1.03228 D237 -1.17981 0.00003 -0.00811 0.00472 -0.00316 -1.18296 D238 3.05282 0.00018 -0.00865 0.00463 -0.00404 3.04878 D239 3.10507 0.00063 0.00303 0.01008 0.01316 3.11823 D240 0.01505 -0.00075 -0.00618 -0.01062 -0.01685 -0.00180 D241 -0.97357 0.00000 0.00434 -0.00003 0.00431 -0.96926 D242 1.13673 -0.00007 0.00431 -0.00014 0.00417 1.14090 D243 -3.06550 0.00000 0.00415 0.00013 0.00428 -3.06123 Item Value Threshold Converged? Maximum Force 0.002140 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.610718 0.001800 NO RMS Displacement 0.091616 0.001200 NO Predicted change in Energy=-5.101010D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:06:55 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.191004 -0.563520 -0.381975 2 6 0 5.724193 -0.073899 1.422123 3 6 0 6.568683 1.170661 1.708803 4 6 0 6.993270 1.817514 0.375723 5 6 0 7.424233 0.742754 -0.592171 6 1 0 7.478254 0.829539 2.222524 7 1 0 6.139621 2.372339 -0.032164 8 1 0 7.958388 1.033852 -1.490128 9 1 0 5.413979 -0.573454 2.342766 10 8 0 6.476906 -1.054077 0.689677 11 8 0 4.607801 0.343881 0.675903 12 8 0 5.924152 2.049134 2.596667 13 1 0 4.986903 2.095072 2.345649 14 8 0 8.004387 2.804673 0.546658 15 1 0 8.792865 2.360823 0.900407 16 6 0 7.666025 -1.598984 -1.369202 17 8 0 7.918763 -2.857286 -0.958090 18 8 0 7.798021 -1.317468 -2.539347 19 6 0 8.144933 -3.228192 0.410014 20 1 0 8.758069 -4.130240 0.362885 21 1 0 8.682904 -2.450172 0.957667 22 1 0 7.202088 -3.443285 0.916549 23 6 0 2.195343 -0.029171 0.954533 24 6 0 1.245745 -0.035333 -1.271671 25 6 0 2.045909 -1.359867 -1.387465 26 6 0 3.489331 -1.082672 -0.963606 27 6 0 3.550155 -0.610558 0.531096 28 1 0 1.574915 -0.889086 1.239815 29 1 0 2.046176 -1.648225 -2.447494 30 1 0 4.073774 -2.008548 -1.056301 31 1 0 3.755638 -1.474625 1.169066 32 1 0 1.509400 0.603104 -2.115946 33 8 0 1.562973 0.692899 -0.111016 34 8 0 -0.171676 -0.212138 -1.416171 35 8 0 1.544976 -2.411405 -0.575858 36 1 0 0.731482 -2.755784 -1.005496 37 8 0 3.955748 -0.091347 -1.853196 38 1 0 4.837946 0.179585 -1.552858 39 6 0 2.247027 0.902440 2.165140 40 8 0 1.325103 1.868986 2.195558 41 8 0 3.032673 0.725947 3.070028 42 6 0 -2.195419 0.406920 -0.317227 43 6 0 -3.778302 -1.139803 -1.142084 44 6 0 -3.010763 -2.161773 -0.256941 45 6 0 -1.485346 -2.023591 -0.392264 46 6 0 -0.982702 -0.535446 -0.284531 47 1 0 -2.749836 0.290597 0.623078 48 1 0 -3.280261 -3.169260 -0.601528 49 1 0 -1.046412 -2.612214 0.417261 50 1 0 -0.441451 -0.373597 0.645451 51 1 0 -4.009090 -1.562857 -2.123122 52 8 0 -3.015000 0.028528 -1.422383 53 8 0 -4.959686 -0.795183 -0.460350 54 8 0 -3.314987 -2.003101 1.116878 55 1 0 -4.277161 -2.137886 1.201862 56 8 0 -1.051486 -2.605941 -1.624339 57 1 0 -0.848090 -1.851812 -2.211593 58 6 0 -1.771224 1.864582 -0.394127 59 8 0 -2.449043 2.573343 -1.300286 60 8 0 -0.934562 2.332853 0.352876 61 6 0 -2.106849 3.975865 -1.374184 62 1 0 -2.745916 4.386233 -2.155029 63 1 0 -2.301602 4.462802 -0.416150 64 1 0 -1.052262 4.091978 -1.633187 65 6 0 -7.389305 -0.828412 -0.281312 66 6 0 -7.081148 1.449216 0.360242 67 6 0 -6.246441 1.832236 -0.886643 68 6 0 -6.252107 0.691412 -1.916357 69 6 0 -6.159076 -0.676736 -1.233541 70 1 0 -8.149591 -1.410280 -0.814206 71 1 0 -5.209917 2.029684 -0.571338 72 1 0 -7.219853 0.732639 -2.428556 73 1 0 -6.172804 -1.471388 -1.988263 74 1 0 -6.421730 1.074167 1.150580 75 8 0 -8.010008 0.405175 0.012087 76 8 0 -7.780209 2.516385 0.881059 77 1 0 -8.044170 3.076012 0.130834 78 8 0 -6.812128 3.001714 -1.456542 79 1 0 -6.497474 3.045856 -2.375075 80 8 0 -5.273430 0.903459 -2.923062 81 1 0 -4.400451 0.957885 -2.485344 82 6 0 -7.026006 -1.670248 0.958569 83 8 0 -7.418992 -1.101759 2.099871 84 8 0 -6.462291 -2.746738 0.884708 85 1 0 0.792894 1.892311 1.369044 86 6 0 -7.140461 -1.845744 3.303095 87 1 0 -7.570934 -2.847398 3.238671 88 1 0 -6.061063 -1.925179 3.458823 89 1 0 -7.601215 -1.273332 4.107300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1315224 0.0225382 0.0217980 Leave Link 202 at Thu Mar 27 13:06:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7783.8748472697 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:06:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 722 726 742 742 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:06:57 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:06:58 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000752 0.017716 -0.001304 Rot= 1.000000 -0.000387 0.000069 -0.000437 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85941061796 Leave Link 401 at Thu Mar 27 13:07:03 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.92396870925 DIIS: error= 3.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92396870925 IErMin= 1 ErrMin= 3.39D-03 ErrMax= 3.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 2.46D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.354 Goal= None Shift= 0.000 GapD= 1.354 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.20D-04 MaxDP=2.46D-02 OVMax= 2.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.20D-04 CP: 9.99D-01 E= -2856.96621338113 Delta-E= -0.042244671882 Rises=F Damp=F DIIS: error= 5.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96621338113 IErMin= 2 ErrMin= 5.19D-04 ErrMax= 5.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-04 BMatP= 2.46D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.19D-03 Coeff-Com: -0.377D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.375D-01 0.104D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.24D-05 MaxDP=7.33D-03 DE=-4.22D-02 OVMax= 8.21D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.98D-05 CP: 9.99D-01 1.06D+00 E= -2856.96598143733 Delta-E= 0.000231943801 Rises=F Damp=F DIIS: error= 8.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96621338113 IErMin= 2 ErrMin= 5.19D-04 ErrMax= 8.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 6.34D-04 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: -0.449D-01 0.635D+00 0.410D+00 Coeff-En: 0.000D+00 0.581D+00 0.419D+00 Coeff: -0.113D-01 0.594D+00 0.417D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=4.38D-03 DE= 2.32D-04 OVMax= 6.60D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.86D-05 CP: 9.99D-01 1.08D+00 4.40D-01 E= -2856.96689526022 Delta-E= -0.000913822883 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96689526022 IErMin= 4 ErrMin= 2.56D-04 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-05 BMatP= 6.34D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.195D-01 0.227D+00 0.236D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.195D-01 0.226D+00 0.236D+00 0.558D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.29D-03 DE=-9.14D-04 OVMax= 2.17D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.33D-06 CP: 9.99D-01 1.08D+00 5.07D-01 6.64D-01 E= -2856.96693920355 Delta-E= -0.000043943333 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96693920355 IErMin= 5 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 6.78D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.646D-02 0.605D-01 0.984D-01 0.371D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.141D+00 0.859D+00 Coeff: -0.645D-02 0.605D-01 0.983D-01 0.371D+00 0.477D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=5.22D-04 DE=-4.39D-05 OVMax= 5.71D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96697274098 Delta-E= -0.000033537432 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96697274098 IErMin= 1 ErrMin= 7.16D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-06 BMatP= 7.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=5.22D-04 DE=-3.35D-05 OVMax= 3.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 E= -2856.96697807579 Delta-E= -0.000005334810 Rises=F Damp=F DIIS: error= 5.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96697807579 IErMin= 2 ErrMin= 5.22D-05 ErrMax= 5.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 7.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D+00 0.751D+00 Coeff: 0.249D+00 0.751D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=4.90D-04 DE=-5.33D-06 OVMax= 4.98D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.05D-06 CP: 1.00D+00 9.98D-01 E= -2856.96697683786 Delta-E= 0.000001237931 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96697807579 IErMin= 2 ErrMin= 5.22D-05 ErrMax= 7.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02 0.579D+00 0.420D+00 Coeff: 0.188D-02 0.579D+00 0.420D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=3.12D-04 DE= 1.24D-06 OVMax= 3.17D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.12D-07 CP: 1.00D+00 1.01D+00 4.29D-01 E= -2856.96697946449 Delta-E= -0.000002626630 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96697946449 IErMin= 4 ErrMin= 6.60D-06 ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02 0.322D+00 0.247D+00 0.436D+00 Coeff: -0.499D-02 0.322D+00 0.247D+00 0.436D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=2.32D-05 DE=-2.63D-06 OVMax= 2.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.01D+00 4.37D-01 5.51D-01 E= -2856.96697950643 Delta-E= -0.000000041944 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96697950643 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 5.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.134D+00 0.105D+00 0.236D+00 0.528D+00 Coeff: -0.275D-02 0.134D+00 0.105D+00 0.236D+00 0.528D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.60D-08 MaxDP=6.45D-06 DE=-4.19D-08 OVMax= 6.78D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.85D-08 CP: 1.00D+00 1.01D+00 4.36D-01 5.49D-01 7.08D-01 E= -2856.96697950814 Delta-E= -0.000000001704 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96697950814 IErMin= 6 ErrMin= 4.18D-07 ErrMax= 4.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-03 0.333D-01 0.265D-01 0.702D-01 0.232D+00 0.638D+00 Coeff: -0.816D-03 0.333D-01 0.265D-01 0.702D-01 0.232D+00 0.638D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.81D-06 DE=-1.70D-09 OVMax= 2.99D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.01D+00 4.37D-01 5.54D-01 7.39D-01 CP: 8.69D-01 E= -2856.96697950795 Delta-E= 0.000000000184 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96697950814 IErMin= 7 ErrMin= 3.15D-07 ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-04 0.147D-03 0.403D-03 0.779D-02 0.673D-01 0.430D+00 Coeff-Com: 0.494D+00 Coeff: -0.930D-04 0.147D-03 0.403D-03 0.779D-02 0.673D-01 0.430D+00 Coeff: 0.494D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.20D-09 MaxDP=1.45D-06 DE= 1.84D-10 OVMax= 1.68D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.37D-09 CP: 1.00D+00 1.01D+00 4.37D-01 5.57D-01 7.47D-01 CP: 8.99D-01 5.60D-01 E= -2856.96697950796 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96697950814 IErMin= 8 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-12 BMatP= 5.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-04-0.380D-02-0.284D-02-0.322D-02 0.160D-01 0.199D+00 Coeff-Com: 0.313D+00 0.482D+00 Coeff: 0.349D-04-0.380D-02-0.284D-02-0.322D-02 0.160D-01 0.199D+00 Coeff: 0.313D+00 0.482D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.84D-09 MaxDP=4.00D-07 DE=-3.64D-12 OVMax= 4.41D-07 SCF Done: E(RB3LYP) = -2856.96697951 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832482268463D+03 PE=-2.225923868651D+04 EE= 8.785914591264D+03 Leave Link 502 at Thu Mar 27 13:10:23 2014, MaxMem= 1048576000 cpu: 1590.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:10:23 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:10:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:11:18 2014, MaxMem= 1048576000 cpu: 440.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.53891808D+00-1.09867630D+00-3.03083449D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899736 0.000622130 -0.000548401 2 6 -0.000234276 0.001084357 -0.001557899 3 6 0.000146070 0.000342166 0.000733965 4 6 0.001113214 0.001353105 0.000143364 5 6 0.000128929 -0.000817057 0.000314006 6 1 -0.000011512 -0.000248350 -0.000033475 7 1 -0.000187918 -0.000193929 -0.000022789 8 1 0.000065355 0.000196084 0.000141081 9 1 0.000161095 -0.000466819 0.000032423 10 8 -0.000274892 -0.001211613 0.000305922 11 8 -0.000289896 0.000423672 0.000385373 12 8 0.000338199 0.000062473 -0.000787297 13 1 -0.001081532 -0.000440870 0.000972284 14 8 -0.000648675 -0.000823136 -0.000260806 15 1 -0.000108141 0.000069917 0.000056115 16 6 -0.001902265 0.001432465 -0.000651992 17 8 0.000412892 -0.001262140 -0.000833573 18 8 0.000674179 -0.000383289 0.000733633 19 6 -0.000188549 0.000039041 0.001083373 20 1 0.000071712 0.000116540 -0.000126317 21 1 0.000154400 0.000188135 -0.000015087 22 1 0.000137799 0.000037675 -0.000198622 23 6 -0.000070872 0.000922926 -0.001798581 24 6 0.002196183 -0.000669745 0.000410952 25 6 -0.002757763 -0.000715665 0.000408738 26 6 0.001411009 -0.000424730 0.001364112 27 6 0.000732694 -0.001780965 -0.000418877 28 1 0.000196622 0.000403888 0.000316325 29 1 0.000207451 0.000136320 0.000281294 30 1 -0.000421439 -0.000127319 -0.000426671 31 1 -0.000067479 0.000144447 0.000191851 32 1 -0.000237463 -0.000159368 -0.000083143 33 8 -0.001287117 -0.001495175 0.001267668 34 8 -0.000506455 0.000832975 -0.000933703 35 8 -0.001562678 0.000959649 -0.000820156 36 1 0.001498128 0.000744750 -0.000136188 37 8 0.000400468 -0.000249999 -0.000994883 38 1 0.000277680 0.001469883 0.000643428 39 6 -0.002815175 0.001045242 -0.000885480 40 8 0.001635107 -0.000037929 0.000149888 41 8 0.001191824 0.000431242 0.000833565 42 6 0.001988848 -0.001046629 -0.000423796 43 6 -0.000848083 -0.000549922 0.000687012 44 6 0.000144047 0.000045195 0.000094225 45 6 0.000603519 -0.000485308 -0.000891772 46 6 -0.001201408 0.000275675 0.001720824 47 1 -0.000398418 0.000036422 -0.000010843 48 1 -0.000118962 0.000116262 0.000000962 49 1 -0.000204823 -0.000159057 0.000121877 50 1 0.000480777 -0.000124713 -0.000111971 51 1 0.000109908 -0.000120260 -0.000091384 52 8 -0.000119069 0.000684348 0.000016266 53 8 -0.000370041 -0.000960124 -0.000386999 54 8 -0.000064462 -0.000163180 0.000315604 55 1 0.000746815 0.000103952 -0.000535687 56 8 -0.000042648 0.000269536 0.000843541 57 1 -0.000121198 -0.000118213 -0.000049453 58 6 -0.000496064 0.000141415 0.000112405 59 8 0.000324822 -0.000094617 0.000264953 60 8 0.000734321 0.000210344 -0.000173462 61 6 -0.000148857 0.000153078 -0.000108165 62 1 0.000012305 -0.000114213 -0.000010680 63 1 0.000004977 -0.000097439 0.000004572 64 1 -0.000041322 -0.000083266 -0.000006636 65 6 0.000316782 0.000348727 0.000203299 66 6 0.000543723 0.002294821 0.003184462 67 6 0.001901698 -0.002921958 0.001396512 68 6 0.000658911 0.000787155 -0.001256976 69 6 -0.000453906 0.000158753 0.000726391 70 1 -0.000125428 -0.000143868 -0.000233473 71 1 -0.001105312 0.000146625 -0.000528340 72 1 -0.000021077 -0.000398687 -0.000177807 73 1 -0.000030531 0.000064840 -0.000027628 74 1 -0.000177577 -0.000516611 0.000021452 75 8 -0.000443333 -0.001641297 -0.000325034 76 8 0.000739683 -0.001792819 0.000921005 77 1 -0.000133704 0.000666109 -0.002295558 78 8 -0.001070958 0.002515368 -0.002358022 79 1 0.000050547 0.000621713 0.000484207 80 8 -0.001458035 0.000668517 0.000509848 81 1 0.000311099 -0.000328720 -0.000121734 82 6 0.000611052 0.000030000 -0.001178424 83 8 -0.000423736 0.000054606 0.000681027 84 8 0.000140914 0.000640526 0.000182052 85 1 -0.000137517 -0.000765891 -0.000169725 86 6 -0.000121555 0.000206864 -0.000333146 87 1 0.000041433 -0.000040990 0.000040724 88 1 0.000001139 -0.000096385 0.000028449 89 1 0.000014056 -0.000027665 0.000009621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184462 RMS 0.000807732 Leave Link 716 at Thu Mar 27 13:11:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003748217 RMS 0.000539281 Search for a local minimum. Step number 40 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53928D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 DE= -6.45D-04 DEPred=-5.10D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-01 DXNew= 2.5818D+00 1.8143D+00 Trust test= 1.26D+00 RLast= 6.05D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 ITU= 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00061 0.00217 0.00254 0.00367 0.00459 Eigenvalues --- 0.00508 0.00540 0.00565 0.00666 0.00731 Eigenvalues --- 0.00828 0.00880 0.00944 0.01045 0.01078 Eigenvalues --- 0.01191 0.01253 0.01278 0.01286 0.01372 Eigenvalues --- 0.01437 0.01481 0.01498 0.01514 0.01544 Eigenvalues --- 0.01557 0.01577 0.01636 0.01728 0.01889 Eigenvalues --- 0.01904 0.02008 0.02189 0.02214 0.02230 Eigenvalues --- 0.02340 0.02602 0.02980 0.03038 0.03101 Eigenvalues --- 0.03203 0.03445 0.03581 0.03753 0.03794 Eigenvalues --- 0.03859 0.04061 0.04224 0.04351 0.04365 Eigenvalues --- 0.04497 0.04603 0.04657 0.04791 0.04811 Eigenvalues --- 0.04916 0.04947 0.05010 0.05071 0.05130 Eigenvalues --- 0.05153 0.05206 0.05244 0.05295 0.05365 Eigenvalues --- 0.05396 0.05474 0.05637 0.05766 0.05852 Eigenvalues --- 0.05934 0.06019 0.06133 0.06378 0.06460 Eigenvalues --- 0.06543 0.06667 0.06691 0.06793 0.06870 Eigenvalues --- 0.07066 0.07096 0.07265 0.07398 0.07482 Eigenvalues --- 0.07557 0.07586 0.07710 0.07806 0.07948 Eigenvalues --- 0.08191 0.08741 0.09000 0.09258 0.09387 Eigenvalues --- 0.09713 0.10074 0.10097 0.10235 0.10267 Eigenvalues --- 0.10328 0.10701 0.10704 0.10713 0.11298 Eigenvalues --- 0.11709 0.11824 0.12955 0.13029 0.13234 Eigenvalues --- 0.14779 0.15612 0.15667 0.15876 0.15908 Eigenvalues --- 0.15942 0.15967 0.15992 0.15999 0.16001 Eigenvalues --- 0.16002 0.16008 0.16017 0.16027 0.16042 Eigenvalues --- 0.16071 0.16090 0.16164 0.16183 0.16345 Eigenvalues --- 0.16384 0.16840 0.17211 0.17600 0.17864 Eigenvalues --- 0.17900 0.18007 0.18638 0.18853 0.18930 Eigenvalues --- 0.19341 0.19625 0.19994 0.20438 0.20653 Eigenvalues --- 0.20755 0.21387 0.21959 0.22702 0.23050 Eigenvalues --- 0.23466 0.23668 0.24234 0.24698 0.24954 Eigenvalues --- 0.25003 0.25013 0.25057 0.25087 0.25253 Eigenvalues --- 0.25331 0.25850 0.26125 0.26396 0.26617 Eigenvalues --- 0.26794 0.27214 0.27447 0.27481 0.27569 Eigenvalues --- 0.27857 0.27890 0.28025 0.28464 0.28544 Eigenvalues --- 0.28978 0.29678 0.30302 0.30360 0.30429 Eigenvalues --- 0.30492 0.30517 0.30574 0.30670 0.30743 Eigenvalues --- 0.30794 0.30810 0.30914 0.30956 0.30977 Eigenvalues --- 0.31045 0.31056 0.31073 0.31101 0.31240 Eigenvalues --- 0.31532 0.31659 0.31721 0.31777 0.31801 Eigenvalues --- 0.31831 0.31884 0.31936 0.31947 0.31958 Eigenvalues --- 0.31988 0.32360 0.32976 0.33315 0.33512 Eigenvalues --- 0.34051 0.34631 0.37546 0.38240 0.38766 Eigenvalues --- 0.39376 0.40217 0.40428 0.40682 0.40702 Eigenvalues --- 0.40939 0.41283 0.41560 0.41648 0.41794 Eigenvalues --- 0.41979 0.42686 0.43095 0.43423 0.43591 Eigenvalues --- 0.43806 0.43883 0.44250 0.44471 0.44782 Eigenvalues --- 0.45128 0.46062 0.47309 0.47751 0.51787 Eigenvalues --- 0.52413 0.52470 0.53344 0.53372 0.53514 Eigenvalues --- 0.53684 0.53766 0.53836 0.53898 0.54088 Eigenvalues --- 0.54176 0.54261 0.55161 0.55994 0.60139 Eigenvalues --- 0.63458 0.69292 0.88212 0.89198 0.90339 Eigenvalues --- 0.90679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.66825482D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.68D-04 SmlDif= 1.00D-05 RMS Error= 0.2243379228D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.46768 -0.21243 -0.38930 -0.94400 1.07805 Iteration 1 RMS(Cart)= 0.30169164 RMS(Int)= 0.01816611 Iteration 2 RMS(Cart)= 0.04777067 RMS(Int)= 0.00086435 Iteration 3 RMS(Cart)= 0.00120821 RMS(Int)= 0.00038907 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00038907 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038907 ITry= 1 IFail=0 DXMaxC= 1.95D+00 DCOld= 1.00D+10 DXMaxT= 1.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53880 -0.00017 0.00033 0.00240 0.00280 2.54160 R2 2.60414 0.00056 0.00080 0.00244 0.00337 2.60751 R3 2.84869 -0.00030 0.00036 0.00006 0.00042 2.84912 R4 2.89337 -0.00040 0.00073 -0.00406 -0.00345 2.88992 R5 2.06437 0.00019 -0.00006 0.00231 0.00225 2.06662 R6 2.71477 0.00043 0.00160 0.00542 0.00712 2.72188 R7 2.65755 -0.00045 -0.00251 -0.00921 -0.01172 2.64582 R8 2.91275 0.00006 -0.00023 -0.00133 -0.00165 2.91110 R9 2.07663 0.00005 -0.00059 0.00143 0.00084 2.07747 R10 2.65602 0.00022 0.00016 -0.00037 -0.00021 2.65581 R11 2.85196 0.00031 0.00075 0.00379 0.00448 2.85644 R12 2.07261 0.00006 -0.00023 -0.00127 -0.00150 2.07111 R13 2.68983 -0.00109 -0.00128 -0.00165 -0.00293 2.68690 R14 2.04962 -0.00003 -0.00015 0.00024 0.00010 2.04972 R15 2.70603 -0.00043 -0.00014 -0.00750 -0.00763 2.69840 R16 1.83562 0.00077 -0.00003 0.00259 0.00256 1.83818 R17 1.83590 -0.00010 -0.00007 -0.00003 -0.00010 1.83580 R18 2.54673 0.00092 0.00098 0.00116 0.00214 2.54887 R19 2.28798 -0.00073 -0.00055 -0.00007 -0.00062 2.28736 R20 2.71255 0.00065 0.00149 0.00232 0.00382 2.71637 R21 2.06305 -0.00005 -0.00033 -0.00028 -0.00061 2.06244 R22 2.06547 0.00020 -0.00009 0.00038 0.00029 2.06577 R23 2.06300 -0.00022 -0.00053 -0.00030 -0.00083 2.06217 R24 2.89864 0.00038 0.00024 0.00719 0.00699 2.90563 R25 2.07506 -0.00035 -0.00003 0.00124 0.00122 2.07628 R26 2.71008 -0.00174 -0.00145 -0.00089 -0.00240 2.70767 R27 2.88834 0.00035 -0.00020 0.00413 0.00393 2.89227 R28 2.93246 -0.00145 -0.00318 -0.00460 -0.00737 2.92509 R29 2.06137 -0.00009 -0.00040 -0.00005 -0.00046 2.06092 R30 2.65779 -0.00082 -0.00188 -0.00377 -0.00534 2.65244 R31 2.71307 -0.00025 0.00090 0.00504 0.00594 2.71901 R32 2.89070 0.00169 0.00647 0.00201 0.00862 2.89932 R33 2.07596 -0.00031 -0.00093 -0.00028 -0.00121 2.07475 R34 2.68273 -0.00178 -0.00202 -0.00225 -0.00427 2.67845 R35 2.96436 -0.00049 -0.00144 -0.00961 -0.01138 2.95298 R36 2.07647 -0.00008 -0.00085 -0.00087 -0.00172 2.07475 R37 2.66689 0.00130 0.00134 0.00033 0.00167 2.66856 R38 2.06650 -0.00001 -0.00033 0.00178 0.00146 2.06796 R39 2.70099 0.00050 0.00256 0.00271 0.00527 2.70626 R40 1.85632 -0.00144 -0.00149 -0.00079 -0.00229 1.85404 R41 1.83399 0.00086 0.00087 0.00109 0.00196 1.83595 R42 2.52480 -0.00161 -0.00124 -0.00522 -0.00645 2.51835 R43 2.28900 0.00133 0.00029 0.00320 0.00350 2.29249 R44 1.85820 0.00020 0.00053 0.00167 0.00220 1.86040 R45 2.90293 -0.00151 -0.00076 -0.00278 -0.00353 2.89940 R46 2.07447 0.00019 -0.00004 0.00037 0.00033 2.07480 R47 2.69660 0.00037 0.00008 0.00057 0.00064 2.69724 R48 2.87253 0.00022 0.00013 0.00085 0.00098 2.87351 R49 2.93791 0.00066 -0.00023 -0.00199 -0.00224 2.93567 R50 2.06549 0.00010 -0.00010 0.00099 0.00089 2.06639 R51 2.68992 0.00069 0.00055 -0.00096 -0.00043 2.68949 R52 2.65854 0.00021 -0.00064 -0.00068 -0.00132 2.65722 R53 2.90570 0.00006 -0.00039 -0.00146 -0.00184 2.90385 R54 2.07560 -0.00008 -0.00032 -0.00011 -0.00043 2.07517 R55 2.67589 -0.00036 -0.00035 0.00044 0.00008 2.67597 R56 2.97524 0.00009 0.00020 0.00246 0.00269 2.97793 R57 2.06532 0.00010 -0.00013 0.00033 0.00019 2.06551 R58 2.70262 -0.00080 -0.00007 -0.00046 -0.00052 2.70210 R59 2.05626 0.00013 -0.00061 -0.00048 -0.00109 2.05517 R60 2.70593 0.00054 -0.00080 -0.00088 -0.00168 2.70425 R61 1.84301 -0.00080 -0.00094 -0.00148 -0.00242 1.84059 R62 1.84667 -0.00009 0.00054 0.00144 0.00198 1.84865 R63 2.52326 -0.00029 -0.00159 -0.00593 -0.00752 2.51574 R64 2.29685 0.00048 0.00054 0.00191 0.00245 2.29930 R65 2.73170 -0.00017 0.00029 0.00181 0.00211 2.73381 R66 2.05844 -0.00004 -0.00042 -0.00063 -0.00106 2.05738 R67 2.06393 -0.00005 -0.00034 -0.00063 -0.00097 2.06296 R68 2.06380 -0.00004 -0.00028 -0.00001 -0.00029 2.06351 R69 2.95379 -0.00064 -0.00063 0.00354 0.00321 2.95700 R70 2.07059 0.00027 -0.00021 0.00022 0.00001 2.07060 R71 2.66786 -0.00069 -0.00086 0.00084 0.00005 2.66790 R72 2.91409 -0.00082 -0.00165 -0.00148 -0.00313 2.91096 R73 2.92643 0.00079 0.00200 0.00915 0.01068 2.93711 R74 2.07020 0.00008 -0.00020 0.00032 0.00012 2.07032 R75 2.72148 0.00112 0.00213 0.00149 0.00401 2.72549 R76 2.60398 -0.00170 -0.00154 0.00096 -0.00057 2.60340 R77 2.90417 0.00027 -0.00181 -0.00601 -0.00843 2.89574 R78 2.08109 -0.00116 -0.00068 0.00002 -0.00065 2.08044 R79 2.68079 0.00375 0.00187 -0.00283 -0.00096 2.67984 R80 2.89487 0.00123 -0.00004 -0.00163 -0.00133 2.89355 R81 2.07059 0.00009 -0.00006 0.00152 0.00146 2.07205 R82 2.68330 -0.00101 -0.00066 -0.00117 -0.00182 2.68147 R83 2.07118 -0.00003 -0.00021 0.00032 0.00010 2.07129 R84 1.83770 0.00219 0.00137 0.00079 0.00217 1.83986 R85 1.83669 -0.00041 0.00066 0.00552 0.00618 1.84287 R86 1.84831 0.00020 0.00011 0.00150 0.00162 1.84993 R87 2.52134 0.00058 0.00037 0.00232 0.00269 2.52403 R88 2.30055 -0.00052 -0.00067 -0.00203 -0.00270 2.29785 R89 2.72464 -0.00025 -0.00005 -0.00006 -0.00011 2.72453 R90 2.06384 0.00001 -0.00022 -0.00007 -0.00029 2.06356 R91 2.06634 0.00001 -0.00025 0.00006 -0.00019 2.06616 R92 2.05858 -0.00001 -0.00029 0.00005 -0.00024 2.05835 A1 2.16247 0.00002 -0.00050 -0.00113 -0.00162 2.16085 A2 2.10680 0.00037 -0.00063 0.00092 0.00028 2.10707 A3 2.01314 -0.00039 0.00109 -0.00015 0.00092 2.01406 A4 1.95039 -0.00038 0.00128 -0.00509 -0.00374 1.94665 A5 1.94022 0.00054 -0.00006 -0.00248 -0.00281 1.93740 A6 1.87101 -0.00020 0.00039 0.00053 0.00098 1.87199 A7 1.84051 -0.00031 -0.00238 -0.00233 -0.00468 1.83584 A8 1.93650 0.00012 0.00051 0.00960 0.01008 1.94658 A9 1.92633 0.00024 0.00017 -0.00014 0.00019 1.92652 A10 1.90829 -0.00010 -0.00362 -0.01608 -0.01999 1.88830 A11 1.86683 0.00018 0.00154 0.00390 0.00533 1.87217 A12 1.95347 -0.00063 0.00006 -0.00114 -0.00077 1.95270 A13 1.88240 -0.00017 -0.00008 -0.00424 -0.00427 1.87813 A14 1.99365 0.00073 0.00253 0.01260 0.01513 2.00878 A15 1.85279 -0.00002 -0.00033 0.00520 0.00480 1.85759 A16 1.91184 -0.00018 -0.00143 -0.00841 -0.01007 1.90177 A17 1.89604 0.00006 -0.00108 0.00234 0.00131 1.89735 A18 1.96369 0.00004 0.00122 0.00243 0.00365 1.96734 A19 1.92197 -0.00010 -0.00161 -0.00094 -0.00262 1.91935 A20 1.94771 0.00014 0.00085 -0.00048 0.00059 1.94830 A21 1.82009 0.00004 0.00207 0.00584 0.00786 1.82795 A22 2.14422 0.00029 0.00023 0.00181 0.00189 2.14611 A23 2.06688 0.00008 -0.00003 0.00003 0.00008 2.06696 A24 2.07198 -0.00037 -0.00018 -0.00180 -0.00190 2.07008 A25 2.00989 -0.00057 -0.00120 -0.01423 -0.01531 1.99458 A26 2.02860 -0.00109 0.00060 0.00671 0.00731 2.03592 A27 1.88471 0.00115 0.00140 0.01722 0.01862 1.90333 A28 1.87906 0.00001 0.00028 0.00122 0.00151 1.88057 A29 2.09516 -0.00037 0.00010 -0.00067 -0.00060 2.09455 A30 2.10316 0.00067 -0.00007 -0.00002 -0.00012 2.10304 A31 2.08458 -0.00029 -0.00011 0.00048 0.00034 2.08492 A32 2.16706 -0.00143 -0.00232 -0.00291 -0.00522 2.16184 A33 1.83470 -0.00017 -0.00077 -0.00153 -0.00230 1.83239 A34 1.95107 -0.00014 -0.00055 -0.00161 -0.00215 1.94892 A35 1.93592 -0.00005 0.00008 0.00102 0.00111 1.93702 A36 1.91065 0.00003 0.00001 0.00023 0.00024 1.91089 A37 1.92014 0.00016 0.00066 0.00095 0.00161 1.92175 A38 1.91012 0.00017 0.00053 0.00088 0.00141 1.91153 A39 1.84829 -0.00016 0.00075 -0.00407 -0.00327 1.84502 A40 1.95541 0.00029 0.00556 0.01528 0.01948 1.97489 A41 2.00403 0.00032 -0.00441 0.00411 0.00051 2.00454 A42 1.91578 0.00004 0.00093 -0.00435 -0.00315 1.91264 A43 1.86570 0.00032 0.00149 0.00288 0.00408 1.86978 A44 1.87184 -0.00078 -0.00433 -0.01438 -0.01804 1.85381 A45 1.89355 -0.00014 -0.00136 -0.00048 -0.00170 1.89185 A46 1.96842 0.00061 0.00244 0.00056 0.00274 1.97116 A47 1.97844 0.00045 0.00067 -0.00135 -0.00069 1.97775 A48 1.85579 0.00007 0.00199 0.00237 0.00434 1.86013 A49 1.80575 0.00018 -0.00124 -0.00138 -0.00267 1.80308 A50 1.94927 -0.00120 -0.00271 0.00035 -0.00214 1.94713 A51 1.88726 -0.00043 0.00089 -0.00998 -0.00915 1.87812 A52 1.87148 0.00023 0.00224 0.00518 0.00758 1.87907 A53 1.99065 -0.00052 -0.00386 -0.00314 -0.00720 1.98345 A54 1.89094 -0.00001 -0.00369 0.00349 -0.00006 1.89088 A55 1.88470 0.00084 0.00061 -0.00394 -0.00355 1.88115 A56 1.93618 -0.00011 0.00366 0.00831 0.01195 1.94814 A57 1.93387 -0.00026 0.00207 -0.01010 -0.00927 1.92460 A58 1.90268 0.00011 -0.00333 0.00016 -0.00286 1.89981 A59 1.83847 0.00011 0.00354 0.00452 0.00851 1.84698 A60 1.88952 0.00020 0.00087 0.00156 0.00286 1.89238 A61 1.95671 -0.00032 -0.00283 -0.00114 -0.00376 1.95295 A62 1.94220 0.00015 -0.00034 0.00487 0.00430 1.94650 A63 1.95176 -0.00098 -0.00589 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1.58122 D136 -0.45621 -0.00011 -0.00263 -0.02184 -0.02447 -0.48069 D137 -2.58397 -0.00015 -0.00086 -0.02268 -0.02355 -2.60752 D138 -0.44322 0.00015 -0.00148 -0.01942 -0.02088 -0.46409 D139 -2.50262 0.00007 -0.00240 -0.02100 -0.02337 -2.52600 D140 1.65281 0.00003 -0.00062 -0.02184 -0.02245 1.63036 D141 -2.56509 -0.00007 -0.00276 -0.02150 -0.02424 -2.58933 D142 1.65869 -0.00015 -0.00367 -0.02308 -0.02674 1.63195 D143 -0.46906 -0.00018 -0.00190 -0.02392 -0.02582 -0.49488 D144 -0.62349 -0.00007 0.00347 0.01807 0.02157 -0.60192 D145 -2.73513 0.00039 0.00383 0.02007 0.02393 -2.71120 D146 1.47125 0.00065 0.00220 0.01834 0.02055 1.49180 D147 -2.42294 0.00037 -0.01515 -0.04563 -0.06082 -2.48376 D148 -0.30241 0.00037 -0.01692 -0.04774 -0.06467 -0.36707 D149 1.71023 0.00051 -0.01578 -0.04525 -0.06099 1.64924 D150 0.82654 0.00023 -0.00074 0.01072 0.00997 0.83651 D151 2.92444 0.00015 -0.00192 0.00568 0.00374 2.92818 D152 -1.33575 0.00005 -0.00213 0.00596 0.00382 -1.33193 D153 2.88902 0.00012 -0.00138 0.01099 0.00961 2.89863 D154 -1.29626 0.00004 -0.00257 0.00595 0.00337 -1.29288 D155 0.72674 -0.00007 -0.00278 0.00624 0.00346 0.73020 D156 -1.32047 0.00001 0.00004 0.01300 0.01304 -1.30743 D157 0.77743 -0.00007 -0.00115 0.00795 0.00681 0.78424 D158 2.80042 -0.00017 -0.00136 0.00824 0.00689 2.80732 D159 1.03936 -0.00021 -0.00733 -0.02838 -0.03568 1.00367 D160 -3.09148 0.00012 -0.00711 -0.03099 -0.03812 -3.12961 D161 -1.05695 -0.00004 -0.00472 -0.02841 -0.03312 -1.09007 D162 -2.21436 0.00035 0.00094 0.00006 0.00101 -2.21335 D163 -0.17220 -0.00027 0.00001 -0.00179 -0.00178 -0.17398 D164 1.91579 0.00012 0.00476 0.00147 0.00623 1.92202 D165 1.99823 0.00047 0.00221 0.00505 0.00726 2.00549 D166 -2.24279 -0.00015 0.00127 0.00320 0.00447 -2.23832 D167 -0.15480 0.00024 0.00603 0.00646 0.01248 -0.14232 D168 -0.05603 0.00036 0.00106 0.00223 0.00329 -0.05274 D169 1.98613 -0.00025 0.00012 0.00038 0.00050 1.98664 D170 -2.20906 0.00013 0.00488 0.00363 0.00851 -2.20055 D171 1.83654 -0.00019 0.00181 0.01389 0.01568 1.85223 D172 -0.35597 0.00011 0.00132 0.01365 0.01499 -0.34098 D173 -2.43167 -0.00015 0.00087 0.01266 0.01352 -2.41814 D174 2.77400 -0.00023 -0.01481 0.02022 0.00581 2.77981 D175 -1.43099 -0.00017 -0.01534 0.00998 -0.00567 -1.43666 D176 0.68590 0.00029 -0.01408 0.01488 0.00069 0.68659 D177 3.10711 0.00021 0.00082 -0.01300 -0.01217 3.09494 D178 0.02310 -0.00015 -0.00419 -0.00767 -0.01187 0.01123 D179 3.13877 -0.00003 0.00320 0.02844 0.03164 -3.11277 D180 -1.05698 0.00002 0.00306 0.02671 0.02977 -1.02720 D181 1.05193 0.00002 0.00308 0.02755 0.03063 1.08256 D182 -2.46317 0.00095 0.01891 0.02496 0.04373 -2.41944 D183 1.70559 -0.00029 0.01650 0.02079 0.03745 1.74305 D184 -0.38628 0.00005 0.01766 0.02843 0.04598 -0.34030 D185 1.80599 0.00102 0.01995 0.03459 0.05442 1.86041 D186 -0.30843 -0.00022 0.01754 0.03042 0.04814 -0.26029 D187 -2.40030 0.00012 0.01871 0.03806 0.05667 -2.34363 D188 -0.46105 0.00110 0.01741 0.02334 0.04068 -0.42037 D189 -2.57548 -0.00014 0.01500 0.01917 0.03441 -2.54106 D190 1.61584 0.00020 0.01617 0.02681 0.04294 1.65878 D191 -0.80432 0.00003 -0.01361 -0.03079 -0.04379 -0.84811 D192 -2.84404 0.00017 -0.01096 -0.02295 -0.03341 -2.87745 D193 1.43131 -0.00022 -0.01188 -0.01345 -0.02500 1.40631 D194 2.29939 0.00043 0.00822 0.00503 0.01282 2.31221 D195 -0.86338 0.00042 0.01551 0.02463 0.03970 -0.82368 D196 -1.95785 0.00017 0.00521 0.00488 0.01010 -1.94775 D197 1.16256 0.00015 0.01250 0.02447 0.03699 1.19954 D198 0.04721 0.00020 0.00630 -0.00452 0.00219 0.04940 D199 -3.11557 0.00019 0.01359 0.01507 0.02907 -3.08649 D200 1.69710 -0.00009 0.03313 0.12207 0.15443 1.85153 D201 -0.39622 -0.00032 0.03382 0.12830 0.16207 -0.23416 D202 -2.48172 -0.00011 0.03377 0.12668 0.15988 -2.32184 D203 -0.37722 0.00001 0.03109 0.11038 0.14088 -0.23634 D204 -2.47054 -0.00021 0.03177 0.11661 0.14852 -2.32203 D205 1.72714 0.00000 0.03172 0.11499 0.14633 1.87347 D206 -2.49697 0.00048 0.03563 0.12235 0.15765 -2.33932 D207 1.69289 0.00026 0.03632 0.12858 0.16529 1.85818 D208 -0.39260 0.00047 0.03627 0.12695 0.16310 -0.22950 D209 1.19012 0.00001 -0.01364 -0.04684 -0.06166 1.12845 D210 -0.90162 -0.00028 -0.01588 -0.06311 -0.07941 -0.98102 D211 -2.93460 -0.00129 -0.01708 -0.05387 -0.07181 -3.00641 D212 0.59654 -0.00056 0.01598 0.10426 0.11937 0.71591 D213 2.71186 -0.00002 0.01768 0.11231 0.12979 2.84166 D214 -1.52723 0.00052 0.01792 0.10686 0.12584 -1.40138 D215 -0.68261 0.00030 -0.02549 -0.10971 -0.13517 -0.81778 D216 1.35416 0.00003 -0.02737 -0.12106 -0.14879 1.20538 D217 -2.92338 -0.00027 -0.02741 -0.12579 -0.15328 -3.07666 D218 1.40611 0.00039 -0.02403 -0.11317 -0.13749 1.26862 D219 -2.84030 0.00012 -0.02590 -0.12453 -0.15110 -2.99141 D220 -0.83466 -0.00018 -0.02595 -0.12925 -0.15560 -0.99026 D221 -2.76869 0.00009 -0.02899 -0.12827 -0.15706 -2.92575 D222 -0.73192 -0.00018 -0.03087 -0.13962 -0.17067 -0.90259 D223 1.27373 -0.00049 -0.03091 -0.14435 -0.17517 1.09856 D224 -2.79852 -0.00039 0.03932 0.26751 0.30822 -2.49031 D225 -0.68581 -0.00022 0.04078 0.26936 0.30873 -0.37708 D226 1.41352 -0.00029 0.03631 0.25826 0.29459 1.70811 D227 -1.04312 0.00031 0.00100 0.03585 0.03628 -1.00684 D228 1.04251 0.00006 0.00109 0.03788 0.03762 1.08013 D229 3.13401 -0.00005 0.00005 0.03149 0.03087 -3.11831 D230 -3.07538 0.00020 0.00018 0.03681 0.03714 -3.03825 D231 -0.98975 -0.00004 0.00028 0.03884 0.03847 -0.95128 D232 1.10175 -0.00016 -0.00077 0.03245 0.03172 1.13347 D233 1.17075 0.00039 -0.00073 0.03909 0.03829 1.20904 D234 -3.02680 0.00014 -0.00063 0.04111 0.03962 -2.98718 D235 -0.93530 0.00003 -0.00168 0.03473 0.03287 -0.90243 D236 1.03228 0.00029 0.00983 0.00624 0.01545 1.04774 D237 -1.18296 0.00005 0.00989 0.00586 0.01652 -1.16644 D238 3.04878 0.00031 0.01074 0.01023 0.02082 3.06960 D239 3.11823 -0.00009 0.00098 0.00082 0.00180 3.12004 D240 -0.00180 -0.00008 -0.00644 -0.01912 -0.02556 -0.02736 D241 -0.96926 -0.00001 -0.00064 0.01087 0.01024 -0.95903 D242 1.14090 -0.00005 -0.00099 0.00987 0.00888 1.14978 D243 -3.06123 -0.00002 -0.00057 0.01023 0.00967 -3.05156 Item Value Threshold Converged? Maximum Force 0.003748 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 1.945817 0.001800 NO RMS Displacement 0.322087 0.001200 NO Predicted change in Energy=-1.250803D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:11:19 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.214898 -0.283123 -0.477343 2 6 0 5.769559 -0.347385 1.398817 3 6 0 6.551956 0.828936 1.984319 4 6 0 6.853266 1.820908 0.844889 5 6 0 7.341740 1.050736 -0.360537 6 1 0 7.512781 0.434675 2.344794 7 1 0 5.932525 2.360867 0.596174 8 1 0 7.823192 1.596069 -1.165094 9 1 0 5.504539 -1.076602 2.169518 10 8 0 6.568639 -1.076838 0.448026 11 8 0 4.631249 0.179401 0.776682 12 8 0 5.905332 1.383605 3.102063 13 1 0 4.944462 1.270324 3.001654 14 8 0 7.774354 2.834045 1.228031 15 1 0 8.614006 2.400837 1.453983 16 6 0 7.728476 -1.001709 -1.699225 17 8 0 8.099895 -2.295599 -1.614552 18 8 0 7.772954 -0.438479 -2.769698 19 6 0 8.433045 -2.954225 -0.381080 20 1 0 9.104796 -3.765559 -0.666797 21 1 0 8.947460 -2.281060 0.309729 22 1 0 7.540513 -3.357894 0.099832 23 6 0 2.199406 -0.002204 0.966822 24 6 0 1.246724 -0.213717 -1.258400 25 6 0 2.035501 -1.545540 -1.265094 26 6 0 3.479833 -1.231614 -0.853646 27 6 0 3.521529 -0.704904 0.616971 28 1 0 1.545708 -0.784799 1.375979 29 1 0 2.044196 -1.922368 -2.296274 30 1 0 4.072864 -2.153936 -0.908854 31 1 0 3.639968 -1.554096 1.296950 32 1 0 1.509524 0.346428 -2.156487 33 8 0 1.568246 0.607026 -0.166094 34 8 0 -0.175290 -0.393367 -1.384342 35 8 0 1.527892 -2.511366 -0.360401 36 1 0 0.714349 -2.890925 -0.756213 37 8 0 3.940372 -0.263668 -1.772950 38 1 0 4.817807 0.035418 -1.482170 39 6 0 2.314279 1.091368 2.031436 40 8 0 1.384761 2.045429 1.989847 41 8 0 3.185204 1.074131 2.875764 42 6 0 -2.175651 0.355331 -0.330797 43 6 0 -3.793500 -1.230470 -1.023340 44 6 0 -3.044693 -2.181578 -0.049679 45 6 0 -1.518514 -2.090131 -0.203687 46 6 0 -0.985697 -0.607213 -0.223140 47 1 0 -2.725151 0.339359 0.619604 48 1 0 -3.341352 -3.209568 -0.296918 49 1 0 -1.089414 -2.613804 0.654412 50 1 0 -0.430578 -0.383508 0.684913 51 1 0 -4.018606 -1.733337 -1.967882 52 8 0 -3.015242 -0.097522 -1.392514 53 8 0 -4.977504 -0.824805 -0.382402 54 8 0 -3.338094 -1.884542 1.303433 55 1 0 -4.305413 -1.956246 1.391893 56 8 0 -1.106217 -2.790262 -1.380298 57 1 0 -0.877386 -2.092277 -2.026401 58 6 0 -1.725799 1.791075 -0.550977 59 8 0 -2.409729 2.419067 -1.504995 60 8 0 -0.865363 2.312412 0.133351 61 6 0 -2.066138 3.808095 -1.718062 62 1 0 -2.740424 4.150570 -2.501235 63 1 0 -2.216325 4.377316 -0.798729 64 1 0 -1.024090 3.890855 -2.033776 65 6 0 -7.415163 -0.759124 -0.271123 66 6 0 -7.128910 1.565087 0.255078 67 6 0 -6.135014 1.816460 -0.913116 68 6 0 -6.196867 0.659356 -1.915816 69 6 0 -6.150770 -0.688242 -1.190264 70 1 0 -8.162071 -1.368499 -0.792066 71 1 0 -5.113822 1.884104 -0.507389 72 1 0 -7.171357 0.712120 -2.415677 73 1 0 -6.171776 -1.505461 -1.920400 74 1 0 -6.589442 1.277177 1.164117 75 8 0 -8.033032 0.498511 -0.098635 76 8 0 -7.877531 2.680434 0.560885 77 1 0 -8.126018 3.086899 -0.288211 78 8 0 -6.462671 3.033347 -1.563392 79 1 0 -6.299541 2.875552 -2.511821 80 8 0 -5.235086 0.830035 -2.945057 81 1 0 -4.349283 0.855404 -2.529084 82 6 0 -7.125023 -1.516888 1.038260 83 8 0 -7.569729 -0.866625 2.116859 84 8 0 -6.547323 -2.586434 1.068568 85 1 0 0.798956 1.966860 1.202532 86 6 0 -7.358925 -1.528260 3.380373 87 1 0 -7.786759 -2.532710 3.358661 88 1 0 -6.290059 -1.596371 3.600216 89 1 0 -7.861694 -0.904732 4.118518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325005 0.0223129 0.0218214 Leave Link 202 at Thu Mar 27 13:11:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7786.4241008368 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:11:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 718 719 732 733 742 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:11:21 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:11:22 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.008376 0.040032 -0.004768 Rot= 0.999997 -0.001910 0.000401 -0.001431 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85647096830 Leave Link 401 at Thu Mar 27 13:11:27 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.55855077034 DIIS: error= 9.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.55855077034 IErMin= 1 ErrMin= 9.78D-03 ErrMax= 9.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-01 BMatP= 2.35D-01 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.360 Goal= None Shift= 0.000 GapD= 1.360 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.48D-04 MaxDP=4.89D-02 OVMax= 7.49D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.46D-04 CP: 9.95D-01 E= -2856.95604533852 Delta-E= -0.397494568180 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95604533852 IErMin= 2 ErrMin= 2.06D-03 ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-03 BMatP= 2.35D-01 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02 Coeff-Com: -0.136D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.133D-01 0.101D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=2.50D-02 DE=-3.97D-01 OVMax= 2.13D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.28D-04 CP: 9.94D-01 1.04D+00 E= -2856.95075905136 Delta-E= 0.005286287167 Rises=F Damp=F DIIS: error= 3.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95604533852 IErMin= 2 ErrMin= 2.06D-03 ErrMax= 3.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-02 BMatP= 8.77D-03 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.450D-01 0.631D+00 0.414D+00 Coeff-En: 0.000D+00 0.623D+00 0.377D+00 Coeff: -0.655D-02 0.624D+00 0.382D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=1.67D-02 DE= 5.29D-03 OVMax= 1.45D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.89D-05 CP: 9.94D-01 1.07D+00 4.56D-01 E= -2856.96438817324 Delta-E= -0.013629121879 Rises=F Damp=F DIIS: error= 3.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96438817324 IErMin= 4 ErrMin= 3.92D-04 ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 8.77D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 Coeff-Com: -0.176D-01 0.200D+00 0.150D+00 0.667D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.175D-01 0.199D+00 0.150D+00 0.669D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=3.05D-03 DE=-1.36D-02 OVMax= 3.23D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.08D-05 CP: 9.94D-01 1.07D+00 4.70D-01 7.87D-01 E= -2856.96445240431 Delta-E= -0.000064231079 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96445240431 IErMin= 4 ErrMin= 3.92D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: -0.576D-02 0.514D-01 0.465D-01 0.449D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.371D+00 0.629D+00 Coeff: -0.573D-02 0.512D-01 0.463D-01 0.449D+00 0.459D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.89D-03 DE=-6.42D-05 OVMax= 2.03D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 7.23D-06 CP: 9.94D-01 1.08D+00 4.69D-01 8.58D-01 5.95D-01 E= -2856.96453018862 Delta-E= -0.000077784307 Rises=F Damp=F DIIS: error= 9.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96453018862 IErMin= 6 ErrMin= 9.79D-05 ErrMax= 9.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-06 BMatP= 1.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.524D-02 0.825D-02 0.170D+00 0.260D+00 0.558D+00 Coeff: -0.118D-02 0.524D-02 0.825D-02 0.170D+00 0.260D+00 0.558D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=4.52D-04 DE=-7.78D-05 OVMax= 4.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96424514809 Delta-E= 0.000285040527 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96424514809 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 8.04D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=4.52D-04 DE= 2.85D-04 OVMax= 3.45D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -2856.96425040756 Delta-E= -0.000005259464 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96425040756 IErMin= 2 ErrMin= 4.78D-05 ErrMax= 4.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 8.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00 0.708D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=4.30D-04 DE=-5.26D-06 OVMax= 4.70D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 1.00D+00 9.94D-01 E= -2856.96424995207 Delta-E= 0.000000455484 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96425040756 IErMin= 2 ErrMin= 4.78D-05 ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-02 0.527D+00 0.469D+00 Coeff: 0.435D-02 0.527D+00 0.469D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.89D-04 DE= 4.55D-07 OVMax= 3.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.52D-07 CP: 1.00D+00 1.01D+00 5.00D-01 E= -2856.96425228863 Delta-E= -0.000002336556 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96425228863 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.321D+00 0.304D+00 0.380D+00 Coeff: -0.549D-02 0.321D+00 0.304D+00 0.380D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=4.80D-05 DE=-2.34D-06 OVMax= 5.20D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.01D+00 4.99D-01 4.60D-01 E= -2856.96425238248 Delta-E= -0.000000093851 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96425238248 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.143D+00 0.137D+00 0.194D+00 0.529D+00 Coeff: -0.300D-02 0.143D+00 0.137D+00 0.194D+00 0.529D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=6.01D-06 DE=-9.39D-08 OVMax= 6.63D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.74D-08 CP: 1.00D+00 1.01D+00 4.98D-01 4.64D-01 8.30D-01 E= -2856.96425238391 Delta-E= -0.000000001430 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96425238391 IErMin= 6 ErrMin= 3.82D-07 ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-03 0.249D-01 0.243D-01 0.412D-01 0.256D+00 0.654D+00 Coeff: -0.695D-03 0.249D-01 0.243D-01 0.412D-01 0.256D+00 0.654D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.61D-06 DE=-1.43D-09 OVMax= 3.81D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.01D+00 4.99D-01 4.66D-01 8.66D-01 CP: 8.26D-01 E= -2856.96425238394 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96425238394 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-04-0.471D-04 0.218D-03 0.412D-02 0.887D-01 0.363D+00 Coeff-Com: 0.544D+00 Coeff: -0.957D-04-0.471D-04 0.218D-03 0.412D-02 0.887D-01 0.363D+00 Coeff: 0.544D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.82D-09 MaxDP=1.21D-06 DE=-2.73D-11 OVMax= 2.61D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.76D-09 CP: 1.00D+00 1.01D+00 4.99D-01 4.68D-01 8.77D-01 CP: 8.73D-01 6.35D-01 E= -2856.96425238423 Delta-E= -0.000000000293 Rises=F Damp=F DIIS: error= 6.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96425238423 IErMin= 8 ErrMin= 6.30D-08 ErrMax= 6.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-12 BMatP= 3.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-04-0.374D-02-0.349D-02-0.343D-02 0.194D-01 0.138D+00 Coeff-Com: 0.346D+00 0.507D+00 Coeff: 0.379D-04-0.374D-02-0.349D-02-0.343D-02 0.194D-01 0.138D+00 Coeff: 0.346D+00 0.507D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=4.01D-07 DE=-2.93D-10 OVMax= 8.34D-07 SCF Done: E(RB3LYP) = -2856.96425238 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0086 KE= 2.832512252114D+03 PE=-2.226431160396D+04 EE= 8.788410998623D+03 Leave Link 502 at Thu Mar 27 13:14:57 2014, MaxMem= 1048576000 cpu: 1670.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:14:57 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:14:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:15:53 2014, MaxMem= 1048576000 cpu: 440.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.99521867D+00-1.88506806D+00-3.51085896D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002093904 0.002504126 -0.000894884 2 6 0.004338801 0.002153625 -0.001905729 3 6 -0.000998135 0.001142227 0.004772425 4 6 0.001383129 0.001057621 0.000527379 5 6 -0.000105981 -0.001924018 0.000212052 6 1 0.001082213 -0.001104944 -0.000894877 7 1 0.000157249 0.000300804 0.000339120 8 1 -0.000009798 0.000033051 0.000059442 9 1 0.000066504 -0.000898598 -0.000256258 10 8 -0.001627983 -0.001738983 0.000464111 11 8 -0.002044387 -0.004199954 -0.002009633 12 8 0.007437597 -0.001589013 -0.002307029 13 1 -0.003829388 0.003863537 -0.001019014 14 8 -0.000053010 -0.000134137 -0.000866583 15 1 -0.000307257 -0.000161753 0.000304259 16 6 -0.003692321 0.000723804 0.000952450 17 8 0.000938194 -0.001065584 -0.000124893 18 8 0.001429182 -0.000334871 -0.000178393 19 6 -0.000216791 0.000820055 -0.000218165 20 1 0.000177297 -0.000058522 0.000101434 21 1 0.000038793 0.000232313 0.000130729 22 1 -0.000156328 0.000089437 -0.000142434 23 6 -0.001899117 -0.000725561 0.000211928 24 6 0.000082943 -0.001134808 -0.001073956 25 6 0.000871752 0.002526685 0.001482769 26 6 -0.000448164 -0.000748758 0.000724722 27 6 0.001370744 0.000343136 -0.002456385 28 1 0.000012436 0.000657573 0.000285055 29 1 -0.000823787 -0.000454236 0.000090784 30 1 0.000642999 -0.000163980 -0.000266619 31 1 -0.000541944 -0.000072353 0.000278405 32 1 -0.000204701 0.000596711 0.000277794 33 8 -0.000226601 -0.000462338 0.001461555 34 8 -0.000263510 -0.000744434 -0.000060220 35 8 -0.001600868 -0.000691586 -0.000878108 36 1 0.000818494 0.000265309 -0.000053187 37 8 0.000474046 -0.001818083 -0.000816687 38 1 -0.000949703 0.001530710 0.000837269 39 6 0.001422955 0.004259877 -0.004884169 40 8 0.002265214 -0.001185680 0.001796071 41 8 -0.009262635 -0.001249632 0.005776577 42 6 0.000568598 -0.000866019 -0.000213115 43 6 -0.000126747 0.000024051 0.001065489 44 6 -0.000431033 0.000407502 -0.000497253 45 6 0.000615836 -0.000566987 0.000138626 46 6 0.000107852 0.000034492 -0.000627330 47 1 -0.000378787 0.000082486 -0.000006075 48 1 -0.000034415 -0.000148907 0.000150721 49 1 -0.000023535 -0.000191162 0.000137834 50 1 0.000168297 -0.000042353 0.000178144 51 1 -0.000011221 -0.000006511 -0.000201720 52 8 -0.000118146 0.000276796 -0.000569248 53 8 -0.000017020 -0.000181764 -0.000932602 54 8 0.000628811 0.000020053 0.000178764 55 1 -0.000365468 -0.000162141 -0.000103095 56 8 0.001393858 0.002583585 0.000511031 57 1 -0.000357620 -0.000777024 -0.000073331 58 6 0.001394037 -0.000450015 0.001774307 59 8 -0.000620242 0.001141779 -0.000931352 60 8 -0.000390635 0.000130815 -0.000278938 61 6 -0.000079114 -0.000461849 0.000160699 62 1 -0.000063150 0.000046863 -0.000145059 63 1 0.000054948 0.000078757 0.000119471 64 1 0.000035081 -0.000016123 -0.000009195 65 6 -0.001408969 -0.000577215 -0.000670376 66 6 -0.000666220 0.003377715 0.004016959 67 6 0.002896727 -0.002752586 0.001678977 68 6 0.000756035 0.001232092 -0.001869929 69 6 0.000213013 -0.000647359 0.000752891 70 1 -0.000286135 -0.000116691 -0.000491476 71 1 -0.001795876 0.000294490 -0.000379850 72 1 0.000304181 0.000081746 -0.000315953 73 1 -0.000202597 -0.000051987 -0.000020425 74 1 -0.000505623 -0.000198240 -0.000419908 75 8 -0.000133654 -0.002104581 0.000727911 76 8 -0.000969719 -0.002848293 0.001085176 77 1 0.002916382 0.002153291 -0.000756516 78 8 -0.004463857 0.000417616 -0.006305034 79 1 0.001991477 0.002888112 0.002269311 80 8 -0.000100106 -0.001447662 0.000886087 81 1 -0.000196469 -0.000302745 0.000168264 82 6 0.004720091 0.002745893 -0.000570154 83 8 -0.001437426 -0.000772680 0.000559256 84 8 -0.001586541 -0.001280968 0.000521602 85 1 0.000212776 -0.001471598 -0.000283237 86 6 -0.000033547 0.000148570 -0.000334299 87 1 -0.000051419 -0.000098298 0.000129551 88 1 0.000094931 -0.000066899 -0.000055704 89 1 -0.000059675 0.000003175 0.000070996 ------------------------------------------------------------------- Cartesian Forces: Max 0.009262635 RMS 0.001589180 Leave Link 716 at Thu Mar 27 13:15:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013928738 RMS 0.001943120 Search for a local minimum. Step number 41 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19431D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 41 40 DE= 2.73D-03 DEPred=-1.25D-03 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.23D+00 DXMaxT set to 9.07D-01 ITU= -1 1 1 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 ITU= 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60400. Iteration 1 RMS(Cart)= 0.18839477 RMS(Int)= 0.00588387 Iteration 2 RMS(Cart)= 0.01703740 RMS(Int)= 0.00010166 Iteration 3 RMS(Cart)= 0.00012054 RMS(Int)= 0.00009198 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009198 ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 9.07D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54160 -0.00226 -0.00169 0.00000 -0.00171 2.53989 R2 2.60751 0.00049 -0.00204 0.00000 -0.00207 2.60544 R3 2.84912 -0.00113 -0.00026 0.00000 -0.00026 2.84886 R4 2.88992 0.00595 0.00208 0.00000 0.00212 2.89203 R5 2.06662 0.00040 -0.00136 0.00000 -0.00136 2.06526 R6 2.72188 -0.00055 -0.00430 0.00000 -0.00431 2.71757 R7 2.64582 0.00472 0.00708 0.00000 0.00708 2.65290 R8 2.91110 0.00098 0.00100 0.00000 0.00102 2.91212 R9 2.07747 0.00105 -0.00051 0.00000 -0.00051 2.07696 R10 2.65581 -0.00341 0.00012 0.00000 0.00012 2.65593 R11 2.85644 -0.00007 -0.00271 0.00000 -0.00270 2.85374 R12 2.07111 -0.00006 0.00091 0.00000 0.00091 2.07201 R13 2.68690 -0.00059 0.00177 0.00000 0.00177 2.68867 R14 2.04972 -0.00003 -0.00006 0.00000 -0.00006 2.04966 R15 2.69840 0.00425 0.00461 0.00000 0.00461 2.70301 R16 1.83818 0.00344 -0.00154 0.00000 -0.00154 1.83663 R17 1.83580 -0.00012 0.00006 0.00000 0.00006 1.83586 R18 2.54887 0.00018 -0.00129 0.00000 -0.00129 2.54758 R19 2.28736 0.00005 0.00037 0.00000 0.00037 2.28774 R20 2.71637 -0.00063 -0.00230 0.00000 -0.00230 2.71406 R21 2.06244 0.00013 0.00037 0.00000 0.00037 2.06281 R22 2.06577 0.00025 -0.00018 0.00000 -0.00018 2.06559 R23 2.06217 0.00003 0.00050 0.00000 0.00050 2.06268 R24 2.90563 0.00893 -0.00422 0.00000 -0.00413 2.90150 R25 2.07628 -0.00037 -0.00073 0.00000 -0.00073 2.07554 R26 2.70767 -0.00032 0.00145 0.00000 0.00145 2.70912 R27 2.89227 0.00152 -0.00237 0.00000 -0.00237 2.88990 R28 2.92509 -0.00289 0.00445 0.00000 0.00437 2.92946 R29 2.06092 0.00003 0.00028 0.00000 0.00028 2.06119 R30 2.65244 -0.00088 0.00323 0.00000 0.00315 2.65559 R31 2.71901 -0.00173 -0.00359 0.00000 -0.00359 2.71543 R32 2.89932 -0.00165 -0.00521 0.00000 -0.00523 2.89409 R33 2.07475 0.00006 0.00073 0.00000 0.00073 2.07548 R34 2.67845 -0.00002 0.00258 0.00000 0.00258 2.68103 R35 2.95298 -0.00009 0.00687 0.00000 0.00696 2.95994 R36 2.07475 0.00050 0.00104 0.00000 0.00104 2.07579 R37 2.66856 -0.00037 -0.00101 0.00000 -0.00101 2.66755 R38 2.06796 0.00017 -0.00088 0.00000 -0.00088 2.06708 R39 2.70626 -0.00085 -0.00318 0.00000 -0.00318 2.70307 R40 1.85404 -0.00076 0.00138 0.00000 0.00138 1.85542 R41 1.83595 -0.00014 -0.00119 0.00000 -0.00119 1.83477 R42 2.51835 -0.00368 0.00390 0.00000 0.00390 2.52225 R43 2.29249 -0.00261 -0.00211 0.00000 -0.00211 2.29038 R44 1.86040 0.00022 -0.00133 0.00000 -0.00133 1.85907 R45 2.89940 -0.00059 0.00213 0.00000 0.00213 2.90153 R46 2.07480 0.00018 -0.00020 0.00000 -0.00020 2.07460 R47 2.69724 0.00015 -0.00039 0.00000 -0.00039 2.69685 R48 2.87351 0.00044 -0.00059 0.00000 -0.00059 2.87292 R49 2.93567 0.00012 0.00135 0.00000 0.00136 2.93703 R50 2.06639 0.00018 -0.00054 0.00000 -0.00054 2.06585 R51 2.68949 0.00034 0.00026 0.00000 0.00026 2.68976 R52 2.65722 -0.00013 0.00080 0.00000 0.00080 2.65802 R53 2.90385 0.00037 0.00111 0.00000 0.00111 2.90497 R54 2.07517 0.00011 0.00026 0.00000 0.00026 2.07543 R55 2.67597 -0.00001 -0.00005 0.00000 -0.00005 2.67592 R56 2.97793 -0.00170 -0.00162 0.00000 -0.00163 2.97630 R57 2.06551 0.00019 -0.00012 0.00000 -0.00012 2.06539 R58 2.70210 -0.00095 0.00031 0.00000 0.00031 2.70242 R59 2.05517 0.00023 0.00066 0.00000 0.00066 2.05583 R60 2.70425 -0.00037 0.00101 0.00000 0.00101 2.70527 R61 1.84059 0.00037 0.00146 0.00000 0.00146 1.84205 R62 1.84865 -0.00059 -0.00119 0.00000 -0.00119 1.84745 R63 2.51574 0.00131 0.00454 0.00000 0.00454 2.52028 R64 2.29930 -0.00038 -0.00148 0.00000 -0.00148 2.29782 R65 2.73381 -0.00037 -0.00127 0.00000 -0.00127 2.73254 R66 2.05738 0.00016 0.00064 0.00000 0.00064 2.05802 R67 2.06296 0.00013 0.00059 0.00000 0.00059 2.06354 R68 2.06351 0.00004 0.00017 0.00000 0.00017 2.06369 R69 2.95700 0.00014 -0.00194 0.00000 -0.00201 2.95499 R70 2.07060 0.00049 0.00000 0.00000 0.00000 2.07060 R71 2.66790 0.00033 -0.00003 0.00000 -0.00006 2.66784 R72 2.91096 0.00025 0.00189 0.00000 0.00189 2.91285 R73 2.93711 0.00232 -0.00645 0.00000 -0.00634 2.93077 R74 2.07032 -0.00055 -0.00007 0.00000 -0.00007 2.07025 R75 2.72549 0.00177 -0.00242 0.00000 -0.00252 2.72297 R76 2.60340 -0.00155 0.00035 0.00000 0.00035 2.60375 R77 2.89574 0.00141 0.00509 0.00000 0.00524 2.90097 R78 2.08044 -0.00179 0.00039 0.00000 0.00039 2.08083 R79 2.67984 0.00526 0.00058 0.00000 0.00058 2.68041 R80 2.89355 0.00056 0.00080 0.00000 0.00074 2.89428 R81 2.07205 -0.00012 -0.00088 0.00000 -0.00088 2.07117 R82 2.68147 -0.00118 0.00110 0.00000 0.00110 2.68257 R83 2.07129 0.00006 -0.00006 0.00000 -0.00006 2.07122 R84 1.83986 0.00082 -0.00131 0.00000 -0.00131 1.83856 R85 1.84287 -0.00234 -0.00373 0.00000 -0.00373 1.83914 R86 1.84993 -0.00011 -0.00098 0.00000 -0.00098 1.84895 R87 2.52403 0.00043 -0.00162 0.00000 -0.00162 2.52241 R88 2.29785 0.00039 0.00163 0.00000 0.00163 2.29948 R89 2.72453 -0.00017 0.00007 0.00000 0.00007 2.72460 R90 2.06356 0.00010 0.00017 0.00000 0.00017 2.06373 R91 2.06616 0.00009 0.00011 0.00000 0.00011 2.06627 R92 2.05835 0.00008 0.00014 0.00000 0.00014 2.05849 A1 2.16085 0.00045 0.00098 0.00000 0.00100 2.16185 A2 2.10707 0.00117 -0.00017 0.00000 -0.00017 2.10690 A3 2.01406 -0.00157 -0.00056 0.00000 -0.00056 2.01350 A4 1.94665 0.00116 0.00226 0.00000 0.00223 1.94888 A5 1.93740 -0.00320 0.00170 0.00000 0.00180 1.93921 A6 1.87199 0.00942 -0.00059 0.00000 -0.00061 1.87138 A7 1.83584 -0.00003 0.00282 0.00000 0.00281 1.83865 A8 1.94658 -0.00390 -0.00609 0.00000 -0.00608 1.94051 A9 1.92652 -0.00396 -0.00011 0.00000 -0.00016 1.92637 A10 1.88830 0.00045 0.01207 0.00000 0.01216 1.90046 A11 1.87217 -0.00216 -0.00322 0.00000 -0.00319 1.86897 A12 1.95270 0.00479 0.00046 0.00000 0.00038 1.95308 A13 1.87813 0.00042 0.00258 0.00000 0.00256 1.88069 A14 2.00878 -0.00404 -0.00914 0.00000 -0.00915 1.99963 A15 1.85759 0.00041 -0.00290 0.00000 -0.00288 1.85472 A16 1.90177 -0.00003 0.00608 0.00000 0.00615 1.90792 A17 1.89735 -0.00058 -0.00079 0.00000 -0.00081 1.89654 A18 1.96734 0.00100 -0.00220 0.00000 -0.00221 1.96513 A19 1.91935 0.00103 0.00158 0.00000 0.00160 1.92095 A20 1.94830 -0.00123 -0.00036 0.00000 -0.00041 1.94789 A21 1.82795 -0.00016 -0.00475 0.00000 -0.00474 1.82321 A22 2.14611 0.00031 -0.00114 0.00000 -0.00109 2.14501 A23 2.06696 -0.00010 -0.00005 0.00000 -0.00007 2.06689 A24 2.07008 -0.00021 0.00115 0.00000 0.00112 2.07121 A25 1.99458 0.00131 0.00925 0.00000 0.00926 2.00384 A26 2.03592 -0.00024 -0.00442 0.00000 -0.00442 2.03150 A27 1.90333 0.00263 -0.01124 0.00000 -0.01124 1.89208 A28 1.88057 -0.00037 -0.00091 0.00000 -0.00091 1.87966 A29 2.09455 -0.00172 0.00036 0.00000 0.00037 2.09492 A30 2.10304 0.00189 0.00007 0.00000 0.00008 2.10312 A31 2.08492 -0.00011 -0.00021 0.00000 -0.00020 2.08472 A32 2.16184 -0.00290 0.00315 0.00000 0.00315 2.16500 A33 1.83239 0.00032 0.00139 0.00000 0.00139 1.83379 A34 1.94892 -0.00013 0.00130 0.00000 0.00130 1.95022 A35 1.93702 -0.00037 -0.00067 0.00000 -0.00067 1.93635 A36 1.91089 -0.00001 -0.00014 0.00000 -0.00014 1.91075 A37 1.92175 0.00012 -0.00097 0.00000 -0.00097 1.92078 A38 1.91153 0.00008 -0.00085 0.00000 -0.00085 1.91068 A39 1.84502 -0.00107 0.00198 0.00000 0.00197 1.84699 A40 1.97489 -0.00293 -0.01177 0.00000 -0.01142 1.96347 A41 2.00454 0.01393 -0.00031 0.00000 -0.00051 2.00403 A42 1.91264 0.00159 0.00190 0.00000 0.00184 1.91447 A43 1.86978 -0.00605 -0.00247 0.00000 -0.00240 1.86738 A44 1.85381 -0.00583 0.01089 0.00000 0.01076 1.86456 A45 1.89185 0.00136 0.00103 0.00000 0.00099 1.89284 A46 1.97116 0.00060 -0.00165 0.00000 -0.00156 1.96960 A47 1.97775 -0.00200 0.00042 0.00000 0.00041 1.97816 A48 1.86013 -0.00016 -0.00262 0.00000 -0.00262 1.85752 A49 1.80308 0.00063 0.00161 0.00000 0.00163 1.80471 A50 1.94713 -0.00024 0.00129 0.00000 0.00122 1.94836 A51 1.87812 0.00014 0.00552 0.00000 0.00557 1.88368 A52 1.87907 0.00045 -0.00458 0.00000 -0.00463 1.87444 A53 1.98345 -0.00088 0.00435 0.00000 0.00439 1.98784 A54 1.89088 -0.00019 0.00004 0.00000 -0.00001 1.89087 A55 1.88115 0.00113 0.00214 0.00000 0.00218 1.88333 A56 1.94814 -0.00061 -0.00722 0.00000 -0.00722 1.94092 A57 1.92460 0.00284 0.00560 0.00000 0.00594 1.93054 A58 1.89981 -0.00070 0.00173 0.00000 0.00165 1.90147 A59 1.84698 -0.00092 -0.00514 0.00000 -0.00527 1.84171 A60 1.89238 -0.00039 -0.00173 0.00000 -0.00185 1.89053 A61 1.95295 -0.00135 0.00227 0.00000 0.00221 1.95516 A62 1.94650 0.00060 -0.00260 0.00000 -0.00254 1.94397 A63 1.93882 0.01102 0.00782 0.00000 0.00766 1.94649 A64 1.91212 -0.00999 -0.00585 0.00000 -0.00603 1.90610 A65 1.90388 0.00066 0.00122 0.00000 0.00132 1.90521 A66 1.92328 -0.00090 -0.00152 0.00000 -0.00103 1.92225 A67 1.88213 -0.00205 -0.00122 0.00000 -0.00135 1.88078 A68 1.90298 0.00133 -0.00047 0.00000 -0.00060 1.90238 A69 2.05736 0.00313 -0.01066 0.00000 -0.01047 2.04690 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-1.94775 0.00083 -0.00610 0.00000 -0.00611 -1.95385 D197 1.19954 -0.00101 -0.02234 0.00000 -0.02234 1.17720 D198 0.04940 0.00087 -0.00132 0.00000 -0.00141 0.04799 D199 -3.08649 -0.00098 -0.01756 0.00000 -0.01765 -3.10414 D200 1.85153 -0.00054 -0.09328 0.00000 -0.09311 1.75842 D201 -0.23416 -0.00068 -0.09789 0.00000 -0.09787 -0.33203 D202 -2.32184 -0.00074 -0.09657 0.00000 -0.09643 -2.41827 D203 -0.23634 0.00023 -0.08509 0.00000 -0.08499 -0.32133 D204 -2.32203 0.00009 -0.08970 0.00000 -0.08975 -2.41178 D205 1.87347 0.00003 -0.08838 0.00000 -0.08831 1.78517 D206 -2.33932 -0.00094 -0.09522 0.00000 -0.09515 -2.43447 D207 1.85818 -0.00108 -0.09983 0.00000 -0.09991 1.75827 D208 -0.22950 -0.00114 -0.09851 0.00000 -0.09847 -0.32798 D209 1.12845 -0.00038 0.03724 0.00000 0.03753 1.16599 D210 -0.98102 -0.00066 0.04796 0.00000 0.04806 -0.93296 D211 -3.00641 -0.00087 0.04337 0.00000 0.04357 -2.96284 D212 0.71591 -0.00252 -0.07210 0.00000 -0.07191 0.64400 D213 2.84166 -0.00198 -0.07839 0.00000 -0.07834 2.76332 D214 -1.40138 -0.00186 -0.07601 0.00000 -0.07625 -1.47764 D215 -0.81778 0.00043 0.08164 0.00000 0.08164 -0.73614 D216 1.20538 0.00054 0.08987 0.00000 0.08995 1.29533 D217 -3.07666 0.00127 0.09258 0.00000 0.09260 -2.98406 D218 1.26862 -0.00038 0.08304 0.00000 0.08311 1.35173 D219 -2.99141 -0.00026 0.09127 0.00000 0.09142 -2.89999 D220 -0.99026 0.00047 0.09398 0.00000 0.09407 -0.89619 D221 -2.92575 0.00009 0.09486 0.00000 0.09482 -2.83093 D222 -0.90259 0.00021 0.10309 0.00000 0.10313 -0.79946 D223 1.09856 0.00093 0.10580 0.00000 0.10578 1.20434 D224 -2.49031 -0.00227 -0.18616 0.00000 -0.18648 -2.67679 D225 -0.37708 -0.00177 -0.18647 0.00000 -0.18615 -0.56323 D226 1.70811 -0.00134 -0.17793 0.00000 -0.17793 1.53017 D227 -1.00684 -0.00095 -0.02192 0.00000 -0.02180 -1.02864 D228 1.08013 -0.00041 -0.02272 0.00000 -0.02243 1.05770 D229 -3.11831 -0.00050 -0.01864 0.00000 -0.01850 -3.13681 D230 -3.03825 -0.00060 -0.02243 0.00000 -0.02247 -3.06071 D231 -0.95128 -0.00006 -0.02324 0.00000 -0.02310 -0.97438 D232 1.13347 -0.00014 -0.01916 0.00000 -0.01917 1.11430 D233 1.20904 -0.00013 -0.02313 0.00000 -0.02311 1.18593 D234 -2.98718 0.00041 -0.02393 0.00000 -0.02374 -3.01092 D235 -0.90243 0.00032 -0.01986 0.00000 -0.01981 -0.92224 D236 1.04774 0.00011 -0.00933 0.00000 -0.00918 1.03856 D237 -1.16644 -0.00001 -0.00998 0.00000 -0.01017 -1.17661 D238 3.06960 0.00038 -0.01257 0.00000 -0.01254 3.05706 D239 3.12004 -0.00096 -0.00109 0.00000 -0.00109 3.11894 D240 -0.02736 0.00092 0.01544 0.00000 0.01544 -0.01192 D241 -0.95903 -0.00006 -0.00618 0.00000 -0.00618 -0.96521 D242 1.14978 -0.00008 -0.00536 0.00000 -0.00536 1.14441 D243 -3.05156 -0.00005 -0.00584 0.00000 -0.00584 -3.05740 Item Value Threshold Converged? Maximum Force 0.013929 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 1.149594 0.001800 NO RMS Displacement 0.194760 0.001200 NO Predicted change in Energy=-2.499687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:15:53 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.201839 -0.456350 -0.431229 2 6 0 5.744135 -0.182924 1.421713 3 6 0 6.562684 1.045721 1.824860 4 6 0 6.936562 1.834695 0.555019 5 6 0 7.390995 0.871639 -0.515734 6 1 0 7.494359 0.678579 2.277816 7 1 0 6.053891 2.388091 0.213149 8 1 0 7.903279 1.265770 -1.386743 9 1 0 5.453429 -0.777198 2.291615 10 8 0 6.516008 -1.070941 0.594849 11 8 0 4.617283 0.279168 0.723509 12 8 0 5.915862 1.804745 2.815222 13 1 0 4.960994 1.795408 2.634292 14 8 0 7.912062 2.840145 0.803584 15 1 0 8.722783 2.397167 1.104084 16 6 0 7.692946 -1.375012 -1.520996 17 8 0 7.995199 -2.657708 -1.236813 18 8 0 7.788583 -0.979602 -2.661216 19 6 0 8.266252 -3.145733 0.086474 20 1 0 8.904355 -4.019454 -0.058458 21 1 0 8.795171 -2.404362 0.690957 22 1 0 7.343392 -3.435985 0.591947 23 6 0 2.194925 -0.017017 0.967493 24 6 0 1.247307 -0.105467 -1.262059 25 6 0 2.043229 -1.433831 -1.333355 26 6 0 3.486446 -1.141821 -0.912273 27 6 0 3.538182 -0.647593 0.573141 28 1 0 1.560594 -0.848634 1.302706 29 1 0 2.048253 -1.757723 -2.382795 30 1 0 4.074426 -2.066476 -0.989168 31 1 0 3.708729 -1.506614 1.228506 32 1 0 1.511718 0.502328 -2.128303 33 8 0 1.564496 0.660503 -0.127383 34 8 0 -0.171729 -0.283877 -1.401008 35 8 0 1.538685 -2.452362 -0.484320 36 1 0 0.725772 -2.811256 -0.901913 37 8 0 3.951517 -0.159788 -1.813355 38 1 0 4.831506 0.122468 -1.515646 39 6 0 2.269321 0.982194 2.122785 40 8 0 1.343782 1.943883 2.121675 41 8 0 3.088003 0.871691 3.009653 42 6 0 -2.187852 0.386915 -0.321200 43 6 0 -3.783367 -1.177179 -1.095535 44 6 0 -3.024315 -2.171716 -0.173417 45 6 0 -1.498326 -2.051551 -0.314952 46 6 0 -0.984023 -0.564010 -0.257433 47 1 0 -2.741657 0.310378 0.623616 48 1 0 -3.304013 -3.188643 -0.479732 49 1 0 -1.064303 -2.614696 0.515138 50 1 0 -0.438481 -0.377000 0.665025 51 1 0 -4.010539 -1.632450 -2.063112 52 8 0 -3.013897 -0.021972 -1.410746 53 8 0 -4.966747 -0.807909 -0.430956 54 8 0 -3.326215 -1.957673 1.193403 55 1 0 -4.290908 -2.067617 1.279771 56 8 0 -1.071234 -2.681443 -1.525692 57 1 0 -0.857066 -1.948993 -2.136762 58 6 0 -1.753460 1.837662 -0.454965 59 8 0 -2.432541 2.514415 -1.382083 60 8 0 -0.908382 2.328220 0.268734 61 6 0 -2.089769 3.913246 -1.511244 62 1 0 -2.741942 4.296022 -2.294952 63 1 0 -2.268308 4.433415 -0.567862 64 1 0 -1.039509 4.017333 -1.791791 65 6 0 -7.400413 -0.801514 -0.280759 66 6 0 -7.102537 1.495261 0.316701 67 6 0 -6.201542 1.826649 -0.901361 68 6 0 -6.228728 0.677997 -1.919438 69 6 0 -6.155210 -0.682087 -1.219059 70 1 0 -8.154556 -1.394395 -0.810237 71 1 0 -5.168115 1.971921 -0.550066 72 1 0 -7.198727 0.723358 -2.427667 73 1 0 -6.171089 -1.485979 -1.963920 74 1 0 -6.490085 1.152460 1.157875 75 8 0 -8.021170 0.442545 -0.035711 76 8 0 -7.825418 2.583967 0.753301 77 1 0 -8.083750 3.085392 -0.039425 78 8 0 -6.674070 3.019029 -1.507038 79 1 0 -6.409775 2.973043 -2.442566 80 8 0 -5.255561 0.872948 -2.934367 81 1 0 -4.377718 0.916274 -2.504448 82 6 0 -7.067488 -1.610739 0.988206 83 8 0 -7.482894 -1.009464 2.105164 84 8 0 -6.497557 -2.685375 0.956255 85 1 0 0.791631 1.924931 1.307677 86 6 0 -7.232559 -1.721475 3.333637 87 1 0 -7.661715 -2.724536 3.285372 88 1 0 -6.157171 -1.797035 3.516404 89 1 0 -7.711432 -1.128350 4.111756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1319126 0.0224471 0.0217975 Leave Link 202 at Thu Mar 27 13:15:53 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7784.5904518527 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:15:53 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 729 736 742 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:15:56 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:15:56 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.002940 0.016381 -0.002322 Rot= 1.000000 -0.000608 0.000120 -0.000568 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.005501 -0.023553 0.002554 Rot= 0.999998 0.001584 -0.000284 0.000869 Ang= 0.21 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.96D-01 Max alpha theta= 7.747 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 13:15:59 2014, MaxMem= 1048576000 cpu: 28.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96686158096 DIIS: error= 8.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96686158096 IErMin= 1 ErrMin= 8.13D-04 ErrMax= 8.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-04 BMatP= 8.46D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.116 Goal= None Shift= 0.000 RMSDP=8.59D-05 MaxDP=9.67D-03 OVMax= 5.86D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.58D-05 CP: 1.00D+00 E= -2856.96732345964 Delta-E= -0.000461878677 Rises=F Damp=F DIIS: error= 7.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96732345964 IErMin= 2 ErrMin= 7.76D-04 ErrMax= 7.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-04 BMatP= 8.46D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.76D-03 Coeff-Com: 0.462D+00 0.538D+00 Coeff-En: 0.194D+00 0.806D+00 Coeff: 0.460D+00 0.540D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=4.55D-03 DE=-4.62D-04 OVMax= 4.57D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.57D-05 CP: 1.00D+00 7.94D-01 E= -2856.96766824357 Delta-E= -0.000344783935 Rises=F Damp=F DIIS: error= 3.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96766824357 IErMin= 3 ErrMin= 3.72D-04 ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-04 BMatP= 6.77D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03 Coeff-Com: 0.154D-01 0.361D+00 0.623D+00 Coeff-En: 0.000D+00 0.285D+00 0.715D+00 Coeff: 0.153D-01 0.361D+00 0.624D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=2.69D-03 DE=-3.45D-04 OVMax= 2.48D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.52D-06 CP: 1.00D+00 8.90D-01 6.42D-01 E= -2856.96781551666 Delta-E= -0.000147273082 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96781551666 IErMin= 4 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: -0.108D-01 0.214D+00 0.411D+00 0.386D+00 Coeff-En: 0.000D+00 0.000D+00 0.207D-01 0.979D+00 Coeff: -0.107D-01 0.214D+00 0.410D+00 0.387D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=8.17D-04 DE=-1.47D-04 OVMax= 1.14D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96783841577 Delta-E= -0.000022899110 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96783841577 IErMin= 1 ErrMin= 7.42D-05 ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 7.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=8.17D-04 DE=-2.29D-05 OVMax= 4.74D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -2856.96784315172 Delta-E= -0.000004735950 Rises=F Damp=F DIIS: error= 8.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96784315172 IErMin= 1 ErrMin= 7.42D-05 ErrMax= 8.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 7.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D+00 0.692D+00 Coeff: 0.308D+00 0.692D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=5.30D-04 DE=-4.74D-06 OVMax= 8.72D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 9.92D-01 E= -2856.96784210396 Delta-E= 0.000001047758 Rises=F Damp=F DIIS: error= 9.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96784315172 IErMin= 1 ErrMin= 7.42D-05 ErrMax= 9.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02 0.551D+00 0.446D+00 Coeff: 0.235D-02 0.551D+00 0.446D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=3.54D-04 DE= 1.05D-06 OVMax= 4.86D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 1.00D+00 1.01D+00 4.47D-01 E= -2856.96784517999 Delta-E= -0.000003076033 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96784517999 IErMin= 4 ErrMin= 6.82D-06 ErrMax= 6.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-08 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-02 0.319D+00 0.270D+00 0.416D+00 Coeff: -0.486D-02 0.319D+00 0.270D+00 0.416D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=4.90D-05 DE=-3.08D-06 OVMax= 3.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.01D+00 4.58D-01 4.82D-01 E= -2856.96784523089 Delta-E= -0.000000050897 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96784523089 IErMin= 5 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 6.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.132D+00 0.112D+00 0.222D+00 0.537D+00 Coeff: -0.267D-02 0.132D+00 0.112D+00 0.222D+00 0.537D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.06D-08 MaxDP=7.75D-06 DE=-5.09D-08 OVMax= 7.00D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.01D+00 4.57D-01 5.01D-01 7.40D-01 E= -2856.96784523241 Delta-E= -0.000000001526 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96784523241 IErMin= 6 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-03 0.381D-01 0.326D-01 0.746D-01 0.271D+00 0.585D+00 Coeff: -0.900D-03 0.381D-01 0.326D-01 0.746D-01 0.271D+00 0.585D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.51D-06 DE=-1.53D-09 OVMax= 3.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.01D+00 4.58D-01 5.07D-01 7.69D-01 CP: 7.91D-01 E= -2856.96784523230 Delta-E= 0.000000000115 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96784523241 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.479D-02 0.417D-02 0.151D-01 0.977D-01 0.390D+00 Coeff-Com: 0.488D+00 Coeff: -0.191D-03 0.479D-02 0.417D-02 0.151D-01 0.977D-01 0.390D+00 Coeff: 0.488D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.96D-09 MaxDP=1.41D-06 DE= 1.15D-10 OVMax= 1.81D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.02D-09 CP: 1.00D+00 1.01D+00 4.57D-01 5.08D-01 7.79D-01 CP: 8.36D-01 5.73D-01 E= -2856.96784523264 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 7.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96784523264 IErMin= 8 ErrMin= 7.07D-08 ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-12 BMatP= 5.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04-0.243D-02-0.203D-02-0.155D-02 0.183D-01 0.143D+00 Coeff-Com: 0.279D+00 0.565D+00 Coeff: 0.128D-04-0.243D-02-0.203D-02-0.155D-02 0.183D-01 0.143D+00 Coeff: 0.279D+00 0.565D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=2.84D-07 DE=-3.42D-10 OVMax= 3.54D-07 SCF Done: E(RB3LYP) = -2856.96784523 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0086 KE= 2.832488707968D+03 PE=-2.226063042947D+04 EE= 8.786583424413D+03 Leave Link 502 at Thu Mar 27 13:19:10 2014, MaxMem= 1048576000 cpu: 1518.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:19:11 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:19:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:20:06 2014, MaxMem= 1048576000 cpu: 440.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.70393473D+00-1.43069660D+00-3.16795953D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001202548 0.001250457 -0.000689814 2 6 0.001339525 0.001494777 -0.001686135 3 6 -0.000488347 0.000918701 0.002017406 4 6 0.001366793 0.001277190 0.000061941 5 6 -0.000130303 -0.001229092 0.000331735 6 1 0.000340591 -0.000547840 -0.000201029 7 1 -0.000065655 -0.000064408 0.000073129 8 1 0.000051522 0.000128618 0.000122572 9 1 0.000131581 -0.000617327 -0.000031231 10 8 -0.000609325 -0.001360900 0.000287840 11 8 -0.001036633 -0.001093384 -0.000116086 12 8 0.002153075 -0.000168409 -0.001833143 13 1 -0.002705071 -0.000210463 0.001456695 14 8 -0.000406588 -0.000625253 -0.000501587 15 1 -0.000178588 -0.000006633 0.000160867 16 6 -0.002656476 0.001239188 -0.000072726 17 8 0.000631004 -0.001168724 -0.000534048 18 8 0.000999601 -0.000421806 0.000454827 19 6 -0.000177653 0.000284117 0.000539220 20 1 0.000110164 0.000059900 -0.000028002 21 1 0.000103473 0.000205412 0.000014486 22 1 0.000032252 0.000088681 -0.000236085 23 6 -0.000869306 0.000158282 -0.001099580 24 6 0.001366808 -0.000814265 -0.000144818 25 6 -0.001303647 0.000511336 0.000880739 26 6 0.000601853 -0.000552777 0.001041320 27 6 0.001049345 -0.000930156 -0.001189914 28 1 0.000143389 0.000412635 0.000295308 29 1 -0.000193087 -0.000092395 0.000194651 30 1 0.000021465 -0.000105048 -0.000330351 31 1 -0.000260426 0.000114621 0.000303361 32 1 -0.000230796 0.000135007 0.000080778 33 8 -0.000829604 -0.001027281 0.001394870 34 8 -0.000428921 0.000215910 -0.000660048 35 8 -0.001586301 0.000353854 -0.000851851 36 1 0.001221421 0.000539613 -0.000101594 37 8 0.000352321 -0.000927874 -0.000881490 38 1 -0.000118249 0.001557367 0.000648248 39 6 -0.002529500 0.002863968 -0.002999846 40 8 0.002013451 -0.000755473 0.000608928 41 8 0.000419111 -0.000028030 0.002672095 42 6 0.001407494 -0.000945483 -0.000335152 43 6 -0.000601020 -0.000295497 0.000846016 44 6 -0.000091438 0.000224198 -0.000119717 45 6 0.000615581 -0.000636510 -0.000569363 46 6 -0.000668833 0.000273976 0.000834421 47 1 -0.000397962 0.000024323 -0.000021516 48 1 -0.000086484 0.000003278 0.000049873 49 1 -0.000132557 -0.000172837 0.000127141 50 1 0.000330577 -0.000088326 0.000015171 51 1 0.000048690 -0.000082518 -0.000115650 52 8 -0.000084626 0.000538600 -0.000252091 53 8 -0.000246524 -0.000620867 -0.000563921 54 8 0.000216571 -0.000063017 0.000264405 55 1 0.000317289 -0.000023295 -0.000376504 56 8 0.000521036 0.001205391 0.000780356 57 1 -0.000206075 -0.000348313 -0.000020353 58 6 0.000248343 -0.000126123 0.000738887 59 8 -0.000038305 0.000404927 -0.000159441 60 8 0.000297582 0.000157746 -0.000226198 61 6 -0.000113124 -0.000085278 -0.000010777 62 1 0.000003784 -0.000037300 -0.000071568 63 1 0.000022895 -0.000035723 0.000056032 64 1 -0.000011482 -0.000049262 -0.000006126 65 6 -0.000381582 0.000021638 -0.000111567 66 6 0.000035535 0.002760213 0.003440767 67 6 0.002279854 -0.002914848 0.001500460 68 6 0.000567187 0.000959475 -0.001376624 69 6 -0.000141685 -0.000105443 0.000768362 70 1 -0.000192350 -0.000134855 -0.000329251 71 1 -0.001335345 0.000140387 -0.000475980 72 1 0.000077602 -0.000183899 -0.000203632 73 1 -0.000089953 0.000025776 -0.000037976 74 1 -0.000332582 -0.000366091 -0.000130920 75 8 -0.000283086 -0.001811406 -0.000102190 76 8 0.000214835 -0.002199108 0.001070073 77 1 0.000978098 0.001122937 -0.001903007 78 8 -0.002014585 0.001775664 -0.003740841 79 1 0.000456383 0.001267574 0.001187158 80 8 -0.000945019 0.000031074 0.000641081 81 1 0.000151395 -0.000361331 0.000010508 82 6 0.002242658 0.001082455 -0.000960205 83 8 -0.000827393 -0.000279818 0.000639446 84 8 -0.000536741 -0.000137750 0.000323419 85 1 -0.000062806 -0.000996118 -0.000290457 86 6 -0.000089203 0.000185264 -0.000338084 87 1 0.000006589 -0.000064505 0.000077525 88 1 0.000038537 -0.000085420 -0.000008925 89 1 -0.000014575 -0.000016049 0.000035298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740841 RMS 0.000918323 Leave Link 716 at Thu Mar 27 13:20:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004168822 RMS 0.000565692 Search for a local minimum. Step number 42 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56569D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 40 42 ITU= 0 -1 1 1 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 ITU= 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00238 0.00265 0.00369 0.00431 Eigenvalues --- 0.00497 0.00535 0.00565 0.00680 0.00732 Eigenvalues --- 0.00763 0.00883 0.00904 0.01045 0.01059 Eigenvalues --- 0.01170 0.01242 0.01274 0.01290 0.01371 Eigenvalues --- 0.01425 0.01443 0.01500 0.01513 0.01547 Eigenvalues --- 0.01557 0.01601 0.01674 0.01728 0.01820 Eigenvalues --- 0.01892 0.02004 0.02189 0.02213 0.02232 Eigenvalues --- 0.02349 0.02601 0.02988 0.03040 0.03103 Eigenvalues --- 0.03240 0.03419 0.03571 0.03765 0.03793 Eigenvalues --- 0.03871 0.04079 0.04241 0.04366 0.04370 Eigenvalues --- 0.04504 0.04603 0.04654 0.04808 0.04830 Eigenvalues --- 0.04903 0.04961 0.05012 0.05078 0.05122 Eigenvalues --- 0.05159 0.05209 0.05260 0.05323 0.05367 Eigenvalues --- 0.05408 0.05479 0.05649 0.05771 0.05844 Eigenvalues --- 0.05907 0.05963 0.06136 0.06375 0.06496 Eigenvalues --- 0.06568 0.06651 0.06667 0.06772 0.06851 Eigenvalues --- 0.07056 0.07083 0.07274 0.07404 0.07484 Eigenvalues --- 0.07552 0.07606 0.07690 0.07774 0.07949 Eigenvalues --- 0.08212 0.08761 0.09026 0.09285 0.09422 Eigenvalues --- 0.09703 0.10082 0.10113 0.10236 0.10274 Eigenvalues --- 0.10328 0.10701 0.10707 0.10721 0.11236 Eigenvalues --- 0.11649 0.11708 0.12913 0.12966 0.13216 Eigenvalues --- 0.14791 0.15586 0.15655 0.15834 0.15891 Eigenvalues --- 0.15956 0.15988 0.15991 0.16000 0.16001 Eigenvalues --- 0.16002 0.16013 0.16017 0.16041 0.16064 Eigenvalues --- 0.16074 0.16147 0.16165 0.16197 0.16307 Eigenvalues --- 0.16442 0.16915 0.17222 0.17604 0.17862 Eigenvalues --- 0.17878 0.18134 0.18621 0.18873 0.18966 Eigenvalues --- 0.19378 0.19590 0.20012 0.20406 0.20731 Eigenvalues --- 0.20944 0.21370 0.22007 0.22665 0.23060 Eigenvalues --- 0.23491 0.23674 0.24076 0.24682 0.24976 Eigenvalues --- 0.24997 0.25009 0.25054 0.25081 0.25255 Eigenvalues --- 0.25322 0.25930 0.26142 0.26456 0.26703 Eigenvalues --- 0.26832 0.27172 0.27460 0.27479 0.27580 Eigenvalues --- 0.27859 0.27881 0.28242 0.28390 0.28678 Eigenvalues --- 0.28914 0.29703 0.30309 0.30355 0.30429 Eigenvalues --- 0.30492 0.30509 0.30577 0.30670 0.30721 Eigenvalues --- 0.30756 0.30797 0.30890 0.30961 0.30982 Eigenvalues --- 0.31044 0.31054 0.31072 0.31129 0.31312 Eigenvalues --- 0.31526 0.31651 0.31683 0.31778 0.31802 Eigenvalues --- 0.31823 0.31891 0.31941 0.31950 0.31957 Eigenvalues --- 0.32037 0.32358 0.33176 0.33457 0.33706 Eigenvalues --- 0.34198 0.34551 0.37579 0.38135 0.38735 Eigenvalues --- 0.39417 0.40025 0.40410 0.40652 0.40688 Eigenvalues --- 0.40922 0.41284 0.41543 0.41596 0.41797 Eigenvalues --- 0.41973 0.42706 0.43076 0.43265 0.43516 Eigenvalues --- 0.43806 0.43894 0.44094 0.44333 0.44758 Eigenvalues --- 0.45427 0.46062 0.46823 0.47860 0.51704 Eigenvalues --- 0.52392 0.52477 0.53162 0.53360 0.53383 Eigenvalues --- 0.53592 0.53746 0.53892 0.53945 0.54072 Eigenvalues --- 0.54261 0.54518 0.54969 0.55535 0.60352 Eigenvalues --- 0.63361 0.70250 0.88259 0.89123 0.90303 Eigenvalues --- 0.90771 RFO step: Lambda=-1.93076560D-03 EMin= 1.13659547D-03 Quartic linear search produced a step of 0.12113. Iteration 1 RMS(Cart)= 0.12393796 RMS(Int)= 0.00229913 Iteration 2 RMS(Cart)= 0.00577496 RMS(Int)= 0.00003059 Iteration 3 RMS(Cart)= 0.00001356 RMS(Int)= 0.00002984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002984 ITry= 1 IFail=0 DXMaxC= 6.93D-01 DCOld= 1.00D+10 DXMaxT= 9.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53989 -0.00071 0.00013 -0.00113 -0.00100 2.53889 R2 2.60544 0.00053 0.00016 0.00273 0.00289 2.60833 R3 2.84886 -0.00060 0.00002 -0.00121 -0.00119 2.84767 R4 2.89203 0.00037 -0.00016 0.00205 0.00188 2.89391 R5 2.06526 0.00028 0.00011 0.00136 0.00147 2.06673 R6 2.71757 0.00001 0.00034 -0.00080 -0.00045 2.71713 R7 2.65290 0.00053 -0.00056 0.00098 0.00042 2.65332 R8 2.91212 0.00045 -0.00008 0.00077 0.00069 2.91281 R9 2.07696 0.00039 0.00004 0.00067 0.00071 2.07768 R10 2.65593 -0.00022 -0.00001 0.00026 0.00025 2.65618 R11 2.85374 0.00026 0.00022 0.00165 0.00186 2.85560 R12 2.07201 0.00000 -0.00007 0.00018 0.00010 2.07212 R13 2.68867 -0.00091 -0.00014 -0.00436 -0.00450 2.68417 R14 2.04966 -0.00003 0.00000 -0.00020 -0.00019 2.04947 R15 2.70301 -0.00041 -0.00037 0.00065 0.00029 2.70329 R16 1.83663 0.00239 0.00012 0.00507 0.00519 1.84182 R17 1.83586 -0.00010 0.00000 -0.00022 -0.00023 1.83563 R18 2.54758 0.00062 0.00010 0.00434 0.00445 2.55202 R19 2.28774 -0.00049 -0.00003 -0.00152 -0.00155 2.28619 R20 2.71406 0.00008 0.00018 0.00309 0.00327 2.71733 R21 2.06281 0.00002 -0.00003 -0.00028 -0.00031 2.06249 R22 2.06559 0.00020 0.00001 0.00026 0.00027 2.06586 R23 2.06268 -0.00016 -0.00004 -0.00116 -0.00119 2.06148 R24 2.90150 0.00145 0.00035 0.00489 0.00524 2.90674 R25 2.07554 -0.00031 0.00006 -0.00113 -0.00107 2.07447 R26 2.70912 -0.00150 -0.00012 -0.00554 -0.00570 2.70342 R27 2.88990 0.00069 0.00019 0.00517 0.00536 2.89526 R28 2.92946 -0.00139 -0.00036 -0.00993 -0.01028 2.91918 R29 2.06119 -0.00005 -0.00002 -0.00061 -0.00063 2.06056 R30 2.65559 -0.00058 -0.00027 -0.00206 -0.00235 2.65324 R31 2.71543 -0.00082 0.00028 0.00248 0.00277 2.71819 R32 2.89409 0.00062 0.00041 0.00994 0.01037 2.90446 R33 2.07548 -0.00016 -0.00006 -0.00094 -0.00100 2.07448 R34 2.68103 -0.00108 -0.00020 -0.00541 -0.00561 2.67542 R35 2.95994 -0.00057 -0.00054 -0.00574 -0.00624 2.95369 R36 2.07579 0.00012 -0.00008 -0.00088 -0.00096 2.07483 R37 2.66755 0.00066 0.00008 0.00306 0.00314 2.67068 R38 2.06708 0.00005 0.00007 -0.00060 -0.00053 2.06655 R39 2.70307 -0.00003 0.00025 0.00513 0.00538 2.70845 R40 1.85542 -0.00117 -0.00011 -0.00310 -0.00321 1.85220 R41 1.83477 0.00054 0.00009 0.00273 0.00283 1.83760 R42 2.52225 -0.00261 -0.00031 -0.00669 -0.00700 2.51524 R43 2.29038 0.00224 0.00017 0.00293 0.00309 2.29348 R44 1.85907 0.00030 0.00011 0.00162 0.00173 1.86080 R45 2.90153 -0.00118 -0.00017 -0.00494 -0.00510 2.89643 R46 2.07460 0.00018 0.00002 0.00057 0.00059 2.07519 R47 2.69685 0.00035 0.00003 0.00124 0.00127 2.69812 R48 2.87292 0.00030 0.00005 0.00190 0.00195 2.87487 R49 2.93703 0.00045 -0.00011 -0.00153 -0.00164 2.93539 R50 2.06585 0.00013 0.00004 0.00057 0.00061 2.06646 R51 2.68976 0.00065 -0.00002 0.00215 0.00212 2.69188 R52 2.65802 0.00007 -0.00006 -0.00251 -0.00257 2.65545 R53 2.90497 0.00016 -0.00009 -0.00021 -0.00029 2.90468 R54 2.07543 0.00000 -0.00002 -0.00033 -0.00035 2.07508 R55 2.67592 -0.00023 0.00000 -0.00072 -0.00072 2.67520 R56 2.97630 -0.00062 0.00013 0.00035 0.00049 2.97679 R57 2.06539 0.00014 0.00001 -0.00004 -0.00003 2.06537 R58 2.70242 -0.00093 -0.00003 -0.00201 -0.00203 2.70038 R59 2.05583 0.00016 -0.00005 -0.00073 -0.00078 2.05505 R60 2.70527 0.00020 -0.00008 -0.00138 -0.00146 2.70381 R61 1.84205 -0.00034 -0.00012 -0.00070 -0.00081 1.84124 R62 1.84745 -0.00030 0.00009 0.00031 0.00041 1.84786 R63 2.52028 0.00032 -0.00036 -0.00161 -0.00198 2.51831 R64 2.29782 0.00013 0.00012 0.00088 0.00099 2.29881 R65 2.73254 -0.00023 0.00010 -0.00052 -0.00042 2.73212 R66 2.05802 0.00004 -0.00005 -0.00038 -0.00043 2.05759 R67 2.06354 0.00002 -0.00005 -0.00025 -0.00030 2.06325 R68 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0.63300 D213 2.76332 -0.00072 0.00623 -0.00483 0.00139 2.76471 D214 -1.47764 -0.00030 0.00601 -0.00443 0.00160 -1.47604 D215 -0.73614 0.00024 -0.00648 -0.00199 -0.00850 -0.74463 D216 1.29533 0.00015 -0.00713 -0.00637 -0.01352 1.28181 D217 -2.98406 0.00020 -0.00735 -0.00553 -0.01290 -2.99696 D218 1.35173 0.00010 -0.00659 0.00611 -0.00049 1.35124 D219 -2.89999 0.00001 -0.00723 0.00173 -0.00552 -2.90551 D220 -0.89619 0.00006 -0.00745 0.00256 -0.00490 -0.90109 D221 -2.83093 0.00008 -0.00754 -0.00367 -0.01121 -2.84214 D222 -0.79946 -0.00001 -0.00818 -0.00805 -0.01624 -0.81570 D223 1.20434 0.00004 -0.00841 -0.00721 -0.01561 1.18872 D224 -2.67679 -0.00091 0.01475 -0.12376 -0.10898 -2.78577 D225 -0.56323 -0.00067 0.01485 -0.12007 -0.10527 -0.66850 D226 1.53017 -0.00059 0.01413 -0.12363 -0.10948 1.42070 D227 -1.02864 -0.00019 0.00175 -0.01148 -0.00975 -1.03839 D228 1.05770 -0.00003 0.00184 -0.00609 -0.00429 1.05340 D229 -3.13681 -0.00018 0.00150 -0.00838 -0.00691 3.13947 D230 -3.06071 -0.00014 0.00178 -0.01124 -0.00947 -3.07018 D231 -0.97438 0.00002 0.00186 -0.00585 -0.00401 -0.97839 D232 1.11430 -0.00013 0.00152 -0.00814 -0.00663 1.10768 D233 1.18593 0.00008 0.00184 -0.00829 -0.00646 1.17947 D234 -3.01092 0.00024 0.00192 -0.00289 -0.00100 -3.01192 D235 -0.92224 0.00010 0.00158 -0.00519 -0.00361 -0.92585 D236 1.03856 0.00025 0.00076 0.03105 0.03179 1.07035 D237 -1.17661 0.00009 0.00077 0.02857 0.02936 -1.14725 D238 3.05706 0.00032 0.00100 0.03369 0.03468 3.09174 D239 3.11894 -0.00043 0.00009 -0.00064 -0.00057 3.11837 D240 -0.01192 0.00032 -0.00123 -0.01082 -0.01203 -0.02395 D241 -0.96521 -0.00003 0.00049 -0.00610 -0.00561 -0.97082 D242 1.14441 -0.00006 0.00043 -0.00722 -0.00679 1.13762 D243 -3.05740 -0.00003 0.00046 -0.00603 -0.00556 -3.06296 Item Value Threshold Converged? Maximum Force 0.004169 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.692541 0.001800 NO RMS Displacement 0.123666 0.001200 NO Predicted change in Energy=-1.199837D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:20:06 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.218609 -0.339142 -0.504034 2 6 0 5.783866 -0.263787 1.383050 3 6 0 6.566360 0.957541 1.874197 4 6 0 6.883408 1.858316 0.664250 5 6 0 7.361474 0.996570 -0.481316 6 1 0 7.523376 0.588812 2.270390 7 1 0 5.969690 2.391381 0.375611 8 1 0 7.851096 1.477239 -1.321219 9 1 0 5.536587 -0.938377 2.207600 10 8 0 6.564866 -1.059511 0.475168 11 8 0 4.622571 0.204377 0.747717 12 8 0 5.917943 1.601224 2.942333 13 1 0 4.952444 1.540588 2.823690 14 8 0 7.815040 2.885013 0.973268 15 1 0 8.650537 2.459547 1.227217 16 6 0 7.728812 -1.149617 -1.667496 17 8 0 8.085737 -2.439271 -1.485370 18 8 0 7.796318 -0.665579 -2.774189 19 6 0 8.423078 -2.996831 -0.203561 20 1 0 9.096941 -3.826355 -0.424935 21 1 0 8.937443 -2.269230 0.429785 22 1 0 7.532296 -3.362793 0.308900 23 6 0 2.205407 -0.049437 1.013195 24 6 0 1.248251 -0.214054 -1.215295 25 6 0 2.024489 -1.549317 -1.243951 26 6 0 3.476315 -1.260040 -0.830668 27 6 0 3.536904 -0.720287 0.634955 28 1 0 1.565197 -0.848832 1.408395 29 1 0 2.032212 -1.906257 -2.282041 30 1 0 4.052199 -2.193362 -0.883284 31 1 0 3.702694 -1.555236 1.321448 32 1 0 1.522013 0.364840 -2.097855 33 8 0 1.563958 0.578937 -0.100481 34 8 0 -0.173933 -0.376911 -1.356285 35 8 0 1.501326 -2.526160 -0.362763 36 1 0 0.691702 -2.892406 -0.776352 37 8 0 3.955701 -0.304606 -1.755142 38 1 0 4.767989 0.084471 -1.388541 39 6 0 2.313671 1.020181 2.104772 40 8 0 1.426563 2.010280 2.038956 41 8 0 3.150005 0.957296 2.982012 42 6 0 -2.170364 0.363466 -0.298469 43 6 0 -3.795185 -1.190907 -1.046114 44 6 0 -3.063939 -2.172379 -0.089633 45 6 0 -1.535026 -2.089879 -0.224754 46 6 0 -0.991583 -0.611504 -0.202758 47 1 0 -2.731998 0.329522 0.644575 48 1 0 -3.366809 -3.190597 -0.367642 49 1 0 -1.120154 -2.638962 0.624314 50 1 0 -0.437915 -0.413978 0.712151 51 1 0 -4.013249 -1.669343 -2.004936 52 8 0 -3.003129 -0.055020 -1.380106 53 8 0 -4.982048 -0.788000 -0.410808 54 8 0 -3.370912 -1.909758 1.267156 55 1 0 -4.338254 -1.996099 1.345491 56 8 0 -1.113237 -2.761788 -1.413291 57 1 0 -0.887066 -2.050920 -2.045506 58 6 0 -1.706068 1.800876 -0.479238 59 8 0 -2.383432 2.459402 -1.419147 60 8 0 -0.838130 2.297099 0.213776 61 6 0 -2.016844 3.845587 -1.604533 62 1 0 -2.673913 4.210967 -2.392129 63 1 0 -2.171034 4.402739 -0.678313 64 1 0 -0.969364 3.918592 -1.904060 65 6 0 -7.418985 -0.769689 -0.307791 66 6 0 -7.151236 1.540300 0.272843 67 6 0 -6.209143 1.853103 -0.924889 68 6 0 -6.210581 0.697569 -1.934454 69 6 0 -6.154426 -0.658447 -1.220699 70 1 0 -8.158441 -1.373455 -0.846519 71 1 0 -5.188490 2.003002 -0.547465 72 1 0 -7.168883 0.733491 -2.465112 73 1 0 -6.158755 -1.465122 -1.962669 74 1 0 -6.572986 1.214352 1.144560 75 8 0 -8.052060 0.472982 -0.096401 76 8 0 -7.897820 2.633013 0.647301 77 1 0 -8.117160 3.106138 -0.178213 78 8 0 -6.655472 3.046866 -1.564033 79 1 0 -6.277895 3.035108 -2.460518 80 8 0 -5.217989 0.886857 -2.928352 81 1 0 -4.345149 0.907060 -2.486049 82 6 0 -7.120420 -1.559996 0.980424 83 8 0 -7.592099 -0.954430 2.073420 84 8 0 -6.519457 -2.617751 0.987490 85 1 0 0.847271 1.930944 1.246652 86 6 0 -7.377233 -1.649678 3.317584 87 1 0 -7.790127 -2.659280 3.264371 88 1 0 -6.308613 -1.709212 3.540760 89 1 0 -7.892632 -1.056018 4.071423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1324764 0.0222694 0.0216886 Leave Link 202 at Thu Mar 27 13:20:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7777.5218856991 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:20:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 732 736 742 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:20:09 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:20:09 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.000180 0.008575 -0.003115 Rot= 1.000000 -0.000795 -0.000105 -0.000446 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86004615220 Leave Link 401 at Thu Mar 27 13:20:15 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.91401599632 DIIS: error= 3.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91401599632 IErMin= 1 ErrMin= 3.69D-03 ErrMax= 3.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-02 BMatP= 3.14D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.348 Goal= None Shift= 0.000 GapD= 1.348 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.54D-04 MaxDP=2.05D-02 OVMax= 2.53D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.53D-04 CP: 9.99D-01 E= -2856.96790301818 Delta-E= -0.053887021862 Rises=F Damp=F DIIS: error= 5.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96790301818 IErMin= 2 ErrMin= 5.14D-04 ErrMax= 5.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-04 BMatP= 3.14D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 Coeff-Com: -0.465D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.462D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.05D-05 MaxDP=5.86D-03 DE=-5.39D-02 OVMax= 7.54D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.63D-05 CP: 9.99D-01 1.07D+00 E= -2856.96773979445 Delta-E= 0.000163223729 Rises=F Damp=F DIIS: error= 8.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96790301818 IErMin= 2 ErrMin= 5.14D-04 ErrMax= 8.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 6.54D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: -0.453D-01 0.645D+00 0.401D+00 Coeff-En: 0.000D+00 0.559D+00 0.441D+00 Coeff: -0.113D-01 0.580D+00 0.431D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.60D-05 MaxDP=5.09D-03 DE= 1.63D-04 OVMax= 7.62D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.16D-05 CP: 9.99D-01 1.08D+00 3.91D-01 E= -2856.96862432892 Delta-E= -0.000884534467 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96862432892 IErMin= 4 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 6.54D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.179D-01 0.208D+00 0.260D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.600D-01 0.940D+00 Coeff: -0.178D-01 0.207D+00 0.260D+00 0.551D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=1.67D-03 DE=-8.85D-04 OVMax= 3.00D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.27D-06 CP: 9.99D-01 1.09D+00 4.99D-01 6.88D-01 E= -2856.96869897180 Delta-E= -0.000074642880 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96869897180 IErMin= 5 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.561D-02 0.506D-01 0.120D+00 0.375D+00 0.460D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.707D-01 0.929D+00 Coeff: -0.560D-02 0.505D-01 0.120D+00 0.375D+00 0.461D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=6.76D-04 DE=-7.46D-05 OVMax= 7.79D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96861538698 Delta-E= 0.000083584817 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96861538698 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 7.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=6.76D-04 DE= 8.36D-05 OVMax= 3.97D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 E= -2856.96862039748 Delta-E= -0.000005010495 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96862039748 IErMin= 2 ErrMin= 4.46D-05 ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D+00 0.732D+00 Coeff: 0.268D+00 0.732D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=5.69D-04 DE=-5.01D-06 OVMax= 6.79D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 9.93D-01 E= -2856.96861919425 Delta-E= 0.000001203225 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96862039748 IErMin= 2 ErrMin= 4.46D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02 0.570D+00 0.428D+00 Coeff: 0.249D-02 0.570D+00 0.428D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=3.66D-04 DE= 1.20D-06 OVMax= 4.82D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.75D-07 CP: 1.00D+00 1.01D+00 4.48D-01 E= -2856.96862200810 Delta-E= -0.000002813844 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96862200810 IErMin= 4 ErrMin= 8.56D-06 ErrMax= 8.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.335D+00 0.265D+00 0.404D+00 Coeff: -0.508D-02 0.335D+00 0.265D+00 0.404D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=3.71D-05 DE=-2.81D-06 OVMax= 7.00D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.01D+00 4.48D-01 4.94D-01 E= -2856.96862206604 Delta-E= -0.000000057940 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96862206604 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 7.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02 0.138D+00 0.111D+00 0.210D+00 0.544D+00 Coeff: -0.276D-02 0.138D+00 0.111D+00 0.210D+00 0.544D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=7.58D-06 DE=-5.79D-08 OVMax= 9.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 1.00D+00 1.01D+00 4.47D-01 5.00D-01 7.71D-01 E= -2856.96862206826 Delta-E= -0.000000002219 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96862206826 IErMin= 6 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-03 0.288D-01 0.236D-01 0.540D-01 0.243D+00 0.651D+00 Coeff: -0.734D-03 0.288D-01 0.236D-01 0.540D-01 0.243D+00 0.651D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.83D-06 DE=-2.22D-09 OVMax= 2.23D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.01D+00 4.48D-01 5.06D-01 8.03D-01 CP: 8.62D-01 E= -2856.96862206805 Delta-E= 0.000000000206 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96862206826 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-04-0.111D-02-0.560D-03 0.436D-02 0.727D-01 0.387D+00 Coeff-Com: 0.538D+00 Coeff: -0.760D-04-0.111D-02-0.560D-03 0.436D-02 0.727D-01 0.387D+00 Coeff: 0.538D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.94D-09 MaxDP=1.37D-06 DE= 2.06D-10 OVMax= 1.62D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.17D-09 CP: 1.00D+00 1.01D+00 4.48D-01 5.08D-01 8.19D-01 CP: 9.06D-01 6.53D-01 E= -2856.96862206791 Delta-E= 0.000000000140 Rises=F Damp=F DIIS: error= 9.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96862206826 IErMin= 8 ErrMin= 9.62D-08 ErrMax= 9.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-12 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-04-0.517D-02-0.401D-02-0.542D-02 0.114D-01 0.158D+00 Coeff-Com: 0.354D+00 0.491D+00 Coeff: 0.617D-04-0.517D-02-0.401D-02-0.542D-02 0.114D-01 0.158D+00 Coeff: 0.354D+00 0.491D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=4.59D-07 DE= 1.40D-10 OVMax= 5.07D-07 SCF Done: E(RB3LYP) = -2856.96862207 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832478581363D+03 PE=-2.224641729358D+04 EE= 8.779448204446D+03 Leave Link 502 at Thu Mar 27 13:23:34 2014, MaxMem= 1048576000 cpu: 1590.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:23:35 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:23:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:24:30 2014, MaxMem= 1048576000 cpu: 436.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.78365344D+00-1.56252589D+00-2.40863900D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001272331 0.000895791 -0.000568194 2 6 0.002381202 0.000144678 -0.000431796 3 6 -0.001686155 0.000825186 0.002677010 4 6 -0.000085055 0.000374384 0.000299419 5 6 -0.000054422 -0.000619788 0.000414909 6 1 0.000437768 -0.000840559 -0.000254454 7 1 0.000062367 0.000282820 0.000199124 8 1 -0.000003723 0.000040790 -0.000076876 9 1 -0.000041536 -0.000085217 0.000046219 10 8 -0.000757767 -0.000223419 0.000223182 11 8 -0.000633531 -0.001978586 0.000166662 12 8 0.003950754 -0.000406095 -0.002257202 13 1 -0.001629307 0.000716366 -0.000209294 14 8 0.000245274 0.000118613 -0.000514784 15 1 -0.000119774 -0.000065624 0.000300713 16 6 -0.001930868 -0.000012802 0.000051256 17 8 0.000504921 -0.000282824 0.000613211 18 8 0.000823441 -0.000030173 -0.000022286 19 6 -0.000138751 0.000693593 -0.000805442 20 1 0.000123701 -0.000124213 0.000140041 21 1 -0.000010007 0.000136928 0.000132471 22 1 -0.000268298 -0.000039348 0.000058617 23 6 -0.001271879 -0.000891085 0.000769997 24 6 -0.000581171 -0.000169620 -0.001507349 25 6 0.002288031 0.001903552 0.001082226 26 6 -0.001207893 0.000324675 -0.000291614 27 6 0.000417537 0.001155947 -0.001282974 28 1 -0.000118344 -0.000279135 0.000122997 29 1 -0.000734963 -0.000425337 -0.000147310 30 1 0.000532947 -0.000205961 -0.000239746 31 1 -0.000434614 0.000093031 0.000480440 32 1 0.000044070 0.000514475 0.000124314 33 8 0.000054841 0.000041231 0.000575860 34 8 0.000247841 -0.000420559 0.000607970 35 8 -0.000468041 -0.000880938 0.000224021 36 1 -0.000052606 -0.000104734 -0.000236898 37 8 -0.000270320 -0.001792940 -0.000956525 38 1 -0.001180413 0.000453999 0.000601918 39 6 0.001973796 0.004288574 -0.004554043 40 8 0.000337870 -0.001697122 0.001286846 41 8 -0.003015912 -0.001791783 0.003314683 42 6 -0.000678802 -0.000191238 0.000296144 43 6 0.000176372 0.000042635 0.000545283 44 6 -0.000430171 0.000314612 -0.000476997 45 6 0.000062501 -0.000360827 0.000229165 46 6 0.000765252 -0.000082125 -0.001427309 47 1 -0.000245516 0.000026578 0.000063896 48 1 0.000094679 -0.000218064 0.000140662 49 1 0.000060227 -0.000096508 0.000097886 50 1 0.000131788 0.000007271 0.000280849 51 1 -0.000026359 0.000132318 -0.000152077 52 8 -0.000007126 0.000042869 -0.000214633 53 8 0.000148308 0.000319110 -0.000290662 54 8 0.000552847 0.000063930 0.000261975 55 1 -0.000229380 -0.000128857 -0.000010479 56 8 0.000875294 0.001393197 0.000371823 57 1 -0.000127748 -0.000538741 0.000057402 58 6 0.001796669 -0.000746248 0.000842081 59 8 -0.000770040 0.000973213 -0.000533270 60 8 -0.001071422 0.000067326 -0.000283749 61 6 0.000111388 -0.000366403 0.000256848 62 1 0.000001468 0.000137023 -0.000201517 63 1 0.000036881 0.000113548 0.000124424 64 1 0.000057119 0.000043732 -0.000058711 65 6 -0.001290223 -0.000582420 -0.000778210 66 6 -0.000316663 0.001377083 -0.000867263 67 6 0.000979565 -0.000065992 -0.000446448 68 6 -0.000933481 -0.000055055 -0.000061394 69 6 0.000275868 -0.000426464 -0.000005216 70 1 -0.000121262 -0.000016759 -0.000464056 71 1 0.000202725 -0.000407106 0.000411554 72 1 0.000209435 0.000421163 0.000043712 73 1 -0.000194278 -0.000153968 -0.000026432 74 1 -0.000009682 0.000300444 -0.000438264 75 8 0.000257925 -0.000184775 0.000548141 76 8 -0.000941895 -0.000303086 -0.001285668 77 1 0.000993644 0.000850400 0.001572063 78 8 -0.001384099 -0.001001237 0.000370997 79 1 -0.000172411 -0.000456362 0.000658620 80 8 0.000557321 0.000044818 0.000264745 81 1 0.000012849 -0.000473070 0.000095942 82 6 0.004085248 0.002445248 0.000119313 83 8 -0.001178732 -0.000612405 0.000234507 84 8 -0.001300141 -0.001115360 0.000091326 85 1 0.000035798 -0.000150532 -0.000111914 86 6 -0.000040043 0.000054412 -0.000174355 87 1 -0.000060181 -0.000097387 0.000116553 88 1 0.000122728 -0.000022761 -0.000014535 89 1 -0.000077586 0.000046049 0.000069929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554043 RMS 0.000913977 Leave Link 716 at Thu Mar 27 13:24:30 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003371540 RMS 0.000703546 Search for a local minimum. Step number 43 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70355D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 DE= -7.77D-04 DEPred=-1.20D-03 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 1.5257D+00 1.3677D+00 Trust test= 6.47D-01 RLast= 4.56D-01 DXMaxT set to 1.37D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 ITU= 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 ITU= -1 1 0 Eigenvalues --- 0.00114 0.00239 0.00279 0.00369 0.00424 Eigenvalues --- 0.00487 0.00565 0.00594 0.00632 0.00730 Eigenvalues --- 0.00854 0.00862 0.00994 0.01030 0.01062 Eigenvalues --- 0.01146 0.01235 0.01276 0.01296 0.01373 Eigenvalues --- 0.01424 0.01433 0.01503 0.01513 0.01555 Eigenvalues --- 0.01556 0.01621 0.01654 0.01721 0.01882 Eigenvalues --- 0.01985 0.02100 0.02189 0.02213 0.02231 Eigenvalues --- 0.02344 0.02605 0.02997 0.03039 0.03096 Eigenvalues --- 0.03338 0.03409 0.03563 0.03753 0.03781 Eigenvalues --- 0.03821 0.04096 0.04279 0.04352 0.04480 Eigenvalues --- 0.04522 0.04589 0.04641 0.04792 0.04830 Eigenvalues --- 0.04877 0.04962 0.05023 0.05106 0.05150 Eigenvalues --- 0.05173 0.05231 0.05297 0.05325 0.05364 Eigenvalues --- 0.05439 0.05479 0.05631 0.05726 0.05836 Eigenvalues --- 0.05891 0.05978 0.06163 0.06397 0.06483 Eigenvalues --- 0.06566 0.06606 0.06702 0.06780 0.06919 Eigenvalues --- 0.07049 0.07111 0.07262 0.07383 0.07484 Eigenvalues --- 0.07542 0.07606 0.07683 0.07744 0.07996 Eigenvalues --- 0.08233 0.08798 0.09100 0.09303 0.09473 Eigenvalues --- 0.09707 0.10087 0.10115 0.10234 0.10279 Eigenvalues --- 0.10470 0.10694 0.10719 0.10727 0.11513 Eigenvalues --- 0.11707 0.11894 0.12929 0.12973 0.13301 Eigenvalues --- 0.14830 0.15540 0.15683 0.15709 0.15892 Eigenvalues --- 0.15957 0.15989 0.15992 0.16000 0.16001 Eigenvalues --- 0.16005 0.16013 0.16018 0.16039 0.16061 Eigenvalues --- 0.16094 0.16137 0.16164 0.16259 0.16310 Eigenvalues --- 0.16424 0.16938 0.17179 0.17619 0.17835 Eigenvalues --- 0.18045 0.18334 0.18608 0.18770 0.19022 Eigenvalues --- 0.19098 0.19586 0.20060 0.20401 0.20741 Eigenvalues --- 0.21273 0.21452 0.21988 0.22677 0.23168 Eigenvalues --- 0.23515 0.23680 0.24070 0.24669 0.24973 Eigenvalues --- 0.25007 0.25023 0.25055 0.25117 0.25278 Eigenvalues --- 0.25338 0.25997 0.26106 0.26476 0.26705 Eigenvalues --- 0.26899 0.27047 0.27449 0.27494 0.27665 Eigenvalues --- 0.27838 0.27913 0.28137 0.28611 0.28867 Eigenvalues --- 0.29264 0.29682 0.30311 0.30360 0.30424 Eigenvalues --- 0.30491 0.30502 0.30580 0.30624 0.30720 Eigenvalues --- 0.30747 0.30801 0.30876 0.30974 0.30982 Eigenvalues --- 0.31040 0.31049 0.31069 0.31126 0.31267 Eigenvalues --- 0.31519 0.31614 0.31666 0.31778 0.31796 Eigenvalues --- 0.31816 0.31891 0.31941 0.31953 0.31957 Eigenvalues --- 0.32092 0.32361 0.33226 0.33436 0.33699 Eigenvalues --- 0.34197 0.34494 0.37595 0.38029 0.38687 Eigenvalues --- 0.39368 0.39978 0.40387 0.40686 0.40738 Eigenvalues --- 0.40936 0.41354 0.41564 0.41587 0.41806 Eigenvalues --- 0.41974 0.42622 0.43070 0.43363 0.43535 Eigenvalues --- 0.43852 0.43859 0.43939 0.44318 0.44968 Eigenvalues --- 0.45520 0.46086 0.46719 0.48284 0.51673 Eigenvalues --- 0.52270 0.52442 0.52802 0.53378 0.53402 Eigenvalues --- 0.53601 0.53793 0.53893 0.54047 0.54138 Eigenvalues --- 0.54251 0.54262 0.54952 0.55613 0.60206 Eigenvalues --- 0.63182 0.70065 0.88192 0.89119 0.90300 Eigenvalues --- 0.90739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 RFO step: Lambda=-5.72534355D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 7.77D-04 SmlDif= 1.00D-05 RMS Error= 0.2223199194D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.75180 0.24820 Iteration 1 RMS(Cart)= 0.11939059 RMS(Int)= 0.00288867 Iteration 2 RMS(Cart)= 0.00519408 RMS(Int)= 0.00003989 Iteration 3 RMS(Cart)= 0.00001404 RMS(Int)= 0.00003912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003912 ITry= 1 IFail=0 DXMaxC= 5.29D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53889 -0.00078 0.00025 -0.00284 -0.00258 2.53631 R2 2.60833 0.00039 -0.00072 0.00328 0.00257 2.61090 R3 2.84767 -0.00062 0.00030 -0.00284 -0.00255 2.84513 R4 2.89391 0.00182 -0.00047 0.00456 0.00408 2.89799 R5 2.06673 0.00010 -0.00036 0.00184 0.00147 2.06820 R6 2.71713 -0.00058 0.00011 -0.00290 -0.00280 2.71433 R7 2.65332 0.00204 -0.00010 0.00663 0.00653 2.65985 R8 2.91281 0.00029 -0.00017 0.00084 0.00066 2.91347 R9 2.07768 0.00057 -0.00018 0.00122 0.00104 2.07871 R10 2.65618 -0.00280 -0.00006 -0.00404 -0.00410 2.65208 R11 2.85560 -0.00009 -0.00046 -0.00068 -0.00114 2.85446 R12 2.07212 0.00003 -0.00003 0.00113 0.00111 2.07322 R13 2.68417 0.00007 0.00112 -0.00445 -0.00333 2.68084 R14 2.04947 0.00008 0.00005 -0.00014 -0.00010 2.04937 R15 2.70329 0.00157 -0.00007 0.00657 0.00649 2.70979 R16 1.84182 0.00159 -0.00129 0.00505 0.00377 1.84559 R17 1.83563 0.00000 0.00006 -0.00026 -0.00020 1.83543 R18 2.55202 -0.00029 -0.00110 0.00601 0.00491 2.55693 R19 2.28619 0.00005 0.00038 -0.00197 -0.00159 2.28460 R20 2.71733 -0.00074 -0.00081 0.00277 0.00196 2.71930 R21 2.06249 0.00014 0.00008 0.00016 0.00023 2.06273 R22 2.06586 0.00016 -0.00007 0.00027 0.00020 2.06606 R23 2.06148 0.00026 0.00030 -0.00065 -0.00035 2.06113 R24 2.90674 0.00234 -0.00130 0.00508 0.00376 2.91050 R25 2.07447 0.00032 0.00027 -0.00243 -0.00216 2.07231 R26 2.70342 0.00026 0.00142 -0.00673 -0.00528 2.69814 R27 2.89526 0.00036 -0.00133 0.00281 0.00148 2.89674 R28 2.91918 -0.00066 0.00255 -0.00706 -0.00451 2.91467 R29 2.06056 0.00018 0.00016 -0.00165 -0.00149 2.05907 R30 2.65324 0.00007 0.00058 -0.00223 -0.00163 2.65162 R31 2.71819 -0.00126 -0.00069 0.00338 0.00269 2.72088 R32 2.90446 -0.00215 -0.00257 0.00742 0.00485 2.90931 R33 2.07448 0.00027 0.00025 -0.00014 0.00011 2.07459 R34 2.67542 0.00087 0.00139 -0.00586 -0.00447 2.67095 R35 2.95369 0.00067 0.00155 -0.00332 -0.00181 2.95188 R36 2.07483 0.00047 0.00024 -0.00047 -0.00023 2.07460 R37 2.67068 -0.00117 -0.00078 0.00380 0.00302 2.67371 R38 2.06655 0.00016 0.00013 -0.00121 -0.00108 2.06547 R39 2.70845 -0.00066 -0.00133 0.00330 0.00197 2.71042 R40 1.85220 0.00018 0.00080 -0.00302 -0.00222 1.84998 R41 1.83760 -0.00058 -0.00070 0.00314 0.00244 1.84003 R42 2.51524 -0.00168 0.00174 -0.00586 -0.00412 2.51112 R43 2.29348 0.00041 -0.00077 0.00167 0.00090 2.29438 R44 1.86080 0.00008 -0.00043 0.00107 0.00064 1.86144 R45 2.89643 0.00048 0.00127 -0.00422 -0.00296 2.89347 R46 2.07519 0.00018 -0.00015 0.00106 0.00091 2.07610 R47 2.69812 0.00013 -0.00031 0.00235 0.00206 2.70018 R48 2.87487 0.00024 -0.00048 0.00269 0.00221 2.87707 R49 2.93539 0.00014 0.00041 -0.00027 0.00015 2.93554 R50 2.06646 0.00008 -0.00015 0.00054 0.00038 2.06684 R51 2.69188 0.00014 -0.00053 0.00418 0.00368 2.69556 R52 2.65545 0.00000 0.00064 -0.00297 -0.00233 2.65312 R53 2.90468 0.00006 0.00007 -0.00095 -0.00089 2.90379 R54 2.07508 0.00014 0.00009 -0.00015 -0.00006 2.07502 R55 2.67520 0.00016 0.00018 -0.00171 -0.00153 2.67367 R56 2.97679 -0.00091 -0.00012 0.00086 0.00071 2.97750 R57 2.06537 0.00015 0.00001 -0.00021 -0.00020 2.06516 R58 2.70038 -0.00054 0.00050 -0.00207 -0.00157 2.69882 R59 2.05505 0.00031 0.00019 0.00004 0.00023 2.05528 R60 2.70381 0.00020 0.00036 -0.00074 -0.00038 2.70344 R61 1.84124 0.00024 0.00020 -0.00036 -0.00016 1.84108 R62 1.84786 -0.00046 -0.00010 -0.00073 -0.00083 1.84703 R63 2.51831 0.00103 0.00049 0.00219 0.00268 2.52099 R64 2.29881 -0.00090 -0.00025 -0.00053 -0.00078 2.29803 R65 2.73212 -0.00004 0.00010 -0.00201 -0.00191 2.73021 R66 2.05759 0.00019 0.00011 0.00020 0.00030 2.05790 R67 2.06325 0.00015 0.00007 0.00028 0.00035 2.06360 R68 2.06340 0.00007 0.00007 -0.00010 -0.00003 2.06338 R69 2.95480 -0.00021 0.00005 -0.00332 -0.00329 2.95151 R70 2.07143 0.00032 -0.00021 0.00177 0.00156 2.07300 R71 2.66559 0.00058 0.00056 -0.00347 -0.00289 2.66270 R72 2.91117 0.00032 0.00042 -0.00188 -0.00146 2.90971 R73 2.93969 -0.00113 -0.00221 0.00043 -0.00175 2.93794 R74 2.07053 -0.00044 -0.00007 0.00034 0.00027 2.07080 R75 2.72998 0.00021 -0.00174 0.01062 0.00887 2.73885 R76 2.59906 0.00048 0.00116 -0.00717 -0.00600 2.59306 R77 2.89966 -0.00026 0.00033 0.00080 0.00114 2.90079 R78 2.07582 0.00027 0.00124 -0.00507 -0.00383 2.07199 R79 2.69429 -0.00120 -0.00344 0.01659 0.01315 2.70744 R80 2.89774 -0.00057 -0.00086 0.00507 0.00417 2.90192 R81 2.07115 -0.00019 0.00000 -0.00090 -0.00090 2.07026 R82 2.67842 0.00009 0.00103 -0.00360 -0.00257 2.67585 R83 2.07118 0.00013 0.00001 0.00007 0.00008 2.07126 R84 1.84520 -0.00114 -0.00165 0.00709 0.00544 1.85064 R85 1.83837 -0.00067 0.00019 -0.00362 -0.00343 1.83494 R86 1.84951 0.00004 -0.00014 0.00050 0.00036 1.84987 R87 2.52392 0.00036 -0.00038 0.00132 0.00095 2.52487 R88 2.29899 0.00033 0.00012 0.00089 0.00102 2.30001 R89 2.72375 0.00000 0.00021 -0.00139 -0.00118 2.72257 R90 2.06371 0.00010 0.00001 0.00032 0.00032 2.06403 R91 2.06603 0.00012 0.00006 -0.00007 -0.00001 2.06602 R92 2.05828 0.00011 0.00005 0.00001 0.00006 2.05834 A1 2.16185 0.00015 0.00000 0.00024 0.00021 2.16207 A2 2.10803 0.00076 -0.00028 0.00195 0.00167 2.10970 A3 2.01241 -0.00088 0.00027 -0.00197 -0.00170 2.01071 A4 1.94514 0.00010 0.00093 -0.00597 -0.00499 1.94015 A5 1.94585 -0.00113 -0.00165 0.00585 0.00406 1.94991 A6 1.87740 0.00337 -0.00149 0.01974 0.01821 1.89561 A7 1.83124 0.00034 0.00184 -0.01003 -0.00819 1.82305 A8 1.93886 -0.00121 0.00041 -0.01238 -0.01196 1.92690 A9 1.92631 -0.00167 0.00001 0.00180 0.00168 1.92799 A10 1.89591 0.00037 0.00113 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D83 -2.38710 -0.00037 -0.00538 -0.02647 -0.03187 -2.41897 D84 1.94254 -0.00147 -0.00630 -0.02272 -0.02906 1.91349 D85 1.52042 -0.00025 -0.00026 0.00791 0.00762 1.52804 D86 -2.71684 0.00008 -0.00034 0.01258 0.01223 -2.70461 D87 -0.72597 0.00066 -0.00050 0.00980 0.00933 -0.71664 D88 1.09846 -0.00006 -0.00007 0.01010 0.00998 1.10844 D89 -3.10386 -0.00006 -0.00123 0.02275 0.02149 -3.08237 D90 -1.01248 -0.00055 -0.00180 0.02355 0.02173 -0.99075 D91 3.12320 0.00010 -0.00013 0.00862 0.00846 3.13165 D92 -1.07912 0.00010 -0.00129 0.02127 0.01997 -1.05916 D93 1.01225 -0.00040 -0.00186 0.02207 0.02020 1.03246 D94 -1.05129 -0.00017 -0.00150 0.01268 0.01116 -1.04013 D95 1.02958 -0.00017 -0.00266 0.02533 0.02267 1.05225 D96 3.12096 -0.00066 -0.00323 0.02613 0.02291 -3.13932 D97 1.33515 -0.00019 -0.00332 0.00511 0.00183 1.33698 D98 -2.85930 0.00023 -0.00278 0.00425 0.00144 -2.85786 D99 -0.78940 0.00023 -0.00238 0.00589 0.00350 -0.78590 D100 -2.57144 -0.00143 -0.00183 -0.02698 -0.02881 -2.60025 D101 -0.44274 0.00071 0.00176 -0.03155 -0.02978 -0.47252 D102 1.62891 -0.00011 -0.00115 -0.02944 -0.03060 1.59831 D103 1.62806 -0.00164 -0.00161 -0.03706 -0.03868 1.58938 D104 -2.52642 0.00050 0.00198 -0.04163 -0.03965 -2.56607 D105 -0.45477 -0.00032 -0.00093 -0.03952 -0.04047 -0.49524 D106 -0.52106 -0.00189 -0.00207 -0.03542 -0.03748 -0.55854 D107 1.60764 0.00025 0.00152 -0.03999 -0.03846 1.56919 D108 -2.60389 -0.00057 -0.00139 -0.03788 -0.03927 -2.64317 D109 2.86997 -0.00028 0.04051 -0.22461 -0.18412 2.68584 D110 0.76811 -0.00095 0.04050 -0.21649 -0.17595 0.59216 D111 -1.35206 -0.00092 0.04041 -0.22015 -0.17975 -1.53181 D112 2.29910 0.00131 0.00207 0.00470 0.00682 2.30592 D113 -1.91977 0.00156 0.00224 0.00511 0.00731 -1.91246 D114 0.22742 0.00080 0.00281 0.00579 0.00859 0.23601 D115 -0.05586 -0.00155 -0.01238 0.06073 0.04833 -0.00752 D116 3.09854 0.00154 -0.00351 0.07613 0.07263 -3.11202 D117 -2.98361 -0.00054 0.00028 0.01322 0.01349 -2.97012 D118 1.22941 -0.00013 -0.00080 0.01368 0.01288 1.24229 D119 -0.89225 0.00014 0.00108 0.00762 0.00870 -0.88355 D120 1.21567 -0.00048 0.00040 0.01595 0.01636 1.23203 D121 -0.85449 -0.00007 -0.00069 0.01642 0.01575 -0.83874 D122 -2.97615 0.00020 0.00119 0.01036 0.01157 -2.96458 D123 -0.93133 -0.00072 -0.00107 0.01809 0.01701 -0.91432 D124 -3.00150 -0.00031 -0.00215 0.01855 0.01640 -2.98509 D125 1.16003 -0.00004 -0.00027 0.01249 0.01223 1.17225 D126 1.32739 -0.00004 0.00246 -0.00263 -0.00019 1.32720 D127 -0.74091 -0.00011 0.00348 -0.00613 -0.00265 -0.74356 D128 -2.80304 -0.00012 0.00234 -0.00048 0.00184 -2.80120 D129 2.35467 0.00002 -0.00282 0.02364 0.02082 2.37548 D130 -0.83643 -0.00036 -0.00450 0.01864 0.01412 -0.82231 D131 -1.85580 0.00011 -0.00453 0.03065 0.02612 -1.82968 D132 1.23629 -0.00026 -0.00622 0.02564 0.01942 1.25571 D133 0.24141 0.00026 -0.00305 0.02175 0.01872 0.26014 D134 -2.94968 -0.00012 -0.00473 0.01675 0.01202 -2.93766 D135 1.58109 -0.00001 0.00333 -0.00985 -0.00651 1.57458 D136 -0.48070 0.00001 0.00367 -0.00919 -0.00552 -0.48622 D137 -2.60566 -0.00017 0.00307 -0.00838 -0.00531 -2.61097 D138 -0.46251 0.00012 0.00273 -0.00468 -0.00194 -0.46444 D139 -2.52430 0.00014 0.00308 -0.00402 -0.00095 -2.52524 D140 1.63393 -0.00004 0.00248 -0.00321 -0.00073 1.63320 D141 -2.58768 -0.00002 0.00322 -0.00469 -0.00145 -2.58913 D142 1.63372 0.00000 0.00357 -0.00403 -0.00046 1.63325 D143 -0.49124 -0.00018 0.00297 -0.00322 -0.00025 -0.49149 D144 -0.60232 -0.00020 -0.00313 -0.00314 -0.00627 -0.60859 D145 -2.70914 -0.00001 -0.00410 0.00322 -0.00087 -2.71001 D146 1.49473 0.00042 -0.00381 0.00379 -0.00001 1.49472 D147 -2.45216 0.00029 0.00128 0.03617 0.03742 -2.41474 D148 -0.33513 0.00036 0.00177 0.03799 0.03976 -0.29537 D149 1.67962 0.00006 0.00160 0.03546 0.03708 1.71669 D150 0.83479 -0.00008 -0.00107 0.01976 0.01867 0.85346 D151 2.92818 0.00005 -0.00056 0.01996 0.01938 2.94756 D152 -1.33163 0.00033 -0.00065 0.02007 0.01941 -1.31222 D153 2.89552 -0.00006 -0.00067 0.01624 0.01556 2.91108 D154 -1.29427 0.00007 -0.00016 0.01644 0.01627 -1.27801 D155 0.72910 0.00035 -0.00025 0.01655 0.01630 0.74540 D156 -1.31065 -0.00027 -0.00116 0.01755 0.01639 -1.29426 D157 0.78274 -0.00015 -0.00065 0.01774 0.01709 0.79984 D158 2.80612 0.00013 -0.00074 0.01785 0.01712 2.82324 D159 1.02391 0.00015 0.00032 0.02469 0.02504 1.04896 D160 -3.10756 0.00012 0.00024 0.02387 0.02409 -3.08347 D161 -1.06733 -0.00010 -0.00068 0.02686 0.02618 -1.04115 D162 -2.20672 -0.00023 -0.00180 -0.01880 -0.02059 -2.22731 D163 -0.17284 0.00012 -0.00002 -0.02402 -0.02404 -0.19688 D164 1.92986 0.00011 -0.00288 -0.01652 -0.01941 1.91045 D165 2.01181 -0.00024 -0.00266 -0.01749 -0.02013 1.99168 D166 -2.23750 0.00011 -0.00087 -0.02270 -0.02357 -2.26107 D167 -0.13480 0.00010 -0.00374 -0.01521 -0.01895 -0.15375 D168 -0.04591 0.00022 -0.00219 -0.02097 -0.02316 -0.06907 D169 1.98797 0.00057 -0.00041 -0.02619 -0.02661 1.96137 D170 -2.19251 0.00056 -0.00327 -0.01869 -0.02198 -2.21449 D171 1.83383 -0.00011 0.00221 -0.01484 -0.01266 1.82117 D172 -0.35812 -0.00020 0.00201 -0.00999 -0.00795 -0.36607 D173 -2.43625 0.00014 0.00247 -0.01476 -0.01229 -2.44854 D174 2.75355 0.00059 0.00562 -0.03340 -0.02768 2.72587 D175 -1.45067 0.00017 0.00435 -0.02080 -0.01656 -1.46723 D176 0.66436 0.00024 0.00542 -0.02760 -0.02218 0.64218 D177 3.10616 -0.00003 -0.00096 0.00649 0.00554 3.11171 D178 0.01516 0.00033 0.00081 0.01126 0.01205 0.02720 D179 -3.13172 -0.00009 -0.00004 -0.01844 -0.01848 3.13299 D180 -1.04462 0.00004 -0.00014 -0.01680 -0.01694 -1.06156 D181 1.06444 0.00001 -0.00009 -0.01730 -0.01740 1.04704 D182 -2.43091 -0.00026 -0.00370 0.04184 0.03811 -2.39280 D183 1.72848 0.00009 -0.00201 0.03244 0.03045 1.75893 D184 -0.35483 0.00002 -0.00328 0.03535 0.03208 -0.32275 D185 1.84546 -0.00031 -0.00444 0.03915 0.03477 1.88023 D186 -0.27833 0.00004 -0.00275 0.02975 0.02710 -0.25123 D187 -2.36164 -0.00002 -0.00402 0.03267 0.02873 -2.33291 D188 -0.43171 0.00000 -0.00328 0.04341 0.04013 -0.39158 D189 -2.55551 0.00035 -0.00159 0.03401 0.03247 -2.52304 D190 1.64436 0.00029 -0.00286 0.03693 0.03410 1.67847 D191 -0.83194 -0.00003 0.00252 -0.02046 -0.01795 -0.84989 D192 -2.86472 0.00001 0.00182 -0.02070 -0.01883 -2.88355 D193 1.41991 -0.00044 0.00035 -0.02250 -0.02212 1.39779 D194 2.32831 0.00074 -0.00589 0.07235 0.06645 2.39476 D195 -0.81257 -0.00080 -0.00869 0.04045 0.03171 -0.78086 D196 -1.93093 0.00065 -0.00569 0.07040 0.06473 -1.86620 D197 1.21138 -0.00089 -0.00848 0.03849 0.02999 1.24137 D198 0.06580 0.00082 -0.00442 0.07102 0.06664 0.13244 D199 -3.07508 -0.00072 -0.00721 0.03911 0.03190 -3.04318 D200 1.77199 -0.00004 -0.00337 -0.02574 -0.02911 1.74288 D201 -0.32648 -0.00012 -0.00138 -0.04639 -0.04777 -0.37425 D202 -2.40653 -0.00043 -0.00291 -0.03382 -0.03676 -2.44329 D203 -0.30564 0.00043 -0.00389 -0.01014 -0.01403 -0.31967 D204 -2.40411 0.00035 -0.00190 -0.03079 -0.03269 -2.43680 D205 1.79903 0.00004 -0.00344 -0.01822 -0.02168 1.77735 D206 -2.40778 -0.00032 -0.00663 -0.00593 -0.01256 -2.42033 D207 1.77695 -0.00041 -0.00464 -0.02658 -0.03122 1.74572 D208 -0.30311 -0.00071 -0.00617 -0.01401 -0.02021 -0.32331 D209 1.15892 -0.00060 0.00175 0.00536 0.00702 1.16594 D210 -0.94493 -0.00011 0.00297 0.01523 0.01810 -0.92683 D211 -2.98303 0.00013 0.00501 -0.00226 0.00269 -2.98033 D212 0.63300 -0.00080 0.00273 -0.10416 -0.10144 0.53156 D213 2.76471 -0.00089 -0.00035 -0.09429 -0.09466 2.67005 D214 -1.47604 -0.00084 -0.00040 -0.09330 -0.09366 -1.56970 D215 -0.74463 -0.00052 0.00211 0.02720 0.02939 -0.71525 D216 1.28181 -0.00024 0.00336 0.02972 0.03309 1.31490 D217 -2.99696 0.00003 0.00320 0.02912 0.03237 -2.96459 D218 1.35124 -0.00034 0.00012 0.04747 0.04765 1.39889 D219 -2.90551 -0.00005 0.00137 0.04999 0.05135 -2.85415 D220 -0.90109 0.00022 0.00122 0.04939 0.05063 -0.85046 D221 -2.84214 0.00054 0.00278 0.04712 0.04995 -2.79218 D222 -0.81570 0.00082 0.00403 0.04964 0.05366 -0.76204 D223 1.18872 0.00110 0.00388 0.04904 0.05294 1.24166 D224 -2.78577 -0.00009 0.02705 -0.09816 -0.07111 -2.85688 D225 -0.66850 0.00010 0.02613 -0.09630 -0.07014 -0.73865 D226 1.42070 0.00025 0.02717 -0.09090 -0.06376 1.35694 D227 -1.03839 -0.00025 0.00242 -0.04456 -0.04211 -1.08050 D228 1.05340 -0.00012 0.00107 -0.03798 -0.03687 1.01654 D229 3.13947 -0.00015 0.00171 -0.03896 -0.03724 3.10223 D230 -3.07018 -0.00005 0.00235 -0.04570 -0.04332 -3.11351 D231 -0.97839 0.00008 0.00100 -0.03913 -0.03807 -1.01646 D232 1.10768 0.00005 0.00164 -0.04011 -0.03845 1.06923 D233 1.17947 -0.00021 0.00160 -0.04466 -0.04305 1.13642 D234 -3.01192 -0.00008 0.00025 -0.03808 -0.03780 -3.04972 D235 -0.92585 -0.00012 0.00090 -0.03906 -0.03818 -0.96403 D236 1.07035 0.00023 -0.00789 0.05368 0.04571 1.11607 D237 -1.14725 0.00044 -0.00729 0.04969 0.04247 -1.10478 D238 3.09174 0.00014 -0.00861 0.05121 0.04261 3.13435 D239 3.11837 -0.00078 0.00014 -0.01930 -0.01909 3.09928 D240 -0.02395 0.00078 0.00299 0.01306 0.01598 -0.00797 D241 -0.97082 -0.00007 0.00139 -0.01822 -0.01682 -0.98765 D242 1.13762 -0.00002 0.00169 -0.01871 -0.01702 1.12060 D243 -3.06296 -0.00004 0.00138 -0.01756 -0.01618 -3.07914 Item Value Threshold Converged? Maximum Force 0.003372 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.528520 0.001800 NO RMS Displacement 0.119153 0.001200 NO Predicted change in Energy=-1.247636D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:24:30 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.220139 -0.394085 -0.471547 2 6 0 5.775444 -0.281492 1.412114 3 6 0 6.630374 0.877251 1.939552 4 6 0 7.032343 1.785878 0.760659 5 6 0 7.462469 0.924233 -0.403047 6 1 0 7.553556 0.428010 2.334440 7 1 0 6.165570 2.395279 0.476106 8 1 0 7.999049 1.393055 -1.220597 9 1 0 5.501651 -0.969305 2.218191 10 8 0 6.501577 -1.095382 0.477531 11 8 0 4.620981 0.250809 0.807948 12 8 0 6.023073 1.541023 3.016667 13 1 0 5.058678 1.603152 2.875556 14 8 0 8.031822 2.729361 1.111958 15 1 0 8.831046 2.235141 1.357605 16 6 0 7.686579 -1.205164 -1.651101 17 8 0 7.926345 -2.528653 -1.503826 18 8 0 7.849120 -0.690965 -2.733120 19 6 0 8.214875 -3.137412 -0.232270 20 1 0 8.839119 -4.001314 -0.467793 21 1 0 8.767018 -2.458894 0.423539 22 1 0 7.297288 -3.459525 0.261599 23 6 0 2.187186 0.012922 0.993917 24 6 0 1.272296 -0.115441 -1.252561 25 6 0 2.064637 -1.437725 -1.304368 26 6 0 3.505680 -1.140964 -0.851042 27 6 0 3.525879 -0.658537 0.634528 28 1 0 1.537327 -0.790743 1.360495 29 1 0 2.099735 -1.762026 -2.352614 30 1 0 4.105492 -2.056353 -0.937759 31 1 0 3.660357 -1.516892 1.297692 32 1 0 1.537666 0.486514 -2.121173 33 8 0 1.573888 0.658926 -0.121943 34 8 0 -0.148960 -0.293859 -1.398515 35 8 0 1.532327 -2.444186 -0.466869 36 1 0 0.738938 -2.806243 -0.911645 37 8 0 3.979025 -0.130183 -1.720587 38 1 0 4.669622 0.364152 -1.244345 39 6 0 2.265068 1.059110 2.111579 40 8 0 1.441038 2.095025 1.994790 41 8 0 3.007474 0.923903 3.062721 42 6 0 -2.153138 0.405379 -0.337556 43 6 0 -3.764558 -1.178388 -1.053426 44 6 0 -3.002200 -2.142546 -0.103521 45 6 0 -1.478326 -2.038264 -0.271219 46 6 0 -0.960565 -0.550386 -0.244095 47 1 0 -2.710048 0.371953 0.608863 48 1 0 -3.297292 -3.166046 -0.370150 49 1 0 -1.037051 -2.591176 0.561761 50 1 0 -0.406868 -0.345999 0.669435 51 1 0 -3.987229 -1.667924 -2.005798 52 8 0 -2.991854 -0.033030 -1.408083 53 8 0 -4.947078 -0.781615 -0.408950 54 8 0 -3.285564 -1.877143 1.257012 55 1 0 -4.246900 -2.000246 1.356302 56 8 0 -1.075601 -2.690861 -1.476021 57 1 0 -0.883383 -1.973240 -2.111158 58 6 0 -1.714032 1.849544 -0.536368 59 8 0 -2.430715 2.492900 -1.459490 60 8 0 -0.838906 2.368040 0.130066 61 6 0 -2.086326 3.880682 -1.666375 62 1 0 -2.759846 4.228321 -2.448310 63 1 0 -2.232680 4.447160 -0.744331 64 1 0 -1.044869 3.964516 -1.983500 65 6 0 -7.376445 -0.864812 -0.246813 66 6 0 -7.248579 1.476483 0.250498 67 6 0 -6.348847 1.801830 -0.974940 68 6 0 -6.269394 0.614827 -1.945012 69 6 0 -6.142232 -0.717799 -1.192622 70 1 0 -8.084272 -1.542334 -0.740083 71 1 0 -5.341755 2.059987 -0.626626 72 1 0 -7.220330 0.580836 -2.487928 73 1 0 -6.128844 -1.542668 -1.914267 74 1 0 -6.635006 1.203474 1.116414 75 8 0 -8.086963 0.339620 -0.073910 76 8 0 -8.052678 2.533002 0.597038 77 1 0 -8.237875 3.016573 -0.234178 78 8 0 -6.921217 2.931352 -1.645201 79 1 0 -6.519743 2.961515 -2.528812 80 8 0 -5.274842 0.829578 -2.929796 81 1 0 -4.404666 0.873325 -2.483540 82 6 0 -6.995587 -1.565838 1.070134 83 8 0 -7.551287 -0.982912 2.136233 84 8 0 -6.297083 -2.561235 1.121481 85 1 0 0.897609 2.025379 1.176179 86 6 0 -7.286978 -1.613306 3.404469 87 1 0 -7.602757 -2.658675 3.382703 88 1 0 -6.220319 -1.565570 3.639521 89 1 0 -7.864950 -1.046617 4.133322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1320451 0.0221444 0.0216627 Leave Link 202 at Thu Mar 27 13:24:30 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7767.7954665454 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:24:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 715 717 723 729 738 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:24:33 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:24:33 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.003361 -0.000559 0.004100 Rot= 1.000000 -0.000187 0.000293 -0.000511 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86013645897 Leave Link 401 at Thu Mar 27 13:24:38 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.89008510242 DIIS: error= 3.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89008510242 IErMin= 1 ErrMin= 3.54D-03 ErrMax= 3.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-02 BMatP= 4.17D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.336 Goal= None Shift= 0.000 GapD= 1.336 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.13D-04 MaxDP=3.25D-02 OVMax= 3.67D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.13D-04 CP: 9.99D-01 E= -2856.96686028653 Delta-E= -0.076775184109 Rises=F Damp=F DIIS: error= 9.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96686028653 IErMin= 2 ErrMin= 9.52D-04 ErrMax= 9.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 4.17D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.52D-03 Coeff-Com: -0.266D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.263D-01 0.103D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=1.48D-02 DE=-7.68D-02 OVMax= 1.85D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.13D-04 CP: 9.99D-01 1.04D+00 E= -2856.96514035092 Delta-E= 0.001719935606 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96686028653 IErMin= 2 ErrMin= 9.52D-04 ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-03 BMatP= 1.55D-03 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: -0.498D-01 0.682D+00 0.368D+00 Coeff-En: 0.000D+00 0.675D+00 0.325D+00 Coeff: -0.899D-02 0.676D+00 0.333D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.04D-05 MaxDP=1.10D-02 DE= 1.72D-03 OVMax= 1.39D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.42D-05 CP: 9.99D-01 1.07D+00 4.23D-01 E= -2856.96852813368 Delta-E= -0.003387782759 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96852813368 IErMin= 4 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 1.55D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.192D-01 0.199D+00 0.134D+00 0.686D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.199D+00 0.134D+00 0.687D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=1.12D-03 DE=-3.39D-03 OVMax= 1.87D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.04D-05 CP: 9.99D-01 1.08D+00 4.30D-01 7.83D-01 E= -2856.96855502192 Delta-E= -0.000026888232 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96855502192 IErMin= 5 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 5.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.695D-02 0.575D-01 0.475D-01 0.430D+00 0.472D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.278D+00 0.722D+00 Coeff: -0.694D-02 0.575D-01 0.474D-01 0.430D+00 0.472D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=5.70D-04 DE=-2.69D-05 OVMax= 6.66D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96835126025 Delta-E= 0.000203761667 Rises=F Damp=F DIIS: error= 6.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96835126025 IErMin= 1 ErrMin= 6.30D-05 ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-06 BMatP= 7.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=5.70D-04 DE= 2.04D-04 OVMax= 3.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.09D-05 CP: 1.00D+00 E= -2856.96835602085 Delta-E= -0.000004760601 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96835602085 IErMin= 2 ErrMin= 3.54D-05 ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 7.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D+00 0.703D+00 Coeff: 0.297D+00 0.703D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=3.46D-04 DE=-4.76D-06 OVMax= 4.75D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.13D-06 CP: 1.00D+00 9.96D-01 E= -2856.96835531239 Delta-E= 0.000000708455 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96835602085 IErMin= 2 ErrMin= 3.54D-05 ErrMax= 4.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-02 0.540D+00 0.453D+00 Coeff: 0.679D-02 0.540D+00 0.453D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.15D-04 DE= 7.08D-07 OVMax= 3.08D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.57D-07 CP: 1.00D+00 1.01D+00 4.62D-01 E= -2856.96835777672 Delta-E= -0.000002464321 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96835777672 IErMin= 4 ErrMin= 5.62D-06 ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02 0.317D+00 0.283D+00 0.404D+00 Coeff: -0.450D-02 0.317D+00 0.283D+00 0.404D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=3.31D-05 DE=-2.46D-06 OVMax= 4.17D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.01D+00 4.76D-01 4.92D-01 E= -2856.96835784554 Delta-E= -0.000000068829 Rises=F Damp=F DIIS: error= 9.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96835784554 IErMin= 5 ErrMin= 9.00D-07 ErrMax= 9.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 9.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.125D+00 0.114D+00 0.210D+00 0.553D+00 Coeff: -0.275D-02 0.125D+00 0.114D+00 0.210D+00 0.553D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.61D-08 MaxDP=5.80D-06 DE=-6.88D-08 OVMax= 5.54D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.01D+00 4.75D-01 5.08D-01 6.87D-01 E= -2856.96835784760 Delta-E= -0.000000002059 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96835784760 IErMin= 6 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-03 0.339D-01 0.312D-01 0.645D-01 0.243D+00 0.628D+00 Coeff: -0.940D-03 0.339D-01 0.312D-01 0.645D-01 0.243D+00 0.628D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=1.48D-06 DE=-2.06D-09 OVMax= 1.96D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.01D+00 4.76D-01 5.11D-01 7.33D-01 CP: 8.56D-01 E= -2856.96835784777 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96835784777 IErMin= 7 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-04-0.104D-02-0.713D-03 0.285D-02 0.532D-01 0.385D+00 Coeff-Com: 0.561D+00 Coeff: -0.939D-04-0.104D-02-0.713D-03 0.285D-02 0.532D-01 0.385D+00 Coeff: 0.561D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=1.09D-06 DE=-1.69D-10 OVMax= 1.30D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.29D-09 CP: 1.00D+00 1.01D+00 4.76D-01 5.13D-01 7.42D-01 CP: 9.11D-01 6.34D-01 E= -2856.96835784781 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 8.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96835784781 IErMin= 8 ErrMin= 8.21D-08 ErrMax= 8.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-04-0.484D-02-0.432D-02-0.624D-02 0.294D-02 0.168D+00 Coeff-Com: 0.369D+00 0.476D+00 Coeff: 0.566D-04-0.484D-02-0.432D-02-0.624D-02 0.294D-02 0.168D+00 Coeff: 0.369D+00 0.476D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=3.55D-07 DE=-4.00D-11 OVMax= 5.36D-07 SCF Done: E(RB3LYP) = -2856.96835785 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0087 KE= 2.832452477224D+03 PE=-2.222706913335D+04 EE= 8.769852831729D+03 Leave Link 502 at Thu Mar 27 13:27:57 2014, MaxMem= 1048576000 cpu: 1587.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:27:58 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:27:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:28:53 2014, MaxMem= 1048576000 cpu: 435.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.75587016D+00-1.43351805D+00-2.88949882D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548014 -0.000065087 -0.000102198 2 6 0.000620683 -0.002860136 0.000777324 3 6 -0.001792526 0.000135957 -0.000965779 4 6 -0.000972223 -0.000849689 -0.000261217 5 6 -0.000178732 0.000220380 0.000148917 6 1 -0.000349579 -0.000315318 0.000197575 7 1 0.000007398 0.000320958 0.000233208 8 1 -0.000012853 -0.000064680 -0.000155997 9 1 0.000008413 0.000827614 0.000293842 10 8 0.000242684 0.001729215 -0.000185561 11 8 0.000723248 0.000224745 0.001711431 12 8 -0.001663386 0.000291488 0.000324079 13 1 0.001200473 -0.001321525 -0.001086061 14 8 0.000513567 0.000750872 0.000041751 15 1 0.000084397 0.000004656 0.000215651 16 6 0.001937473 -0.000702936 0.000314181 17 8 -0.000324358 0.000536753 0.001452092 18 8 -0.000736640 0.000291158 -0.000524423 19 6 -0.000166377 0.000453854 -0.001576510 20 1 0.000016891 -0.000216883 0.000158618 21 1 -0.000082086 0.000042690 0.000105411 22 1 -0.000213480 -0.000138529 0.000258550 23 6 0.000076632 -0.000675090 0.000886309 24 6 -0.002736918 0.000991411 -0.002093950 25 6 0.003787254 0.001618460 0.001253266 26 6 -0.003850942 0.001311413 -0.000556233 27 6 -0.000072089 0.001106964 -0.001857684 28 1 -0.000124723 -0.000914613 0.000339758 29 1 -0.000708387 -0.000508682 -0.000278016 30 1 0.000486709 0.000176801 0.000242500 31 1 0.000291571 0.000061074 0.000343618 32 1 0.000332780 0.000625392 -0.000057219 33 8 0.000443860 0.000883053 -0.000045881 34 8 0.001223565 -0.001373254 0.000894439 35 8 0.001090006 -0.001606703 0.000845158 36 1 -0.001646430 -0.000687015 0.000457835 37 8 0.001286218 -0.001106849 -0.000423718 38 1 -0.000528950 -0.001270677 -0.000185412 39 6 0.003954817 0.000247688 0.001049808 40 8 -0.002518511 0.000064991 -0.000552220 41 8 0.000865810 -0.000486280 -0.000858500 42 6 -0.002264179 0.000687406 0.000579745 43 6 0.001193928 0.000770913 -0.000443908 44 6 -0.000571197 0.000391211 -0.000061242 45 6 -0.000554298 0.000389506 0.000796213 46 6 0.001378777 -0.000293237 -0.002318661 47 1 0.000323051 0.000044453 0.000079362 48 1 0.000222474 -0.000389659 0.000093147 49 1 0.000327904 0.000027717 -0.000098836 50 1 -0.000671486 -0.000037366 0.000211380 51 1 -0.000148339 0.000273953 -0.000072803 52 8 0.000005381 -0.000601188 -0.000346600 53 8 0.000304183 0.002180985 -0.001002725 54 8 0.000966455 0.000247581 -0.000457043 55 1 -0.001490646 -0.000154237 0.000914873 56 8 0.000972191 0.001106016 -0.000818651 57 1 -0.000120285 -0.000316902 0.000272735 58 6 0.001089996 -0.000068844 0.000996959 59 8 -0.000803508 0.000514867 -0.000851655 60 8 -0.000744928 -0.000660741 -0.000054286 61 6 0.000147690 -0.000370870 0.000234171 62 1 -0.000057777 0.000149066 -0.000110821 63 1 0.000026271 0.000141532 0.000085634 64 1 0.000105833 0.000116980 -0.000027247 65 6 -0.000634107 -0.000074747 -0.000473021 66 6 0.000098165 -0.002781431 -0.003457297 67 6 -0.002578969 0.003284233 -0.001240666 68 6 -0.000531734 -0.000417154 0.001560388 69 6 0.001396095 -0.000424061 -0.000565935 70 1 -0.000242064 0.000165118 0.000560784 71 1 0.001592401 -0.000446821 0.000648356 72 1 -0.000146753 0.000283122 0.000246891 73 1 -0.000169517 0.000009453 -0.000292153 74 1 -0.000232709 0.000892562 0.000292676 75 8 0.000164597 0.001748057 0.000202955 76 8 -0.000829670 0.001493004 -0.001519443 77 1 -0.000022572 -0.001035865 0.003305804 78 8 0.001892387 -0.003187712 0.001611690 79 1 0.000100409 -0.000261007 -0.000674972 80 8 0.000960088 -0.000335325 -0.000458831 81 1 -0.000083526 -0.000005166 0.000120590 82 6 -0.000212008 0.000310425 0.001170338 83 8 0.000299416 -0.000517618 -0.000726668 84 8 -0.000852391 -0.001553279 0.000830499 85 1 0.000316511 0.000984177 0.000181807 86 6 0.000256623 -0.000133106 0.000372010 87 1 -0.000121190 -0.000055449 -0.000040482 88 1 0.000059721 0.000094580 -0.000058484 89 1 -0.000083943 0.000061226 0.000024679 ------------------------------------------------------------------- Cartesian Forces: Max 0.003954817 RMS 0.001014560 Leave Link 716 at Thu Mar 27 13:28:53 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004538483 RMS 0.000979898 Search for a local minimum. Step number 44 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97990D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 DE= 2.64D-04 DEPred=-1.25D-03 R=-2.12D-01 Trust test=-2.12D-01 RLast= 6.05D-01 DXMaxT set to 6.84D-01 ITU= -1 1 0 -1 1 1 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 ITU= 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 ITU= 0 -1 1 0 Eigenvalues --- 0.00114 0.00243 0.00302 0.00415 0.00428 Eigenvalues --- 0.00514 0.00558 0.00591 0.00631 0.00731 Eigenvalues --- 0.00845 0.00865 0.00991 0.01024 0.01077 Eigenvalues --- 0.01147 0.01244 0.01276 0.01297 0.01373 Eigenvalues --- 0.01427 0.01444 0.01503 0.01515 0.01551 Eigenvalues --- 0.01557 0.01636 0.01719 0.01749 0.01880 Eigenvalues --- 0.01991 0.02187 0.02202 0.02219 0.02261 Eigenvalues --- 0.02336 0.02610 0.03013 0.03043 0.03142 Eigenvalues --- 0.03349 0.03381 0.03572 0.03716 0.03794 Eigenvalues --- 0.03840 0.04111 0.04269 0.04329 0.04457 Eigenvalues --- 0.04503 0.04584 0.04673 0.04771 0.04819 Eigenvalues --- 0.04874 0.04927 0.05009 0.05103 0.05160 Eigenvalues --- 0.05176 0.05217 0.05295 0.05327 0.05353 Eigenvalues --- 0.05437 0.05487 0.05619 0.05727 0.05819 Eigenvalues --- 0.05906 0.05959 0.06159 0.06379 0.06482 Eigenvalues --- 0.06560 0.06646 0.06739 0.06825 0.06921 Eigenvalues --- 0.07056 0.07184 0.07219 0.07343 0.07468 Eigenvalues --- 0.07542 0.07593 0.07705 0.07738 0.07976 Eigenvalues --- 0.08249 0.08797 0.09078 0.09294 0.09655 Eigenvalues --- 0.09771 0.10079 0.10112 0.10226 0.10275 Eigenvalues --- 0.10499 0.10690 0.10721 0.10722 0.11529 Eigenvalues --- 0.11822 0.11924 0.12967 0.12997 0.13285 Eigenvalues --- 0.14845 0.15645 0.15718 0.15862 0.15946 Eigenvalues --- 0.15963 0.15990 0.15993 0.16001 0.16001 Eigenvalues --- 0.16006 0.16017 0.16020 0.16046 0.16054 Eigenvalues --- 0.16091 0.16116 0.16170 0.16237 0.16339 Eigenvalues --- 0.16398 0.16947 0.17185 0.17613 0.17861 Eigenvalues --- 0.18060 0.18532 0.18709 0.18872 0.19057 Eigenvalues --- 0.19491 0.19606 0.20023 0.20510 0.20732 Eigenvalues --- 0.21267 0.21968 0.22176 0.22715 0.23345 Eigenvalues --- 0.23672 0.24043 0.24334 0.24821 0.24976 Eigenvalues --- 0.25012 0.25018 0.25077 0.25161 0.25331 Eigenvalues --- 0.25420 0.25950 0.26306 0.26582 0.26725 Eigenvalues --- 0.26802 0.27196 0.27498 0.27551 0.27701 Eigenvalues --- 0.27866 0.27921 0.28306 0.28666 0.28930 Eigenvalues --- 0.29680 0.30003 0.30337 0.30362 0.30440 Eigenvalues --- 0.30494 0.30507 0.30579 0.30689 0.30739 Eigenvalues --- 0.30751 0.30799 0.30900 0.30972 0.30991 Eigenvalues --- 0.31042 0.31064 0.31078 0.31119 0.31299 Eigenvalues --- 0.31526 0.31657 0.31773 0.31781 0.31800 Eigenvalues --- 0.31831 0.31896 0.31942 0.31955 0.31962 Eigenvalues --- 0.32036 0.32371 0.33094 0.33509 0.34031 Eigenvalues --- 0.34219 0.35687 0.37667 0.38250 0.38691 Eigenvalues --- 0.39401 0.40128 0.40411 0.40684 0.40719 Eigenvalues --- 0.40935 0.41461 0.41562 0.41710 0.41888 Eigenvalues --- 0.42030 0.42910 0.43076 0.43368 0.43571 Eigenvalues --- 0.43839 0.43905 0.44000 0.44319 0.44904 Eigenvalues --- 0.45159 0.46084 0.46723 0.47970 0.51888 Eigenvalues --- 0.52435 0.52458 0.53321 0.53378 0.53411 Eigenvalues --- 0.53673 0.53794 0.53899 0.53999 0.54087 Eigenvalues --- 0.54199 0.54262 0.55069 0.56138 0.59894 Eigenvalues --- 0.63212 0.69296 0.88192 0.89120 0.90300 Eigenvalues --- 0.90663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 RFO step: Lambda=-8.98026051D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=T DC= 7.77D-04 SmlDif= 1.00D-05 RMS Error= 0.2129906485D-02 NUsed= 3 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.44513 0.29797 0.25690 Iteration 1 RMS(Cart)= 0.09029853 RMS(Int)= 0.00093072 Iteration 2 RMS(Cart)= 0.00330833 RMS(Int)= 0.00003191 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00003190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003190 ITry= 1 IFail=0 DXMaxC= 3.96D-01 DCOld= 1.00D+10 DXMaxT= 6.84D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53631 0.00026 0.00169 -0.00124 0.00045 2.53675 R2 2.61090 0.00028 -0.00217 0.00112 -0.00105 2.60985 R3 2.84513 -0.00017 0.00172 -0.00116 0.00055 2.84568 R4 2.89799 -0.00304 -0.00275 -0.00059 -0.00334 2.89465 R5 2.06820 -0.00031 -0.00120 0.00090 -0.00030 2.06790 R6 2.71433 -0.00094 0.00167 -0.00172 -0.00005 2.71428 R7 2.65985 -0.00177 -0.00373 0.00151 -0.00222 2.65763 R8 2.91347 -0.00040 -0.00055 0.00056 0.00002 2.91349 R9 2.07871 -0.00009 -0.00076 0.00092 0.00016 2.07888 R10 2.65208 -0.00087 0.00221 -0.00397 -0.00176 2.65032 R11 2.85446 -0.00016 0.00015 -0.00106 -0.00091 2.85355 R12 2.07322 0.00011 -0.00064 0.00103 0.00039 2.07361 R13 2.68084 0.00099 0.00301 -0.00049 0.00252 2.68335 R14 2.04937 0.00008 0.00010 0.00032 0.00042 2.04980 R15 2.70979 -0.00156 -0.00368 0.00134 -0.00234 2.70745 R16 1.84559 -0.00111 -0.00342 0.00160 -0.00182 1.84377 R17 1.83543 0.00012 0.00017 -0.00005 0.00012 1.83555 R18 2.55693 -0.00075 -0.00387 0.00152 -0.00234 2.55459 R19 2.28460 0.00049 0.00128 -0.00001 0.00127 2.28588 R20 2.71930 -0.00107 -0.00193 -0.00064 -0.00257 2.71673 R21 2.06273 0.00015 -0.00005 0.00070 0.00065 2.06338 R22 2.06606 0.00005 -0.00018 0.00052 0.00034 2.06641 R23 2.06113 0.00034 0.00050 0.00062 0.00112 2.06225 R24 2.91050 -0.00272 -0.00343 -0.00097 -0.00444 2.90605 R25 2.07231 0.00086 0.00148 0.00067 0.00215 2.07446 R26 2.69814 0.00110 0.00440 0.00009 0.00452 2.70266 R27 2.89674 0.00056 -0.00220 0.00108 -0.00112 2.89562 R28 2.91467 0.00241 0.00514 -0.00035 0.00480 2.91947 R29 2.05907 0.00047 0.00099 0.00101 0.00200 2.06107 R30 2.65162 0.00145 0.00151 0.00174 0.00327 2.65489 R31 2.72088 -0.00091 -0.00220 -0.00181 -0.00401 2.71687 R32 2.90931 -0.00177 -0.00535 -0.00123 -0.00656 2.90274 R33 2.07459 0.00039 0.00020 0.00077 0.00097 2.07556 R34 2.67095 0.00262 0.00392 0.00116 0.00509 2.67604 R35 2.95188 -0.00042 0.00261 0.00037 0.00294 2.95482 R36 2.07460 0.00010 0.00038 0.00086 0.00123 2.07583 R37 2.67371 -0.00107 -0.00248 -0.00119 -0.00367 2.67003 R38 2.06547 0.00020 0.00074 0.00051 0.00124 2.06671 R39 2.71042 -0.00085 -0.00247 0.00003 -0.00244 2.70798 R40 1.84998 0.00138 0.00206 0.00018 0.00223 1.85222 R41 1.84003 -0.00111 -0.00208 -0.00014 -0.00222 1.83781 R42 2.51112 0.00222 0.00409 -0.00058 0.00351 2.51463 R43 2.29438 -0.00009 -0.00130 0.00101 -0.00029 2.29409 R44 1.86144 -0.00039 -0.00080 -0.00018 -0.00098 1.86046 R45 2.89347 0.00124 0.00295 -0.00021 0.00273 2.89620 R46 2.07610 -0.00010 -0.00066 0.00066 0.00000 2.07610 R47 2.70018 -0.00027 -0.00147 0.00047 -0.00099 2.69918 R48 2.87707 -0.00028 -0.00173 -0.00022 -0.00195 2.87513 R49 2.93554 -0.00025 0.00034 0.00117 0.00152 2.93706 R50 2.06684 -0.00003 -0.00037 0.00037 0.00000 2.06685 R51 2.69556 -0.00082 -0.00259 0.00102 -0.00157 2.69399 R52 2.65312 -0.00033 0.00195 -0.00043 0.00153 2.65464 R53 2.90379 0.00034 0.00057 0.00030 0.00088 2.90466 R54 2.07502 0.00028 0.00012 0.00081 0.00093 2.07595 R55 2.67367 0.00057 0.00103 -0.00010 0.00093 2.67460 R56 2.97750 -0.00122 -0.00052 -0.00310 -0.00363 2.97387 R57 2.06516 0.00004 0.00012 0.00081 0.00093 2.06609 R58 2.69882 0.00034 0.00139 -0.00081 0.00059 2.69940 R59 2.05528 -0.00017 0.00007 0.00071 0.00078 2.05606 R60 2.70344 -0.00098 0.00058 -0.00044 0.00014 2.70358 R61 1.84108 0.00158 0.00030 0.00102 0.00132 1.84240 R62 1.84703 -0.00044 0.00035 -0.00062 -0.00026 1.84677 R63 2.52099 0.00105 -0.00098 0.00216 0.00118 2.52217 R64 2.29803 -0.00085 0.00018 -0.00027 -0.00009 2.29794 R65 2.73021 0.00006 0.00117 -0.00058 0.00059 2.73080 R66 2.05790 0.00016 -0.00006 0.00075 0.00069 2.05859 R67 2.06360 0.00014 -0.00012 0.00060 0.00048 2.06408 R68 2.06338 0.00012 0.00009 0.00043 0.00051 2.06389 R69 2.95151 0.00206 0.00187 0.00010 0.00199 2.95351 R70 2.07300 -0.00020 -0.00108 0.00079 -0.00029 2.07270 R71 2.66270 0.00065 0.00218 -0.00053 0.00166 2.66435 R72 2.90971 0.00200 0.00124 0.00110 0.00235 2.91206 R73 2.93794 0.00000 -0.00132 -0.00197 -0.00332 2.93462 R74 2.07080 -0.00012 -0.00022 -0.00032 -0.00054 2.07025 R75 2.73885 -0.00107 -0.00672 0.00137 -0.00536 2.73350 R76 2.59306 0.00130 0.00454 -0.00029 0.00424 2.59730 R77 2.90079 -0.00105 -0.00029 -0.00103 -0.00134 2.89945 R78 2.07199 0.00156 0.00341 0.00067 0.00409 2.07608 R79 2.70744 -0.00395 -0.01086 0.00094 -0.00992 2.69752 R80 2.90192 -0.00196 -0.00320 -0.00045 -0.00364 2.89828 R81 2.07026 0.00000 0.00050 -0.00017 0.00034 2.07059 R82 2.67585 0.00080 0.00249 -0.00020 0.00229 2.67814 R83 2.07126 0.00018 -0.00004 0.00075 0.00071 2.07198 R84 1.85064 -0.00331 -0.00472 -0.00069 -0.00542 1.84522 R85 1.83494 0.00065 0.00210 -0.00124 0.00086 1.83580 R86 1.84987 -0.00002 -0.00034 -0.00011 -0.00045 1.84942 R87 2.52487 -0.00074 -0.00092 0.00011 -0.00081 2.52406 R88 2.30001 0.00082 -0.00044 0.00113 0.00070 2.30070 R89 2.72257 0.00029 0.00087 -0.00002 0.00085 2.72342 R90 2.06403 0.00009 -0.00017 0.00049 0.00032 2.06435 R91 2.06602 0.00005 0.00007 0.00037 0.00044 2.06646 R92 2.05834 0.00010 0.00002 0.00050 0.00052 2.05886 A1 2.16207 0.00020 -0.00012 0.00024 0.00015 2.16221 A2 2.10970 0.00004 -0.00122 0.00038 -0.00085 2.10885 A3 2.01071 -0.00025 0.00122 -0.00040 0.00082 2.01152 A4 1.94015 -0.00048 0.00373 -0.00473 -0.00106 1.93909 A5 1.94991 0.00087 -0.00396 0.00436 0.00049 1.95040 A6 1.89561 -0.00454 -0.01165 -0.00076 -0.01238 1.88323 A7 1.82305 0.00073 0.00645 0.00196 0.00839 1.83144 A8 1.92690 0.00158 0.00706 -0.00399 0.00302 1.92992 A9 1.92799 0.00217 -0.00092 0.00318 0.00238 1.93037 A10 1.90463 0.00088 -0.00367 0.00603 0.00239 1.90702 A11 1.85746 -0.00002 0.00611 -0.00557 0.00051 1.85797 A12 1.96070 -0.00187 -0.00417 -0.00115 -0.00531 1.95539 A13 1.87169 -0.00001 0.00339 0.00230 0.00568 1.87737 A14 2.00528 0.00048 -0.00052 -0.00488 -0.00538 1.99990 A15 1.85543 0.00056 -0.00003 0.00311 0.00308 1.85851 A16 1.90408 -0.00053 0.00091 0.00069 0.00162 1.90570 A17 1.89621 0.00022 -0.00003 -0.00046 -0.00049 1.89572 A18 1.96741 0.00002 -0.00050 0.00012 -0.00040 1.96701 A19 1.91985 -0.00005 0.00006 0.00175 0.00180 1.92165 A20 1.94930 0.00060 -0.00033 -0.00024 -0.00057 1.94873 A21 1.82495 -0.00025 -0.00014 -0.00189 -0.00203 1.82292 A22 2.15101 -0.00029 -0.00228 0.00140 -0.00086 2.15016 A23 2.06631 0.00001 0.00017 -0.00085 -0.00069 2.06562 A24 2.06584 0.00028 0.00209 -0.00055 0.00154 2.06738 A25 2.00673 -0.00043 -0.00267 0.00363 0.00101 2.00775 A26 2.02469 0.00408 0.00487 0.00394 0.00881 2.03350 A27 1.92463 -0.00313 -0.01169 -0.00249 -0.01418 1.91045 A28 1.87964 0.00015 0.00015 0.00034 0.00049 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0.02893 0.04729 -0.42523 D102 1.59831 -0.00005 0.01579 0.02780 0.04354 1.64185 D103 1.58938 0.00170 0.01980 0.03286 0.05267 1.64205 D104 -2.56607 -0.00063 0.02405 0.03037 0.05446 -2.51161 D105 -0.49524 -0.00020 0.02150 0.02924 0.05072 -0.44453 D106 -0.55854 0.00227 0.01866 0.03994 0.05858 -0.49996 D107 1.56919 -0.00007 0.02291 0.03745 0.06037 1.62956 D108 -2.64317 0.00037 0.02035 0.03631 0.05663 -2.58654 D109 2.68584 0.00005 0.14409 -0.10894 0.03509 2.72093 D110 0.59216 0.00032 0.13956 -0.11502 0.02459 0.61675 D111 -1.53181 0.00050 0.14157 -0.11077 0.03080 -1.50101 D112 2.30592 0.00048 -0.00164 0.00159 -0.00003 2.30589 D113 -1.91246 0.00047 -0.00174 0.00036 -0.00140 -1.91386 D114 0.23601 -0.00008 -0.00186 -0.00033 -0.00219 0.23382 D115 -0.00752 -0.00063 -0.03963 -0.00220 -0.04183 -0.04935 D116 -3.11202 -0.00045 -0.04393 0.01388 -0.03005 3.14111 D117 -2.97012 -0.00092 -0.00719 -0.01331 -0.02051 -2.99064 D118 1.24229 0.00012 -0.00798 -0.01023 -0.01822 1.22407 D119 -0.88355 0.00030 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D137 -2.61097 -0.00007 0.00612 -0.00435 0.00177 -2.60920 D138 -0.46444 0.00000 0.00390 -0.00460 -0.00070 -0.46514 D139 -2.52524 0.00009 0.00371 -0.00436 -0.00065 -2.52589 D140 1.63320 -0.00012 0.00297 -0.00498 -0.00200 1.63119 D141 -2.58913 0.00019 0.00414 -0.00306 0.00109 -2.58805 D142 1.63325 0.00028 0.00395 -0.00282 0.00113 1.63439 D143 -0.49149 0.00007 0.00321 -0.00343 -0.00022 -0.49171 D144 -0.60859 -0.00003 0.00023 0.00457 0.00480 -0.60379 D145 -2.71001 -0.00039 -0.00376 0.00334 -0.00042 -2.71043 D146 1.49472 -0.00014 -0.00393 0.00381 -0.00013 1.49459 D147 -2.41474 -0.00037 -0.01944 0.01936 -0.00007 -2.41481 D148 -0.29537 -0.00010 -0.02024 0.02056 0.00033 -0.29504 D149 1.71669 -0.00064 -0.01892 0.01952 0.00061 1.71730 D150 0.85346 -0.00023 -0.01147 -0.00168 -0.01315 0.84031 D151 2.94756 -0.00004 -0.01133 0.00095 -0.01039 2.93717 D152 -1.31222 0.00050 -0.01144 0.00314 -0.00831 -1.32053 D153 2.91108 -0.00018 -0.00933 -0.00113 -0.01046 2.90062 D154 -1.27801 0.00001 -0.00919 0.00149 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-0.00216 0.00433 -0.36174 D173 -2.44854 0.00029 0.00937 -0.00152 0.00785 -2.44069 D174 2.72587 0.00094 0.02118 0.00117 0.02230 2.74816 D175 -1.46723 0.00103 0.01369 0.00016 0.01391 -1.45332 D176 0.64218 -0.00025 0.01791 0.00007 0.01798 0.66016 D177 3.11171 -0.00008 -0.00407 0.00645 0.00237 3.11408 D178 0.02720 0.00011 -0.00585 0.00616 0.00031 0.02751 D179 3.13299 0.00001 0.01021 -0.00373 0.00648 3.13947 D180 -1.06156 0.00002 0.00926 -0.00257 0.00669 -1.05488 D181 1.04704 -0.00001 0.00956 -0.00286 0.00670 1.05374 D182 -2.39280 -0.00198 -0.02498 0.00415 -0.02082 -2.41361 D183 1.75893 0.00037 -0.01898 0.00837 -0.01062 1.74831 D184 -0.32275 0.00005 -0.02120 0.00696 -0.01424 -0.33699 D185 1.88023 -0.00195 -0.02389 0.00224 -0.02168 1.85855 D186 -0.25123 0.00040 -0.01789 0.00645 -0.01149 -0.26272 D187 -2.33291 0.00008 -0.02011 0.00505 -0.01510 -2.34801 D188 -0.39158 -0.00204 -0.02566 0.00430 -0.02137 -0.41295 D189 -2.52304 0.00031 -0.01966 0.00851 -0.01117 -2.53421 D190 1.67847 -0.00001 -0.02188 0.00711 -0.01479 1.66368 D191 -0.84989 -0.00037 0.01257 -0.00357 0.00899 -0.84090 D192 -2.88355 -0.00037 0.01234 -0.00579 0.00651 -2.87704 D193 1.39779 0.00132 0.01264 -0.00632 0.00631 1.40410 D194 2.39476 -0.00056 -0.04297 0.00037 -0.04259 2.35216 D195 -0.78086 -0.00121 -0.02659 -0.01110 -0.03765 -0.81851 D196 -1.86620 0.00038 -0.04181 0.00120 -0.04062 -1.90682 D197 1.24137 -0.00028 -0.02542 -0.01027 -0.03568 1.20569 D198 0.13244 -0.00029 -0.04155 0.00200 -0.03958 0.09286 D199 -3.04318 -0.00095 -0.02517 -0.00946 -0.03464 -3.07782 D200 1.74288 0.00052 0.01266 -0.00442 0.00824 1.75112 D201 -0.37425 0.00066 0.02508 -0.00907 0.01603 -0.35822 D202 -2.44329 -0.00012 0.01738 -0.01295 0.00444 -2.43885 D203 -0.31967 0.00019 0.00375 0.00061 0.00436 -0.31532 D204 -2.43680 0.00033 0.01617 -0.00404 0.01214 -2.42466 D205 1.77735 -0.00045 0.00847 -0.00793 0.00055 1.77790 D206 -2.42033 -0.00010 0.00011 -0.00376 -0.00365 -2.42399 D207 1.74572 0.00004 0.01253 -0.00841 0.00413 1.74986 D208 -0.32331 -0.00074 0.00482 -0.01229 -0.00746 -0.33077 D209 1.16594 0.00034 -0.00208 -0.00087 -0.00291 1.16303 D210 -0.92683 0.00027 -0.00697 0.00401 -0.00291 -0.92974 D211 -2.98033 0.00225 0.00369 0.00424 0.00796 -2.97238 D212 0.53156 0.00048 0.05911 -0.03750 0.02162 0.55318 D213 2.67005 0.00041 0.05217 -0.03837 0.01380 2.68385 D214 -1.56970 -0.00069 0.05156 -0.04026 0.01128 -1.55842 D215 -0.71525 -0.00063 -0.01412 0.00318 -0.01096 -0.72621 D216 1.31490 -0.00004 -0.01489 0.00801 -0.00687 1.30803 D217 -2.96459 0.00026 -0.01465 0.01044 -0.00422 -2.96881 D218 1.39889 -0.00072 -0.02631 0.00867 -0.01768 1.38121 D219 -2.85415 -0.00013 -0.02708 0.01350 -0.01359 -2.86774 D220 -0.85046 0.00017 -0.02684 0.01592 -0.01093 -0.86139 D221 -2.79218 -0.00099 -0.02484 0.01322 -0.01164 -2.80382 D222 -0.76204 -0.00040 -0.02560 0.01805 -0.00755 -0.76959 D223 1.24166 -0.00011 -0.02536 0.02048 -0.00489 1.23677 D224 -2.85688 0.00055 0.06745 -0.06366 0.00382 -2.85306 D225 -0.73865 0.00019 0.06596 -0.06724 -0.00130 -0.73995 D226 1.35694 -0.00018 0.06350 -0.06549 -0.00198 1.35496 D227 -1.08050 -0.00065 0.02587 -0.00385 0.02200 -1.05850 D228 1.01654 0.00025 0.02156 -0.00712 0.01442 1.03096 D229 3.10223 0.00024 0.02244 -0.00552 0.01691 3.11914 D230 -3.11351 -0.00063 0.02647 -0.00569 0.02076 -3.09274 D231 -1.01646 0.00027 0.02216 -0.00895 0.01318 -1.00328 D232 1.06923 0.00025 0.02304 -0.00736 0.01568 1.08490 D233 1.13642 -0.00073 0.02555 -0.00888 0.01666 1.15309 D234 -3.04972 0.00017 0.02123 -0.01215 0.00908 -3.04064 D235 -0.96403 0.00016 0.02211 -0.01055 0.01158 -0.95245 D236 1.11607 -0.00005 -0.03353 0.01130 -0.02220 1.09386 D237 -1.10478 0.00017 -0.03111 0.01537 -0.01577 -1.12055 D238 3.13435 -0.00015 -0.03255 0.01144 -0.02112 3.11323 D239 3.09928 -0.00015 0.01074 -0.00393 0.00677 3.10605 D240 -0.00797 0.00046 -0.00577 0.00754 0.00180 -0.00617 D241 -0.98765 -0.00005 0.01078 -0.00847 0.00230 -0.98534 D242 1.12060 0.00003 0.01119 -0.00804 0.00315 1.12375 D243 -3.07914 0.00000 0.01041 -0.00779 0.00262 -3.07652 Item Value Threshold Converged? Maximum Force 0.004538 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.395891 0.001800 NO RMS Displacement 0.091197 0.001200 NO Predicted change in Energy=-1.138415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:28:53 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.243691 -0.314391 -0.510764 2 6 0 5.787723 -0.273490 1.367481 3 6 0 6.569482 0.935997 1.889362 4 6 0 6.928876 1.858035 0.707126 5 6 0 7.410622 1.016205 -0.450216 6 1 0 7.510594 0.543980 2.302685 7 1 0 6.032740 2.420831 0.416808 8 1 0 7.923460 1.508803 -1.269319 9 1 0 5.544094 -0.965359 2.179531 10 8 0 6.563742 -1.049203 0.440593 11 8 0 4.614644 0.201796 0.754430 12 8 0 5.905955 1.574938 2.946935 13 1 0 4.945427 1.574459 2.775659 14 8 0 7.875595 2.856225 1.058772 15 1 0 8.698666 2.406974 1.312174 16 6 0 7.763379 -1.104827 -1.682420 17 8 0 8.062860 -2.414260 -1.530287 18 8 0 7.902578 -0.586942 -2.766686 19 6 0 8.347232 -3.017473 -0.256691 20 1 0 9.012161 -3.854057 -0.480813 21 1 0 8.854399 -2.320219 0.415878 22 1 0 7.432628 -3.380751 0.214955 23 6 0 2.200782 -0.071477 1.015426 24 6 0 1.251225 -0.200457 -1.217150 25 6 0 2.022154 -1.538667 -1.257554 26 6 0 3.474589 -1.265406 -0.838915 27 6 0 3.534982 -0.731708 0.629565 28 1 0 1.560910 -0.880018 1.392114 29 1 0 2.026221 -1.885505 -2.299684 30 1 0 4.044093 -2.203084 -0.894489 31 1 0 3.703396 -1.567714 1.314265 32 1 0 1.525819 0.391544 -2.091045 33 8 0 1.568080 0.577396 -0.090956 34 8 0 -0.170766 -0.359030 -1.357851 35 8 0 1.492144 -2.525516 -0.391208 36 1 0 0.682606 -2.883872 -0.811830 37 8 0 3.971079 -0.315871 -1.759908 38 1 0 4.703463 0.154655 -1.326288 39 6 0 2.301692 0.969841 2.134982 40 8 0 1.445538 1.986055 2.064073 41 8 0 3.082169 0.841636 3.055943 42 6 0 -2.168801 0.370502 -0.295776 43 6 0 -3.786272 -1.182896 -1.052397 44 6 0 -3.053033 -2.164721 -0.096369 45 6 0 -1.524563 -2.079271 -0.234575 46 6 0 -0.986653 -0.600650 -0.204838 47 1 0 -2.734857 0.326605 0.644773 48 1 0 -3.354284 -3.183811 -0.374776 49 1 0 -1.103599 -2.635265 0.607462 50 1 0 -0.433406 -0.405214 0.711408 51 1 0 -4.001920 -1.659870 -2.012726 52 8 0 -2.995881 -0.043782 -1.384113 53 8 0 -4.973693 -0.779224 -0.419563 54 8 0 -3.357230 -1.904805 1.261236 55 1 0 -4.322724 -2.009299 1.347503 56 8 0 -1.105269 -2.736868 -1.431346 57 1 0 -0.888124 -2.021443 -2.060686 58 6 0 -1.704879 1.810109 -0.460474 59 8 0 -2.391074 2.485990 -1.384421 60 8 0 -0.832814 2.297872 0.232557 61 6 0 -2.012647 3.870190 -1.554797 62 1 0 -2.667442 4.251264 -2.337565 63 1 0 -2.158569 4.419103 -0.621822 64 1 0 -0.965122 3.937450 -1.856447 65 6 0 -7.405580 -0.804438 -0.284517 66 6 0 -7.194590 1.528232 0.219665 67 6 0 -6.276023 1.826468 -0.996436 68 6 0 -6.241383 0.640622 -1.969430 69 6 0 -6.157370 -0.694096 -1.218618 70 1 0 -8.134537 -1.451741 -0.787160 71 1 0 -5.258476 2.035227 -0.638708 72 1 0 -7.193542 0.643508 -2.511619 73 1 0 -6.157455 -1.521004 -1.938626 74 1 0 -6.594135 1.234121 1.087500 75 8 0 -8.071540 0.425837 -0.109063 76 8 0 -7.960561 2.611579 0.578428 77 1 0 -8.145443 3.107130 -0.242363 78 8 0 -6.795807 2.974369 -1.667115 79 1 0 -6.385946 2.986833 -2.547797 80 8 0 -5.237042 0.820056 -2.953092 81 1 0 -4.369564 0.848941 -2.500941 82 6 0 -7.059388 -1.530779 1.029730 83 8 0 -7.557383 -0.911065 2.103036 84 8 0 -6.428816 -2.571363 1.072409 85 1 0 0.889508 1.934027 1.253278 86 6 0 -7.314694 -1.555128 3.369237 87 1 0 -7.697344 -2.578220 3.354645 88 1 0 -6.243393 -1.574341 3.587740 89 1 0 -7.844647 -0.950772 4.104710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325077 0.0221810 0.0216662 Leave Link 202 at Thu Mar 27 13:28:53 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7771.7103163839 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:28:53 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 719 722 731 739 739 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:28:56 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:28:56 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000809 -0.003297 -0.002896 Rot= 1.000000 -0.000728 0.000003 0.000033 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86063013187 Leave Link 401 at Thu Mar 27 13:29:01 2014, MaxMem= 1048576000 cpu: 43.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.94112775906 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94112775906 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 1.52D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.343 Goal= None Shift= 0.000 GapD= 1.343 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.42D-04 MaxDP=1.92D-02 OVMax= 1.87D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.42D-04 CP: 1.00D+00 E= -2856.96911152881 Delta-E= -0.027983769756 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96911152881 IErMin= 2 ErrMin= 3.26D-04 ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-04 BMatP= 1.52D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: -0.433D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.431D-01 0.104D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.68D-05 MaxDP=4.92D-03 DE=-2.80D-02 OVMax= 5.48D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.49D-05 CP: 1.00D+00 1.06D+00 E= -2856.96880413529 Delta-E= 0.000307393528 Rises=F Damp=F DIIS: error= 6.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96911152881 IErMin= 2 ErrMin= 3.26D-04 ErrMax= 6.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 4.23D-04 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.499D-01 0.674D+00 0.376D+00 Coeff-En: 0.000D+00 0.636D+00 0.364D+00 Coeff: -0.137D-01 0.646D+00 0.367D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=3.95D-03 DE= 3.07D-04 OVMax= 4.67D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 1.08D+00 3.85D-01 E= -2856.96957974265 Delta-E= -0.000775607366 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96957974265 IErMin= 4 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-05 BMatP= 4.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.193D-01 0.213D+00 0.199D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.212D+00 0.199D+00 0.608D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.99D-06 MaxDP=9.07D-04 DE=-7.76D-04 OVMax= 1.14D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96942727476 Delta-E= 0.000152467888 Rises=F Damp=F DIIS: error= 8.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96942727476 IErMin= 1 ErrMin= 8.61D-05 ErrMax= 8.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.99D-06 MaxDP=9.07D-04 DE= 1.52D-04 OVMax= 9.43D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96941798688 Delta-E= 0.000009287884 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96942727476 IErMin= 1 ErrMin= 8.61D-05 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 1.48D-05 IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 Coeff-Com: 0.595D+00 0.405D+00 Coeff-En: 0.643D+00 0.357D+00 Coeff: 0.620D+00 0.380D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=6.18D-04 DE= 9.29D-06 OVMax= 8.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.56D-06 CP: 1.00D+00 9.15D-01 E= -2856.96943867244 Delta-E= -0.000020685558 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96943867244 IErMin= 3 ErrMin= 2.76D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-01 0.160D+00 0.748D+00 Coeff: 0.921D-01 0.160D+00 0.748D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.46D-04 DE=-2.07D-05 OVMax= 2.59D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 9.29D-01 8.78D-01 E= -2856.96943887684 Delta-E= -0.000000204402 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96943887684 IErMin= 4 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.651D-01 0.523D+00 0.417D+00 Coeff: -0.505D-02 0.651D-01 0.523D+00 0.417D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=1.02D-04 DE=-2.04D-07 OVMax= 1.06D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 9.32D-01 8.91D-01 4.32D-01 E= -2856.96943944918 Delta-E= -0.000000572338 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96943944918 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 7.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-02 0.339D-01 0.278D+00 0.227D+00 0.464D+00 Coeff: -0.374D-02 0.339D-01 0.278D+00 0.227D+00 0.464D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.17D-08 MaxDP=7.75D-06 DE=-5.72D-07 OVMax= 1.13D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.99D-08 CP: 1.00D+00 9.32D-01 8.92D-01 4.33D-01 6.92D-01 E= -2856.96943945266 Delta-E= -0.000000003483 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96943945266 IErMin= 6 ErrMin= 5.62D-07 ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 4.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.100D-01 0.837D-01 0.695D-01 0.246D+00 0.592D+00 Coeff: -0.133D-02 0.100D-01 0.837D-01 0.695D-01 0.246D+00 0.592D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=3.31D-06 DE=-3.48D-09 OVMax= 5.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 9.33D-01 8.92D-01 4.33D-01 7.35D-01 CP: 8.59D-01 E= -2856.96943945290 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96943945290 IErMin= 7 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 4.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03-0.291D-03-0.155D-02-0.671D-03 0.687D-01 0.401D+00 Coeff-Com: 0.533D+00 Coeff: -0.120D-03-0.291D-03-0.155D-02-0.671D-03 0.687D-01 0.401D+00 Coeff: 0.533D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.06D-06 DE=-2.38D-10 OVMax= 2.16D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.21D-09 CP: 1.00D+00 9.33D-01 8.92D-01 4.33D-01 7.53D-01 CP: 9.06D-01 6.29D-01 E= -2856.96943945291 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 7.91D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96943945291 IErMin= 8 ErrMin= 7.91D-08 ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-04-0.123D-02-0.976D-02-0.781D-02 0.117D-01 0.157D+00 Coeff-Com: 0.298D+00 0.552D+00 Coeff: 0.707D-04-0.123D-02-0.976D-02-0.781D-02 0.117D-01 0.157D+00 Coeff: 0.298D+00 0.552D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=4.63D-07 DE=-7.28D-12 OVMax= 5.53D-07 SCF Done: E(RB3LYP) = -2856.96943945 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0087 KE= 2.832468273842D+03 PE=-2.223475798794D+04 EE= 8.773609958257D+03 Leave Link 502 at Thu Mar 27 13:32:14 2014, MaxMem= 1048576000 cpu: 1538.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:32:15 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:32:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:33:10 2014, MaxMem= 1048576000 cpu: 437.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.77672955D+00-1.41845525D+00-2.50946008D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335428 0.000219819 -0.000052490 2 6 0.001483209 -0.001068303 0.000445069 3 6 -0.000164235 0.000628685 0.000186082 4 6 -0.000293596 -0.000677258 -0.000171776 5 6 -0.000059437 0.000261840 -0.000195754 6 1 0.000034436 0.000090730 -0.000080497 7 1 0.000080503 -0.000175057 0.000128620 8 1 -0.000076172 -0.000106741 -0.000023568 9 1 0.000187433 0.000183254 -0.000257891 10 8 -0.001379952 0.000891054 0.000525852 11 8 -0.000474983 -0.000925952 -0.000924472 12 8 0.000350389 0.000057529 -0.000528163 13 1 0.000214024 -0.000610662 0.001140341 14 8 0.000283199 0.000364362 -0.000124556 15 1 -0.000043473 -0.000057338 0.000205399 16 6 0.000004793 -0.000400228 -0.000315525 17 8 0.000049409 0.000288299 0.000690927 18 8 -0.000067196 -0.000034059 0.000188269 19 6 0.000131173 0.000174957 -0.000590667 20 1 -0.000048182 0.000015408 0.000062253 21 1 -0.000083986 -0.000197484 -0.000020550 22 1 0.000045951 -0.000012375 -0.000002397 23 6 -0.000367699 -0.000208034 -0.000047258 24 6 -0.000958842 0.000074312 -0.000460895 25 6 0.001600641 0.000380110 0.000365845 26 6 -0.000578001 -0.000125472 -0.000373513 27 6 -0.000239806 0.000848124 0.000252828 28 1 -0.000124556 -0.000096598 -0.000132093 29 1 -0.000200420 0.000004568 -0.000014383 30 1 0.000003938 -0.000063968 0.000083872 31 1 0.000040398 0.000122719 0.000014883 32 1 0.000186692 -0.000089213 0.000119019 33 8 0.000473520 0.000212570 0.000574399 34 8 0.000338813 0.000305361 0.000408793 35 8 0.000079599 -0.000388997 0.000624651 36 1 -0.000303855 -0.000038333 -0.000315046 37 8 0.000085392 -0.000150652 -0.000279762 38 1 -0.000324077 0.000282321 0.000174753 39 6 -0.000105479 0.000913385 -0.000750800 40 8 -0.000014702 -0.000624278 -0.000028990 41 8 -0.000071418 -0.000174636 -0.000064392 42 6 -0.000307371 0.000440583 0.000143826 43 6 0.000406681 -0.000177835 0.000076470 44 6 -0.000394030 0.000008584 -0.000182405 45 6 -0.000146488 -0.000230213 0.000017188 46 6 0.000788158 -0.000015201 -0.000574662 47 1 0.000100678 0.000028591 -0.000202075 48 1 0.000048152 0.000092245 0.000052484 49 1 -0.000200154 0.000055487 -0.000148053 50 1 -0.000097368 0.000056910 -0.000113481 51 1 -0.000016584 0.000064713 0.000123492 52 8 -0.000172815 -0.000237897 0.000183800 53 8 0.000169451 0.000647678 -0.000607328 54 8 0.000442277 0.000165475 0.000014852 55 1 -0.000362868 -0.000263508 0.000050250 56 8 0.000183091 -0.000303943 0.000073372 57 1 -0.000057643 -0.000060654 0.000116921 58 6 0.000441364 0.000418187 0.000092865 59 8 -0.000179674 -0.000185122 -0.000097745 60 8 -0.000481585 -0.000259537 -0.000018500 61 6 -0.000017234 -0.000002030 0.000025814 62 1 0.000075550 0.000019469 0.000089523 63 1 0.000015399 -0.000002497 -0.000092607 64 1 -0.000056934 0.000066002 0.000016230 65 6 -0.000307295 -0.000198542 -0.000312044 66 6 0.000274354 -0.000926072 -0.000765430 67 6 -0.001545721 0.001667131 -0.000648813 68 6 -0.000089597 -0.000747315 0.000705572 69 6 0.000099083 -0.000115346 -0.000153359 70 1 -0.000024739 0.000216097 0.000257005 71 1 0.000157210 -0.000054590 0.000141249 72 1 0.000198988 0.000129715 0.000066876 73 1 0.000109654 0.000070470 0.000149080 74 1 -0.000145963 0.000301763 0.000154896 75 8 -0.000093920 0.000663437 0.000082795 76 8 -0.000318870 0.000266615 -0.000390014 77 1 0.000335526 -0.000663282 0.000935982 78 8 0.001157489 -0.000822092 0.000593001 79 1 -0.000117167 -0.000035177 -0.000434552 80 8 0.000367634 -0.000079736 -0.000451969 81 1 -0.000016484 0.000314439 0.000112058 82 6 0.000329081 -0.000010404 0.000764460 83 8 -0.000082799 -0.000234641 -0.000337311 84 8 -0.000487323 -0.000212206 0.000035493 85 1 -0.000021883 0.000064854 -0.000055923 86 6 0.000029193 -0.000023542 0.000146615 87 1 0.000021720 0.000084681 0.000006206 88 1 -0.000095259 0.000001937 -0.000028823 89 1 0.000058161 -0.000077452 -0.000049701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667131 RMS 0.000400060 Leave Link 716 at Thu Mar 27 13:33:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001762579 RMS 0.000321338 Search for a local minimum. Step number 45 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32134D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 DE= -1.08D-03 DEPred=-1.14D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 1.1501D+00 9.6859D-01 Trust test= 9.50D-01 RLast= 3.23D-01 DXMaxT set to 9.69D-01 ITU= 1 -1 1 0 -1 1 1 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 ITU= 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00157 0.00216 0.00301 0.00393 0.00425 Eigenvalues --- 0.00508 0.00561 0.00601 0.00637 0.00732 Eigenvalues --- 0.00799 0.00863 0.00998 0.01066 0.01129 Eigenvalues --- 0.01166 0.01255 0.01281 0.01302 0.01379 Eigenvalues --- 0.01427 0.01440 0.01504 0.01524 0.01534 Eigenvalues --- 0.01556 0.01630 0.01716 0.01850 0.01896 Eigenvalues --- 0.01990 0.02148 0.02190 0.02214 0.02226 Eigenvalues --- 0.02339 0.02601 0.02957 0.03040 0.03111 Eigenvalues --- 0.03350 0.03440 0.03587 0.03760 0.03786 Eigenvalues --- 0.03860 0.04098 0.04285 0.04336 0.04455 Eigenvalues --- 0.04500 0.04588 0.04672 0.04704 0.04828 Eigenvalues --- 0.04892 0.04922 0.05029 0.05113 0.05156 Eigenvalues --- 0.05199 0.05256 0.05315 0.05333 0.05419 Eigenvalues --- 0.05438 0.05492 0.05641 0.05735 0.05787 Eigenvalues --- 0.05936 0.05990 0.06182 0.06353 0.06465 Eigenvalues --- 0.06571 0.06672 0.06781 0.06838 0.06887 Eigenvalues --- 0.07099 0.07155 0.07209 0.07346 0.07503 Eigenvalues --- 0.07563 0.07687 0.07715 0.07741 0.07956 Eigenvalues --- 0.08240 0.08773 0.09023 0.09285 0.09613 Eigenvalues --- 0.09743 0.10073 0.10101 0.10231 0.10273 Eigenvalues --- 0.10493 0.10698 0.10711 0.10719 0.11507 Eigenvalues --- 0.11814 0.12183 0.12950 0.13110 0.13255 Eigenvalues --- 0.14795 0.15656 0.15696 0.15862 0.15944 Eigenvalues --- 0.15975 0.15987 0.15995 0.16001 0.16002 Eigenvalues --- 0.16006 0.16017 0.16027 0.16043 0.16067 Eigenvalues --- 0.16088 0.16138 0.16171 0.16293 0.16312 Eigenvalues --- 0.16851 0.16944 0.17269 0.17551 0.17848 Eigenvalues --- 0.18023 0.18451 0.18631 0.18843 0.19190 Eigenvalues --- 0.19376 0.19624 0.20037 0.20617 0.20775 Eigenvalues --- 0.21292 0.21946 0.22387 0.22744 0.23386 Eigenvalues --- 0.23651 0.24017 0.24391 0.24782 0.24949 Eigenvalues --- 0.25000 0.25022 0.25069 0.25161 0.25307 Eigenvalues --- 0.25425 0.25814 0.26286 0.26441 0.26624 Eigenvalues --- 0.26855 0.27159 0.27410 0.27507 0.27729 Eigenvalues --- 0.27863 0.27924 0.28320 0.28618 0.28899 Eigenvalues --- 0.29682 0.30162 0.30349 0.30411 0.30489 Eigenvalues --- 0.30498 0.30577 0.30623 0.30652 0.30709 Eigenvalues --- 0.30761 0.30804 0.30887 0.30964 0.31004 Eigenvalues --- 0.31043 0.31068 0.31105 0.31243 0.31316 Eigenvalues --- 0.31520 0.31650 0.31760 0.31776 0.31798 Eigenvalues --- 0.31824 0.31901 0.31943 0.31954 0.31969 Eigenvalues --- 0.32126 0.32377 0.32932 0.33503 0.34072 Eigenvalues --- 0.34189 0.35735 0.37588 0.38080 0.38695 Eigenvalues --- 0.39476 0.39960 0.40378 0.40675 0.40751 Eigenvalues --- 0.40940 0.41455 0.41498 0.41641 0.41833 Eigenvalues --- 0.41995 0.42958 0.43057 0.43393 0.43608 Eigenvalues --- 0.43859 0.43898 0.44003 0.44405 0.44733 Eigenvalues --- 0.45055 0.46136 0.46684 0.47906 0.51845 Eigenvalues --- 0.52410 0.52446 0.52983 0.53378 0.53404 Eigenvalues --- 0.53486 0.53716 0.53885 0.53981 0.54090 Eigenvalues --- 0.54225 0.54262 0.55175 0.55442 0.59681 Eigenvalues --- 0.63306 0.68952 0.88195 0.89105 0.90303 Eigenvalues --- 0.90557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 RFO step: Lambda=-1.86012768D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 7.77D-04 SmlDif= 1.00D-05 RMS Error= 0.1774264992D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.45643 0.16357 0.04654 0.33346 Iteration 1 RMS(Cart)= 0.16791429 RMS(Int)= 0.00499417 Iteration 2 RMS(Cart)= 0.01577530 RMS(Int)= 0.00003729 Iteration 3 RMS(Cart)= 0.00009864 RMS(Int)= 0.00001984 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001984 ITry= 1 IFail=0 DXMaxC= 1.23D+00 DCOld= 1.00D+10 DXMaxT= 9.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53675 -0.00022 0.00107 -0.00063 0.00043 2.53719 R2 2.60985 0.00011 -0.00137 0.00211 0.00074 2.61058 R3 2.84568 0.00008 0.00106 -0.00101 0.00005 2.84573 R4 2.89465 0.00037 -0.00036 -0.00224 -0.00261 2.89204 R5 2.06790 -0.00035 -0.00089 0.00132 0.00043 2.06834 R6 2.71428 -0.00126 0.00124 -0.00200 -0.00076 2.71352 R7 2.65763 0.00140 -0.00141 0.00035 -0.00106 2.65657 R8 2.91349 0.00002 -0.00049 -0.00029 -0.00077 2.91272 R9 2.07888 -0.00003 -0.00072 0.00174 0.00102 2.07990 R10 2.65032 -0.00006 0.00243 -0.00826 -0.00583 2.64449 R11 2.85355 -0.00008 0.00031 -0.00073 -0.00042 2.85312 R12 2.07361 -0.00019 -0.00067 0.00034 -0.00033 2.07329 R13 2.68335 0.00040 0.00140 0.00083 0.00223 2.68558 R14 2.04980 -0.00007 -0.00013 0.00026 0.00013 2.04992 R15 2.70745 -0.00030 -0.00129 -0.00026 -0.00156 2.70589 R16 1.84377 -0.00041 -0.00217 0.00291 0.00074 1.84450 R17 1.83555 0.00004 0.00009 0.00008 0.00016 1.83571 R18 2.55459 -0.00022 -0.00208 0.00091 -0.00117 2.55342 R19 2.28588 -0.00019 0.00043 -0.00007 0.00036 2.28624 R20 2.71673 -0.00046 -0.00044 -0.00235 -0.00279 2.71394 R21 2.06338 -0.00005 -0.00034 0.00079 0.00045 2.06383 R22 2.06641 -0.00018 -0.00035 0.00003 -0.00033 2.06608 R23 2.06225 -0.00003 -0.00008 0.00088 0.00081 2.06306 R24 2.90605 0.00040 -0.00076 0.00146 0.00071 2.90677 R25 2.07446 0.00010 0.00001 0.00070 0.00071 2.07517 R26 2.70266 -0.00023 0.00145 0.00265 0.00414 2.70679 R27 2.89562 -0.00055 -0.00174 0.00040 -0.00135 2.89427 R28 2.91947 0.00006 0.00253 0.00329 0.00580 2.92528 R29 2.06107 -0.00010 -0.00031 0.00021 -0.00010 2.06097 R30 2.65489 0.00014 -0.00038 0.00288 0.00252 2.65741 R31 2.71687 -0.00035 0.00023 -0.00306 -0.00282 2.71405 R32 2.90274 -0.00113 -0.00173 -0.00719 -0.00894 2.89380 R33 2.07556 0.00001 -0.00023 0.00124 0.00101 2.07657 R34 2.67604 0.00057 0.00080 0.00427 0.00508 2.68112 R35 2.95482 -0.00011 0.00117 -0.00351 -0.00236 2.95246 R36 2.07583 0.00005 -0.00026 0.00098 0.00072 2.07655 R37 2.67003 0.00007 -0.00020 -0.00346 -0.00366 2.66637 R38 2.06671 -0.00008 -0.00009 0.00097 0.00088 2.06759 R39 2.70798 -0.00027 -0.00121 -0.00179 -0.00300 2.70498 R40 1.85222 0.00040 0.00070 0.00159 0.00229 1.85451 R41 1.83781 -0.00003 -0.00066 -0.00069 -0.00135 1.83645 R42 2.51463 -0.00040 0.00200 -0.00150 0.00050 2.51513 R43 2.29409 -0.00008 -0.00122 0.00132 0.00010 2.29419 R44 1.86046 0.00006 -0.00029 -0.00049 -0.00077 1.85969 R45 2.89620 0.00055 0.00134 0.00185 0.00319 2.89940 R46 2.07610 -0.00023 -0.00054 -0.00008 -0.00062 2.07548 R47 2.69918 -0.00010 -0.00066 0.00084 0.00017 2.69935 R48 2.87513 -0.00002 -0.00043 -0.00081 -0.00124 2.87389 R49 2.93706 -0.00022 -0.00033 0.00186 0.00153 2.93859 R50 2.06685 -0.00013 -0.00035 -0.00021 -0.00056 2.06628 R51 2.69399 -0.00015 -0.00125 0.00084 -0.00042 2.69357 R52 2.65464 0.00005 0.00091 -0.00077 0.00015 2.65479 R53 2.90466 0.00006 -0.00004 0.00026 0.00022 2.90489 R54 2.07595 -0.00011 -0.00037 0.00078 0.00041 2.07637 R55 2.67460 0.00003 0.00031 -0.00047 -0.00015 2.67445 R56 2.97387 0.00062 0.00154 -0.00338 -0.00183 2.97205 R57 2.06609 -0.00022 -0.00042 0.00041 -0.00001 2.06608 R58 2.69940 0.00004 0.00095 -0.00014 0.00082 2.70022 R59 2.05606 -0.00013 -0.00025 0.00066 0.00041 2.05646 R60 2.70358 -0.00020 0.00055 -0.00158 -0.00103 2.70255 R61 1.84240 0.00039 -0.00039 0.00206 0.00168 1.84408 R62 1.84677 -0.00013 0.00032 -0.00079 -0.00047 1.84630 R63 2.52217 0.00008 -0.00100 0.00297 0.00197 2.52414 R64 2.29794 -0.00046 0.00001 -0.00113 -0.00112 2.29682 R65 2.73080 0.00007 0.00054 -0.00022 0.00032 2.73112 R66 2.05859 -0.00010 -0.00035 0.00066 0.00031 2.05890 R67 2.06408 -0.00009 -0.00030 0.00047 0.00017 2.06425 R68 2.06389 -0.00005 -0.00018 0.00037 0.00020 2.06409 R69 2.95351 0.00070 0.00023 0.00337 0.00361 2.95711 R70 2.07270 -0.00023 -0.00071 -0.00006 -0.00077 2.07193 R71 2.66435 0.00016 0.00095 -0.00071 0.00024 2.66460 R72 2.91206 0.00063 -0.00016 0.00292 0.00276 2.91482 R73 2.93462 0.00017 -0.00051 -0.00405 -0.00458 2.93004 R74 2.07025 -0.00004 0.00010 -0.00156 -0.00146 2.06879 R75 2.73350 -0.00036 -0.00280 0.00194 -0.00084 2.73266 R76 2.59730 -0.00018 0.00154 -0.00043 0.00110 2.59840 R77 2.89945 0.00003 0.00074 -0.00302 -0.00231 2.89714 R78 2.07608 0.00018 0.00090 0.00247 0.00337 2.07945 R79 2.69752 -0.00114 -0.00423 -0.00436 -0.00859 2.68893 R80 2.89828 -0.00028 -0.00076 -0.00303 -0.00378 2.89451 R81 2.07059 -0.00021 0.00016 -0.00098 -0.00081 2.06978 R82 2.67814 0.00051 0.00112 0.00257 0.00369 2.68183 R83 2.07198 -0.00015 -0.00041 0.00061 0.00020 2.07218 R84 1.84522 -0.00119 -0.00134 -0.00364 -0.00497 1.84024 R85 1.83580 0.00035 0.00109 -0.00010 0.00099 1.83679 R86 1.84942 0.00005 -0.00008 0.00026 0.00018 1.84960 R87 2.52406 -0.00029 -0.00043 -0.00082 -0.00124 2.52282 R88 2.30070 -0.00007 -0.00060 0.00148 0.00088 2.30158 R89 2.72342 0.00008 0.00027 0.00070 0.00097 2.72439 R90 2.06435 -0.00009 -0.00029 0.00030 0.00001 2.06436 R91 2.06646 -0.00010 -0.00016 0.00013 -0.00003 2.06644 R92 2.05886 -0.00010 -0.00024 0.00029 0.00005 2.05891 A1 2.16221 -0.00018 -0.00016 -0.00068 -0.00084 2.16137 A2 2.10885 0.00001 -0.00055 -0.00078 -0.00133 2.10753 A3 2.01152 0.00016 0.00056 0.00150 0.00207 2.01360 A4 1.93909 -0.00036 0.00372 -0.00607 -0.00235 1.93674 A5 1.95040 0.00030 -0.00403 -0.00255 -0.00654 1.94386 A6 1.88323 0.00096 -0.00220 0.00653 0.00434 1.88757 A7 1.83144 0.00007 0.00102 0.00607 0.00708 1.83852 A8 1.92992 0.00056 0.00345 -0.00008 0.00337 1.93329 A9 1.93037 -0.00159 -0.00191 -0.00422 -0.00605 1.92432 A10 1.90702 -0.00059 -0.00310 0.00210 -0.00101 1.90601 A11 1.85797 0.00019 0.00406 -0.01128 -0.00723 1.85073 A12 1.95539 0.00030 0.00000 0.00635 0.00636 1.96175 A13 1.87737 0.00012 0.00008 -0.00175 -0.00168 1.87570 A14 1.99990 0.00053 0.00118 0.00043 0.00160 2.00151 A15 1.85851 -0.00056 -0.00189 0.00276 0.00088 1.85939 A16 1.90570 0.00039 0.00039 -0.00388 -0.00348 1.90222 A17 1.89572 -0.00011 0.00036 0.00117 0.00153 1.89725 A18 1.96701 -0.00019 -0.00053 0.00021 -0.00034 1.96667 A19 1.92165 -0.00014 -0.00064 0.00577 0.00512 1.92677 A20 1.94873 -0.00007 -0.00015 -0.00150 -0.00166 1.94706 A21 1.82292 0.00009 0.00057 -0.00126 -0.00069 1.82224 A22 2.15016 -0.00019 -0.00165 0.00177 0.00011 2.15027 A23 2.06562 0.00000 0.00057 -0.00287 -0.00231 2.06331 A24 2.06738 0.00020 0.00106 0.00106 0.00212 2.06950 A25 2.00775 0.00023 -0.00181 -0.00119 -0.00299 2.00476 A26 2.03350 0.00087 -0.00203 0.00607 0.00404 2.03754 A27 1.91045 0.00121 -0.00367 0.00507 0.00140 1.91186 A28 1.88013 -0.00006 -0.00024 -0.00047 -0.00071 1.87943 A29 2.09132 0.00037 0.00114 -0.00064 0.00052 2.09183 A30 2.10878 -0.00025 -0.00177 0.00104 -0.00071 2.10807 A31 2.08299 -0.00011 0.00052 -0.00041 0.00012 2.08311 A32 2.15310 0.00085 0.00324 0.00121 0.00446 2.15755 A33 1.83392 0.00005 -0.00033 0.00217 0.00184 1.83576 A34 1.94882 0.00018 0.00039 0.00106 0.00145 1.95027 A35 1.93561 -0.00002 0.00020 -0.00047 -0.00027 1.93534 A36 1.90959 -0.00007 0.00031 -0.00031 0.00001 1.90960 A37 1.92200 -0.00007 -0.00020 -0.00113 -0.00133 1.92067 A38 1.91256 -0.00008 -0.00038 -0.00122 -0.00160 1.91096 A39 1.85000 -0.00017 -0.00134 -0.00153 -0.00285 1.84715 A40 1.96546 0.00010 0.00019 0.00013 0.00027 1.96573 A41 2.00199 0.00064 0.00171 0.00079 0.00252 2.00451 A42 1.91958 0.00012 -0.00246 0.00243 -0.00002 1.91956 A43 1.86315 0.00012 0.00136 -0.00359 -0.00223 1.86092 A44 1.86088 -0.00079 0.00038 0.00165 0.00205 1.86293 A45 1.90030 -0.00013 -0.00309 0.00460 0.00153 1.90183 A46 1.96927 -0.00017 0.00052 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0.00518 0.00412 0.00930 -2.59990 D138 -0.46514 -0.00016 0.00479 0.00124 0.00603 -0.45911 D139 -2.52589 -0.00008 0.00485 0.00365 0.00851 -2.51738 D140 1.63119 -0.00013 0.00470 0.00250 0.00720 1.63840 D141 -2.58805 -0.00001 0.00429 0.00345 0.00775 -2.58030 D142 1.63439 0.00007 0.00436 0.00587 0.01023 1.64461 D143 -0.49171 0.00002 0.00420 0.00472 0.00892 -0.48279 D144 -0.60379 -0.00008 -0.00444 -0.00564 -0.01007 -0.61386 D145 -2.71043 -0.00010 -0.00495 -0.00786 -0.01280 -2.72323 D146 1.49459 0.00022 -0.00504 -0.00802 -0.01305 1.48154 D147 -2.41481 -0.00009 -0.01246 0.02618 0.01371 -2.40110 D148 -0.29504 -0.00002 -0.01291 0.02706 0.01415 -0.28089 D149 1.71730 -0.00030 -0.01227 0.02659 0.01432 1.73162 D150 0.84031 0.00003 -0.00138 0.00192 0.00055 0.84086 D151 2.93717 0.00004 -0.00247 0.00734 0.00488 2.94205 D152 -1.32053 -0.00015 -0.00373 0.01080 0.00707 -1.31346 D153 2.90062 0.00004 -0.00113 0.00107 -0.00005 2.90058 D154 -1.28571 0.00005 -0.00221 0.00649 0.00429 -1.28142 D155 0.73979 -0.00014 -0.00347 0.00995 0.00648 0.74626 D156 -1.30631 -0.00005 -0.00123 0.00068 -0.00054 -1.30686 D157 0.79054 -0.00004 -0.00232 0.00610 0.00379 0.79433 D158 2.81603 -0.00023 -0.00358 0.00956 0.00598 2.82201 D159 1.04335 0.00022 -0.00604 0.01560 0.00955 1.05291 D160 -3.08912 0.00012 -0.00575 0.01407 0.00832 -3.08080 D161 -1.04971 0.00005 -0.00621 0.01325 0.00705 -1.04267 D162 -2.20866 0.00009 -0.00473 0.00018 -0.00455 -2.21321 D163 -0.17546 0.00004 -0.00253 0.00044 -0.00209 -0.17755 D164 1.92730 0.00000 -0.00565 -0.00219 -0.00785 1.91945 D165 2.00577 0.00012 -0.00358 -0.00721 -0.01079 1.99498 D166 -2.24421 0.00007 -0.00138 -0.00695 -0.00833 -2.25254 D167 -0.14146 0.00002 -0.00450 -0.00958 -0.01408 -0.15554 D168 -0.05159 0.00017 -0.00364 -0.00699 -0.01064 -0.06222 D169 1.98162 0.00012 -0.00144 -0.00674 -0.00818 1.97344 D170 -2.19882 0.00007 -0.00456 -0.00937 -0.01393 -2.21275 D171 1.82542 0.00009 0.00548 0.00451 0.01000 1.83542 D172 -0.36174 -0.00005 0.00336 0.01028 0.01363 -0.34811 D173 -2.44069 -0.00007 0.00372 0.01020 0.01392 -2.42677 D174 2.74816 0.00013 0.00595 0.00300 0.00895 2.75712 D175 -1.45332 0.00016 0.00457 -0.00020 0.00438 -1.44894 D176 0.66016 -0.00020 0.00593 0.00045 0.00638 0.66654 D177 3.11408 -0.00015 -0.00469 0.00196 -0.00273 3.11135 D178 0.02751 0.00003 -0.00367 0.00889 0.00523 0.03274 D179 3.13947 0.00002 0.00344 -0.00003 0.00342 -3.14030 D180 -1.05488 -0.00001 0.00262 0.00120 0.00381 -1.05107 D181 1.05374 0.00000 0.00284 0.00086 0.00371 1.05745 D182 -2.41361 -0.00044 -0.00814 0.02272 0.01458 -2.39903 D183 1.74831 0.00002 -0.00850 0.03016 0.02165 1.76996 D184 -0.33699 -0.00007 -0.00886 0.02747 0.01860 -0.31838 D185 1.85855 -0.00042 -0.00740 0.02011 0.01270 1.87125 D186 -0.26272 0.00004 -0.00775 0.02755 0.01977 -0.24295 D187 -2.34801 -0.00005 -0.00811 0.02486 0.01672 -2.33129 D188 -0.41295 -0.00045 -0.00804 0.02055 0.01250 -0.40044 D189 -2.53421 0.00001 -0.00840 0.02799 0.01958 -2.51464 D190 1.66368 -0.00008 -0.00876 0.02530 0.01653 1.68021 D191 -0.84090 -0.00006 0.00532 -0.01682 -0.01150 -0.85240 D192 -2.87704 -0.00007 0.00606 -0.01974 -0.01368 -2.89072 D193 1.40410 0.00049 0.00545 -0.02107 -0.01563 1.38847 D194 2.35216 -0.00002 -0.01002 -0.00879 -0.01883 2.33333 D195 -0.81851 -0.00036 -0.00325 -0.03757 -0.04083 -0.85934 D196 -1.90682 0.00027 -0.01016 -0.00955 -0.01972 -1.92654 D197 1.20569 -0.00008 -0.00340 -0.03832 -0.04171 1.16398 D198 0.09286 -0.00001 -0.00975 -0.00736 -0.01710 0.07575 D199 -3.07782 -0.00036 -0.00298 -0.03614 -0.03910 -3.11692 D200 1.75112 0.00005 0.00206 0.01754 0.01958 1.77070 D201 -0.35822 0.00021 0.00759 0.01431 0.02191 -0.33631 D202 -2.43885 0.00009 0.00764 0.00815 0.01578 -2.42307 D203 -0.31532 -0.00024 -0.00227 0.02741 0.02514 -0.29018 D204 -2.42466 -0.00008 0.00326 0.02418 0.02748 -2.39718 D205 1.77790 -0.00020 0.00332 0.01801 0.02135 1.79925 D206 -2.42399 -0.00012 -0.00214 0.01524 0.01306 -2.41093 D207 1.74986 0.00005 0.00339 0.01201 0.01540 1.76525 D208 -0.33077 -0.00008 0.00344 0.00584 0.00927 -0.32151 D209 1.16303 0.00032 0.00127 -0.01407 -0.01284 1.15019 D210 -0.92974 0.00001 -0.00131 -0.00360 -0.00490 -0.93463 D211 -2.97238 0.00061 0.00138 0.00247 0.00383 -2.96854 D212 0.55318 0.00001 0.03046 -0.07662 -0.04615 0.50703 D213 2.68385 0.00011 0.02800 -0.08107 -0.05308 2.63077 D214 -1.55842 -0.00020 0.02893 -0.08860 -0.05967 -1.61809 D215 -0.72621 0.00003 -0.00238 -0.01749 -0.01987 -0.74607 D216 1.30803 0.00017 -0.00433 -0.00904 -0.01338 1.29465 D217 -2.96881 0.00004 -0.00571 -0.00802 -0.01373 -2.98253 D218 1.38121 -0.00014 -0.00834 -0.01295 -0.02130 1.35991 D219 -2.86774 -0.00001 -0.01029 -0.00450 -0.01481 -2.88255 D220 -0.86139 -0.00013 -0.01167 -0.00348 -0.01516 -0.87655 D221 -2.80382 -0.00039 -0.00892 -0.00560 -0.01451 -2.81833 D222 -0.76959 -0.00026 -0.01087 0.00285 -0.00803 -0.77761 D223 1.23677 -0.00039 -0.01225 0.00388 -0.00837 1.22839 D224 -2.85306 0.00028 0.06129 0.12046 0.18180 -2.67126 D225 -0.73995 0.00016 0.06246 0.11585 0.17825 -0.56170 D226 1.35496 0.00003 0.06181 0.11815 0.17997 1.53493 D227 -1.05850 -0.00040 0.00730 -0.00771 -0.00044 -1.05894 D228 1.03096 0.00005 0.00760 -0.01239 -0.00483 1.02613 D229 3.11914 0.00004 0.00726 -0.01005 -0.00281 3.11634 D230 -3.09274 -0.00040 0.00833 -0.01178 -0.00345 -3.09619 D231 -1.00328 0.00005 0.00864 -0.01646 -0.00784 -1.01113 D232 1.08490 0.00003 0.00830 -0.01411 -0.00582 1.07908 D233 1.15309 -0.00047 0.00945 -0.01819 -0.00874 1.14434 D234 -3.04064 -0.00002 0.00976 -0.02287 -0.01314 -3.05378 D235 -0.95245 -0.00003 0.00942 -0.02053 -0.01112 -0.96357 D236 1.09386 -0.00005 -0.01591 0.01210 -0.00380 1.09007 D237 -1.12055 -0.00022 -0.01736 0.01771 0.00035 -1.12020 D238 3.11323 -0.00029 -0.01628 0.01006 -0.00622 3.10701 D239 3.10605 -0.00014 0.00377 -0.01042 -0.00668 3.09937 D240 -0.00617 0.00020 -0.00304 0.01860 0.01559 0.00942 D241 -0.98534 0.00000 0.00701 -0.01681 -0.00980 -0.99514 D242 1.12375 -0.00001 0.00702 -0.01584 -0.00882 1.11493 D243 -3.07652 -0.00001 0.00658 -0.01551 -0.00893 -3.08545 Item Value Threshold Converged? Maximum Force 0.001763 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 1.228058 0.001800 NO RMS Displacement 0.176757 0.001200 NO Predicted change in Energy=-7.137075D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:33:11 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.174602 -0.166016 -0.552452 2 6 0 5.816200 -0.396213 1.381519 3 6 0 6.628345 0.730136 2.024864 4 6 0 6.916726 1.814657 0.968267 5 6 0 7.333030 1.146847 -0.320235 6 1 0 7.592625 0.283979 2.312096 7 1 0 6.006311 2.407397 0.814935 8 1 0 7.796352 1.752021 -1.092134 9 1 0 5.605158 -1.189620 2.105350 10 8 0 6.550067 -1.032335 0.323838 11 8 0 4.622545 0.154199 0.883020 12 8 0 6.041933 1.204194 3.203727 13 1 0 5.070684 1.207286 3.106907 14 8 0 7.884895 2.759746 1.403144 15 1 0 8.721127 2.284384 1.538789 16 6 0 7.637798 -0.780408 -1.846940 17 8 0 7.912941 -2.102096 -1.903641 18 8 0 7.747869 -0.108298 -2.846853 19 6 0 8.242397 -2.895788 -0.752965 20 1 0 8.884624 -3.694310 -1.130673 21 1 0 8.786888 -2.315555 -0.003157 22 1 0 7.343100 -3.320314 -0.302520 23 6 0 2.192174 -0.035986 1.065748 24 6 0 1.267974 -0.236157 -1.172928 25 6 0 2.037460 -1.579289 -1.160411 26 6 0 3.480820 -1.297660 -0.733350 27 6 0 3.516284 -0.741299 0.726178 28 1 0 1.529912 -0.816893 1.462601 29 1 0 2.043640 -1.963380 -2.189952 30 1 0 4.055600 -2.233794 -0.761271 31 1 0 3.631595 -1.574790 1.425534 32 1 0 1.549285 0.325229 -2.064642 33 8 0 1.589064 0.583464 -0.076283 34 8 0 -0.151917 -0.397465 -1.316457 35 8 0 1.502670 -2.540896 -0.264717 36 1 0 0.690039 -2.909917 -0.672794 37 8 0 3.995377 -0.369975 -1.663676 38 1 0 4.698497 0.127496 -1.213609 39 6 0 2.296431 1.042062 2.148656 40 8 0 1.437225 2.053313 2.045904 41 8 0 3.064346 0.933883 3.082721 42 6 0 -2.170288 0.362252 -0.308450 43 6 0 -3.767864 -1.224080 -1.022648 44 6 0 -3.041825 -2.167390 -0.022068 45 6 0 -1.512430 -2.078230 -0.148516 46 6 0 -0.981822 -0.597824 -0.167521 47 1 0 -2.748833 0.344621 0.624948 48 1 0 -3.333137 -3.198258 -0.266478 49 1 0 -1.092714 -2.603798 0.713444 50 1 0 -0.445016 -0.363143 0.749550 51 1 0 -3.978572 -1.737989 -1.964502 52 8 0 -2.976171 -0.098504 -1.394121 53 8 0 -4.958321 -0.796064 -0.411721 54 8 0 -3.362889 -1.861074 1.321822 55 1 0 -4.328286 -1.974568 1.407824 56 8 0 -1.082519 -2.770319 -1.322369 57 1 0 -0.854635 -2.073463 -1.968143 58 6 0 -1.708879 1.797511 -0.508332 59 8 0 -2.383744 2.449248 -1.459087 60 8 0 -0.852092 2.305460 0.188205 61 6 0 -2.002394 3.829566 -1.654110 62 1 0 -2.646962 4.195412 -2.452700 63 1 0 -2.158702 4.398663 -0.734906 64 1 0 -0.951234 3.890215 -1.944691 65 6 0 -7.390624 -0.816031 -0.272568 66 6 0 -7.203425 1.546243 0.085683 67 6 0 -6.260684 1.768988 -1.124984 68 6 0 -6.223640 0.533482 -2.031931 69 6 0 -6.141791 -0.758817 -1.213769 70 1 0 -8.113762 -1.503472 -0.727133 71 1 0 -5.245176 1.982824 -0.759072 72 1 0 -7.171498 0.511601 -2.580315 73 1 0 -6.142914 -1.623827 -1.887697 74 1 0 -6.615225 1.311953 0.978779 75 8 0 -8.067238 0.417700 -0.181347 76 8 0 -7.980572 2.643573 0.373049 77 1 0 -8.125670 3.126716 -0.459919 78 8 0 -6.759006 2.879391 -1.862128 79 1 0 -6.466244 2.745708 -2.779286 80 8 0 -5.207904 0.664026 -3.014410 81 1 0 -4.346267 0.718796 -2.553366 82 6 0 -7.030773 -1.449636 1.086924 83 8 0 -7.510060 -0.753969 2.120657 84 8 0 -6.424171 -2.500441 1.192894 85 1 0 0.896544 1.987781 1.226250 86 6 0 -7.260916 -1.313268 3.425866 87 1 0 -7.663544 -2.326893 3.487639 88 1 0 -6.187023 -1.337809 3.630603 89 1 0 -7.769059 -0.648658 4.123833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316830 0.0222292 0.0219101 Leave Link 202 at Thu Mar 27 13:33:11 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7779.7168796396 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:33:11 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 718 728 736 736 741 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:33:13 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:33:13 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.001999 0.017012 0.006654 Rot= 0.999997 -0.002079 0.000887 -0.001273 Ang= -0.30 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.85877756642 Leave Link 401 at Thu Mar 27 13:33:19 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.85385991664 DIIS: error= 5.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.85385991664 IErMin= 1 ErrMin= 5.78D-03 ErrMax= 5.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-02 BMatP= 6.64D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.343 Goal= None Shift= 0.000 GapD= 1.343 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.89D-04 MaxDP=3.24D-02 OVMax= 4.20D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.89D-04 CP: 9.99D-01 E= -2856.96737832230 Delta-E= -0.113518405653 Rises=F Damp=F DIIS: error= 9.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96737832230 IErMin= 2 ErrMin= 9.22D-04 ErrMax= 9.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 6.64D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.22D-03 Coeff-Com: -0.471D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.467D-01 0.105D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.55D-05 MaxDP=1.13D-02 DE=-1.14D-01 OVMax= 1.19D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.84D-05 CP: 9.98D-01 1.07D+00 E= -2856.96698488203 Delta-E= 0.000393440263 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96737832230 IErMin= 2 ErrMin= 9.22D-04 ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-03 BMatP= 1.40D-03 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-01 Coeff-Com: -0.458D-01 0.640D+00 0.406D+00 Coeff-En: 0.000D+00 0.566D+00 0.434D+00 Coeff: -0.945D-02 0.581D+00 0.428D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=9.03D-03 DE= 3.93D-04 OVMax= 9.66D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.76D-05 CP: 9.99D-01 1.08D+00 3.83D-01 E= -2856.96889550811 Delta-E= -0.001910626081 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96889550811 IErMin= 4 ErrMin= 3.73D-04 ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: -0.165D-01 0.192D+00 0.239D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.105D-01 0.990D+00 Coeff: -0.165D-01 0.191D+00 0.238D+00 0.587D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=2.03D-03 DE=-1.91D-03 OVMax= 3.56D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.04D-05 CP: 9.98D-01 1.09D+00 4.90D-01 6.93D-01 E= -2856.96900624589 Delta-E= -0.000110737772 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96900624589 IErMin= 5 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.488D-02 0.436D-01 0.106D+00 0.395D+00 0.461D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.880D-01 0.912D+00 Coeff: -0.488D-02 0.436D-01 0.106D+00 0.394D+00 0.461D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=9.02D-04 DE=-1.11D-04 OVMax= 1.08D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96867629203 Delta-E= 0.000329953857 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96867629203 IErMin= 1 ErrMin= 8.81D-05 ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-06 BMatP= 8.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=9.02D-04 DE= 3.30D-04 OVMax= 4.78D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -2856.96868020955 Delta-E= -0.000003917517 Rises=F Damp=F DIIS: error= 6.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96868020955 IErMin= 2 ErrMin= 6.49D-05 ErrMax= 6.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 8.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D+00 0.615D+00 Coeff: 0.385D+00 0.615D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=7.08D-04 DE=-3.92D-06 OVMax= 7.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 9.81D-01 E= -2856.96868055127 Delta-E= -0.000000341719 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96868055127 IErMin= 2 ErrMin= 6.49D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 4.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01 0.487D+00 0.501D+00 Coeff: 0.113D-01 0.487D+00 0.501D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.99D-04 DE=-3.42D-07 OVMax= 4.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.28D-07 CP: 1.00D+00 9.98D-01 5.37D-01 E= -2856.96868350780 Delta-E= -0.000002956536 Rises=F Damp=F DIIS: error= 9.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96868350780 IErMin= 4 ErrMin= 9.80D-06 ErrMax= 9.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 3.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-02 0.283D+00 0.308D+00 0.413D+00 Coeff: -0.421D-02 0.283D+00 0.308D+00 0.413D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=5.22D-05 DE=-2.96D-06 OVMax= 8.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 9.99D-01 5.34D-01 4.69D-01 E= -2856.96868360393 Delta-E= -0.000000096128 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96868360393 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.131D+00 0.144D+00 0.230D+00 0.498D+00 Coeff: -0.300D-02 0.131D+00 0.144D+00 0.230D+00 0.498D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.20D-08 MaxDP=1.05D-05 DE=-9.61D-08 OVMax= 1.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 9.99D-01 5.33D-01 4.76D-01 6.81D-01 E= -2856.96868360683 Delta-E= -0.000000002896 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96868360683 IErMin= 6 ErrMin= 4.26D-07 ErrMax= 4.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 4.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.434D-01 0.480D-01 0.834D-01 0.253D+00 0.573D+00 Coeff: -0.118D-02 0.434D-01 0.480D-01 0.834D-01 0.253D+00 0.573D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=3.00D-06 DE=-2.90D-09 OVMax= 5.98D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.27D-08 CP: 1.00D+00 9.99D-01 5.33D-01 4.79D-01 7.15D-01 CP: 8.12D-01 E= -2856.96868360694 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96868360694 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03 0.574D-02 0.649D-02 0.148D-01 0.796D-01 0.377D+00 Coeff-Com: 0.517D+00 Coeff: -0.251D-03 0.574D-02 0.649D-02 0.148D-01 0.796D-01 0.377D+00 Coeff: 0.517D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.18D-06 DE=-1.16D-10 OVMax= 2.21D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.01D-09 CP: 1.00D+00 9.99D-01 5.33D-01 4.81D-01 7.20D-01 CP: 8.73D-01 6.53D-01 E= -2856.96868360680 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 4.91D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96868360694 IErMin= 8 ErrMin= 4.91D-08 ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-12 BMatP= 7.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-04-0.358D-02-0.390D-02-0.479D-02 0.577D-02 0.125D+00 Coeff-Com: 0.293D+00 0.589D+00 Coeff: 0.408D-04-0.358D-02-0.390D-02-0.479D-02 0.577D-02 0.125D+00 Coeff: 0.293D+00 0.589D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=3.17D-07 DE= 1.38D-10 OVMax= 4.40D-07 SCF Done: E(RB3LYP) = -2856.96868361 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0086 KE= 2.832478165027D+03 PE=-2.225073178664D+04 EE= 8.781568058365D+03 Leave Link 502 at Thu Mar 27 13:36:40 2014, MaxMem= 1048576000 cpu: 1601.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:36:40 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:36:40 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:37:36 2014, MaxMem= 1048576000 cpu: 440.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.81488943D+00-1.65075296D+00-3.66930647D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552860 0.000482972 -0.000225501 2 6 0.001087255 0.000307514 -0.001458220 3 6 0.001715118 -0.000237208 -0.000333695 4 6 -0.000048460 -0.000012676 -0.000204905 5 6 0.000220520 0.000193865 -0.000332825 6 1 0.000177448 0.000391898 -0.000025398 7 1 0.000101648 -0.000420426 -0.000169155 8 1 -0.000050151 -0.000061618 0.000135478 9 1 0.000266434 -0.000549373 -0.000680678 10 8 -0.000526572 -0.000422740 0.001205030 11 8 -0.001860249 -0.000778993 -0.001232853 12 8 -0.001966893 -0.001133632 0.001772813 13 1 -0.001349966 0.002023205 -0.000814609 14 8 0.000015230 -0.000174310 -0.000273612 15 1 -0.000065106 -0.000025125 0.000256755 16 6 -0.000590087 -0.000280175 -0.000425806 17 8 0.000395301 0.000135595 -0.000038731 18 8 -0.000025191 -0.000142013 0.000399079 19 6 -0.000030927 -0.000193743 0.000148505 20 1 -0.000079058 0.000145066 -0.000034157 21 1 -0.000015852 -0.000112996 -0.000050845 22 1 0.000256800 -0.000028355 -0.000085212 23 6 0.000406208 0.000761670 -0.001381068 24 6 0.000597778 -0.000366786 0.000519292 25 6 -0.001131031 -0.001138914 -0.000067168 26 6 0.001074784 -0.001222371 0.000402833 27 6 0.000311963 -0.000340356 0.000828172 28 1 -0.000026299 0.000411906 -0.000325701 29 1 0.000264248 0.000448893 0.000175862 30 1 -0.000707863 -0.000254893 0.000100207 31 1 0.000342506 -0.000021060 0.000107025 32 1 0.000206286 -0.000581021 -0.000115621 33 8 -0.000352586 -0.000649280 0.001470939 34 8 -0.000055736 0.001289585 0.000041001 35 8 -0.000922286 0.000633134 0.000055775 36 1 0.000821899 0.000550570 -0.000520698 37 8 0.000304072 0.001104473 -0.000331301 38 1 0.000024668 0.001444470 -0.000192098 39 6 0.000539778 -0.000570828 0.001456719 40 8 0.000708408 0.000243808 -0.000125285 41 8 -0.000779719 0.000637845 0.000111360 42 6 0.001522828 -0.000179906 -0.000530442 43 6 0.000240425 -0.000779761 0.000272238 44 6 -0.000116789 -0.000145643 0.000154211 45 6 -0.000083318 -0.000262134 -0.000553077 46 6 -0.000068703 0.000390363 0.000881767 47 1 -0.000079997 0.000071531 -0.000174259 48 1 -0.000058339 0.000300536 -0.000076446 49 1 -0.000440191 -0.000007947 -0.000059973 50 1 0.000261497 -0.000139544 -0.000268085 51 1 0.000085515 -0.000048996 0.000070874 52 8 -0.000505486 0.000127311 0.000681105 53 8 -0.000406646 0.000066698 -0.000722430 54 8 0.000300134 0.000101601 0.000136496 55 1 0.000281377 -0.000234465 -0.000277011 56 8 -0.000163553 -0.001210841 0.000512965 57 1 -0.000026816 0.000110924 -0.000109446 58 6 -0.001291058 0.001020151 -0.000451505 59 8 0.000616298 -0.000983610 0.000451991 60 8 0.000804480 -0.000093778 0.000257882 61 6 -0.000222602 0.000360808 -0.000345614 62 1 0.000013120 -0.000181211 0.000218385 63 1 -0.000017297 -0.000120781 -0.000139236 64 1 -0.000079388 -0.000013460 0.000066188 65 6 0.001203612 0.000341490 0.000095616 66 6 0.001312158 -0.001335037 0.002936063 67 6 -0.002084817 0.000945516 0.001195723 68 6 0.001731467 -0.000233793 0.000224252 69 6 -0.000775571 0.000429573 0.000377613 70 1 -0.000121681 0.000188301 0.000400538 71 1 -0.001002589 0.000494742 -0.000722258 72 1 -0.000120491 -0.000429846 -0.000342132 73 1 0.000303869 0.000198772 0.000251313 74 1 -0.000033827 -0.000354535 0.000753468 75 8 -0.000745376 0.000178127 -0.000524603 76 8 0.000332617 -0.000466463 0.001773552 77 1 0.000581840 -0.001507801 -0.002347787 78 8 0.001086184 0.000657162 -0.003057950 79 1 0.000703839 0.002365041 -0.000182330 80 8 -0.001277120 -0.000896823 -0.000512720 81 1 -0.000027569 0.000899888 -0.000133031 82 6 -0.002543756 -0.001708739 0.000420043 83 8 0.000496408 0.000207553 -0.000123767 84 8 0.000696534 0.000859908 -0.000227433 85 1 -0.000086854 -0.000502752 0.000112125 86 6 -0.000020643 0.000100786 0.000006434 87 1 0.000088482 0.000071574 -0.000055495 88 1 -0.000161925 -0.000036285 0.000002914 89 1 0.000092534 -0.000101783 -0.000058429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003057950 RMS 0.000736980 Leave Link 716 at Thu Mar 27 13:37:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004590289 RMS 0.000735057 Search for a local minimum. Step number 46 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73506D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 DE= 7.56D-04 DEPred=-7.14D-04 R=-1.06D+00 Trust test=-1.06D+00 RLast= 4.94D-01 DXMaxT set to 4.84D-01 ITU= -1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 -1 1 1 -1 -1 -1 ITU= -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00197 0.00267 0.00313 0.00403 0.00462 Eigenvalues --- 0.00499 0.00565 0.00628 0.00685 0.00720 Eigenvalues --- 0.00791 0.00858 0.00997 0.01032 0.01142 Eigenvalues --- 0.01210 0.01272 0.01295 0.01334 0.01410 Eigenvalues --- 0.01414 0.01432 0.01474 0.01520 0.01550 Eigenvalues --- 0.01564 0.01615 0.01717 0.01874 0.01985 Eigenvalues --- 0.01988 0.02189 0.02212 0.02225 0.02334 Eigenvalues --- 0.02433 0.02640 0.02990 0.03064 0.03097 Eigenvalues --- 0.03376 0.03533 0.03615 0.03726 0.03784 Eigenvalues --- 0.03847 0.04136 0.04301 0.04348 0.04471 Eigenvalues --- 0.04499 0.04584 0.04696 0.04722 0.04835 Eigenvalues --- 0.04894 0.04953 0.05026 0.05149 0.05192 Eigenvalues --- 0.05208 0.05311 0.05335 0.05371 0.05432 Eigenvalues --- 0.05476 0.05496 0.05657 0.05733 0.05763 Eigenvalues --- 0.05920 0.06125 0.06172 0.06418 0.06482 Eigenvalues --- 0.06576 0.06651 0.06727 0.06828 0.06946 Eigenvalues --- 0.07081 0.07154 0.07253 0.07440 0.07511 Eigenvalues --- 0.07566 0.07692 0.07727 0.07792 0.07958 Eigenvalues --- 0.08215 0.08764 0.09009 0.09285 0.09540 Eigenvalues --- 0.09718 0.10078 0.10094 0.10234 0.10269 Eigenvalues --- 0.10463 0.10698 0.10704 0.10712 0.11507 Eigenvalues --- 0.11791 0.12288 0.12915 0.13086 0.13281 Eigenvalues --- 0.14782 0.15637 0.15754 0.15781 0.15935 Eigenvalues --- 0.15960 0.15990 0.15996 0.16000 0.16002 Eigenvalues --- 0.16007 0.16016 0.16026 0.16049 0.16059 Eigenvalues --- 0.16115 0.16150 0.16166 0.16283 0.16302 Eigenvalues --- 0.16853 0.17032 0.17475 0.17550 0.17869 Eigenvalues --- 0.18084 0.18429 0.18649 0.18864 0.19153 Eigenvalues --- 0.19231 0.19609 0.20392 0.20712 0.20805 Eigenvalues --- 0.21333 0.22036 0.22288 0.22700 0.23214 Eigenvalues --- 0.23441 0.23780 0.24199 0.24576 0.24946 Eigenvalues --- 0.24985 0.25011 0.25046 0.25121 0.25179 Eigenvalues --- 0.25583 0.25766 0.26149 0.26382 0.26636 Eigenvalues --- 0.26875 0.27072 0.27385 0.27534 0.27786 Eigenvalues --- 0.27895 0.27917 0.28462 0.28719 0.29121 Eigenvalues --- 0.29754 0.29860 0.30279 0.30358 0.30431 Eigenvalues --- 0.30494 0.30518 0.30581 0.30648 0.30749 Eigenvalues --- 0.30786 0.30825 0.30887 0.30972 0.30998 Eigenvalues --- 0.31051 0.31072 0.31132 0.31158 0.31262 Eigenvalues --- 0.31501 0.31584 0.31679 0.31776 0.31796 Eigenvalues --- 0.31815 0.31897 0.31943 0.31950 0.31960 Eigenvalues --- 0.32089 0.32365 0.32841 0.33466 0.33802 Eigenvalues --- 0.34205 0.34630 0.37482 0.37969 0.38687 Eigenvalues --- 0.39461 0.39871 0.40355 0.40679 0.40733 Eigenvalues --- 0.40934 0.41303 0.41541 0.41594 0.41792 Eigenvalues --- 0.41972 0.42879 0.43105 0.43486 0.43579 Eigenvalues --- 0.43873 0.43890 0.43989 0.44383 0.45008 Eigenvalues --- 0.45125 0.46094 0.46887 0.48571 0.51535 Eigenvalues --- 0.52281 0.52430 0.52752 0.53377 0.53415 Eigenvalues --- 0.53488 0.53718 0.53898 0.53931 0.54056 Eigenvalues --- 0.54259 0.54281 0.54889 0.55266 0.59684 Eigenvalues --- 0.63312 0.69034 0.88196 0.89096 0.90307 Eigenvalues --- 0.90586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-6.29697891D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=T DC= 7.77D-04 SmlDif= 1.00D-05 RMS Error= 0.2094797330D-02 NUsed= 5 EDIIS=T EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34033 0.00106 0.32044 0.22087 0.11730 Iteration 1 RMS(Cart)= 0.10564307 RMS(Int)= 0.00197023 Iteration 2 RMS(Cart)= 0.00549278 RMS(Int)= 0.00003472 Iteration 3 RMS(Cart)= 0.00001212 RMS(Int)= 0.00003444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003444 ITry= 1 IFail=0 DXMaxC= 5.00D-01 DCOld= 1.00D+10 DXMaxT= 4.84D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53719 0.00030 0.00041 -0.00076 -0.00035 2.53684 R2 2.61058 0.00065 -0.00100 0.00141 0.00041 2.61099 R3 2.84573 0.00023 0.00060 -0.00003 0.00057 2.84630 R4 2.89204 -0.00062 0.00232 -0.00119 0.00113 2.89317 R5 2.06834 -0.00010 -0.00076 -0.00051 -0.00127 2.06707 R6 2.71352 -0.00053 0.00153 -0.00484 -0.00331 2.71021 R7 2.65657 -0.00036 -0.00010 0.00247 0.00237 2.65894 R8 2.91272 -0.00011 0.00019 -0.00008 0.00011 2.91283 R9 2.07990 -0.00001 -0.00121 0.00052 -0.00070 2.07920 R10 2.64449 0.00250 0.00636 -0.00323 0.00314 2.64763 R11 2.85312 0.00024 0.00105 -0.00123 -0.00017 2.85295 R12 2.07329 -0.00029 -0.00043 -0.00011 -0.00053 2.07275 R13 2.68558 -0.00017 -0.00147 0.00168 0.00020 2.68578 R14 2.04992 -0.00015 -0.00031 0.00008 -0.00023 2.04969 R15 2.70589 -0.00223 0.00034 -0.00203 -0.00169 2.70420 R16 1.84450 0.00143 -0.00117 0.00072 -0.00045 1.84405 R17 1.83571 -0.00001 -0.00009 0.00014 0.00004 1.83576 R18 2.55342 0.00017 0.00013 -0.00086 -0.00073 2.55270 R19 2.28624 -0.00041 -0.00036 -0.00006 -0.00042 2.28582 R20 2.71394 0.00013 0.00248 -0.00275 -0.00026 2.71368 R21 2.06383 -0.00014 -0.00077 0.00041 -0.00036 2.06348 R22 2.06608 -0.00010 -0.00011 -0.00008 -0.00019 2.06589 R23 2.06306 -0.00023 -0.00101 0.00079 -0.00022 2.06283 R24 2.90677 -0.00069 0.00057 -0.00314 -0.00258 2.90419 R25 2.07517 -0.00040 -0.00103 0.00089 -0.00014 2.07504 R26 2.70679 -0.00167 -0.00325 0.00135 -0.00185 2.70494 R27 2.89427 0.00099 0.00050 -0.00022 0.00028 2.89455 R28 2.92528 -0.00060 -0.00426 0.00123 -0.00304 2.92223 R29 2.06097 -0.00015 -0.00067 0.00103 0.00036 2.06133 R30 2.65741 -0.00014 -0.00299 0.00371 0.00076 2.65816 R31 2.71405 -0.00027 0.00327 -0.00420 -0.00093 2.71312 R32 2.89380 0.00072 0.00736 -0.00624 0.00111 2.89491 R33 2.07657 -0.00032 -0.00122 0.00067 -0.00055 2.07601 R34 2.68112 -0.00105 -0.00453 0.00429 -0.00024 2.68087 R35 2.95246 -0.00055 0.00097 0.00111 0.00202 2.95448 R36 2.07655 -0.00016 -0.00109 0.00101 -0.00008 2.07646 R37 2.66637 0.00214 0.00344 -0.00172 0.00173 2.66810 R38 2.06759 0.00012 -0.00097 0.00076 -0.00021 2.06738 R39 2.70498 0.00007 0.00229 -0.00173 0.00057 2.70554 R40 1.85451 -0.00067 -0.00185 0.00157 -0.00028 1.85422 R41 1.83645 0.00067 0.00120 -0.00075 0.00045 1.83690 R42 2.51513 -0.00059 -0.00042 -0.00024 -0.00066 2.51447 R43 2.29419 -0.00047 -0.00054 -0.00004 -0.00059 2.29360 R44 1.85969 -0.00001 0.00074 -0.00057 0.00017 1.85986 R45 2.89940 -0.00058 -0.00230 0.00225 -0.00005 2.89935 R46 2.07548 -0.00011 0.00003 -0.00045 -0.00041 2.07507 R47 2.69935 -0.00017 -0.00030 -0.00064 -0.00093 2.69842 R48 2.87389 -0.00008 0.00112 -0.00102 0.00010 2.87399 R49 2.93859 0.00027 -0.00187 0.00105 -0.00083 2.93776 R50 2.06628 -0.00005 0.00017 -0.00041 -0.00024 2.06604 R51 2.69357 -0.00011 -0.00018 -0.00103 -0.00120 2.69237 R52 2.65479 0.00061 -0.00001 0.00058 0.00056 2.65535 R53 2.90489 -0.00001 -0.00039 0.00117 0.00077 2.90566 R54 2.07637 -0.00025 -0.00083 0.00034 -0.00048 2.07588 R55 2.67445 -0.00029 0.00009 0.00038 0.00047 2.67492 R56 2.97205 0.00145 0.00330 -0.00053 0.00276 2.97481 R57 2.06608 -0.00021 -0.00054 0.00007 -0.00047 2.06562 R58 2.70022 0.00014 -0.00016 0.00008 -0.00008 2.70014 R59 2.05646 -0.00013 -0.00077 0.00023 -0.00054 2.05593 R60 2.70255 0.00019 0.00088 -0.00026 0.00062 2.70317 R61 1.84408 -0.00028 -0.00183 0.00160 -0.00023 1.84385 R62 1.84630 0.00014 0.00072 -0.00064 0.00008 1.84637 R63 2.52414 -0.00079 -0.00275 0.00149 -0.00126 2.52288 R64 2.29682 0.00067 0.00095 -0.00065 0.00030 2.29712 R65 2.73112 -0.00001 0.00009 0.00020 0.00029 2.73141 R66 2.05890 -0.00023 -0.00071 0.00030 -0.00042 2.05848 R67 2.06425 -0.00018 -0.00052 0.00019 -0.00032 2.06393 R68 2.06409 -0.00009 -0.00043 0.00023 -0.00020 2.06389 R69 2.95711 0.00028 -0.00256 0.00244 -0.00012 2.95700 R70 2.07193 -0.00020 0.00008 -0.00066 -0.00058 2.07135 R71 2.66460 -0.00077 -0.00001 0.00072 0.00072 2.66531 R72 2.91482 -0.00010 -0.00267 0.00345 0.00078 2.91559 R73 2.93004 0.00177 0.00475 -0.00156 0.00319 2.93324 R74 2.06879 0.00067 0.00120 -0.00047 0.00073 2.06952 R75 2.73266 -0.00015 0.00026 -0.00309 -0.00283 2.72982 R76 2.59840 -0.00221 -0.00094 0.00077 -0.00018 2.59823 R77 2.89714 0.00141 0.00218 -0.00068 0.00151 2.89865 R78 2.07945 -0.00107 -0.00303 0.00237 -0.00066 2.07879 R79 2.68893 0.00341 0.00613 -0.00512 0.00100 2.68993 R80 2.89451 0.00131 0.00307 -0.00208 0.00098 2.89549 R81 2.06978 0.00028 0.00062 -0.00063 -0.00001 2.06977 R82 2.68183 -0.00048 -0.00259 0.00175 -0.00084 2.68099 R83 2.07218 -0.00031 -0.00063 0.00009 -0.00054 2.07164 R84 1.84024 0.00118 0.00423 -0.00471 -0.00047 1.83977 R85 1.83679 0.00006 0.00003 0.00012 0.00015 1.83694 R86 1.84960 -0.00004 -0.00001 -0.00032 -0.00033 1.84927 R87 2.52282 -0.00022 0.00085 -0.00090 -0.00005 2.52277 R88 2.30158 -0.00042 -0.00132 0.00056 -0.00076 2.30082 R89 2.72439 -0.00011 -0.00070 0.00056 -0.00014 2.72425 R90 2.06436 -0.00010 -0.00032 0.00009 -0.00024 2.06412 R91 2.06644 -0.00016 -0.00024 0.00002 -0.00022 2.06621 R92 2.05891 -0.00014 -0.00037 0.00011 -0.00027 2.05865 A1 2.16137 -0.00009 0.00039 -0.00039 -0.00001 2.16136 A2 2.10753 -0.00011 0.00074 -0.00016 0.00058 2.10811 A3 2.01360 0.00019 -0.00120 0.00059 -0.00061 2.01299 A4 1.93674 0.00078 0.00438 -0.00209 0.00227 1.93901 A5 1.94386 0.00067 0.00184 0.00353 0.00538 1.94924 A6 1.88757 -0.00346 -0.00157 -0.00668 -0.00824 1.87933 A7 1.83852 -0.00093 -0.00656 0.00415 -0.00242 1.83610 A8 1.93329 -0.00021 0.00003 0.00093 0.00095 1.93424 A9 1.92432 0.00333 0.00186 0.00052 0.00244 1.92676 A10 1.90601 0.00003 -0.00332 0.00261 -0.00073 1.90528 A11 1.85073 0.00029 0.00812 -0.00368 0.00444 1.85518 A12 1.96175 -0.00100 -0.00323 -0.00168 -0.00491 1.95684 A13 1.87570 -0.00050 -0.00079 0.00329 0.00250 1.87820 A14 2.00151 0.00041 0.00251 -0.00395 -0.00142 2.00009 A15 1.85939 0.00081 -0.00258 0.00363 0.00104 1.86044 A16 1.90222 -0.00002 0.00162 0.00140 0.00303 1.90525 A17 1.89725 0.00020 -0.00073 -0.00118 -0.00191 1.89534 A18 1.96667 -0.00029 0.00028 -0.00035 -0.00007 1.96660 A19 1.92677 -0.00034 -0.00460 0.00160 -0.00300 1.92377 A20 1.94706 0.00030 0.00133 -0.00020 0.00113 1.94819 A21 1.82224 0.00014 0.00181 -0.00136 0.00045 1.82269 A22 2.15027 -0.00009 -0.00076 -0.00037 -0.00112 2.14915 A23 2.06331 0.00008 0.00206 -0.00117 0.00089 2.06420 A24 2.06950 0.00001 -0.00125 0.00155 0.00029 2.06979 A25 2.00476 -0.00015 -0.00046 0.00359 0.00312 2.00788 A26 2.03754 0.00168 -0.00536 0.01258 0.00722 2.04476 A27 1.91186 0.00017 0.00212 -0.00451 -0.00239 1.90947 A28 1.87943 0.00004 0.00025 0.00026 0.00051 1.87994 A29 2.09183 0.00095 0.00022 0.00022 0.00045 2.09228 A30 2.10807 -0.00058 -0.00033 -0.00040 -0.00071 2.10736 A31 2.08311 -0.00036 0.00010 0.00008 0.00020 2.08331 A32 2.15755 0.00081 -0.00257 0.00370 0.00113 2.15869 A33 1.83576 -0.00022 -0.00196 0.00132 -0.00065 1.83511 A34 1.95027 0.00011 -0.00099 0.00124 0.00025 1.95052 A35 1.93534 0.00018 0.00024 0.00003 0.00027 1.93561 A36 1.90960 -0.00003 0.00006 -0.00004 0.00003 1.90962 A37 1.92067 -0.00005 0.00120 -0.00126 -0.00006 1.92061 A38 1.91096 -0.00001 0.00135 -0.00123 0.00012 1.91108 A39 1.84715 0.00037 0.00090 0.00216 0.00306 1.85022 A40 1.96573 -0.00057 0.00179 -0.00414 -0.00249 1.96324 A41 2.00451 0.00016 0.00068 -0.00235 -0.00159 2.00292 A42 1.91956 0.00006 -0.00251 0.00315 0.00067 1.92024 A43 1.86092 -0.00035 0.00254 -0.00098 0.00154 1.86247 A44 1.86293 0.00033 -0.00344 0.00251 -0.00088 1.86204 A45 1.90183 -0.00091 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-0.00011 -0.00657 0.00260 -0.00399 -2.94125 D135 1.58578 -0.00012 -0.00361 -0.00023 -0.00385 1.58193 D136 -0.47249 -0.00010 -0.00545 0.00079 -0.00466 -0.47716 D137 -2.59990 -0.00020 -0.00405 -0.00035 -0.00440 -2.60430 D138 -0.45911 -0.00024 -0.00157 -0.00179 -0.00336 -0.46247 D139 -2.51738 -0.00022 -0.00341 -0.00076 -0.00417 -2.52155 D140 1.63840 -0.00032 -0.00201 -0.00190 -0.00391 1.63449 D141 -2.58030 0.00007 -0.00381 0.00052 -0.00330 -2.58359 D142 1.64461 0.00009 -0.00565 0.00154 -0.00411 1.64051 D143 -0.48279 -0.00001 -0.00425 0.00041 -0.00385 -0.48664 D144 -0.61386 -0.00001 0.00412 0.00437 0.00849 -0.60538 D145 -2.72323 0.00005 0.00708 0.00158 0.00865 -2.71458 D146 1.48154 0.00049 0.00690 0.00387 0.01077 1.49230 D147 -2.40110 -0.00033 -0.02105 0.01089 -0.01015 -2.41125 D148 -0.28089 -0.00006 -0.02216 0.01302 -0.00915 -0.29004 D149 1.73162 -0.00028 -0.02163 0.01026 -0.01136 1.72026 D150 0.84086 0.00021 0.00148 -0.01042 -0.00893 0.83193 D151 2.94205 0.00007 -0.00319 -0.01003 -0.01322 2.92882 D152 -1.31346 -0.00052 -0.00606 -0.01102 -0.01708 -1.33053 D153 2.90058 0.00018 0.00134 -0.00912 -0.00777 2.89280 D154 -1.28142 0.00004 -0.00333 -0.00873 -0.01207 -1.29349 D155 0.74626 -0.00055 -0.00620 -0.00972 -0.01592 0.73034 D156 -1.30686 0.00008 0.00221 -0.01206 -0.00984 -1.31670 D157 0.79433 -0.00007 -0.00247 -0.01167 -0.01414 0.78019 D158 2.82201 -0.00065 -0.00534 -0.01266 -0.01799 2.80402 D159 1.05291 0.00009 -0.01093 0.01057 -0.00035 1.05255 D160 -3.08080 0.00021 -0.00980 0.01133 0.00152 -3.07928 D161 -1.04267 0.00004 -0.00818 0.00763 -0.00055 -1.04322 D162 -2.21321 0.00046 -0.00317 0.01574 0.01258 -2.20063 D163 -0.17755 -0.00018 -0.00461 0.01791 0.01331 -0.16424 D164 1.91945 0.00002 -0.00072 0.01508 0.01437 1.93382 D165 1.99498 0.00062 0.00339 0.01498 0.01837 2.01335 D166 -2.25254 -0.00002 0.00195 0.01715 0.01910 -2.23344 D167 -0.15554 0.00018 0.00584 0.01432 0.02016 -0.13538 D168 -0.06222 0.00037 0.00230 0.01732 0.01962 -0.04260 D169 1.97344 -0.00026 0.00086 0.01949 0.02036 1.99380 D170 -2.21275 -0.00006 0.00475 0.01666 0.02142 -2.19133 D171 1.83542 0.00005 -0.00407 -0.00265 -0.00672 1.82870 D172 -0.34811 0.00015 -0.00820 -0.00458 -0.01278 -0.36089 D173 -2.42677 -0.00030 -0.00903 -0.00277 -0.01180 -2.43857 D174 2.75712 -0.00078 -0.00857 0.00894 0.00038 2.75750 D175 -1.44894 -0.00016 -0.00439 0.00358 -0.00083 -1.44977 D176 0.66654 -0.00028 -0.00599 0.00501 -0.00097 0.66557 D177 3.11135 0.00000 -0.00209 0.00309 0.00101 3.11236 D178 0.03274 -0.00028 -0.00735 0.00164 -0.00571 0.02703 D179 -3.14030 0.00007 -0.00029 0.00264 0.00234 -3.13795 D180 -1.05107 -0.00005 -0.00125 0.00337 0.00212 -1.04895 D181 1.05745 0.00001 -0.00102 0.00327 0.00226 1.05971 D182 -2.39903 0.00036 -0.01054 -0.01948 -0.03003 -2.42906 D183 1.76996 -0.00034 -0.01853 -0.01132 -0.02986 1.74010 D184 -0.31838 -0.00014 -0.01529 -0.01392 -0.02921 -0.34760 D185 1.87125 0.00049 -0.00795 -0.01903 -0.02698 1.84426 D186 -0.24295 -0.00021 -0.01594 -0.01087 -0.02681 -0.26976 D187 -2.33129 -0.00001 -0.01270 -0.01346 -0.02617 -2.35746 D188 -0.40044 0.00020 -0.00930 -0.02055 -0.02984 -0.43028 D189 -2.51464 -0.00049 -0.01729 -0.01239 -0.02967 -2.54431 D190 1.68021 -0.00030 -0.01405 -0.01499 -0.02902 1.65118 D191 -0.85240 -0.00012 0.00893 0.00792 0.01686 -0.83554 D192 -2.89072 -0.00001 0.01197 0.00549 0.01747 -2.87326 D193 1.38847 0.00069 0.01380 0.00903 0.02284 1.41132 D194 2.33333 -0.00023 0.01522 -0.02226 -0.00704 2.32629 D195 -0.85934 0.00056 0.03690 -0.02029 0.01662 -0.84272 D196 -1.92654 -0.00008 0.01518 -0.01919 -0.00402 -1.93055 D197 1.16398 0.00071 0.03686 -0.01722 0.01965 1.18362 D198 0.07575 -0.00048 0.01273 -0.02157 -0.00884 0.06691 D199 -3.11692 0.00030 0.03441 -0.01960 0.01482 -3.10210 D200 1.77070 -0.00020 -0.01009 0.00082 -0.00927 1.76143 D201 -0.33631 0.00010 -0.00951 0.00913 -0.00037 -0.33668 D202 -2.42307 0.00071 -0.00228 0.00052 -0.00176 -2.42482 D203 -0.29018 -0.00114 -0.01655 -0.00371 -0.02027 -0.31044 D204 -2.39718 -0.00085 -0.01597 0.00461 -0.01137 -2.40855 D205 1.79925 -0.00023 -0.00874 -0.00400 -0.01275 1.78649 D206 -2.41093 0.00016 -0.00509 -0.00602 -0.01109 -2.42201 D207 1.76525 0.00045 -0.00451 0.00230 -0.00219 1.76307 D208 -0.32151 0.00107 0.00272 -0.00631 -0.00357 -0.32508 D209 1.15019 0.00141 0.00884 0.00204 0.01089 1.16108 D210 -0.93463 -0.00010 0.00043 -0.00054 -0.00010 -0.93474 D211 -2.96854 -0.00097 -0.00631 0.00764 0.00133 -2.96721 D212 0.50703 0.00007 0.05180 -0.00458 0.04720 0.55423 D213 2.63077 0.00048 0.05777 -0.00754 0.05024 2.68101 D214 -1.61809 0.00073 0.06342 -0.00944 0.05399 -1.56410 D215 -0.74607 0.00100 0.01138 -0.00197 0.00942 -0.73666 D216 1.29465 0.00075 0.00375 0.00160 0.00535 1.30000 D217 -2.98253 0.00029 0.00240 0.00228 0.00467 -2.97786 D218 1.35991 0.00021 0.00964 -0.00934 0.00030 1.36021 D219 -2.88255 -0.00004 0.00200 -0.00577 -0.00376 -2.88632 D220 -0.87655 -0.00050 0.00065 -0.00509 -0.00444 -0.88099 D221 -2.81833 -0.00094 0.00166 -0.00764 -0.00597 -2.82430 D222 -0.77761 -0.00120 -0.00598 -0.00407 -0.01004 -0.78765 D223 1.22839 -0.00166 -0.00732 -0.00339 -0.01071 1.21768 D224 -2.67126 -0.00086 -0.08561 -0.08238 -0.16799 -2.83925 D225 -0.56170 -0.00118 -0.08066 -0.08375 -0.16442 -0.72612 D226 1.53493 -0.00106 -0.08302 -0.08701 -0.17002 1.36491 D227 -1.05894 -0.00009 0.00118 0.01404 0.01523 -1.04371 D228 1.02613 0.00026 0.00666 0.00984 0.01650 1.04262 D229 3.11634 0.00003 0.00412 0.01177 0.01588 3.13221 D230 -3.09619 -0.00033 0.00436 0.01346 0.01783 -3.07836 D231 -1.01113 0.00002 0.00984 0.00926 0.01910 -0.99202 D232 1.07908 -0.00020 0.00729 0.01118 0.01848 1.09757 D233 1.14434 0.00029 0.01011 0.01086 0.02098 1.16532 D234 -3.05378 0.00064 0.01559 0.00667 0.02225 -3.03153 D235 -0.96357 0.00041 0.01304 0.00859 0.02163 -0.94194 D236 1.09007 -0.00037 -0.00206 -0.01908 -0.02115 1.06891 D237 -1.12020 -0.00090 -0.00765 -0.01546 -0.02310 -1.14330 D238 3.10701 -0.00030 -0.00046 -0.01969 -0.02015 3.08686 D239 3.09937 0.00038 0.00647 0.00472 0.01118 3.11055 D240 0.00942 -0.00040 -0.01546 0.00270 -0.01274 -0.00332 D241 -0.99514 0.00006 0.01130 -0.00501 0.00628 -0.98886 D242 1.11493 -0.00002 0.01029 -0.00457 0.00572 1.12066 D243 -3.08545 0.00002 0.01029 -0.00449 0.00580 -3.07966 Item Value Threshold Converged? Maximum Force 0.004590 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.499717 0.001800 NO RMS Displacement 0.107018 0.001200 NO Predicted change in Energy=-1.074493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:37:36 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.212288 -0.182950 -0.575874 2 6 0 5.821354 -0.335779 1.343878 3 6 0 6.570620 0.866588 1.924286 4 6 0 6.843977 1.883801 0.798907 5 6 0 7.319616 1.147225 -0.430103 6 1 0 7.542519 0.485991 2.272340 7 1 0 5.913987 2.423185 0.581496 8 1 0 7.779027 1.716381 -1.231021 9 1 0 5.628892 -1.088750 2.113610 10 8 0 6.596315 -1.010432 0.343301 11 8 0 4.615549 0.136994 0.794044 12 8 0 5.923986 1.399147 3.047328 13 1 0 4.958271 1.367233 2.910880 14 8 0 7.759456 2.898839 1.188219 15 1 0 8.608732 2.470769 1.386173 16 6 0 7.727039 -0.866683 -1.815298 17 8 0 8.073259 -2.171586 -1.769441 18 8 0 7.812774 -0.266692 -2.862102 19 6 0 8.417408 -2.862173 -0.558328 20 1 0 9.104686 -3.652860 -0.866234 21 1 0 8.918288 -2.203028 0.155664 22 1 0 7.531080 -3.297222 -0.092763 23 6 0 2.206448 -0.117664 1.072468 24 6 0 1.251672 -0.286559 -1.155915 25 6 0 2.007740 -1.635500 -1.159507 26 6 0 3.461625 -1.367192 -0.758244 27 6 0 3.533592 -0.794276 0.694667 28 1 0 1.561564 -0.914492 1.466079 29 1 0 1.996432 -2.014145 -2.190708 30 1 0 4.020178 -2.313068 -0.785421 31 1 0 3.702441 -1.613007 1.400376 32 1 0 1.540553 0.280904 -2.041574 33 8 0 1.576458 0.514823 -0.046440 34 8 0 -0.169288 -0.431866 -1.301026 35 8 0 1.472596 -2.593586 -0.260463 36 1 0 0.655545 -2.954824 -0.666310 37 8 0 3.968662 -0.454774 -1.708960 38 1 0 4.661955 0.066126 -1.269775 39 6 0 2.317309 0.942797 2.172165 40 8 0 1.450329 1.949433 2.097861 41 8 0 3.101509 0.826436 3.091191 42 6 0 -2.172158 0.343177 -0.275274 43 6 0 -3.791682 -1.209411 -1.021383 44 6 0 -3.084089 -2.178262 -0.032743 45 6 0 -1.552263 -2.110300 -0.147332 46 6 0 -0.998157 -0.636851 -0.151785 47 1 0 -2.750339 0.319745 0.657965 48 1 0 -3.388516 -3.200740 -0.294636 49 1 0 -1.150974 -2.645011 0.717462 50 1 0 -0.452711 -0.423461 0.765051 51 1 0 -4.000693 -1.703978 -1.973764 52 8 0 -2.985440 -0.086847 -1.367366 53 8 0 -4.982641 -0.776570 -0.414158 54 8 0 -3.407132 -1.889586 1.314834 55 1 0 -4.374420 -1.991164 1.392731 56 8 0 -1.119692 -2.808590 -1.316475 57 1 0 -0.882872 -2.114615 -1.962198 58 6 0 -1.693295 1.775479 -0.454681 59 8 0 -2.354668 2.443400 -1.402745 60 8 0 -0.831426 2.263855 0.249815 61 6 0 -1.959347 3.821900 -1.583436 62 1 0 -2.597434 4.200809 -2.380839 63 1 0 -2.113947 4.383735 -0.659692 64 1 0 -0.906657 3.875579 -1.869419 65 6 0 -7.418650 -0.757625 -0.306724 66 6 0 -7.151661 1.580588 0.138757 67 6 0 -6.212289 1.826352 -1.072240 68 6 0 -6.206436 0.615764 -2.014200 69 6 0 -6.155840 -0.698939 -1.228887 70 1 0 -8.159952 -1.395553 -0.801675 71 1 0 -5.190713 2.002212 -0.704057 72 1 0 -7.156683 0.630172 -2.558668 73 1 0 -6.162328 -1.546028 -1.924729 74 1 0 -6.567857 1.298639 1.021376 75 8 0 -8.053153 0.494373 -0.168163 76 8 0 -7.895187 2.688869 0.469358 77 1 0 -8.061873 3.172886 -0.358756 78 8 0 -6.676087 2.972079 -1.778224 79 1 0 -6.261881 2.940756 -2.657069 80 8 0 -5.194583 0.746287 -3.000042 81 1 0 -4.330049 0.787948 -2.543441 82 6 0 -7.108179 -1.467822 1.027317 83 8 0 -7.573687 -0.799316 2.084957 84 8 0 -6.528180 -2.536214 1.094735 85 1 0 0.899057 1.895601 1.284324 86 6 0 -7.356958 -1.421242 3.367332 87 1 0 -7.789330 -2.424223 3.380490 88 1 0 -6.286953 -1.486567 3.582576 89 1 0 -7.853718 -0.772809 4.088117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1319677 0.0222198 0.0217934 Leave Link 202 at Thu Mar 27 13:37:36 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7775.3901180552 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:37:36 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 725 735 739 747 748 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:37:39 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:37:39 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.001956 -0.011133 -0.004102 Rot= 0.999999 0.000689 -0.000551 0.000820 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86082311602 Leave Link 401 at Thu Mar 27 13:37:44 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.92727867875 DIIS: error= 3.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.92727867875 IErMin= 1 ErrMin= 3.40D-03 ErrMax= 3.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.342 Goal= None Shift= 0.000 GapD= 1.342 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.03D-04 MaxDP=2.31D-02 OVMax= 2.68D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.03D-04 CP: 1.00D+00 E= -2856.96916514138 Delta-E= -0.041886462623 Rises=F Damp=F DIIS: error= 5.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96916514138 IErMin= 2 ErrMin= 5.96D-04 ErrMax= 5.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-04 BMatP= 2.35D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: -0.508D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.505D-01 0.105D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.39D-05 MaxDP=4.48D-03 DE=-4.19D-02 OVMax= 9.67D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.01D-05 CP: 9.99D-01 1.07D+00 E= -2856.96904944832 Delta-E= 0.000115693056 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96916514138 IErMin= 2 ErrMin= 5.96D-04 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-04 BMatP= 4.91D-04 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: -0.468D-01 0.648D+00 0.399D+00 Coeff-En: 0.000D+00 0.554D+00 0.446D+00 Coeff: -0.110D-01 0.576D+00 0.435D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=4.09D-03 DE= 1.16D-04 OVMax= 8.50D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.91D-05 CP: 9.99D-01 1.09D+00 3.71D-01 E= -2856.96973060767 Delta-E= -0.000681159348 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96973060767 IErMin= 4 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-05 BMatP= 4.91D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: -0.175D-01 0.197D+00 0.268D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.896D-01 0.910D+00 Coeff: -0.174D-01 0.196D+00 0.267D+00 0.554D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=1.38D-03 DE=-6.81D-04 OVMax= 3.09D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.66D-06 CP: 9.99D-01 1.09D+00 5.01D-01 6.66D-01 E= -2856.96980222107 Delta-E= -0.000071613400 Rises=F Damp=F DIIS: error= 6.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96980222107 IErMin= 5 ErrMin= 6.38D-05 ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-06 BMatP= 9.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.508D-01 0.124D+00 0.352D+00 0.479D+00 Coeff: -0.567D-02 0.508D-01 0.124D+00 0.352D+00 0.479D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=3.02D-04 DE=-7.16D-05 OVMax= 6.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96961621430 Delta-E= 0.000186006770 Rises=F Damp=F DIIS: error= 9.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96961621430 IErMin= 1 ErrMin= 9.67D-05 ErrMax= 9.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-06 BMatP= 7.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=3.02D-04 DE= 1.86D-04 OVMax= 2.86D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 E= -2856.96962171243 Delta-E= -0.000005498128 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96962171243 IErMin= 2 ErrMin= 2.72D-05 ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 7.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D+00 0.794D+00 Coeff: 0.206D+00 0.794D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=3.27D-04 DE=-5.50D-06 OVMax= 3.93D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 1.00D+00 1.00D+00 E= -2856.96962051498 Delta-E= 0.000001197448 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96962171243 IErMin= 2 ErrMin= 2.72D-05 ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.594D+00 0.407D+00 Coeff: -0.129D-02 0.594D+00 0.407D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=2.12D-04 DE= 1.20D-06 OVMax= 2.56D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.57D-07 CP: 1.00D+00 1.01D+00 4.17D-01 E= -2856.96962276512 Delta-E= -0.000002250135 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96962276512 IErMin= 4 ErrMin= 6.30D-06 ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.348D+00 0.250D+00 0.407D+00 Coeff: -0.520D-02 0.348D+00 0.250D+00 0.407D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=2.24D-05 DE=-2.25D-06 OVMax= 2.18D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.01D+00 4.23D-01 5.13D-01 E= -2856.96962280211 Delta-E= -0.000000036991 Rises=F Damp=F DIIS: error= 8.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96962280211 IErMin= 5 ErrMin= 8.61D-07 ErrMax= 8.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 4.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.138D+00 0.101D+00 0.214D+00 0.549D+00 Coeff: -0.260D-02 0.138D+00 0.101D+00 0.214D+00 0.549D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=4.76D-06 DE=-3.70D-08 OVMax= 7.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.01D+00 4.23D-01 5.21D-01 7.46D-01 E= -2856.96962280348 Delta-E= -0.000000001375 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96962280348 IErMin= 6 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.825D-03 0.373D-01 0.278D-01 0.701D-01 0.276D+00 0.590D+00 Coeff: -0.825D-03 0.373D-01 0.278D-01 0.701D-01 0.276D+00 0.590D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.80D-06 DE=-1.38D-09 OVMax= 3.88D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.01D+00 4.23D-01 5.26D-01 7.82D-01 CP: 8.19D-01 E= -2856.96962280373 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96962280373 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-04-0.195D-02-0.109D-02 0.545D-02 0.796D-01 0.408D+00 Coeff-Com: 0.510D+00 Coeff: -0.538D-04-0.195D-02-0.109D-02 0.545D-02 0.796D-01 0.408D+00 Coeff: 0.510D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.23D-09 MaxDP=8.11D-07 DE=-2.44D-10 OVMax= 1.40D-06 SCF Done: E(RB3LYP) = -2856.96962280 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0086 KE= 2.832484123328D+03 PE=-2.224203704426D+04 EE= 8.777193180072D+03 Leave Link 502 at Thu Mar 27 13:40:47 2014, MaxMem= 1048576000 cpu: 1453.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:40:47 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:40:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:41:42 2014, MaxMem= 1048576000 cpu: 438.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.74620404D+00-1.51322209D+00-2.78093439D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338050 0.000438593 -0.000071710 2 6 0.001563382 0.000493041 -0.000792113 3 6 0.000891327 0.000390422 0.000701527 4 6 0.000361215 -0.000165862 -0.000065346 5 6 0.000104708 -0.000088141 -0.000227551 6 1 0.000239848 0.000324856 -0.000086573 7 1 0.000034445 -0.000064534 -0.000066434 8 1 0.000030107 -0.000012137 0.000107939 9 1 -0.000103857 -0.000344400 -0.000254690 10 8 -0.000478262 -0.000475591 0.000423771 11 8 -0.001670093 -0.000303924 -0.000758358 12 8 0.000840500 -0.000690213 -0.000117984 13 1 -0.000813873 0.000750426 0.000846495 14 8 -0.000050023 -0.000116772 -0.000305723 15 1 -0.000136332 -0.000052281 0.000165971 16 6 -0.001341943 -0.000184270 -0.000044875 17 8 0.000449031 -0.000096370 -0.000114273 18 8 0.000383632 0.000072954 0.000103107 19 6 -0.000150715 0.000007748 0.000113257 20 1 -0.000003542 0.000060022 0.000017954 21 1 0.000070154 0.000001654 0.000043046 22 1 0.000079915 0.000015283 -0.000052084 23 6 -0.000292382 0.000252240 -0.000832553 24 6 0.000321612 -0.000431866 0.000224779 25 6 -0.001072107 -0.000668258 0.000039898 26 6 0.000842750 -0.001034259 0.000321259 27 6 0.000411963 0.000101730 0.000985538 28 1 -0.000078618 0.000244355 -0.000238547 29 1 0.000166539 0.000194043 0.000065087 30 1 -0.000090946 0.000036462 -0.000254326 31 1 -0.000131327 0.000082871 0.000002309 32 1 -0.000063173 -0.000366267 0.000041946 33 8 -0.000062179 -0.000211590 0.000749742 34 8 -0.000403786 0.000468466 0.000005645 35 8 -0.000682029 0.000454114 -0.000306856 36 1 0.000633119 0.000181733 -0.000194767 37 8 0.000058413 0.000417322 -0.000410884 38 1 0.000234839 0.000734742 0.000223080 39 6 -0.001789466 -0.000094222 -0.000995908 40 8 0.000977704 0.000029403 0.000234434 41 8 -0.000282884 0.000231706 0.000636401 42 6 0.000897847 -0.000420011 -0.000441163 43 6 -0.000370506 -0.000047844 0.000278585 44 6 -0.000050344 -0.000134650 -0.000263656 45 6 0.000137332 -0.000229073 -0.000179329 46 6 -0.000028756 0.000270691 0.000505311 47 1 -0.000159179 -0.000012874 0.000034800 48 1 -0.000070665 0.000205690 -0.000093095 49 1 -0.000253069 -0.000029052 0.000060737 50 1 0.000337789 -0.000064905 0.000021062 51 1 0.000023309 -0.000259144 -0.000021731 52 8 -0.000057608 0.000141284 0.000279640 53 8 -0.000275364 -0.000962444 0.000547974 54 8 -0.000469738 0.000141552 0.000237726 55 1 0.000599231 0.000036896 -0.000362153 56 8 0.000250528 -0.000000896 0.000323174 57 1 -0.000139437 0.000105863 -0.000222822 58 6 -0.000230687 -0.000036545 -0.000347861 59 8 0.000307841 -0.000157455 0.000263469 60 8 0.000323287 0.000264835 0.000114433 61 6 -0.000054994 0.000156266 -0.000100068 62 1 0.000001412 -0.000048887 0.000071828 63 1 -0.000041492 -0.000053423 -0.000045105 64 1 -0.000032686 -0.000045485 0.000008964 65 6 0.000327062 -0.000340692 -0.000029936 66 6 -0.000013404 0.000332672 0.001097400 67 6 0.000696701 -0.000355922 -0.000197897 68 6 -0.000075879 -0.000297060 -0.000182322 69 6 -0.000542571 0.000216333 0.000224790 70 1 0.000030288 -0.000064640 -0.000351200 71 1 -0.000711298 0.000272873 -0.000127742 72 1 0.000059573 -0.000017614 -0.000274862 73 1 0.000132099 -0.000047464 0.000222295 74 1 0.000259847 -0.000569425 -0.000074962 75 8 0.000058734 -0.000336819 0.000138320 76 8 0.000113135 0.000159876 0.000543270 77 1 -0.000057979 0.000479320 -0.001279151 78 8 -0.000360135 0.000875586 0.000350793 79 1 -0.000221766 -0.000229337 0.000095041 80 8 0.000061289 0.000090945 -0.000078686 81 1 -0.000092569 0.000004955 0.000165355 82 6 0.000816792 0.000264134 -0.000165232 83 8 -0.000326975 0.000186138 0.000128782 84 8 0.000080513 0.000406572 -0.000469866 85 1 -0.000134533 -0.000436886 -0.000120246 86 6 -0.000134102 0.000060297 -0.000169264 87 1 0.000061876 0.000008831 0.000022068 88 1 -0.000033821 -0.000035617 0.000010830 89 1 0.000027354 -0.000030671 -0.000009927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789466 RMS 0.000410435 Leave Link 716 at Thu Mar 27 13:41:42 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002382799 RMS 0.000442603 Search for a local minimum. Step number 47 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44260D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 DE= -9.39D-04 DEPred=-1.07D-03 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 8.1449D-01 1.3129D+00 Trust test= 8.74D-01 RLast= 4.38D-01 DXMaxT set to 8.14D-01 ITU= 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 -1 1 1 -1 -1 ITU= -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 0 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00176 0.00275 0.00315 0.00383 0.00457 Eigenvalues --- 0.00516 0.00569 0.00627 0.00689 0.00722 Eigenvalues --- 0.00752 0.00882 0.00983 0.01059 0.01124 Eigenvalues --- 0.01226 0.01272 0.01291 0.01334 0.01407 Eigenvalues --- 0.01419 0.01435 0.01463 0.01528 0.01551 Eigenvalues --- 0.01590 0.01627 0.01715 0.01879 0.01989 Eigenvalues --- 0.02160 0.02190 0.02214 0.02235 0.02334 Eigenvalues --- 0.02455 0.02643 0.03012 0.03067 0.03175 Eigenvalues --- 0.03378 0.03537 0.03639 0.03783 0.03827 Eigenvalues --- 0.03915 0.04130 0.04306 0.04396 0.04489 Eigenvalues --- 0.04499 0.04583 0.04692 0.04730 0.04834 Eigenvalues --- 0.04896 0.04954 0.05019 0.05147 0.05193 Eigenvalues --- 0.05211 0.05309 0.05328 0.05407 0.05422 Eigenvalues --- 0.05471 0.05491 0.05647 0.05732 0.05906 Eigenvalues --- 0.05941 0.06112 0.06176 0.06415 0.06489 Eigenvalues --- 0.06577 0.06663 0.06767 0.06855 0.06957 Eigenvalues --- 0.07114 0.07131 0.07298 0.07451 0.07502 Eigenvalues --- 0.07569 0.07715 0.07739 0.07835 0.07967 Eigenvalues --- 0.08264 0.08777 0.09018 0.09295 0.09656 Eigenvalues --- 0.09797 0.10090 0.10178 0.10236 0.10268 Eigenvalues --- 0.10490 0.10700 0.10702 0.10714 0.11540 Eigenvalues --- 0.11829 0.12366 0.12956 0.13169 0.13330 Eigenvalues --- 0.14771 0.15667 0.15774 0.15886 0.15959 Eigenvalues --- 0.15979 0.15990 0.15999 0.16001 0.16004 Eigenvalues --- 0.16014 0.16017 0.16030 0.16060 0.16102 Eigenvalues --- 0.16121 0.16162 0.16269 0.16294 0.16417 Eigenvalues --- 0.16863 0.17013 0.17444 0.17715 0.17909 Eigenvalues --- 0.18128 0.18584 0.18715 0.19061 0.19200 Eigenvalues --- 0.19427 0.19714 0.20326 0.20806 0.20889 Eigenvalues --- 0.21389 0.22044 0.22471 0.22758 0.23403 Eigenvalues --- 0.23647 0.24100 0.24575 0.24741 0.24970 Eigenvalues --- 0.24998 0.25029 0.25086 0.25171 0.25414 Eigenvalues --- 0.25633 0.25855 0.26195 0.26489 0.26677 Eigenvalues --- 0.26918 0.27135 0.27428 0.27624 0.27813 Eigenvalues --- 0.27921 0.27970 0.28464 0.28743 0.29129 Eigenvalues --- 0.29851 0.30221 0.30355 0.30407 0.30494 Eigenvalues --- 0.30508 0.30577 0.30638 0.30714 0.30754 Eigenvalues --- 0.30787 0.30855 0.30910 0.30982 0.31016 Eigenvalues --- 0.31049 0.31070 0.31156 0.31242 0.31370 Eigenvalues --- 0.31535 0.31675 0.31776 0.31795 0.31811 Eigenvalues --- 0.31898 0.31941 0.31948 0.31961 0.32015 Eigenvalues --- 0.32122 0.32387 0.32961 0.33510 0.34080 Eigenvalues --- 0.34548 0.35782 0.37636 0.38046 0.38701 Eigenvalues --- 0.39501 0.40075 0.40404 0.40679 0.40765 Eigenvalues --- 0.40953 0.41204 0.41558 0.41652 0.41811 Eigenvalues --- 0.42055 0.43039 0.43269 0.43539 0.43701 Eigenvalues --- 0.43878 0.43980 0.44035 0.44541 0.45082 Eigenvalues --- 0.45402 0.46281 0.46904 0.48875 0.52088 Eigenvalues --- 0.52421 0.52502 0.53335 0.53377 0.53442 Eigenvalues --- 0.53588 0.53766 0.53902 0.54039 0.54256 Eigenvalues --- 0.54274 0.54371 0.55204 0.56193 0.59848 Eigenvalues --- 0.63839 0.69648 0.88209 0.89137 0.90308 Eigenvalues --- 0.90749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.64509932D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -2.64D-04 SmlDif= 1.00D-05 RMS Error= 0.8642371406D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81363 0.08794 -0.02801 0.21317 -0.08672 Iteration 1 RMS(Cart)= 0.03274461 RMS(Int)= 0.00022799 Iteration 2 RMS(Cart)= 0.00047946 RMS(Int)= 0.00001369 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001369 ITry= 1 IFail=0 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53684 -0.00036 -0.00026 -0.00048 -0.00074 2.53610 R2 2.61099 -0.00013 0.00021 0.00058 0.00079 2.61178 R3 2.84630 -0.00018 -0.00040 -0.00058 -0.00098 2.84532 R4 2.89317 0.00153 0.00082 0.00079 0.00161 2.89477 R5 2.06707 0.00008 0.00036 0.00018 0.00054 2.06761 R6 2.71021 -0.00039 0.00046 -0.00227 -0.00181 2.70840 R7 2.65894 0.00202 0.00051 0.00269 0.00320 2.66214 R8 2.91283 0.00031 0.00011 0.00037 0.00048 2.91331 R9 2.07920 0.00007 0.00010 0.00025 0.00035 2.07955 R10 2.64763 0.00060 -0.00014 0.00031 0.00016 2.64779 R11 2.85295 0.00003 0.00009 -0.00003 0.00006 2.85301 R12 2.07275 -0.00005 0.00018 -0.00001 0.00017 2.07292 R13 2.68578 -0.00028 -0.00086 0.00003 -0.00084 2.68495 R14 2.04969 -0.00007 -0.00003 -0.00011 -0.00014 2.04956 R15 2.70420 0.00043 0.00133 -0.00098 0.00034 2.70455 R16 1.84405 0.00066 0.00057 0.00103 0.00160 1.84565 R17 1.83576 -0.00006 -0.00006 -0.00002 -0.00008 1.83568 R18 2.55270 0.00013 0.00097 0.00025 0.00122 2.55392 R19 2.28582 -0.00003 -0.00026 -0.00005 -0.00031 2.28551 R20 2.71368 0.00007 0.00082 -0.00060 0.00022 2.71389 R21 2.06348 -0.00005 -0.00004 0.00007 0.00003 2.06350 R22 2.06589 0.00006 0.00004 0.00015 0.00019 2.06608 R23 2.06283 -0.00009 -0.00021 0.00012 -0.00009 2.06274 R24 2.90419 0.00130 0.00130 -0.00052 0.00079 2.90498 R25 2.07504 -0.00022 -0.00050 0.00003 -0.00047 2.07457 R26 2.70494 -0.00102 -0.00109 -0.00128 -0.00238 2.70256 R27 2.89455 -0.00045 0.00035 0.00038 0.00073 2.89529 R28 2.92223 -0.00080 -0.00100 -0.00016 -0.00117 2.92107 R29 2.06133 -0.00024 -0.00044 -0.00020 -0.00064 2.06069 R30 2.65816 -0.00052 -0.00094 0.00096 0.00000 2.65817 R31 2.71312 -0.00045 0.00119 -0.00118 0.00001 2.71313 R32 2.89491 0.00068 0.00192 0.00060 0.00251 2.89742 R33 2.07601 -0.00013 -0.00011 0.00003 -0.00008 2.07594 R34 2.68087 -0.00073 -0.00149 0.00054 -0.00095 2.67993 R35 2.95448 0.00053 -0.00067 0.00068 0.00002 2.95451 R36 2.07646 -0.00007 -0.00023 -0.00005 -0.00028 2.07618 R37 2.66810 0.00098 0.00077 0.00147 0.00223 2.67033 R38 2.06738 -0.00008 -0.00030 0.00014 -0.00016 2.06722 R39 2.70554 -0.00025 0.00067 -0.00077 -0.00010 2.70544 R40 1.85422 -0.00051 -0.00065 -0.00015 -0.00080 1.85342 R41 1.83690 0.00066 0.00054 0.00056 0.00110 1.83801 R42 2.51447 -0.00086 -0.00073 -0.00051 -0.00124 2.51323 R43 2.29360 0.00028 0.00021 0.00028 0.00050 2.29410 R44 1.85986 0.00020 0.00022 0.00011 0.00033 1.86019 R45 2.89935 -0.00065 -0.00091 -0.00033 -0.00123 2.89812 R46 2.07507 0.00011 0.00022 0.00020 0.00042 2.07548 R47 2.69842 -0.00005 0.00046 -0.00009 0.00037 2.69878 R48 2.87399 0.00016 0.00054 0.00002 0.00056 2.87455 R49 2.93776 -0.00024 -0.00018 -0.00133 -0.00151 2.93625 R50 2.06604 0.00013 0.00013 0.00027 0.00041 2.06645 R51 2.69237 0.00027 0.00078 -0.00007 0.00070 2.69307 R52 2.65535 0.00018 -0.00051 0.00004 -0.00047 2.65488 R53 2.90566 0.00010 -0.00035 0.00077 0.00042 2.90608 R54 2.07588 -0.00015 -0.00007 -0.00013 -0.00020 2.07568 R55 2.67492 -0.00011 -0.00032 0.00004 -0.00028 2.67463 R56 2.97481 0.00009 0.00019 -0.00017 0.00003 2.97483 R57 2.06562 -0.00003 -0.00005 -0.00012 -0.00017 2.06545 R58 2.70014 -0.00010 -0.00028 0.00007 -0.00020 2.69994 R59 2.05593 0.00017 -0.00002 0.00010 0.00008 2.05601 R60 2.70317 0.00017 -0.00006 -0.00044 -0.00050 2.70267 R61 1.84385 -0.00063 -0.00030 0.00002 -0.00028 1.84356 R62 1.84637 0.00019 -0.00001 -0.00009 -0.00010 1.84627 R63 2.52288 -0.00030 0.00012 0.00027 0.00040 2.52328 R64 2.29712 0.00040 0.00000 0.00000 0.00000 2.29712 R65 2.73141 -0.00002 -0.00033 -0.00006 -0.00039 2.73102 R66 2.05848 -0.00007 -0.00001 0.00000 -0.00001 2.05847 R67 2.06393 -0.00006 0.00001 -0.00001 0.00000 2.06393 R68 2.06389 -0.00004 -0.00005 0.00005 0.00001 2.06390 R69 2.95700 -0.00101 -0.00087 -0.00055 -0.00142 2.95558 R70 2.07135 0.00018 0.00036 0.00016 0.00051 2.07186 R71 2.66531 0.00000 -0.00062 0.00013 -0.00048 2.66483 R72 2.91559 -0.00086 -0.00084 -0.00011 -0.00095 2.91464 R73 2.93324 -0.00028 0.00012 0.00006 0.00018 2.93342 R74 2.06952 0.00022 0.00010 0.00063 0.00073 2.07025 R75 2.72982 0.00020 0.00206 -0.00006 0.00200 2.73182 R76 2.59823 0.00031 -0.00113 0.00043 -0.00071 2.59752 R77 2.89865 0.00061 0.00021 0.00080 0.00101 2.89966 R78 2.07879 -0.00066 -0.00106 -0.00041 -0.00147 2.07732 R79 2.68993 0.00049 0.00305 -0.00055 0.00250 2.69243 R80 2.89549 0.00056 0.00101 -0.00027 0.00074 2.89623 R81 2.06977 0.00008 -0.00004 0.00022 0.00018 2.06995 R82 2.68099 -0.00007 -0.00072 0.00038 -0.00034 2.68065 R83 2.07164 -0.00010 0.00000 -0.00012 -0.00012 2.07152 R84 1.83977 0.00134 0.00173 0.00024 0.00198 1.84175 R85 1.83694 -0.00017 -0.00053 -0.00005 -0.00058 1.83636 R86 1.84927 0.00000 0.00013 -0.00007 0.00006 1.84933 R87 2.52277 0.00022 0.00032 0.00001 0.00032 2.52309 R88 2.30082 -0.00034 0.00006 0.00000 0.00005 2.30087 R89 2.72425 -0.00015 -0.00028 -0.00014 -0.00042 2.72383 R90 2.06412 -0.00003 0.00003 0.00003 0.00006 2.06419 R91 2.06621 -0.00003 -0.00001 -0.00004 -0.00005 2.06616 R92 2.05865 -0.00004 -0.00002 0.00001 0.00000 2.05864 A1 2.16136 0.00001 0.00008 -0.00002 0.00006 2.16143 A2 2.10811 0.00023 0.00027 0.00067 0.00095 2.10906 A3 2.01299 -0.00024 -0.00034 -0.00061 -0.00095 2.01204 A4 1.93901 0.00005 -0.00049 -0.00086 -0.00134 1.93767 A5 1.94924 -0.00022 -0.00007 0.00260 0.00252 1.95177 A6 1.87933 0.00238 0.00425 0.00123 0.00548 1.88482 A7 1.83610 -0.00027 -0.00202 -0.00122 -0.00323 1.83286 A8 1.93424 -0.00067 -0.00193 -0.00248 -0.00440 1.92984 A9 1.92676 -0.00141 -0.00002 0.00064 0.00063 1.92739 A10 1.90528 -0.00064 0.00069 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-0.00251 0.00125 -0.90422 D120 1.20236 0.00028 0.00526 -0.00362 0.00164 1.20400 D121 -0.86927 0.00020 0.00552 -0.00225 0.00326 -0.86602 D122 -2.98780 0.00004 0.00425 -0.00291 0.00133 -2.98647 D123 -0.94949 0.00025 0.00573 -0.00309 0.00264 -0.94684 D124 -3.02112 0.00016 0.00599 -0.00173 0.00426 -3.01686 D125 1.14354 0.00001 0.00472 -0.00239 0.00233 1.14587 D126 1.33792 -0.00006 -0.00086 -0.00146 -0.00230 1.33561 D127 -0.72896 -0.00006 -0.00141 -0.00210 -0.00351 -0.73247 D128 -2.79513 -0.00010 -0.00022 -0.00126 -0.00147 -2.79660 D129 2.36584 0.00006 0.00385 -0.00030 0.00356 2.36940 D130 -0.83078 0.00008 0.00251 -0.00038 0.00214 -0.82864 D131 -1.84653 0.00005 0.00496 0.00025 0.00521 -1.84131 D132 1.24005 0.00007 0.00362 0.00016 0.00378 1.24383 D133 0.25537 -0.00012 0.00307 -0.00034 0.00273 0.25809 D134 -2.94125 -0.00010 0.00173 -0.00042 0.00130 -2.93995 D135 1.58193 0.00002 -0.00104 0.00101 -0.00003 1.58190 D136 -0.47716 -0.00004 -0.00105 0.00029 -0.00076 -0.47792 D137 -2.60430 0.00004 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-0.00002 0.00445 -0.00451 -0.00006 0.73028 D156 -1.31670 0.00005 0.00483 -0.00351 0.00133 -1.31537 D157 0.78019 0.00010 0.00492 -0.00356 0.00136 0.78155 D158 2.80402 0.00012 0.00516 -0.00392 0.00124 2.80526 D159 1.05255 -0.00016 0.00201 0.00263 0.00463 1.05718 D160 -3.07928 0.00001 0.00170 0.00326 0.00496 -3.07431 D161 -1.04322 0.00007 0.00276 0.00375 0.00651 -1.03671 D162 -2.20063 0.00016 -0.00604 0.00649 0.00045 -2.20019 D163 -0.16424 -0.00001 -0.00707 0.00526 -0.00180 -0.16604 D164 1.93382 0.00011 -0.00572 0.00660 0.00089 1.93471 D165 2.01335 0.00018 -0.00589 0.00713 0.00124 2.01459 D166 -2.23344 0.00002 -0.00692 0.00591 -0.00101 -2.23444 D167 -0.13538 0.00014 -0.00557 0.00725 0.00168 -0.13370 D168 -0.04260 0.00015 -0.00683 0.00839 0.00157 -0.04103 D169 1.99380 -0.00001 -0.00786 0.00717 -0.00068 1.99312 D170 -2.19133 0.00011 -0.00651 0.00851 0.00201 -2.18932 D171 1.82870 -0.00015 -0.00137 -0.00871 -0.01007 1.81863 D172 -0.36089 -0.00007 -0.00020 -0.01021 -0.01042 -0.37131 D173 -2.43857 -0.00015 -0.00123 -0.00936 -0.01058 -2.44916 D174 2.75750 -0.00037 -0.00617 -0.00265 -0.00883 2.74867 D175 -1.44977 -0.00049 -0.00347 -0.00198 -0.00545 -1.45522 D176 0.66557 -0.00003 -0.00464 -0.00272 -0.00736 0.65821 D177 3.11236 -0.00004 0.00026 -0.00180 -0.00154 3.11082 D178 0.02703 -0.00008 0.00155 -0.00172 -0.00016 0.02687 D179 -3.13795 0.00002 -0.00320 -0.00011 -0.00331 -3.14126 D180 -1.04895 -0.00003 -0.00308 -0.00034 -0.00343 -1.05238 D181 1.05971 0.00000 -0.00314 -0.00017 -0.00331 1.05640 D182 -2.42906 0.00062 0.01010 -0.00406 0.00604 -2.42302 D183 1.74010 -0.00012 0.00742 -0.00377 0.00365 1.74375 D184 -0.34760 -0.00009 0.00820 -0.00449 0.00370 -0.34389 D185 1.84426 0.00058 0.00954 -0.00460 0.00493 1.84919 D186 -0.26976 -0.00016 0.00685 -0.00431 0.00254 -0.26723 D187 -2.35746 -0.00013 0.00763 -0.00503 0.00259 -2.35487 D188 -0.43028 0.00071 0.01051 -0.00392 0.00660 -0.42369 D189 -2.54431 -0.00003 0.00783 -0.00362 0.00421 -2.54010 D190 1.65118 0.00001 0.00861 -0.00435 0.00426 1.65544 D191 -0.83554 0.00009 -0.00470 0.00343 -0.00127 -0.83681 D192 -2.87326 0.00014 -0.00436 0.00274 -0.00163 -2.87488 D193 1.41132 -0.00050 -0.00544 0.00311 -0.00232 1.40900 D194 2.32629 0.00038 0.01431 0.00574 0.02006 2.34634 D195 -0.84272 0.00030 0.00843 0.00204 0.01048 -0.83224 D196 -1.93055 0.00002 0.01344 0.00629 0.01973 -1.91082 D197 1.18362 -0.00006 0.00756 0.00260 0.01015 1.19378 D198 0.06691 0.00027 0.01412 0.00616 0.02027 0.08718 D199 -3.10210 0.00019 0.00823 0.00247 0.01070 -3.09140 D200 1.76143 -0.00033 -0.00377 -0.00712 -0.01089 1.75054 D201 -0.33668 -0.00032 -0.00826 -0.00649 -0.01474 -0.35142 D202 -2.42482 0.00005 -0.00497 -0.00562 -0.01059 -2.43541 D203 -0.31044 -0.00012 -0.00046 -0.00741 -0.00787 -0.31832 D204 -2.40855 -0.00011 -0.00496 -0.00677 -0.01173 -2.42028 D205 1.78649 0.00025 -0.00167 -0.00590 -0.00757 1.77892 D206 -2.42201 -0.00009 0.00015 -0.00525 -0.00509 -2.42711 D207 1.76307 -0.00008 -0.00434 -0.00462 -0.00895 1.75412 D208 -0.32508 0.00029 -0.00106 -0.00375 -0.00480 -0.32987 D209 1.16108 -0.00011 0.00021 0.00304 0.00325 1.16434 D210 -0.93474 -0.00001 0.00244 0.00234 0.00479 -0.92994 D211 -2.96721 -0.00108 -0.00140 -0.00043 -0.00182 -2.96903 D212 0.55423 -0.00016 -0.01578 -0.00353 -0.01932 0.53491 D213 2.68101 -0.00023 -0.01409 -0.00253 -0.01661 2.66440 D214 -1.56410 0.00035 -0.01374 -0.00121 -0.01495 -1.57905 D215 -0.73666 0.00015 0.00414 0.00666 0.01080 -0.72586 D216 1.30000 0.00004 0.00406 0.00867 0.01273 1.31273 D217 -2.97786 -0.00001 0.00382 0.00864 0.01246 -2.96540 D218 1.36021 0.00015 0.00841 0.00559 0.01400 1.37421 D219 -2.88632 0.00005 0.00833 0.00760 0.01593 -2.87039 D220 -0.88099 0.00000 0.00809 0.00757 0.01566 -0.86533 D221 -2.82430 0.00046 0.00834 0.00545 0.01379 -2.81051 D222 -0.78765 0.00035 0.00827 0.00745 0.01572 -0.77193 D223 1.21768 0.00030 0.00803 0.00742 0.01545 1.23313 D224 -2.83925 0.00000 0.00676 -0.01112 -0.00437 -2.84362 D225 -0.72612 0.00008 0.00718 -0.01020 -0.00303 -0.72915 D226 1.36491 0.00038 0.00869 -0.01007 -0.00136 1.36354 D227 -1.04371 0.00007 -0.00923 -0.00107 -0.01030 -1.05401 D228 1.04262 -0.00007 -0.00762 -0.00039 -0.00801 1.03461 D229 3.13221 -0.00008 -0.00805 0.00024 -0.00781 3.12441 D230 -3.07836 0.00004 -0.00937 -0.00271 -0.01208 -3.09044 D231 -0.99202 -0.00010 -0.00776 -0.00203 -0.00980 -1.00182 D232 1.09757 -0.00012 -0.00819 -0.00140 -0.00959 1.08798 D233 1.16532 0.00002 -0.00889 -0.00230 -0.01119 1.15413 D234 -3.03153 -0.00012 -0.00728 -0.00162 -0.00891 -3.04044 D235 -0.94194 -0.00013 -0.00771 -0.00099 -0.00870 -0.95064 D236 1.06891 0.00000 0.01109 -0.00184 0.00925 1.07817 D237 -1.14330 -0.00005 0.00995 -0.00107 0.00887 -1.13443 D238 3.08686 0.00001 0.01073 -0.00144 0.00930 3.09615 D239 3.11055 -0.00013 -0.00394 -0.00261 -0.00655 3.10400 D240 -0.00332 -0.00003 0.00200 0.00113 0.00313 -0.00019 D241 -0.98886 0.00003 -0.00196 -0.00178 -0.00373 -0.99259 D242 1.12066 -0.00001 -0.00207 -0.00188 -0.00396 1.11670 D243 -3.07966 0.00000 -0.00194 -0.00176 -0.00370 -3.08335 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.214057 0.001800 NO RMS Displacement 0.032750 0.001200 NO Predicted change in Energy=-1.793006D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:41:43 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.197806 -0.158427 -0.591718 2 6 0 5.829884 -0.348369 1.341406 3 6 0 6.593017 0.836347 1.941936 4 6 0 6.863547 1.877104 0.837241 5 6 0 7.319792 1.166206 -0.414079 6 1 0 7.566357 0.440583 2.268994 7 1 0 5.936074 2.429253 0.641772 8 1 0 7.776526 1.750743 -1.205294 9 1 0 5.647399 -1.120291 2.095038 10 8 0 6.585125 -1.003302 0.314372 11 8 0 4.612393 0.135651 0.823718 12 8 0 5.964457 1.346002 3.085782 13 1 0 4.995850 1.345318 2.960507 14 8 0 7.790898 2.875185 1.240433 15 1 0 8.636852 2.434852 1.425048 16 6 0 7.691913 -0.816889 -1.852414 17 8 0 8.028383 -2.125752 -1.839831 18 8 0 7.777421 -0.192178 -2.884484 19 6 0 8.383851 -2.843064 -0.647531 20 1 0 9.066908 -3.627664 -0.979509 21 1 0 8.893421 -2.200482 0.075507 22 1 0 7.501946 -3.287304 -0.182362 23 6 0 2.201314 -0.110455 1.087592 24 6 0 1.260551 -0.300997 -1.144504 25 6 0 2.014453 -1.650385 -1.131671 26 6 0 3.466865 -1.379093 -0.722094 27 6 0 3.529554 -0.795137 0.726860 28 1 0 1.551201 -0.901195 1.484176 29 1 0 2.010768 -2.036130 -2.160248 30 1 0 4.027550 -2.323723 -0.741584 31 1 0 3.691219 -1.607285 1.441671 32 1 0 1.553997 0.256512 -2.034557 33 8 0 1.581669 0.510937 -0.041652 34 8 0 -0.160273 -0.444187 -1.293052 35 8 0 1.469331 -2.599845 -0.230264 36 1 0 0.658593 -2.966446 -0.642884 37 8 0 3.980105 -0.469360 -1.673809 38 1 0 4.635503 0.086278 -1.218034 39 6 0 2.305350 0.961216 2.177587 40 8 0 1.453564 1.977570 2.076444 41 8 0 3.072674 0.846749 3.111328 42 6 0 -2.160756 0.343286 -0.277193 43 6 0 -3.785187 -1.210658 -1.014090 44 6 0 -3.081375 -2.174477 -0.019110 45 6 0 -1.548952 -2.111344 -0.131454 46 6 0 -0.990948 -0.639394 -0.143478 47 1 0 -2.741062 0.330828 0.655197 48 1 0 -3.388963 -3.197311 -0.275406 49 1 0 -1.151535 -2.642283 0.737329 50 1 0 -0.445648 -0.421994 0.772552 51 1 0 -3.993563 -1.711862 -1.963383 52 8 0 -2.975251 -0.092269 -1.366439 53 8 0 -4.975748 -0.770939 -0.411621 54 8 0 -3.406777 -1.875474 1.325487 55 1 0 -4.373877 -1.978978 1.401273 56 8 0 -1.114597 -2.817228 -1.295232 57 1 0 -0.883206 -2.128314 -1.948223 58 6 0 -1.677912 1.772806 -0.470136 59 8 0 -2.341301 2.432889 -1.422568 60 8 0 -0.813786 2.266962 0.227535 61 6 0 -1.946268 3.809328 -1.617396 62 1 0 -2.584209 4.179681 -2.418914 63 1 0 -2.101403 4.380775 -0.699657 64 1 0 -0.893494 3.860395 -1.903556 65 6 0 -7.411456 -0.762350 -0.307613 66 6 0 -7.163060 1.580478 0.125461 67 6 0 -6.227142 1.827181 -1.088140 68 6 0 -6.202272 0.609250 -2.021151 69 6 0 -6.148176 -0.700860 -1.227677 70 1 0 -8.146642 -1.410224 -0.799358 71 1 0 -5.209403 2.024262 -0.722406 72 1 0 -7.146515 0.612416 -2.576334 73 1 0 -6.149165 -1.551425 -1.919194 74 1 0 -6.576506 1.304110 1.008502 75 8 0 -8.056272 0.485016 -0.177769 76 8 0 -7.914662 2.685848 0.445832 77 1 0 -8.068715 3.169466 -0.386181 78 8 0 -6.711366 2.961504 -1.801456 79 1 0 -6.296396 2.933229 -2.679703 80 8 0 -5.180717 0.740630 -2.996556 81 1 0 -4.321101 0.783613 -2.530809 82 6 0 -7.096917 -1.458807 1.032124 83 8 0 -7.591324 -0.797093 2.081102 84 8 0 -6.498784 -2.516445 1.110293 85 1 0 0.907003 1.911764 1.260401 86 6 0 -7.380388 -1.410925 3.368082 87 1 0 -7.795531 -2.421219 3.379352 88 1 0 -6.312340 -1.457421 3.597342 89 1 0 -7.897418 -0.768926 4.080318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1317556 0.0222113 0.0218156 Leave Link 202 at Thu Mar 27 13:41:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7775.0031729481 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:41:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 719 729 733 741 743 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:41:45 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:41:46 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.000011 0.002685 0.001408 Rot= 1.000000 -0.000242 0.000034 -0.000199 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86095343834 Leave Link 401 at Thu Mar 27 13:41:51 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96465490949 DIIS: error= 9.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96465490949 IErMin= 1 ErrMin= 9.80D-04 ErrMax= 9.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-03 BMatP= 3.05D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.341 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=6.95D-03 OVMax= 8.94D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.12D-04 CP: 1.00D+00 E= -2856.96997018659 Delta-E= -0.005315277094 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96997018659 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-05 BMatP= 3.05D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.449D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.448D-01 0.104D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=2.82D-03 DE=-5.32D-03 OVMax= 2.83D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 1.06D+00 E= -2856.96991202373 Delta-E= 0.000058162861 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96997018659 IErMin= 2 ErrMin= 1.68D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 7.29D-05 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: -0.480D-01 0.679D+00 0.369D+00 Coeff-En: 0.000D+00 0.645D+00 0.355D+00 Coeff: -0.160D-01 0.656D+00 0.360D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.13D-03 DE= 5.82D-05 OVMax= 2.50D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.65D-06 CP: 1.00D+00 1.08D+00 3.98D-01 E= -2856.97004998775 Delta-E= -0.000137964029 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97004998775 IErMin= 4 ErrMin= 7.07D-05 ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 7.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.206D+00 0.191D+00 0.620D+00 Coeff: -0.180D-01 0.206D+00 0.191D+00 0.620D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=4.15D-04 DE=-1.38D-04 OVMax= 4.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96984122987 Delta-E= 0.000208757881 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96984122987 IErMin= 1 ErrMin= 7.92D-05 ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-06 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=4.15D-04 DE= 2.09D-04 OVMax= 3.45D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 1.00D+00 E= -2856.96984480040 Delta-E= -0.000003570531 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96984480040 IErMin= 2 ErrMin= 4.00D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-06 BMatP= 8.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D+00 0.598D+00 Coeff: 0.402D+00 0.598D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=4.02D-04 DE=-3.57D-06 OVMax= 4.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.79D-06 CP: 1.00D+00 9.80D-01 E= -2856.96984593481 Delta-E= -0.000001134404 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96984593481 IErMin= 3 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 4.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-01 0.447D+00 0.539D+00 Coeff: 0.142D-01 0.447D+00 0.539D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.25D-04 DE=-1.13D-06 OVMax= 2.99D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.06D-07 CP: 1.00D+00 9.97D-01 5.59D-01 E= -2856.96984809659 Delta-E= -0.000002161783 Rises=F Damp=F DIIS: error= 9.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96984809659 IErMin= 4 ErrMin= 9.15D-06 ErrMax= 9.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-02 0.276D+00 0.361D+00 0.369D+00 Coeff: -0.590D-02 0.276D+00 0.361D+00 0.369D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=4.03D-05 DE=-2.16D-06 OVMax= 7.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 9.98D-01 5.70D-01 4.01D-01 E= -2856.96984826730 Delta-E= -0.000000170710 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96984826730 IErMin= 5 ErrMin= 7.85D-07 ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.126D+00 0.165D+00 0.179D+00 0.533D+00 Coeff: -0.308D-02 0.126D+00 0.165D+00 0.179D+00 0.533D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=4.88D-06 DE=-1.71D-07 OVMax= 6.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.72D-08 CP: 1.00D+00 9.98D-01 5.69D-01 4.04D-01 8.16D-01 E= -2856.96984826859 Delta-E= -0.000000001286 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96984826859 IErMin= 6 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-03 0.250D-01 0.332D-01 0.399D-01 0.289D+00 0.614D+00 Coeff: -0.741D-03 0.250D-01 0.332D-01 0.399D-01 0.289D+00 0.614D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=2.29D-06 DE=-1.29D-09 OVMax= 2.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 9.98D-01 5.69D-01 4.05D-01 8.60D-01 CP: 7.84D-01 E= -2856.96984826865 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96984826865 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-04-0.131D-02-0.151D-02 0.989D-03 0.112D+00 0.397D+00 Coeff-Com: 0.493D+00 Coeff: -0.593D-04-0.131D-02-0.151D-02 0.989D-03 0.112D+00 0.397D+00 Coeff: 0.493D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=8.72D-09 MaxDP=9.39D-07 DE=-6.55D-11 OVMax= 1.21D-06 SCF Done: E(RB3LYP) = -2856.96984827 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0086 KE= 2.832474255468D+03 PE=-2.224130117826D+04 EE= 8.776853901571D+03 Leave Link 502 at Thu Mar 27 13:44:46 2014, MaxMem= 1048576000 cpu: 1393.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:44:46 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:44:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:45:41 2014, MaxMem= 1048576000 cpu: 437.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.74086822D+00-1.52631474D+00-3.01574742D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016800 0.000025591 0.000031065 2 6 0.000519847 -0.000604003 -0.000092807 3 6 0.000173192 0.000191830 -0.000280662 4 6 -0.000052928 -0.000037345 -0.000048060 5 6 0.000073928 -0.000009836 -0.000066804 6 1 -0.000067013 0.000331523 0.000132052 7 1 -0.000042739 -0.000070620 -0.000071148 8 1 -0.000008138 0.000019890 0.000071219 9 1 -0.000031072 -0.000065379 -0.000074585 10 8 -0.000108949 0.000197333 0.000258288 11 8 -0.000590791 0.000326852 0.000029179 12 8 -0.000125083 -0.000705255 0.000452972 13 1 -0.000080535 0.000305374 -0.000192806 14 8 0.000049670 -0.000003013 -0.000179760 15 1 -0.000039458 -0.000002252 0.000138580 16 6 -0.000332793 -0.000336092 0.000018502 17 8 0.000183499 0.000165994 0.000012094 18 8 0.000006357 0.000026062 -0.000006792 19 6 -0.000028513 -0.000016182 -0.000023921 20 1 -0.000013921 0.000023327 -0.000000128 21 1 0.000013125 -0.000021136 -0.000005971 22 1 0.000034024 0.000015432 -0.000042012 23 6 -0.000122706 0.000003349 -0.000386900 24 6 -0.000057521 -0.000265757 0.000081634 25 6 -0.000662125 -0.000563772 0.000088795 26 6 0.000197846 -0.000472620 0.000038785 27 6 0.000271389 0.000194369 0.000540240 28 1 0.000019172 0.000008878 -0.000115541 29 1 0.000171239 0.000093142 0.000061710 30 1 -0.000101390 0.000101096 -0.000251904 31 1 0.000009980 0.000121939 0.000093152 32 1 -0.000045595 -0.000152421 -0.000042222 33 8 0.000042616 0.000134890 0.000191386 34 8 0.000084103 0.000466314 -0.000009287 35 8 -0.000003356 0.000197616 -0.000035190 36 1 0.000207060 0.000249525 -0.000190834 37 8 0.000194330 0.000147355 -0.000199442 38 1 0.000023454 0.000312328 -0.000036792 39 6 -0.000260386 -0.000288512 0.000165440 40 8 0.000265541 0.000019779 -0.000056490 41 8 0.000323058 0.000249717 -0.000071675 42 6 0.000292319 -0.000197920 -0.000097784 43 6 -0.000059944 0.000018954 0.000023705 44 6 0.000035060 -0.000050793 -0.000104389 45 6 -0.000003785 -0.000152447 -0.000097072 46 6 0.000011817 0.000114759 0.000159635 47 1 -0.000036065 -0.000019359 0.000019245 48 1 0.000016768 0.000066299 -0.000012830 49 1 -0.000150440 -0.000020722 0.000019975 50 1 0.000113982 -0.000039933 -0.000012993 51 1 -0.000010071 -0.000019588 0.000007313 52 8 -0.000019269 -0.000023325 0.000257962 53 8 -0.000168310 -0.000309448 0.000242854 54 8 -0.000071577 -0.000010343 0.000184877 55 1 0.000277605 0.000042438 -0.000113700 56 8 -0.000079004 -0.000250280 0.000212791 57 1 0.000000044 0.000060264 -0.000060665 58 6 -0.000393609 0.000054963 -0.000399381 59 8 0.000311659 -0.000183889 0.000331963 60 8 0.000090326 0.000190576 -0.000029109 61 6 0.000021262 0.000124447 -0.000093274 62 1 0.000007955 -0.000033621 0.000055329 63 1 -0.000026858 -0.000038992 -0.000014443 64 1 -0.000035477 -0.000030254 0.000009480 65 6 0.000513607 -0.000049850 0.000020691 66 6 -0.000148223 -0.000342823 0.000085532 67 6 0.000025193 0.000007978 -0.000132372 68 6 0.000159751 -0.000135583 -0.000061678 69 6 -0.000411095 0.000114296 0.000004266 70 1 0.000012350 0.000033667 -0.000113659 71 1 -0.000168576 0.000109850 0.000000704 72 1 -0.000000782 -0.000032157 -0.000058491 73 1 0.000016594 0.000006563 0.000075086 74 1 0.000066926 -0.000149996 -0.000016691 75 8 0.000023977 0.000097001 0.000033374 76 8 0.000162594 0.000243724 0.000463036 77 1 -0.000252713 0.000076591 -0.000501914 78 8 0.000183923 0.000205517 0.000326894 79 1 -0.000122647 -0.000085321 -0.000095126 80 8 -0.000130214 0.000039115 -0.000157870 81 1 0.000030098 0.000081830 -0.000038056 82 6 -0.000415651 -0.000144492 0.000000734 83 8 0.000107597 0.000094050 -0.000072967 84 8 0.000270919 0.000287413 -0.000144196 85 1 -0.000110753 -0.000042016 -0.000006521 86 6 -0.000036706 0.000002828 -0.000019353 87 1 0.000031753 0.000012342 -0.000005795 88 1 -0.000026372 -0.000011604 0.000016470 89 1 0.000022445 -0.000026013 -0.000014951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705255 RMS 0.000185413 Leave Link 716 at Thu Mar 27 13:45:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632428 RMS 0.000147473 Search for a local minimum. Step number 48 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14747D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 DE= -2.25D-04 DEPred=-1.79D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.3698D+00 4.8109D-01 Trust test= 1.26D+00 RLast= 1.60D-01 DXMaxT set to 8.14D-01 ITU= 1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 -1 1 1 -1 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 0 ITU= 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00189 0.00271 0.00290 0.00335 0.00449 Eigenvalues --- 0.00513 0.00574 0.00625 0.00667 0.00713 Eigenvalues --- 0.00733 0.00882 0.00959 0.01057 0.01099 Eigenvalues --- 0.01228 0.01271 0.01281 0.01331 0.01397 Eigenvalues --- 0.01423 0.01435 0.01467 0.01529 0.01552 Eigenvalues --- 0.01585 0.01630 0.01713 0.01879 0.01993 Eigenvalues --- 0.02143 0.02188 0.02215 0.02217 0.02339 Eigenvalues --- 0.02488 0.02662 0.03011 0.03060 0.03149 Eigenvalues --- 0.03370 0.03535 0.03634 0.03772 0.03805 Eigenvalues --- 0.03922 0.04118 0.04310 0.04409 0.04484 Eigenvalues --- 0.04496 0.04584 0.04699 0.04729 0.04831 Eigenvalues --- 0.04895 0.04958 0.05026 0.05147 0.05181 Eigenvalues --- 0.05221 0.05296 0.05324 0.05409 0.05428 Eigenvalues --- 0.05459 0.05500 0.05646 0.05723 0.05871 Eigenvalues --- 0.05941 0.06115 0.06180 0.06421 0.06485 Eigenvalues --- 0.06586 0.06661 0.06759 0.06857 0.06948 Eigenvalues --- 0.07088 0.07145 0.07323 0.07461 0.07507 Eigenvalues --- 0.07573 0.07664 0.07746 0.07858 0.07976 Eigenvalues --- 0.08269 0.08787 0.09036 0.09297 0.09648 Eigenvalues --- 0.09843 0.10087 0.10150 0.10233 0.10266 Eigenvalues --- 0.10503 0.10699 0.10701 0.10713 0.11547 Eigenvalues --- 0.11886 0.12274 0.12974 0.13132 0.13308 Eigenvalues --- 0.14745 0.15654 0.15758 0.15885 0.15963 Eigenvalues --- 0.15979 0.15991 0.15999 0.16000 0.16005 Eigenvalues --- 0.16014 0.16017 0.16030 0.16060 0.16102 Eigenvalues --- 0.16105 0.16152 0.16243 0.16295 0.16396 Eigenvalues --- 0.16871 0.17112 0.17252 0.17732 0.17917 Eigenvalues --- 0.18090 0.18508 0.18752 0.19074 0.19158 Eigenvalues --- 0.19425 0.19794 0.20519 0.20610 0.20937 Eigenvalues --- 0.21398 0.22076 0.22561 0.22888 0.23569 Eigenvalues --- 0.23654 0.24006 0.24597 0.24913 0.24994 Eigenvalues --- 0.25008 0.25033 0.25088 0.25169 0.25412 Eigenvalues --- 0.25560 0.25805 0.26236 0.26482 0.26717 Eigenvalues --- 0.26937 0.27145 0.27440 0.27581 0.27645 Eigenvalues --- 0.27922 0.27999 0.28479 0.28788 0.28984 Eigenvalues --- 0.29992 0.30258 0.30355 0.30414 0.30491 Eigenvalues --- 0.30503 0.30578 0.30667 0.30715 0.30743 Eigenvalues --- 0.30788 0.30886 0.30908 0.30976 0.31017 Eigenvalues --- 0.31049 0.31070 0.31110 0.31267 0.31523 Eigenvalues --- 0.31637 0.31757 0.31772 0.31799 0.31837 Eigenvalues --- 0.31883 0.31922 0.31945 0.31953 0.32061 Eigenvalues --- 0.32152 0.32370 0.32927 0.33500 0.34075 Eigenvalues --- 0.34606 0.37360 0.37606 0.38222 0.38724 Eigenvalues --- 0.39529 0.40198 0.40397 0.40638 0.40687 Eigenvalues --- 0.40912 0.41217 0.41563 0.41690 0.41826 Eigenvalues --- 0.42079 0.43050 0.43068 0.43518 0.43686 Eigenvalues --- 0.43805 0.44004 0.44127 0.44465 0.45112 Eigenvalues --- 0.45970 0.46739 0.47639 0.49412 0.51805 Eigenvalues --- 0.52426 0.52546 0.53113 0.53378 0.53487 Eigenvalues --- 0.53606 0.53789 0.53886 0.54035 0.54259 Eigenvalues --- 0.54276 0.54557 0.55334 0.55530 0.60184 Eigenvalues --- 0.64219 0.69170 0.88221 0.89107 0.90312 Eigenvalues --- 0.90671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.62123652D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.08D-03 SmlDif= 1.00D-05 RMS Error= 0.5230466588D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.02167 0.08778 -0.04161 -0.17688 0.10904 Iteration 1 RMS(Cart)= 0.04445126 RMS(Int)= 0.00030539 Iteration 2 RMS(Cart)= 0.00077326 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000325 ITry= 1 IFail=0 DXMaxC= 2.41D-01 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53610 0.00004 -0.00007 -0.00061 -0.00069 2.53541 R2 2.61178 -0.00009 0.00023 0.00047 0.00070 2.61248 R3 2.84532 0.00005 -0.00002 -0.00079 -0.00081 2.84451 R4 2.89477 -0.00017 0.00035 0.00014 0.00048 2.89526 R5 2.06761 0.00000 -0.00007 0.00018 0.00012 2.06773 R6 2.70840 -0.00031 -0.00045 -0.00308 -0.00353 2.70487 R7 2.66214 0.00030 0.00050 0.00277 0.00327 2.66541 R8 2.91331 0.00003 -0.00003 0.00078 0.00075 2.91406 R9 2.07955 -0.00014 -0.00002 -0.00001 -0.00003 2.07952 R10 2.64779 0.00016 0.00014 -0.00031 -0.00016 2.64763 R11 2.85301 0.00001 0.00005 0.00008 0.00013 2.85314 R12 2.07292 0.00001 -0.00012 0.00003 -0.00009 2.07283 R13 2.68495 -0.00001 -0.00012 0.00018 0.00006 2.68501 R14 2.04956 -0.00005 -0.00007 -0.00014 -0.00021 2.04935 R15 2.70455 -0.00052 -0.00003 -0.00196 -0.00199 2.70255 R16 1.84565 0.00010 0.00023 0.00138 0.00161 1.84726 R17 1.83568 -0.00001 0.00000 -0.00002 -0.00002 1.83565 R18 2.55392 -0.00012 0.00012 0.00002 0.00014 2.55406 R19 2.28551 0.00002 -0.00017 -0.00003 -0.00020 2.28531 R20 2.71389 -0.00005 0.00007 -0.00078 -0.00072 2.71318 R21 2.06350 -0.00003 -0.00008 0.00006 -0.00002 2.06349 R22 2.06608 -0.00001 -0.00008 0.00010 0.00003 2.06611 R23 2.06274 -0.00005 -0.00009 0.00011 0.00001 2.06275 R24 2.90498 -0.00028 0.00027 -0.00016 0.00011 2.90510 R25 2.07457 -0.00006 -0.00021 0.00005 -0.00016 2.07440 R26 2.70256 -0.00018 -0.00047 -0.00116 -0.00162 2.70094 R27 2.89529 -0.00001 0.00008 0.00042 0.00050 2.89579 R28 2.92107 -0.00007 -0.00049 0.00031 -0.00018 2.92089 R29 2.06069 -0.00006 -0.00020 -0.00035 -0.00054 2.06014 R30 2.65817 0.00006 -0.00010 0.00052 0.00042 2.65859 R31 2.71313 -0.00015 0.00014 -0.00041 -0.00027 2.71286 R32 2.89742 0.00034 0.00028 0.00015 0.00042 2.89784 R33 2.07594 -0.00009 -0.00010 -0.00003 -0.00012 2.07581 R34 2.67993 -0.00052 -0.00026 -0.00070 -0.00096 2.67897 R35 2.95451 0.00040 -0.00026 0.00081 0.00055 2.95506 R36 2.07618 -0.00013 -0.00010 -0.00037 -0.00047 2.07571 R37 2.67033 0.00053 0.00039 0.00232 0.00271 2.67305 R38 2.06722 -0.00003 -0.00010 0.00018 0.00007 2.06729 R39 2.70544 0.00006 0.00012 -0.00107 -0.00094 2.70450 R40 1.85342 -0.00018 -0.00014 -0.00024 -0.00038 1.85305 R41 1.83801 0.00018 0.00022 0.00060 0.00082 1.83883 R42 2.51323 -0.00011 -0.00045 -0.00089 -0.00134 2.51189 R43 2.29410 0.00013 -0.00002 0.00053 0.00052 2.29462 R44 1.86019 0.00007 0.00008 0.00030 0.00038 1.86057 R45 2.89812 -0.00010 -0.00011 -0.00013 -0.00024 2.89788 R46 2.07548 0.00004 -0.00008 0.00029 0.00021 2.07570 R47 2.69878 -0.00006 0.00003 -0.00018 -0.00016 2.69863 R48 2.87455 0.00009 0.00015 0.00058 0.00073 2.87528 R49 2.93625 0.00015 -0.00018 -0.00158 -0.00176 2.93449 R50 2.06645 0.00000 -0.00006 0.00031 0.00026 2.06671 R51 2.69307 -0.00002 0.00003 -0.00009 -0.00007 2.69300 R52 2.65488 0.00018 -0.00010 -0.00008 -0.00018 2.65470 R53 2.90608 -0.00008 0.00001 0.00021 0.00022 2.90630 R54 2.07568 -0.00006 -0.00013 -0.00016 -0.00030 2.07538 R55 2.67463 0.00003 -0.00007 0.00039 0.00032 2.67495 R56 2.97483 0.00032 0.00057 0.00116 0.00174 2.97657 R57 2.06545 -0.00003 -0.00016 -0.00016 -0.00031 2.06513 R58 2.69994 -0.00005 -0.00002 -0.00019 -0.00021 2.69973 R59 2.05601 0.00004 -0.00011 0.00020 0.00008 2.05609 R60 2.70267 0.00033 -0.00003 0.00023 0.00020 2.70287 R61 1.84356 -0.00029 -0.00006 -0.00038 -0.00044 1.84312 R62 1.84627 0.00008 0.00000 -0.00007 -0.00006 1.84621 R63 2.52328 -0.00042 -0.00012 -0.00028 -0.00040 2.52288 R64 2.29712 0.00012 -0.00003 0.00001 -0.00002 2.29710 R65 2.73102 0.00002 -0.00002 -0.00008 -0.00010 2.73093 R66 2.05847 -0.00006 -0.00010 -0.00007 -0.00017 2.05830 R67 2.06393 -0.00003 -0.00008 -0.00001 -0.00008 2.06384 R68 2.06390 -0.00004 -0.00006 -0.00002 -0.00009 2.06381 R69 2.95558 -0.00048 -0.00002 -0.00218 -0.00220 2.95338 R70 2.07186 0.00002 -0.00007 0.00041 0.00033 2.07219 R71 2.66483 -0.00004 -0.00010 0.00051 0.00042 2.66525 R72 2.91464 -0.00032 0.00000 -0.00038 -0.00039 2.91425 R73 2.93342 0.00002 0.00040 -0.00123 -0.00083 2.93259 R74 2.07025 0.00006 0.00006 0.00055 0.00061 2.07086 R75 2.73182 -0.00020 0.00026 -0.00033 -0.00007 2.73175 R76 2.59752 0.00030 -0.00042 0.00123 0.00080 2.59833 R77 2.89966 0.00025 0.00018 0.00128 0.00146 2.90111 R78 2.07732 -0.00014 -0.00032 -0.00017 -0.00049 2.07683 R79 2.69243 -0.00004 0.00066 -0.00141 -0.00074 2.69169 R80 2.89623 0.00031 0.00026 -0.00003 0.00023 2.89646 R81 2.06995 0.00003 -0.00009 0.00021 0.00012 2.07007 R82 2.68065 0.00008 -0.00010 0.00030 0.00020 2.68085 R83 2.07152 -0.00005 -0.00013 -0.00011 -0.00023 2.07129 R84 1.84175 0.00051 0.00024 0.00046 0.00071 1.84246 R85 1.83636 0.00004 -0.00002 0.00001 -0.00002 1.83634 R86 1.84933 0.00001 0.00003 0.00006 0.00009 1.84942 R87 2.52309 -0.00008 0.00001 0.00014 0.00014 2.52323 R88 2.30087 -0.00013 -0.00010 -0.00018 -0.00027 2.30060 R89 2.72383 -0.00002 -0.00005 -0.00036 -0.00041 2.72341 R90 2.06419 -0.00002 -0.00006 0.00005 -0.00001 2.06418 R91 2.06616 -0.00002 -0.00008 0.00001 -0.00007 2.06610 R92 2.05864 -0.00004 -0.00008 -0.00002 -0.00010 2.05854 A1 2.16143 -0.00004 -0.00007 -0.00019 -0.00027 2.16116 A2 2.10906 -0.00001 0.00009 0.00133 0.00141 2.11047 A3 2.01204 0.00004 -0.00004 -0.00113 -0.00116 2.01088 A4 1.93767 0.00008 0.00018 -0.00014 0.00003 1.93770 A5 1.95177 0.00026 0.00015 0.00349 0.00363 1.95540 A6 1.88482 -0.00063 0.00086 -0.00322 -0.00236 1.88246 A7 1.83286 -0.00014 -0.00077 0.00004 -0.00073 1.83214 A8 1.92984 0.00020 -0.00009 -0.00127 -0.00136 1.92848 A9 1.92739 0.00027 -0.00039 0.00123 0.00085 1.92824 A10 1.90563 -0.00015 -0.00040 -0.00026 -0.00067 1.90497 A11 1.85356 0.00021 -0.00009 0.00107 0.00097 1.85453 A12 1.95829 -0.00030 0.00050 -0.00233 -0.00182 1.95647 A13 1.87606 -0.00004 -0.00051 0.00042 -0.00008 1.87598 A14 2.00219 0.00040 0.00059 0.00146 0.00205 2.00424 A15 1.85978 -0.00011 -0.00018 -0.00025 -0.00043 1.85935 A16 1.90610 0.00002 -0.00006 0.00173 0.00167 1.90777 A17 1.89560 0.00008 -0.00005 -0.00019 -0.00024 1.89536 A18 1.96646 -0.00008 0.00001 0.00014 0.00015 1.96661 A19 1.92286 -0.00016 -0.00020 -0.00179 -0.00199 1.92087 A20 1.94844 0.00010 0.00008 0.00016 0.00023 1.94867 A21 1.82227 0.00003 0.00022 -0.00024 -0.00003 1.82224 A22 2.14957 -0.00002 -0.00001 0.00023 0.00022 2.14979 A23 2.06426 0.00007 0.00002 0.00042 0.00044 2.06469 A24 2.06931 -0.00005 0.00000 -0.00063 -0.00063 2.06868 A25 2.00870 -0.00002 0.00005 0.00006 0.00010 2.00880 A26 2.04351 -0.00014 0.00008 0.00258 0.00266 2.04617 A27 1.91764 -0.00009 0.00156 0.00241 0.00397 1.92161 A28 1.87959 0.00003 -0.00005 -0.00004 -0.00010 1.87949 A29 2.09143 0.00028 -0.00003 -0.00052 -0.00056 2.09088 A30 2.10809 -0.00016 0.00006 0.00035 0.00040 2.10849 A31 2.08356 -0.00012 -0.00002 0.00026 0.00023 2.08379 A32 2.15685 0.00015 -0.00019 -0.00086 -0.00105 2.15580 A33 1.83518 -0.00002 -0.00009 0.00053 0.00044 1.83562 A34 1.95071 0.00003 0.00009 0.00045 0.00054 1.95126 A35 1.93595 -0.00002 -0.00003 -0.00022 -0.00025 1.93571 A36 1.90902 -0.00001 -0.00007 -0.00033 -0.00041 1.90861 A37 1.92040 0.00000 0.00002 -0.00034 -0.00032 1.92008 A38 1.91126 0.00002 0.00007 -0.00009 -0.00002 1.91125 A39 1.85004 0.00004 -0.00009 -0.00054 -0.00063 1.84941 A40 1.96341 0.00018 0.00019 0.00043 0.00063 1.96404 A41 2.00404 -0.00049 0.00069 -0.00107 -0.00039 2.00364 A42 1.91944 -0.00006 -0.00035 -0.00019 -0.00055 1.91890 A43 1.86192 0.00025 -0.00018 0.00107 0.00089 1.86281 A44 1.86215 0.00008 -0.00032 0.00035 0.00004 1.86219 A45 1.89846 -0.00023 -0.00042 -0.00038 -0.00080 1.89766 A46 1.96713 0.00011 0.00006 -0.00081 -0.00075 1.96637 A47 1.97845 0.00031 0.00028 0.00063 0.00091 1.97936 A48 1.85813 0.00009 0.00006 0.00063 0.00068 1.85882 A49 1.80580 -0.00001 -0.00004 0.00016 0.00012 1.80592 A50 1.94401 -0.00029 0.00002 -0.00015 -0.00012 1.94389 A51 1.88574 -0.00009 -0.00061 -0.00258 -0.00320 1.88254 A52 1.87248 0.00001 -0.00004 -0.00063 -0.00066 1.87181 A53 1.98477 -0.00003 -0.00042 -0.00044 -0.00084 1.98393 A54 1.89170 -0.00004 -0.00022 0.00039 0.00017 1.89187 A55 1.88893 0.00013 0.00076 0.00246 0.00322 1.89214 A56 1.93773 0.00002 0.00048 0.00072 0.00119 1.93893 A57 1.93011 -0.00018 -0.00014 -0.00249 -0.00263 1.92748 A58 1.90345 -0.00002 0.00022 0.00248 0.00271 1.90616 A59 1.85257 0.00007 -0.00037 -0.00013 -0.00050 1.85207 A60 1.89348 0.00013 0.00054 0.00229 0.00284 1.89632 A61 1.94890 0.00002 -0.00103 -0.00082 -0.00185 1.94705 A62 1.93502 -0.00003 0.00076 -0.00135 -0.00060 1.93443 A63 1.92643 -0.00030 0.00036 -0.00216 -0.00180 1.92463 A64 1.91343 0.00030 -0.00139 0.00114 -0.00026 1.91317 A65 1.90372 -0.00008 0.00029 -0.00046 -0.00016 1.90355 A66 1.92750 -0.00006 -0.00031 -0.00140 -0.00171 1.92579 A67 1.88076 0.00009 0.00056 0.00008 0.00063 1.88139 A68 1.91156 0.00005 0.00053 0.00284 0.00337 1.91494 A69 2.05691 -0.00017 0.00032 -0.00098 -0.00065 2.05625 A70 2.09985 -0.00029 -0.00038 -0.00052 -0.00090 2.09895 A71 1.87610 -0.00061 -0.00045 -0.00174 -0.00219 1.87391 A72 1.87226 0.00035 0.00007 0.00056 0.00063 1.87289 A73 2.02300 -0.00005 -0.00021 -0.00012 -0.00033 2.02266 A74 2.12253 0.00014 0.00010 0.00061 0.00071 2.12324 A75 2.13575 -0.00007 0.00011 -0.00079 -0.00068 2.13507 A76 1.94719 0.00003 -0.00059 0.00055 -0.00004 1.94715 A77 1.89836 -0.00001 0.00025 0.00115 0.00141 1.89977 A78 1.88190 0.00011 0.00019 0.00027 0.00046 1.88236 A79 1.95099 0.00007 0.00063 0.00080 0.00143 1.95242 A80 1.92058 -0.00007 -0.00037 -0.00010 -0.00048 1.92010 A81 1.86090 0.00007 -0.00013 0.00020 0.00007 1.86097 A82 1.95077 -0.00017 -0.00057 -0.00225 -0.00282 1.94796 A83 1.93682 0.00000 -0.00028 -0.00063 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-0.00306 -2.54316 D190 1.65544 -0.00002 -0.00035 -0.00291 -0.00326 1.65218 D191 -0.83681 0.00005 0.00006 0.00219 0.00226 -0.83455 D192 -2.87488 0.00007 0.00024 0.00250 0.00274 -2.87214 D193 1.40900 -0.00012 0.00070 0.00169 0.00239 1.41139 D194 2.34634 0.00006 0.00303 0.01823 0.02126 2.36760 D195 -0.83224 0.00028 0.00338 0.01373 0.01711 -0.81513 D196 -1.91082 -0.00009 0.00308 0.01847 0.02155 -1.88927 D197 1.19378 0.00013 0.00343 0.01397 0.01740 1.21118 D198 0.08718 -0.00005 0.00263 0.01844 0.02106 0.10825 D199 -3.09140 0.00016 0.00298 0.01393 0.01691 -3.07449 D200 1.75054 -0.00011 -0.00082 -0.00951 -0.01034 1.74020 D201 -0.35142 -0.00008 -0.00062 -0.01012 -0.01074 -0.36216 D202 -2.43541 0.00008 0.00017 -0.00816 -0.00800 -2.44341 D203 -0.31832 -0.00009 -0.00116 -0.00810 -0.00926 -0.32758 D204 -2.42028 -0.00006 -0.00096 -0.00871 -0.00966 -2.42994 D205 1.77892 0.00010 -0.00017 -0.00675 -0.00692 1.77200 D206 -2.42711 -0.00007 -0.00004 -0.00829 -0.00832 -2.43543 D207 1.75412 -0.00004 0.00016 -0.00889 -0.00873 1.74539 D208 -0.32987 0.00012 0.00095 -0.00693 -0.00599 -0.33586 D209 1.16434 -0.00002 0.00071 0.00413 0.00484 1.16918 D210 -0.92994 0.00004 0.00008 0.00578 0.00587 -0.92408 D211 -2.96903 -0.00017 -0.00050 0.00284 0.00234 -2.96669 D212 0.53491 0.00015 -0.00074 0.00032 -0.00043 0.53449 D213 2.66440 0.00008 0.00003 -0.00003 0.00001 2.66440 D214 -1.57905 0.00020 0.00031 0.00142 0.00173 -1.57732 D215 -0.72586 0.00009 0.00111 0.00616 0.00727 -0.71858 D216 1.31273 -0.00002 0.00070 0.00635 0.00705 1.31978 D217 -2.96540 -0.00012 0.00031 0.00559 0.00590 -2.95951 D218 1.37421 0.00010 0.00082 0.00615 0.00697 1.38118 D219 -2.87039 -0.00001 0.00041 0.00633 0.00674 -2.86365 D220 -0.86533 -0.00011 0.00002 0.00557 0.00559 -0.85975 D221 -2.81051 0.00014 -0.00007 0.00791 0.00785 -2.80267 D222 -0.77193 0.00003 -0.00048 0.00810 0.00762 -0.76431 D223 1.23313 -0.00008 -0.00087 0.00734 0.00647 1.23959 D224 -2.84362 0.00005 -0.00656 0.01987 0.01331 -2.83031 D225 -0.72915 0.00010 -0.00583 0.01987 0.01404 -0.71511 D226 1.36354 0.00016 -0.00621 0.02208 0.01587 1.37942 D227 -1.05401 0.00011 -0.00099 -0.00029 -0.00128 -1.05529 D228 1.03461 -0.00003 -0.00027 -0.00008 -0.00036 1.03425 D229 3.12441 -0.00007 -0.00047 -0.00025 -0.00072 3.12369 D230 -3.09044 0.00012 -0.00081 -0.00022 -0.00103 -3.09147 D231 -1.00182 -0.00002 -0.00009 -0.00001 -0.00010 -1.00192 D232 1.08798 -0.00006 -0.00029 -0.00018 -0.00047 1.08751 D233 1.15413 0.00016 -0.00036 0.00039 0.00004 1.15416 D234 -3.04044 0.00002 0.00036 0.00061 0.00096 -3.03948 D235 -0.95064 -0.00002 0.00016 0.00044 0.00060 -0.95004 D236 1.07817 -0.00005 0.00005 0.00285 0.00290 1.08106 D237 -1.13443 -0.00005 -0.00059 0.00237 0.00178 -1.13265 D238 3.09615 -0.00003 -0.00012 0.00243 0.00231 3.09846 D239 3.10400 0.00007 -0.00011 -0.00453 -0.00464 3.09936 D240 -0.00019 -0.00013 -0.00047 0.00003 -0.00044 -0.00063 D241 -0.99259 0.00002 -0.00031 0.00046 0.00015 -0.99245 D242 1.11670 0.00001 -0.00040 0.00016 -0.00024 1.11646 D243 -3.08335 0.00001 -0.00034 0.00029 -0.00004 -3.08340 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.240993 0.001800 NO RMS Displacement 0.044450 0.001200 NO Predicted change in Energy=-6.710469D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:45:42 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.200161 -0.121557 -0.603047 2 6 0 5.841224 -0.386133 1.326159 3 6 0 6.596265 0.782625 1.967455 4 6 0 6.862092 1.860920 0.897620 5 6 0 7.318394 1.195951 -0.378763 6 1 0 7.571609 0.382929 2.283530 7 1 0 5.932262 2.415459 0.721307 8 1 0 7.769843 1.810274 -1.150046 9 1 0 5.665046 -1.185363 2.052421 10 8 0 6.594741 -1.000502 0.275666 11 8 0 4.617181 0.109520 0.830697 12 8 0 5.961371 1.247668 3.126602 13 1 0 4.992880 1.265217 2.995143 14 8 0 7.785708 2.848841 1.333215 15 1 0 8.629700 2.403841 1.515544 16 6 0 7.688968 -0.734342 -1.888093 17 8 0 8.046238 -2.037485 -1.917526 18 8 0 7.759328 -0.076609 -2.900479 19 6 0 8.420645 -2.783501 -0.749337 20 1 0 9.118325 -3.543535 -1.107037 21 1 0 8.919758 -2.153608 -0.008047 22 1 0 7.549608 -3.259902 -0.295638 23 6 0 2.204962 -0.111401 1.084819 24 6 0 1.262513 -0.328433 -1.143032 25 6 0 2.011282 -1.680287 -1.112679 26 6 0 3.464925 -1.403876 -0.710119 27 6 0 3.527959 -0.812388 0.736078 28 1 0 1.548122 -0.891285 1.491449 29 1 0 2.004861 -2.079202 -2.136136 30 1 0 4.030670 -2.345192 -0.729615 31 1 0 3.679241 -1.619631 1.458735 32 1 0 1.555289 0.213754 -2.042369 33 8 0 1.591550 0.498133 -0.053172 34 8 0 -0.159382 -0.467048 -1.284088 35 8 0 1.463113 -2.614118 -0.197694 36 1 0 0.651575 -2.982659 -0.606520 37 8 0 3.970830 -0.492944 -1.666735 38 1 0 4.595056 0.094109 -1.205684 39 6 0 2.317118 0.975332 2.159359 40 8 0 1.477152 1.998585 2.039877 41 8 0 3.076208 0.864792 3.100629 42 6 0 -2.149658 0.345827 -0.272140 43 6 0 -3.784471 -1.211690 -0.985529 44 6 0 -3.085271 -2.161997 0.024137 45 6 0 -1.552503 -2.110506 -0.091009 46 6 0 -0.985189 -0.641556 -0.128316 47 1 0 -2.727260 0.351857 0.662123 48 1 0 -3.400031 -3.186912 -0.213811 49 1 0 -1.159282 -2.628888 0.787009 50 1 0 -0.433795 -0.414485 0.781754 51 1 0 -3.990240 -1.726557 -1.928213 52 8 0 -2.971106 -0.100310 -1.351730 53 8 0 -4.976958 -0.761412 -0.395014 54 8 0 -3.406233 -1.837200 1.363986 55 1 0 -4.373533 -1.935026 1.441757 56 8 0 -1.122544 -2.840425 -1.241377 57 1 0 -0.896759 -2.165815 -1.911002 58 6 0 -1.661181 1.770076 -0.491166 59 8 0 -2.327293 2.416144 -1.450982 60 8 0 -0.792553 2.273972 0.193808 61 6 0 -1.930620 3.788295 -1.670740 62 1 0 -2.571560 4.146213 -2.475388 63 1 0 -2.080839 4.375298 -0.762099 64 1 0 -0.879097 3.832607 -1.962397 65 6 0 -7.412861 -0.755415 -0.308063 66 6 0 -7.165598 1.588997 0.110616 67 6 0 -6.229939 1.829811 -1.103806 68 6 0 -6.195601 0.602502 -2.025426 69 6 0 -6.144293 -0.700069 -1.219222 70 1 0 -8.144792 -1.405928 -0.801569 71 1 0 -5.214561 2.037433 -0.738118 72 1 0 -7.136035 0.598253 -2.587154 73 1 0 -6.139123 -1.557307 -1.902233 74 1 0 -6.578867 1.314848 0.994632 75 8 0 -8.058826 0.492726 -0.189448 76 8 0 -7.916392 2.697491 0.423830 77 1 0 -8.068768 3.176041 -0.411855 78 8 0 -6.720859 2.955753 -1.824994 79 1 0 -6.315611 2.916985 -2.707360 80 8 0 -5.168606 0.727168 -2.996144 81 1 0 -4.311511 0.774506 -2.526097 82 6 0 -7.108412 -1.442179 1.038754 83 8 0 -7.633397 -0.785614 2.076142 84 8 0 -6.496065 -2.490367 1.130686 85 1 0 0.928819 1.923459 1.225587 86 6 0 -7.438943 -1.393945 3.368074 87 1 0 -7.839071 -2.410324 3.373359 88 1 0 -6.375154 -1.424607 3.618646 89 1 0 -7.979226 -0.758629 4.068872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1318691 0.0221575 0.0218071 Leave Link 202 at Thu Mar 27 13:45:42 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7773.3741990946 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:45:42 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 725 735 738 746 748 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:45:44 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:45:44 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.001450 0.003337 0.000996 Rot= 1.000000 -0.000493 -0.000008 -0.000111 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86110369678 Leave Link 401 at Thu Mar 27 13:45:50 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96246063035 DIIS: error= 1.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96246063035 IErMin= 1 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-03 BMatP= 4.39D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.340 Goal= None Shift= 0.000 GapD= 1.340 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-04 MaxDP=6.64D-03 OVMax= 1.02D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -2856.96999145571 Delta-E= -0.007530825367 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96999145571 IErMin= 2 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-05 BMatP= 4.39D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.622D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.621D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.71D-03 DE=-7.53D-03 OVMax= 3.40D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 1.08D+00 E= -2856.97001091703 Delta-E= -0.000019461319 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97001091703 IErMin= 2 ErrMin= 1.65D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-05 BMatP= 6.14D-05 IDIUse=3 WtCom= 3.98D-01 WtEn= 6.02D-01 Coeff-Com: -0.449D-01 0.630D+00 0.415D+00 Coeff-En: 0.000D+00 0.393D+00 0.607D+00 Coeff: -0.178D-01 0.487D+00 0.531D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=2.36D-03 DE=-1.95D-05 OVMax= 3.80D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.79D-06 CP: 1.00D+00 1.09D+00 3.20D-01 E= -2856.97004808099 Delta-E= -0.000037163963 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97004808099 IErMin= 2 ErrMin= 1.65D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 6.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.163D-01 0.201D+00 0.379D+00 0.436D+00 Coeff-En: 0.000D+00 0.000D+00 0.341D+00 0.659D+00 Coeff: -0.162D-01 0.200D+00 0.379D+00 0.437D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=1.30D-03 DE=-3.72D-05 OVMax= 1.92D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.09D+00 5.49D-01 5.16D-01 E= -2856.97007562301 Delta-E= -0.000027542019 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97007562301 IErMin= 5 ErrMin= 4.26D-05 ErrMax= 4.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 3.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-02 0.496D-01 0.191D+00 0.280D+00 0.484D+00 Coeff: -0.474D-02 0.496D-01 0.191D+00 0.280D+00 0.484D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=2.24D-04 DE=-2.75D-05 OVMax= 2.31D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96987175032 Delta-E= 0.000203872694 Rises=F Damp=F DIIS: error= 7.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96987175032 IErMin= 1 ErrMin= 7.89D-05 ErrMax= 7.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 7.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=2.24D-04 DE= 2.04D-04 OVMax= 2.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -2856.96987794449 Delta-E= -0.000006194168 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96987794449 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 7.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-01 0.967D+00 Coeff: 0.328D-01 0.967D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.44D-04 DE=-6.19D-06 OVMax= 2.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.01D+00 E= -2856.96987754520 Delta-E= 0.000000399285 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96987794449 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-07 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-02 0.653D+00 0.355D+00 Coeff: -0.743D-02 0.653D+00 0.355D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=1.19D-04 DE= 3.99D-07 OVMax= 1.74D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 1.00D+00 1.01D+00 3.67D-01 E= -2856.96987810805 Delta-E= -0.000000562850 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96987810805 IErMin= 4 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-02 0.371D+00 0.217D+00 0.417D+00 Coeff: -0.539D-02 0.371D+00 0.217D+00 0.417D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=2.00D-05 DE=-5.63D-07 OVMax= 3.27D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.62D-08 CP: 1.00D+00 1.01D+00 3.86D-01 6.29D-01 E= -2856.96987811815 Delta-E= -0.000000010101 Rises=F Damp=F DIIS: error= 6.95D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96987811815 IErMin= 5 ErrMin= 6.95D-07 ErrMax= 6.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-10 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-02 0.109D+00 0.678D-01 0.223D+00 0.602D+00 Coeff: -0.183D-02 0.109D+00 0.678D-01 0.223D+00 0.602D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=4.52D-06 DE=-1.01D-08 OVMax= 7.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.01D+00 3.85D-01 6.59D-01 8.06D-01 E= -2856.96987811878 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96987811878 IErMin= 6 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-11 BMatP= 7.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-03 0.145D-01 0.105D-01 0.662D-01 0.311D+00 0.599D+00 Coeff: -0.344D-03 0.145D-01 0.105D-01 0.662D-01 0.311D+00 0.599D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.74D-06 DE=-6.28D-10 OVMax= 3.19D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.01D+00 3.85D-01 6.69D-01 8.41D-01 CP: 7.32D-01 E= -2856.96987811867 Delta-E= 0.000000000107 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96987811878 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 8.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-05-0.480D-02-0.194D-02 0.141D-01 0.124D+00 0.384D+00 Coeff-Com: 0.485D+00 Coeff: 0.966D-05-0.480D-02-0.194D-02 0.141D-01 0.124D+00 0.384D+00 Coeff: 0.485D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.12D-09 MaxDP=7.63D-07 DE= 1.07D-10 OVMax= 1.78D-06 SCF Done: E(RB3LYP) = -2856.96987812 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0086 KE= 2.832477473490D+03 PE=-2.223808393908D+04 EE= 8.775262388379D+03 Leave Link 502 at Thu Mar 27 13:48:51 2014, MaxMem= 1048576000 cpu: 1439.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:48:51 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:48:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:49:46 2014, MaxMem= 1048576000 cpu: 436.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.78427498D+00-1.57744259D+00-3.37774516D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372187 -0.000220040 0.000051858 2 6 -0.000188649 -0.000490843 0.000148135 3 6 -0.000135915 0.000105659 -0.000442388 4 6 -0.000091054 0.000121508 0.000072620 5 6 0.000124363 -0.000014740 0.000069099 6 1 -0.000088998 0.000285048 0.000161969 7 1 -0.000083442 -0.000006556 -0.000040105 8 1 0.000009452 0.000058833 0.000020690 9 1 -0.000105789 0.000079080 0.000037715 10 8 0.000092988 0.000217571 -0.000025391 11 8 -0.000060834 0.000580254 0.000052618 12 8 0.000217057 -0.000745217 0.000476069 13 1 0.000459287 0.000408055 -0.000539410 14 8 0.000006820 -0.000011259 -0.000087179 15 1 -0.000022981 0.000012567 0.000055199 16 6 0.000481078 -0.000141056 0.000290928 17 8 0.000000221 0.000170728 -0.000123956 18 8 -0.000272839 0.000013180 -0.000251038 19 6 -0.000036426 -0.000101303 0.000050070 20 1 -0.000010174 -0.000010990 -0.000019860 21 1 -0.000001190 0.000026721 -0.000029661 22 1 -0.000012183 0.000024574 -0.000000510 23 6 0.000153114 -0.000091683 0.000051918 24 6 -0.000306574 -0.000207969 -0.000084409 25 6 -0.000545104 -0.000162379 -0.000022436 26 6 -0.000136761 0.000277205 0.000312702 27 6 0.000504289 -0.000134185 -0.000136320 28 1 0.000064318 0.000090178 0.000080102 29 1 0.000086187 -0.000056653 0.000016100 30 1 0.000033033 0.000148327 -0.000176809 31 1 -0.000026633 -0.000069614 -0.000109989 32 1 -0.000053360 0.000040820 -0.000012942 33 8 -0.000081993 0.000324608 -0.000227905 34 8 0.000269707 0.000017774 -0.000123056 35 8 0.000478484 0.000027393 -0.000158155 36 1 -0.000174245 -0.000014678 0.000128345 37 8 0.000480173 -0.000137064 0.000234007 38 1 0.000158381 -0.000264249 -0.000008849 39 6 -0.000455849 -0.000880164 0.000862605 40 8 -0.000032116 0.000285737 -0.000197849 41 8 0.000019633 0.000269092 -0.000432142 42 6 -0.000119599 -0.000010479 0.000043060 43 6 0.000045910 0.000198695 -0.000229143 44 6 0.000136020 -0.000011320 -0.000053059 45 6 0.000009184 0.000177117 0.000087867 46 6 -0.000216387 -0.000079051 0.000139490 47 1 0.000111433 -0.000027010 0.000028957 48 1 0.000001476 -0.000018140 0.000035085 49 1 0.000053917 -0.000020936 0.000012039 50 1 -0.000096880 0.000019431 -0.000025492 51 1 -0.000000524 -0.000005473 0.000011473 52 8 -0.000003918 -0.000095452 0.000076061 53 8 0.000107146 -0.000002475 0.000165306 54 8 -0.000145846 -0.000075911 0.000032670 55 1 0.000056816 0.000061726 0.000002451 56 8 -0.000120906 -0.000015088 -0.000084300 57 1 -0.000006075 0.000063334 -0.000051739 58 6 -0.000444850 0.000046997 -0.000215360 59 8 0.000163450 -0.000093093 0.000118274 60 8 0.000236239 0.000002642 0.000057402 61 6 0.000039028 0.000050183 -0.000037592 62 1 -0.000015110 -0.000020527 -0.000003426 63 1 0.000001415 -0.000007477 0.000018530 64 1 -0.000007386 -0.000025171 0.000011780 65 6 0.000250021 0.000127813 0.000197077 66 6 -0.000441956 -0.000247995 -0.000155880 67 6 0.000168223 -0.000263729 0.000234085 68 6 0.000292753 0.000300726 -0.000197476 69 6 -0.000126859 0.000097242 -0.000005330 70 1 0.000012579 0.000029723 0.000038970 71 1 0.000097158 -0.000009348 -0.000004040 72 1 -0.000077549 -0.000071332 0.000045494 73 1 -0.000026676 0.000028693 -0.000070087 74 1 -0.000109245 0.000105583 0.000039388 75 8 -0.000022793 0.000113848 -0.000029570 76 8 0.000324368 -0.000159894 0.000583083 77 1 -0.000206709 -0.000122427 -0.000263450 78 8 0.000245532 0.000061533 -0.000387312 79 1 -0.000060579 0.000132506 -0.000059592 80 8 -0.000191432 -0.000026427 0.000021601 81 1 0.000003625 0.000038268 -0.000086938 82 6 -0.000824598 -0.000290644 -0.000093606 83 8 0.000269047 0.000056008 -0.000092753 84 8 0.000247178 0.000076987 0.000119904 85 1 0.000022054 0.000099335 0.000035018 86 6 0.000026384 -0.000035295 0.000061445 87 1 -0.000006360 -0.000002249 -0.000022438 88 1 0.000006971 0.000014077 0.000032257 89 1 0.000001019 0.000010199 -0.000002573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880164 RMS 0.000202651 Leave Link 716 at Thu Mar 27 13:49:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766111 RMS 0.000141064 Search for a local minimum. Step number 49 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14106D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 DE= -2.99D-05 DEPred=-6.71D-05 R= 4.45D-01 Trust test= 4.45D-01 RLast= 1.58D-01 DXMaxT set to 8.14D-01 ITU= 0 1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 -1 1 1 ITU= -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 1 ITU= 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00136 0.00272 0.00320 0.00417 0.00444 Eigenvalues --- 0.00512 0.00581 0.00592 0.00648 0.00709 Eigenvalues --- 0.00764 0.00882 0.00952 0.01052 0.01113 Eigenvalues --- 0.01229 0.01273 0.01279 0.01324 0.01389 Eigenvalues --- 0.01430 0.01464 0.01483 0.01538 0.01557 Eigenvalues --- 0.01596 0.01627 0.01710 0.01884 0.02000 Eigenvalues --- 0.02186 0.02211 0.02215 0.02250 0.02340 Eigenvalues --- 0.02480 0.02666 0.03022 0.03051 0.03162 Eigenvalues --- 0.03388 0.03596 0.03661 0.03754 0.03805 Eigenvalues --- 0.03941 0.04106 0.04307 0.04412 0.04487 Eigenvalues --- 0.04500 0.04589 0.04706 0.04786 0.04834 Eigenvalues --- 0.04921 0.04963 0.05032 0.05160 0.05214 Eigenvalues --- 0.05237 0.05290 0.05379 0.05424 0.05439 Eigenvalues --- 0.05483 0.05639 0.05645 0.05813 0.05883 Eigenvalues --- 0.05999 0.06175 0.06195 0.06417 0.06487 Eigenvalues --- 0.06588 0.06674 0.06756 0.06863 0.06959 Eigenvalues --- 0.07089 0.07178 0.07329 0.07463 0.07503 Eigenvalues --- 0.07581 0.07638 0.07754 0.07903 0.07986 Eigenvalues --- 0.08277 0.08849 0.09048 0.09290 0.09634 Eigenvalues --- 0.09846 0.10084 0.10177 0.10232 0.10267 Eigenvalues --- 0.10496 0.10696 0.10699 0.10714 0.11533 Eigenvalues --- 0.11882 0.12229 0.12986 0.13110 0.13312 Eigenvalues --- 0.14782 0.15692 0.15874 0.15908 0.15963 Eigenvalues --- 0.15980 0.15991 0.15999 0.16000 0.16006 Eigenvalues --- 0.16015 0.16018 0.16037 0.16062 0.16096 Eigenvalues --- 0.16140 0.16182 0.16283 0.16347 0.16565 Eigenvalues --- 0.16908 0.17206 0.17361 0.17863 0.17983 Eigenvalues --- 0.18104 0.18565 0.18730 0.19075 0.19168 Eigenvalues --- 0.19434 0.19844 0.20527 0.20667 0.20978 Eigenvalues --- 0.21482 0.22081 0.22549 0.22902 0.23574 Eigenvalues --- 0.23681 0.24017 0.24644 0.24916 0.24994 Eigenvalues --- 0.25005 0.25021 0.25079 0.25170 0.25426 Eigenvalues --- 0.25532 0.25904 0.26443 0.26698 0.26724 Eigenvalues --- 0.26963 0.27140 0.27447 0.27531 0.27681 Eigenvalues --- 0.27923 0.28022 0.28469 0.28812 0.29144 Eigenvalues --- 0.30064 0.30281 0.30364 0.30435 0.30498 Eigenvalues --- 0.30503 0.30578 0.30667 0.30705 0.30736 Eigenvalues --- 0.30791 0.30895 0.30914 0.30996 0.31035 Eigenvalues --- 0.31062 0.31078 0.31123 0.31276 0.31517 Eigenvalues --- 0.31623 0.31763 0.31783 0.31809 0.31840 Eigenvalues --- 0.31906 0.31940 0.31954 0.31973 0.32065 Eigenvalues --- 0.32303 0.32377 0.33005 0.33501 0.34067 Eigenvalues --- 0.35000 0.37593 0.37847 0.38130 0.38736 Eigenvalues --- 0.39357 0.40120 0.40394 0.40501 0.40707 Eigenvalues --- 0.40908 0.41369 0.41566 0.41677 0.41870 Eigenvalues --- 0.42072 0.42900 0.43066 0.43514 0.43661 Eigenvalues --- 0.43867 0.44008 0.44136 0.44442 0.45494 Eigenvalues --- 0.45936 0.46685 0.47356 0.49422 0.51701 Eigenvalues --- 0.52433 0.52515 0.53125 0.53380 0.53513 Eigenvalues --- 0.53609 0.53786 0.53946 0.54038 0.54261 Eigenvalues --- 0.54302 0.54392 0.55144 0.55586 0.60037 Eigenvalues --- 0.63832 0.69260 0.88231 0.89151 0.90336 Eigenvalues --- 0.90755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.51061202D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -7.56D-04 SmlDif= 1.00D-05 RMS Error= 0.4689218633D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.58986 0.64643 -0.07528 -0.06538 -0.09564 Iteration 1 RMS(Cart)= 0.02775389 RMS(Int)= 0.00009072 Iteration 2 RMS(Cart)= 0.00031653 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000211 ITry= 1 IFail=0 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53541 0.00007 0.00009 0.00007 0.00017 2.53558 R2 2.61248 -0.00017 0.00004 -0.00024 -0.00020 2.61228 R3 2.84451 0.00012 0.00020 0.00000 0.00019 2.84470 R4 2.89526 0.00013 0.00011 -0.00012 -0.00001 2.89525 R5 2.06773 -0.00002 -0.00008 -0.00005 -0.00013 2.06760 R6 2.70487 -0.00001 0.00041 -0.00139 -0.00098 2.70389 R7 2.66541 0.00001 -0.00030 0.00122 0.00091 2.66632 R8 2.91406 0.00001 -0.00025 0.00016 -0.00009 2.91397 R9 2.07952 -0.00014 0.00008 -0.00042 -0.00034 2.07918 R10 2.64763 -0.00047 0.00005 -0.00040 -0.00034 2.64728 R11 2.85314 -0.00004 -0.00011 0.00014 0.00004 2.85318 R12 2.07283 0.00007 -0.00004 0.00008 0.00004 2.07287 R13 2.68501 -0.00002 0.00002 0.00011 0.00013 2.68514 R14 2.04935 0.00002 0.00003 -0.00010 -0.00008 2.04927 R15 2.70255 0.00017 0.00048 -0.00113 -0.00066 2.70190 R16 1.84726 -0.00037 -0.00029 0.00025 -0.00004 1.84723 R17 1.83565 -0.00002 0.00001 -0.00002 0.00000 1.83565 R18 2.55406 -0.00012 0.00000 -0.00067 -0.00066 2.55340 R19 2.28531 0.00020 -0.00002 0.00015 0.00013 2.28544 R20 2.71318 0.00002 0.00004 -0.00059 -0.00056 2.71262 R21 2.06349 0.00001 0.00000 -0.00004 -0.00004 2.06345 R22 2.06611 0.00000 -0.00003 0.00002 -0.00001 2.06610 R23 2.06275 0.00000 0.00001 0.00003 0.00004 2.06279 R24 2.90510 0.00040 -0.00021 -0.00007 -0.00028 2.90482 R25 2.07440 -0.00007 0.00000 -0.00014 -0.00014 2.07427 R26 2.70094 0.00043 0.00020 0.00008 0.00028 2.70122 R27 2.89579 0.00000 -0.00012 0.00052 0.00040 2.89619 R28 2.92089 0.00022 -0.00014 0.00019 0.00006 2.92094 R29 2.06014 0.00002 0.00012 -0.00009 0.00003 2.06017 R30 2.65859 0.00022 0.00019 0.00108 0.00127 2.65986 R31 2.71286 0.00010 -0.00031 -0.00098 -0.00129 2.71157 R32 2.89784 0.00047 -0.00026 0.00096 0.00071 2.89855 R33 2.07581 0.00000 0.00004 -0.00009 -0.00005 2.07576 R34 2.67897 -0.00014 0.00062 -0.00035 0.00027 2.67923 R35 2.95506 -0.00018 -0.00012 0.00121 0.00109 2.95615 R36 2.07571 -0.00011 0.00018 -0.00044 -0.00025 2.07545 R37 2.67305 -0.00018 -0.00066 0.00074 0.00008 2.67312 R38 2.06729 -0.00002 -0.00002 -0.00003 -0.00005 2.06725 R39 2.70450 0.00022 0.00017 0.00003 0.00019 2.70469 R40 1.85305 0.00010 0.00014 -0.00001 0.00013 1.85318 R41 1.83883 -0.00006 -0.00013 0.00011 -0.00002 1.83881 R42 2.51189 0.00032 0.00020 0.00001 0.00020 2.51209 R43 2.29462 -0.00035 -0.00018 -0.00007 -0.00025 2.29437 R44 1.86057 -0.00005 -0.00012 0.00004 -0.00009 1.86049 R45 2.89788 -0.00003 0.00011 0.00015 0.00026 2.89814 R46 2.07570 -0.00003 -0.00012 0.00004 -0.00007 2.07562 R47 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0.00068 -0.00009 -3.08349 Item Value Threshold Converged? Maximum Force 0.000766 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.139776 0.001800 NO RMS Displacement 0.027807 0.001200 NO Predicted change in Energy=-5.190046D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:49:46 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.175276 -0.101339 -0.625625 2 6 0 5.850831 -0.385780 1.323777 3 6 0 6.607786 0.785320 1.958502 4 6 0 6.845123 1.871214 0.889725 5 6 0 7.286726 1.216088 -0.396901 6 1 0 7.591740 0.392847 2.255747 7 1 0 5.906847 2.416695 0.730607 8 1 0 7.720299 1.837750 -1.172489 9 1 0 5.690386 -1.189636 2.048476 10 8 0 6.591489 -0.989185 0.258592 11 8 0 4.616269 0.104939 0.848538 12 8 0 5.990263 1.236922 3.132040 13 1 0 5.020845 1.266756 3.010125 14 8 0 7.765598 2.866793 1.314631 15 1 0 8.615612 2.428985 1.486056 16 6 0 7.646595 -0.703741 -1.922181 17 8 0 8.017592 -2.002339 -1.963985 18 8 0 7.687656 -0.041766 -2.933496 19 6 0 8.421496 -2.749431 -0.806722 20 1 0 9.119150 -3.501428 -1.181003 21 1 0 8.928881 -2.117890 -0.072492 22 1 0 7.563934 -3.235918 -0.338246 23 6 0 2.207119 -0.123533 1.112855 24 6 0 1.266325 -0.349989 -1.115359 25 6 0 2.011131 -1.703811 -1.075301 26 6 0 3.465835 -1.430384 -0.673107 27 6 0 3.531529 -0.822942 0.766968 28 1 0 1.550966 -0.902849 1.521480 29 1 0 2.004960 -2.109007 -2.096260 30 1 0 4.025250 -2.375479 -0.681764 31 1 0 3.688904 -1.621813 1.497547 32 1 0 1.565670 0.185983 -2.016276 33 8 0 1.593628 0.481363 -0.027753 34 8 0 -0.154804 -0.483060 -1.262417 35 8 0 1.458791 -2.630914 -0.155776 36 1 0 0.647330 -2.999609 -0.564782 37 8 0 3.981871 -0.535385 -1.639364 38 1 0 4.600408 0.060295 -1.181747 39 6 0 2.317696 0.967216 2.183789 40 8 0 1.478054 1.990299 2.059483 41 8 0 3.079146 0.863361 3.123743 42 6 0 -2.147139 0.339414 -0.261583 43 6 0 -3.784072 -1.213490 -0.980467 44 6 0 -3.093502 -2.164557 0.034654 45 6 0 -1.559799 -2.118472 -0.071269 46 6 0 -0.986745 -0.651820 -0.110069 47 1 0 -2.728461 0.349711 0.670287 48 1 0 -3.409925 -3.188849 -0.203468 49 1 0 -1.174568 -2.634885 0.811382 50 1 0 -0.438622 -0.424413 0.801836 51 1 0 -3.986518 -1.729096 -1.923440 52 8 0 -2.964987 -0.106013 -1.344084 53 8 0 -4.978714 -0.758113 -0.397886 54 8 0 -3.420701 -1.836686 1.372255 55 1 0 -4.388523 -1.932713 1.445101 56 8 0 -1.124654 -2.854646 -1.215750 57 1 0 -0.894267 -2.183574 -1.887398 58 6 0 -1.652515 1.761224 -0.482295 59 8 0 -2.309360 2.405872 -1.449159 60 8 0 -0.786059 2.264077 0.206217 61 6 0 -1.905503 3.775438 -1.672117 62 1 0 -2.539628 4.132520 -2.482461 63 1 0 -2.059350 4.366893 -0.766998 64 1 0 -0.851908 3.814101 -1.956904 65 6 0 -7.415540 -0.744507 -0.328434 66 6 0 -7.157553 1.596525 0.098169 67 6 0 -6.214040 1.837023 -1.111329 68 6 0 -6.181341 0.611422 -2.035188 69 6 0 -6.140067 -0.692189 -1.230294 70 1 0 -8.147295 -1.389071 -0.829730 71 1 0 -5.199678 2.037373 -0.738923 72 1 0 -7.119532 0.612443 -2.600718 73 1 0 -6.132796 -1.548449 -1.914401 74 1 0 -6.576559 1.316183 0.983984 75 8 0 -8.055408 0.506709 -0.209602 76 8 0 -7.903339 2.708028 0.412778 77 1 0 -8.053566 3.186219 -0.423720 78 8 0 -6.692585 2.967699 -1.833512 79 1 0 -6.270860 2.937929 -2.708446 80 8 0 -5.150160 0.731673 -3.002305 81 1 0 -4.294781 0.778223 -2.529179 82 6 0 -7.124216 -1.438118 1.017699 83 8 0 -7.647971 -0.780368 2.054656 84 8 0 -6.518792 -2.490406 1.109009 85 1 0 0.929860 1.912297 1.245425 86 6 0 -7.463044 -1.393320 3.345962 87 1 0 -7.871107 -2.406516 3.347153 88 1 0 -6.400531 -1.432733 3.600551 89 1 0 -8.001064 -0.755542 4.046197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1315936 0.0221959 0.0218494 Leave Link 202 at Thu Mar 27 13:49:46 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7775.0146930487 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:49:46 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 725 735 739 747 749 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:49:49 2014, MaxMem= 1048576000 cpu: 19.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:49:49 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.002894 -0.000007 0.001079 Rot= 1.000000 -0.000137 -0.000005 0.000009 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86121746680 Leave Link 401 at Thu Mar 27 13:49:54 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96773419229 DIIS: error= 7.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96773419229 IErMin= 1 ErrMin= 7.18D-04 ErrMax= 7.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.340 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=6.42D-03 OVMax= 7.00D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.23D-05 CP: 1.00D+00 E= -2856.97002539611 Delta-E= -0.002291203826 Rises=F Damp=F DIIS: error= 9.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97002539611 IErMin= 2 ErrMin= 9.88D-05 ErrMax= 9.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 1.25D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-01 0.106D+01 Coeff: -0.624D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=9.65D-04 DE=-2.29D-03 OVMax= 1.14D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 1.07D+00 E= -2856.97002731071 Delta-E= -0.000001914594 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97002731071 IErMin= 2 ErrMin= 9.88D-05 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 2.17D-05 IDIUse=3 WtCom= 4.45D-01 WtEn= 5.55D-01 Coeff-Com: -0.486D-01 0.648D+00 0.401D+00 Coeff-En: 0.000D+00 0.475D+00 0.525D+00 Coeff: -0.216D-01 0.552D+00 0.470D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=9.99D-04 DE=-1.91D-06 OVMax= 1.25D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96990225548 Delta-E= 0.000125055227 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96990225548 IErMin= 1 ErrMin= 8.44D-05 ErrMax= 8.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=9.99D-04 DE= 1.25D-04 OVMax= 1.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96988734236 Delta-E= 0.000014913116 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96990225548 IErMin= 1 ErrMin= 8.44D-05 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 1.42D-05 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01 Coeff-Com: 0.629D+00 0.371D+00 Coeff-En: 0.693D+00 0.307D+00 Coeff: 0.666D+00 0.334D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=8.56D-04 DE= 1.49D-05 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 1.00D+00 9.08D-01 E= -2856.96991371539 Delta-E= -0.000026373031 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96991371539 IErMin= 3 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-01 0.845D-01 0.888D+00 Coeff: 0.278D-01 0.845D-01 0.888D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=9.05D-05 DE=-2.64D-05 OVMax= 1.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.89D-07 CP: 1.00D+00 9.22D-01 9.37D-01 E= -2856.96991374480 Delta-E= -0.000000029406 Rises=F Damp=F DIIS: error= 9.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96991374480 IErMin= 4 ErrMin= 9.28D-06 ErrMax= 9.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.416D-01 0.582D+00 0.382D+00 Coeff: -0.552D-02 0.416D-01 0.582D+00 0.382D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=4.95D-05 DE=-2.94D-08 OVMax= 4.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 9.23D-01 9.43D-01 4.05D-01 E= -2856.96991398177 Delta-E= -0.000000236965 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96991398177 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 3.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.210D-01 0.297D+00 0.205D+00 0.481D+00 Coeff: -0.339D-02 0.210D-01 0.297D+00 0.205D+00 0.481D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=9.42D-06 DE=-2.37D-07 OVMax= 1.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.11D-08 CP: 1.00D+00 9.23D-01 9.42D-01 4.10D-01 7.52D-01 E= -2856.96991398342 Delta-E= -0.000000001650 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96991398342 IErMin= 6 ErrMin= 6.45D-07 ErrMax= 6.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 2.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.498D-02 0.703D-01 0.528D-01 0.330D+00 0.543D+00 Coeff: -0.102D-02 0.498D-02 0.703D-01 0.528D-01 0.330D+00 0.543D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=3.12D-06 DE=-1.65D-09 OVMax= 5.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 9.23D-01 9.42D-01 4.12D-01 8.27D-01 CP: 6.76D-01 E= -2856.96991398412 Delta-E= -0.000000000706 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96991398412 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 6.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.470D-03 0.619D-02 0.637D-02 0.114D+00 0.258D+00 Coeff-Com: 0.615D+00 Coeff: -0.178D-03 0.470D-03 0.619D-02 0.637D-02 0.114D+00 0.258D+00 Coeff: 0.615D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.12D-09 MaxDP=7.80D-07 DE=-7.06D-10 OVMax= 1.21D-06 SCF Done: E(RB3LYP) = -2856.96991398 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0086 KE= 2.832474260295D+03 PE=-2.224137701574D+04 EE= 8.776918148417D+03 Leave Link 502 at Thu Mar 27 13:52:42 2014, MaxMem= 1048576000 cpu: 1337.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:52:43 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:52:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:53:38 2014, MaxMem= 1048576000 cpu: 437.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.72387276D+00-1.57181511D+00-3.34587461D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054369 -0.000059896 -0.000000055 2 6 -0.000443114 -0.000302937 0.000059592 3 6 -0.000042047 0.000064853 -0.000536791 4 6 -0.000044278 0.000207060 0.000163451 5 6 0.000100182 -0.000159838 0.000097457 6 1 -0.000082210 0.000206198 0.000135880 7 1 -0.000049870 0.000035212 -0.000039115 8 1 0.000000218 0.000079636 0.000008587 9 1 -0.000068300 0.000066633 0.000084750 10 8 0.000409654 -0.000108156 -0.000002225 11 8 0.000132586 0.000566856 0.000361825 12 8 -0.000305424 -0.000559586 0.000570666 13 1 0.000396665 0.000295529 -0.000543183 14 8 -0.000064678 -0.000094923 -0.000099419 15 1 -0.000003873 0.000034716 0.000033384 16 6 -0.000004264 -0.000100753 0.000040557 17 8 0.000114608 0.000119699 -0.000224979 18 8 -0.000068905 0.000006986 -0.000081321 19 6 -0.000074579 -0.000135038 0.000177574 20 1 0.000007130 -0.000008781 -0.000008219 21 1 0.000018745 0.000057570 -0.000004536 22 1 -0.000027895 0.000035430 -0.000004425 23 6 0.000018797 -0.000047431 0.000148881 24 6 0.000116414 -0.000123955 0.000028265 25 6 -0.000528372 -0.000046107 -0.000015094 26 6 0.000117792 0.000145783 0.000147961 27 6 0.000245409 -0.000164417 -0.000199230 28 1 0.000095483 -0.000012364 0.000058674 29 1 0.000100905 -0.000033247 -0.000002296 30 1 -0.000029512 0.000014995 -0.000074485 31 1 -0.000043740 -0.000064666 -0.000016979 32 1 -0.000041526 0.000109494 -0.000033864 33 8 -0.000047196 0.000142086 -0.000409670 34 8 0.000044675 -0.000098285 -0.000086042 35 8 0.000255535 0.000034735 -0.000212486 36 1 -0.000057151 0.000029895 0.000119538 37 8 -0.000001141 -0.000052772 0.000139895 38 1 -0.000121526 -0.000124354 -0.000066681 39 6 0.000232679 -0.000485687 0.000648151 40 8 -0.000290330 0.000286528 -0.000206659 41 8 0.000146658 0.000066058 -0.000361948 42 6 -0.000055848 -0.000048945 0.000007841 43 6 -0.000076673 0.000118574 -0.000187972 44 6 0.000148247 0.000042740 -0.000158116 45 6 0.000030623 0.000124946 0.000008681 46 6 -0.000209614 -0.000020273 0.000126194 47 1 0.000036234 -0.000036555 0.000011843 48 1 -0.000032970 -0.000033365 0.000043458 49 1 0.000097510 -0.000038353 0.000031025 50 1 -0.000019665 0.000024323 0.000039187 51 1 0.000025161 -0.000069815 0.000003996 52 8 0.000056947 0.000051985 0.000093748 53 8 0.000196645 -0.000178563 0.000299580 54 8 -0.000301485 -0.000081418 0.000076677 55 1 0.000099100 0.000114569 -0.000021890 56 8 -0.000059480 0.000118087 -0.000023595 57 1 0.000031690 -0.000002843 -0.000021160 58 6 -0.000194617 -0.000086043 -0.000133694 59 8 0.000062407 0.000025903 0.000042494 60 8 0.000154407 0.000061015 0.000056517 61 6 0.000031936 0.000027001 0.000007169 62 1 -0.000015897 -0.000006423 -0.000037014 63 1 0.000006635 0.000003246 0.000026469 64 1 0.000005088 -0.000019669 -0.000002863 65 6 0.000245224 0.000041732 0.000144431 66 6 -0.000263452 -0.000012962 -0.000238331 67 6 0.000407750 -0.000426188 0.000034346 68 6 0.000120026 0.000247684 -0.000344290 69 6 -0.000122550 0.000036783 -0.000026330 70 1 -0.000000734 -0.000004015 -0.000034104 71 1 0.000109019 -0.000006926 0.000058810 72 1 -0.000042988 -0.000027949 0.000043598 73 1 -0.000033352 -0.000034401 -0.000058029 74 1 -0.000010317 0.000090755 -0.000036593 75 8 -0.000005631 0.000116472 -0.000056335 76 8 0.000276294 0.000006682 -0.000056243 77 1 -0.000251336 0.000084944 0.000036728 78 8 -0.000187363 0.000175379 0.000239305 79 1 -0.000103475 -0.000241108 -0.000004016 80 8 -0.000164941 0.000168859 0.000221557 81 1 0.000004698 -0.000117423 -0.000035132 82 6 -0.000305816 -0.000271674 -0.000258391 83 8 0.000100225 0.000105272 0.000127201 84 8 0.000126547 0.000099670 0.000121452 85 1 0.000029246 0.000059689 0.000053077 86 6 -0.000018350 -0.000012941 -0.000044355 87 1 0.000002398 -0.000023156 -0.000010896 88 1 0.000029423 0.000006194 0.000026107 89 1 -0.000016760 0.000025745 0.000012470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648151 RMS 0.000164316 Leave Link 716 at Thu Mar 27 13:53:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836899 RMS 0.000124048 Search for a local minimum. Step number 50 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12405D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 DE= -3.59D-05 DEPred=-5.19D-05 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 1.3698D+00 2.7206D-01 Trust test= 6.91D-01 RLast= 9.07D-02 DXMaxT set to 8.14D-01 ITU= 1 0 1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 1 ITU= 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00210 0.00268 0.00332 0.00401 0.00455 Eigenvalues --- 0.00513 0.00572 0.00590 0.00656 0.00711 Eigenvalues --- 0.00794 0.00881 0.00932 0.01045 0.01092 Eigenvalues --- 0.01229 0.01253 0.01274 0.01318 0.01391 Eigenvalues --- 0.01437 0.01467 0.01499 0.01539 0.01558 Eigenvalues --- 0.01581 0.01629 0.01710 0.01876 0.02001 Eigenvalues --- 0.02135 0.02191 0.02215 0.02217 0.02342 Eigenvalues --- 0.02573 0.02745 0.03012 0.03046 0.03159 Eigenvalues --- 0.03427 0.03603 0.03676 0.03780 0.03813 Eigenvalues --- 0.03933 0.04101 0.04354 0.04416 0.04470 Eigenvalues --- 0.04518 0.04587 0.04706 0.04776 0.04837 Eigenvalues --- 0.04915 0.04968 0.05072 0.05155 0.05211 Eigenvalues --- 0.05258 0.05300 0.05394 0.05434 0.05459 Eigenvalues --- 0.05490 0.05591 0.05641 0.05770 0.05882 Eigenvalues --- 0.05970 0.06153 0.06208 0.06413 0.06534 Eigenvalues --- 0.06594 0.06668 0.06771 0.06868 0.06956 Eigenvalues --- 0.07101 0.07162 0.07356 0.07474 0.07502 Eigenvalues --- 0.07581 0.07680 0.07749 0.07975 0.08269 Eigenvalues --- 0.08299 0.08832 0.09094 0.09302 0.09676 Eigenvalues --- 0.09850 0.10087 0.10191 0.10232 0.10268 Eigenvalues --- 0.10505 0.10696 0.10698 0.10716 0.11578 Eigenvalues --- 0.11883 0.12269 0.12990 0.13125 0.13340 Eigenvalues --- 0.14774 0.15692 0.15866 0.15926 0.15953 Eigenvalues --- 0.15980 0.15988 0.15999 0.16004 0.16005 Eigenvalues --- 0.16014 0.16018 0.16036 0.16062 0.16097 Eigenvalues --- 0.16137 0.16178 0.16287 0.16338 0.16482 Eigenvalues --- 0.17095 0.17184 0.17328 0.17898 0.18021 Eigenvalues --- 0.18167 0.18597 0.18777 0.19052 0.19250 Eigenvalues --- 0.19474 0.19923 0.20573 0.20866 0.21095 Eigenvalues --- 0.21455 0.22095 0.22569 0.22909 0.23642 Eigenvalues --- 0.23737 0.24058 0.24579 0.24944 0.24991 Eigenvalues --- 0.24998 0.25050 0.25129 0.25181 0.25509 Eigenvalues --- 0.25780 0.25947 0.26490 0.26680 0.26783 Eigenvalues --- 0.26938 0.27148 0.27431 0.27646 0.27802 Eigenvalues --- 0.27937 0.28026 0.28610 0.28796 0.29428 Eigenvalues --- 0.30054 0.30321 0.30373 0.30433 0.30500 Eigenvalues --- 0.30503 0.30579 0.30676 0.30693 0.30738 Eigenvalues --- 0.30792 0.30899 0.30912 0.30994 0.31038 Eigenvalues --- 0.31059 0.31074 0.31136 0.31279 0.31529 Eigenvalues --- 0.31657 0.31776 0.31799 0.31811 0.31893 Eigenvalues --- 0.31924 0.31943 0.31955 0.31963 0.32241 Eigenvalues --- 0.32376 0.32739 0.33176 0.33518 0.34289 Eigenvalues --- 0.35080 0.37544 0.37988 0.38463 0.38713 Eigenvalues --- 0.39790 0.40100 0.40390 0.40703 0.40899 Eigenvalues --- 0.41045 0.41502 0.41628 0.41757 0.41866 Eigenvalues --- 0.42067 0.43031 0.43180 0.43499 0.43736 Eigenvalues --- 0.43865 0.44053 0.44140 0.44675 0.45434 Eigenvalues --- 0.45943 0.46914 0.48574 0.49995 0.51871 Eigenvalues --- 0.52421 0.52572 0.53042 0.53380 0.53535 Eigenvalues --- 0.53566 0.53772 0.53935 0.54047 0.54262 Eigenvalues --- 0.54293 0.54693 0.55144 0.56731 0.60525 Eigenvalues --- 0.64544 0.69350 0.88250 0.89155 0.90333 Eigenvalues --- 0.90670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.45183381D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.39D-04 SmlDif= 1.00D-05 RMS Error= 0.2922104270D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.78412 0.13023 0.05575 0.04507 -0.01517 Iteration 1 RMS(Cart)= 0.01716156 RMS(Int)= 0.00003464 Iteration 2 RMS(Cart)= 0.00011495 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 ITry= 1 IFail=0 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53558 0.00011 0.00004 0.00017 0.00021 2.53579 R2 2.61228 0.00000 -0.00003 -0.00010 -0.00013 2.61215 R3 2.84470 0.00008 0.00007 0.00009 0.00016 2.84486 R4 2.89525 -0.00018 -0.00007 0.00001 -0.00006 2.89518 R5 2.06760 0.00002 -0.00002 -0.00012 -0.00014 2.06746 R6 2.70389 0.00024 0.00052 -0.00031 0.00021 2.70410 R7 2.66632 -0.00020 -0.00054 0.00064 0.00011 2.66643 R8 2.91397 -0.00006 -0.00006 -0.00010 -0.00015 2.91381 R9 2.07918 -0.00011 0.00006 -0.00036 -0.00030 2.07888 R10 2.64728 -0.00010 0.00013 0.00014 0.00027 2.64755 R11 2.85318 0.00008 -0.00002 0.00025 0.00023 2.85341 R12 2.07287 0.00007 -0.00001 0.00008 0.00006 2.07294 R13 2.68514 -0.00011 -0.00001 -0.00008 -0.00008 2.68506 R14 2.04927 0.00004 0.00003 0.00001 0.00005 2.04932 R15 2.70190 0.00006 0.00028 -0.00025 0.00002 2.70192 R16 1.84723 -0.00032 -0.00019 -0.00035 -0.00053 1.84669 R17 1.83565 -0.00001 0.00001 -0.00003 -0.00003 1.83562 R18 2.55340 -0.00006 0.00008 -0.00032 -0.00023 2.55316 R19 2.28544 0.00007 -0.00001 0.00012 0.00011 2.28555 R20 2.71262 0.00014 0.00017 0.00000 0.00017 2.71279 R21 2.06345 0.00001 0.00000 -0.00002 -0.00001 2.06343 R22 2.06610 0.00004 -0.00001 0.00005 0.00004 2.06614 R23 2.06279 0.00000 -0.00001 -0.00004 -0.00005 2.06274 R24 2.90482 -0.00019 -0.00001 0.00049 0.00048 2.90530 R25 2.07427 -0.00003 0.00006 -0.00013 -0.00007 2.07419 R26 2.70122 0.00028 0.00012 0.00021 0.00033 2.70155 R27 2.89619 0.00005 -0.00015 0.00015 0.00001 2.89620 R28 2.92094 0.00005 -0.00001 0.00020 0.00019 2.92113 R29 2.06017 0.00007 0.00007 -0.00002 0.00004 2.06021 R30 2.65986 -0.00005 -0.00030 -0.00003 -0.00033 2.65953 R31 2.71157 0.00004 0.00029 -0.00003 0.00026 2.71183 R32 2.89855 0.00023 -0.00025 0.00082 0.00057 2.89912 R33 2.07576 0.00001 0.00002 -0.00004 -0.00002 2.07574 R34 2.67923 -0.00018 0.00005 -0.00058 -0.00053 2.67870 R35 2.95615 0.00003 -0.00025 0.00011 -0.00014 2.95601 R36 2.07545 -0.00003 0.00010 -0.00024 -0.00013 2.07532 R37 2.67312 -0.00021 -0.00029 0.00030 0.00001 2.67313 R38 2.06725 0.00003 0.00001 0.00000 0.00000 2.06725 R39 2.70469 0.00015 0.00005 0.00006 0.00011 2.70480 R40 1.85318 -0.00001 0.00002 -0.00007 -0.00005 1.85313 R41 1.83881 -0.00018 -0.00009 -0.00008 -0.00017 1.83864 R42 2.51209 0.00045 0.00010 0.00040 0.00049 2.51259 R43 2.29437 -0.00019 -0.00001 -0.00018 -0.00019 2.29417 R44 1.86049 -0.00006 -0.00002 -0.00002 -0.00004 1.86045 R45 2.89814 -0.00008 0.00000 -0.00014 -0.00014 2.89800 R46 2.07562 -0.00001 -0.00002 -0.00002 -0.00004 2.07558 R47 2.69847 -0.00003 0.00002 -0.00009 -0.00007 2.69840 R48 2.87519 0.00003 -0.00006 0.00015 0.00009 2.87528 R49 2.93479 -0.00011 0.00012 -0.00055 -0.00043 2.93436 R50 2.06667 0.00003 -0.00003 0.00009 0.00006 2.06673 R51 2.69219 0.00003 0.00014 -0.00018 -0.00004 2.69215 R52 2.65501 -0.00007 -0.00003 0.00003 0.00000 2.65501 R53 2.90649 0.00001 -0.00006 -0.00004 -0.00010 2.90639 R54 2.07526 0.00003 0.00005 -0.00006 -0.00001 2.07525 R55 2.67497 0.00011 -0.00002 0.00021 0.00020 2.67517 R56 2.97652 -0.00019 -0.00010 -0.00011 -0.00021 2.97632 R57 2.06505 0.00008 0.00004 0.00005 0.00009 2.06514 R58 2.69982 -0.00003 0.00000 -0.00005 -0.00005 2.69977 R59 2.05600 0.00003 0.00000 0.00001 0.00001 2.05602 R60 2.70303 0.00018 -0.00003 0.00033 0.00031 2.70333 R61 1.84305 -0.00011 0.00006 -0.00031 -0.00025 1.84280 R62 1.84626 0.00002 0.00000 0.00004 0.00004 1.84630 R63 2.52251 -0.00005 0.00008 -0.00030 -0.00022 2.52229 R64 2.29713 0.00017 0.00000 0.00016 0.00016 2.29729 R65 2.73098 0.00001 0.00001 0.00001 0.00002 2.73100 R66 2.05822 0.00004 0.00002 0.00000 0.00002 2.05825 R67 2.06381 0.00002 0.00001 0.00000 0.00001 2.06382 R68 2.06375 0.00001 0.00002 -0.00004 -0.00002 2.06373 R69 2.95361 -0.00004 0.00018 -0.00033 -0.00015 2.95346 R70 2.07201 0.00002 -0.00001 0.00006 0.00005 2.07206 R71 2.66518 0.00008 0.00000 0.00018 0.00018 2.66536 R72 2.91413 -0.00001 0.00010 -0.00023 -0.00012 2.91400 R73 2.93422 -0.00019 -0.00024 0.00030 0.00006 2.93428 R74 2.07079 -0.00006 -0.00005 0.00001 -0.00004 2.07075 R75 2.73101 -0.00009 0.00006 -0.00042 -0.00036 2.73065 R76 2.59837 0.00006 -0.00006 -0.00005 -0.00011 2.59825 R77 2.90101 -0.00021 -0.00011 0.00004 -0.00007 2.90094 R78 2.07677 0.00012 0.00009 -0.00008 0.00001 2.07678 R79 2.69177 -0.00007 -0.00001 0.00022 0.00021 2.69198 R80 2.89625 0.00007 0.00002 0.00027 0.00029 2.89654 R81 2.07011 0.00001 -0.00003 0.00013 0.00011 2.07022 R82 2.68122 -0.00024 -0.00010 -0.00033 -0.00043 2.68079 R83 2.07116 0.00006 0.00004 0.00001 0.00005 2.07121 R84 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0.00016 -0.00048 -0.00032 -1.31680 D157 0.77917 0.00005 0.00027 -0.00004 0.00023 0.77939 D158 2.80115 0.00009 0.00042 -0.00015 0.00027 2.80142 D159 1.06038 -0.00010 -0.00063 -0.00279 -0.00342 1.05696 D160 -3.07082 -0.00007 -0.00067 -0.00239 -0.00306 -3.07388 D161 -1.03362 -0.00001 -0.00063 -0.00205 -0.00268 -1.03630 D162 -2.19418 -0.00003 -0.00055 0.00027 -0.00028 -2.19446 D163 -0.16064 0.00005 -0.00046 0.00029 -0.00017 -0.16082 D164 1.94087 0.00002 -0.00056 0.00026 -0.00031 1.94057 D165 2.02362 -0.00008 -0.00086 -0.00002 -0.00089 2.02274 D166 -2.22603 0.00000 -0.00077 -0.00001 -0.00078 -2.22680 D167 -0.12451 -0.00003 -0.00087 -0.00003 -0.00091 -0.12542 D168 -0.03202 -0.00006 -0.00086 0.00019 -0.00067 -0.03269 D169 2.00152 0.00001 -0.00077 0.00021 -0.00056 2.00096 D170 -2.18015 -0.00002 -0.00088 0.00019 -0.00069 -2.18085 D171 1.80600 0.00000 0.00154 -0.00177 -0.00023 1.80577 D172 -0.38621 0.00001 0.00179 -0.00187 -0.00009 -0.38630 D173 -2.46470 0.00004 0.00185 -0.00186 -0.00001 -2.46471 D174 2.74110 -0.00001 0.00113 -0.00109 0.00004 2.74114 D175 -1.46219 -0.00005 0.00096 -0.00046 0.00050 -1.46170 D176 0.65130 0.00003 0.00104 -0.00082 0.00022 0.65151 D177 3.11012 0.00008 -0.00004 0.00142 0.00138 3.11150 D178 0.02617 0.00001 0.00003 0.00006 0.00010 0.02627 D179 -3.14141 -0.00001 0.00013 -0.00024 -0.00011 -3.14152 D180 -1.05295 0.00001 0.00018 -0.00027 -0.00009 -1.05305 D181 1.05601 0.00000 0.00016 -0.00027 -0.00011 1.05591 D182 -2.43008 0.00004 0.00044 -0.00143 -0.00099 -2.43107 D183 1.73575 -0.00002 0.00058 -0.00218 -0.00160 1.73415 D184 -0.35185 0.00000 0.00056 -0.00177 -0.00121 -0.35306 D185 1.84235 0.00006 0.00051 -0.00073 -0.00022 1.84213 D186 -0.27501 0.00000 0.00065 -0.00148 -0.00084 -0.27584 D187 -2.36261 0.00002 0.00062 -0.00107 -0.00045 -2.36305 D188 -0.42919 0.00005 0.00028 -0.00085 -0.00057 -0.42975 D189 -2.54654 -0.00001 0.00042 -0.00160 -0.00118 -2.54772 D190 1.64904 0.00002 0.00039 -0.00118 -0.00079 1.64825 D191 -0.83224 -0.00002 -0.00040 0.00064 0.00024 -0.83200 D192 -2.86983 0.00003 -0.00042 0.00150 0.00108 -2.86876 D193 1.41338 0.00002 -0.00022 0.00138 0.00116 1.41454 D194 2.36288 -0.00005 -0.00151 0.00203 0.00052 2.36340 D195 -0.81622 0.00009 -0.00129 0.00414 0.00284 -0.81337 D196 -1.89389 -0.00007 -0.00150 0.00196 0.00046 -1.89343 D197 1.21020 0.00008 -0.00129 0.00407 0.00278 1.21298 D198 0.10395 -0.00008 -0.00162 0.00164 0.00002 0.10397 D199 -3.07514 0.00007 -0.00140 0.00374 0.00234 -3.07280 D200 1.73906 0.00008 0.00132 -0.00207 -0.00075 1.73831 D201 -0.36157 0.00002 0.00123 -0.00246 -0.00123 -0.36279 D202 -2.44344 0.00000 0.00098 -0.00207 -0.00109 -2.44453 D203 -0.32911 0.00008 0.00105 -0.00250 -0.00145 -0.33056 D204 -2.42974 0.00001 0.00096 -0.00289 -0.00193 -2.43167 D205 1.77157 0.00000 0.00072 -0.00250 -0.00179 1.76978 D206 -2.43769 0.00002 0.00118 -0.00292 -0.00174 -2.43943 D207 1.74487 -0.00004 0.00109 -0.00331 -0.00222 1.74265 D208 -0.33701 -0.00006 0.00085 -0.00293 -0.00208 -0.33908 D209 1.16996 -0.00005 -0.00052 0.00158 0.00107 1.17103 D210 -0.92351 0.00003 -0.00077 0.00142 0.00065 -0.92286 D211 -2.96513 0.00006 -0.00046 0.00145 0.00098 -2.96415 D212 0.54182 0.00012 -0.00025 0.00670 0.00645 0.54826 D213 2.67104 0.00006 -0.00017 0.00611 0.00593 2.67697 D214 -1.57106 0.00010 -0.00023 0.00663 0.00639 -1.56467 D215 -0.71872 -0.00009 -0.00077 0.00152 0.00074 -0.71798 D216 1.31892 -0.00014 -0.00072 0.00067 -0.00005 1.31887 D217 -2.96028 -0.00013 -0.00064 0.00072 0.00008 -2.96020 D218 1.37896 0.00005 -0.00053 0.00163 0.00110 1.38006 D219 -2.86658 0.00000 -0.00048 0.00079 0.00031 -2.86627 D220 -0.86259 0.00001 -0.00040 0.00084 0.00044 -0.86215 D221 -2.80553 0.00017 -0.00056 0.00203 0.00148 -2.80405 D222 -0.76789 0.00012 -0.00050 0.00119 0.00069 -0.76720 D223 1.23610 0.00013 -0.00042 0.00124 0.00082 1.23692 D224 -2.84678 0.00010 0.00000 0.00866 0.00865 -2.83812 D225 -0.73133 0.00013 -0.00010 0.00835 0.00824 -0.72308 D226 1.36260 0.00014 -0.00027 0.00904 0.00877 1.37137 D227 -1.05236 0.00009 0.00002 -0.00031 -0.00029 -1.05266 D228 1.03734 -0.00001 -0.00015 0.00058 0.00043 1.03777 D229 3.12664 -0.00001 -0.00010 0.00014 0.00004 3.12668 D230 -3.08791 0.00011 -0.00005 0.00021 0.00016 -3.08775 D231 -0.99820 0.00001 -0.00021 0.00109 0.00088 -0.99732 D232 1.09110 0.00001 -0.00017 0.00066 0.00049 1.09159 D233 1.15839 0.00006 -0.00026 0.00048 0.00022 1.15861 D234 -3.03508 -0.00004 -0.00043 0.00137 0.00094 -3.03414 D235 -0.94578 -0.00004 -0.00038 0.00093 0.00055 -0.94524 D236 1.07647 0.00003 0.00015 0.00074 0.00089 1.07736 D237 -1.13738 0.00012 0.00025 0.00047 0.00072 -1.13665 D238 3.09422 0.00007 0.00013 0.00093 0.00106 3.09528 D239 3.10150 0.00007 0.00030 0.00040 0.00070 3.10220 D240 -0.00216 -0.00009 0.00008 -0.00174 -0.00166 -0.00381 D241 -0.99264 0.00001 0.00024 0.00177 0.00201 -0.99063 D242 1.11643 0.00002 0.00023 0.00179 0.00202 1.11845 D243 -3.08349 0.00001 0.00022 0.00170 0.00192 -3.08157 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.110795 0.001800 NO RMS Displacement 0.017156 0.001200 NO Predicted change in Energy=-2.125753D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:53:38 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.184105 -0.121686 -0.614544 2 6 0 5.845898 -0.383036 1.328327 3 6 0 6.604766 0.789631 1.957766 4 6 0 6.852055 1.865582 0.881333 5 6 0 7.299777 1.197304 -0.396525 6 1 0 7.585430 0.396638 2.264458 7 1 0 5.916378 2.412163 0.710859 8 1 0 7.740162 1.810875 -1.174748 9 1 0 5.675528 -1.179497 2.058792 10 8 0 6.591380 -0.999332 0.273791 11 8 0 4.617635 0.111515 0.840733 12 8 0 5.982568 1.251915 3.124827 13 1 0 5.015104 1.291094 2.992708 14 8 0 7.772640 2.862317 1.303135 15 1 0 8.619600 2.423441 1.486449 16 6 0 7.659979 -0.737650 -1.903137 17 8 0 8.032128 -2.036192 -1.929608 18 8 0 7.704331 -0.086555 -2.921421 19 6 0 8.426592 -2.771318 -0.761369 20 1 0 9.125848 -3.528292 -1.122372 21 1 0 8.929513 -2.132287 -0.030522 22 1 0 7.564809 -3.251245 -0.293940 23 6 0 2.206231 -0.114544 1.099205 24 6 0 1.264798 -0.337430 -1.128691 25 6 0 2.011958 -1.690176 -1.092344 26 6 0 3.466481 -1.414800 -0.689673 27 6 0 3.531023 -0.813630 0.753004 28 1 0 1.550055 -0.894903 1.505695 29 1 0 2.006713 -2.092990 -2.114238 30 1 0 4.028404 -2.358264 -0.703340 31 1 0 3.685372 -1.616379 1.479971 32 1 0 1.561312 0.200688 -2.029291 33 8 0 1.593260 0.492644 -0.040682 34 8 0 -0.156605 -0.471987 -1.273055 35 8 0 1.462620 -2.620440 -0.174649 36 1 0 0.650247 -2.988308 -0.582526 37 8 0 3.979141 -0.513703 -1.652059 38 1 0 4.606987 0.072614 -1.195221 39 6 0 2.315393 0.974207 2.172318 40 8 0 1.474336 1.996653 2.049561 41 8 0 3.078970 0.871453 3.110533 42 6 0 -2.148195 0.345927 -0.266681 43 6 0 -3.784642 -1.209020 -0.984055 44 6 0 -3.089596 -2.160946 0.026848 45 6 0 -1.556269 -2.111439 -0.082164 46 6 0 -0.986046 -0.643757 -0.119279 47 1 0 -2.726538 0.354567 0.667030 48 1 0 -3.404667 -3.185280 -0.212861 49 1 0 -1.167850 -2.629251 0.798328 50 1 0 -0.436695 -0.416956 0.792044 51 1 0 -3.988609 -1.723108 -1.927568 52 8 0 -2.968898 -0.098953 -1.347198 53 8 0 -4.978602 -0.758441 -0.396367 54 8 0 -3.415324 -1.836857 1.365840 55 1 0 -4.383034 -1.932529 1.438859 56 8 0 -1.122218 -2.843821 -1.229456 57 1 0 -0.894811 -2.170665 -1.900067 58 6 0 -1.655535 1.768385 -0.487953 59 8 0 -2.314281 2.412429 -1.453763 60 8 0 -0.787785 2.271785 0.198672 61 6 0 -1.911164 3.781950 -1.678408 62 1 0 -2.546998 4.138231 -2.487781 63 1 0 -2.063407 4.373929 -0.773355 64 1 0 -0.858130 3.820499 -1.965235 65 6 0 -7.415758 -0.749944 -0.322036 66 6 0 -7.160682 1.589105 0.113900 67 6 0 -6.221110 1.836968 -1.097219 68 6 0 -6.187872 0.615204 -2.026065 69 6 0 -6.142109 -0.691373 -1.225949 70 1 0 -8.147210 -1.393132 -0.825594 71 1 0 -5.206296 2.038930 -0.726914 72 1 0 -7.127688 0.616033 -2.589002 73 1 0 -6.134504 -1.544991 -1.913388 74 1 0 -6.576692 1.305920 0.996808 75 8 0 -8.057737 0.499653 -0.196597 76 8 0 -7.906693 2.698178 0.436198 77 1 0 -8.064879 3.177103 -0.398558 78 8 0 -6.705486 2.969226 -1.813231 79 1 0 -6.292598 2.940232 -2.692372 80 8 0 -5.159894 0.741548 -2.995480 81 1 0 -4.303221 0.787450 -2.524664 82 6 0 -7.122032 -1.449080 1.020636 83 8 0 -7.646147 -0.796723 2.060894 84 8 0 -6.512727 -2.499451 1.107362 85 1 0 0.925405 1.918850 1.236004 86 6 0 -7.458363 -1.414490 3.349453 87 1 0 -7.862269 -2.429356 3.346403 88 1 0 -6.395619 -1.450699 3.603693 89 1 0 -7.998727 -0.781883 4.052598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1317480 0.0221827 0.0218247 Leave Link 202 at Thu Mar 27 13:53:38 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.3514098824 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:53:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 725 735 739 747 749 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:53:41 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:53:41 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.000659 -0.000629 -0.000503 Rot= 1.000000 0.000163 -0.000069 0.000086 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86124382896 Leave Link 401 at Thu Mar 27 13:53:46 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96935581959 DIIS: error= 5.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96935581959 IErMin= 1 ErrMin= 5.66D-04 ErrMax= 5.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-04 BMatP= 4.51D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.340 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=2.42D-03 OVMax= 3.63D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.61D-05 CP: 1.00D+00 E= -2856.97009801931 Delta-E= -0.000742199720 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97009801931 IErMin= 2 ErrMin= 5.70D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-06 BMatP= 4.51D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-01 0.106D+01 Coeff: -0.568D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.58D-06 MaxDP=8.62D-04 DE=-7.42D-04 OVMax= 1.20D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96992537289 Delta-E= 0.000172646418 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96992537289 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.58D-06 MaxDP=8.62D-04 DE= 1.73D-04 OVMax= 2.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 E= -2856.96989674701 Delta-E= 0.000028625880 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96992537289 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 3.92D-01 WtEn= 6.08D-01 Coeff-Com: 0.644D+00 0.356D+00 Coeff-En: 0.716D+00 0.284D+00 Coeff: 0.688D+00 0.312D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=1.49D-03 DE= 2.86D-05 OVMax= 2.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.91D-06 CP: 1.00D+00 8.63D-01 E= -2856.96994162831 Delta-E= -0.000044881295 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96994162831 IErMin= 3 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D+00 0.631D-01 0.813D+00 Coeff: 0.124D+00 0.631D-01 0.813D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=1.79D-04 DE=-4.49D-05 OVMax= 2.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 8.65D-01 9.93D-01 E= -2856.96994141317 Delta-E= 0.000000215134 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.96994162831 IErMin= 3 ErrMin= 1.42D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-07 BMatP= 5.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02-0.408D-02 0.556D+00 0.450D+00 Coeff: -0.134D-02-0.408D-02 0.556D+00 0.450D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.00D-04 DE= 2.15D-07 OVMax= 1.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 1.00D+00 8.68D-01 1.01D+00 4.66D-01 E= -2856.96994205591 Delta-E= -0.000000642738 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96994205591 IErMin= 5 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 5.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02-0.325D-02 0.291D+00 0.247D+00 0.468D+00 Coeff: -0.291D-02-0.325D-02 0.291D+00 0.247D+00 0.468D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.63D-05 DE=-6.43D-07 OVMax= 3.73D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.61D-08 CP: 1.00D+00 8.68D-01 1.01D+00 4.70D-01 5.38D-01 E= -2856.96994206467 Delta-E= -0.000000008753 Rises=F Damp=F DIIS: error= 7.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96994206467 IErMin= 6 ErrMin= 7.49D-07 ErrMax= 7.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02-0.157D-02 0.122D+00 0.105D+00 0.280D+00 0.497D+00 Coeff: -0.159D-02-0.157D-02 0.122D+00 0.105D+00 0.280D+00 0.497D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=6.82D-06 DE=-8.75D-09 OVMax= 1.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 8.68D-01 1.01D+00 4.69D-01 5.89D-01 CP: 6.72D-01 E= -2856.96994206504 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96994206504 IErMin= 7 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-03-0.525D-03 0.347D-01 0.301D-01 0.103D+00 0.280D+00 Coeff-Com: 0.553D+00 Coeff: -0.559D-03-0.525D-03 0.347D-01 0.301D-01 0.103D+00 0.280D+00 Coeff: 0.553D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.89D-06 DE=-3.73D-10 OVMax= 3.22D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.99D-09 CP: 1.00D+00 8.68D-01 1.01D+00 4.69D-01 5.93D-01 CP: 7.30D-01 7.37D-01 E= -2856.96994206587 Delta-E= -0.000000000828 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96994206587 IErMin= 8 ErrMin= 6.88D-08 ErrMax= 6.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-12 BMatP= 9.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-04-0.512D-04 0.717D-03 0.745D-03 0.139D-01 0.750D-01 Coeff-Com: 0.285D+00 0.625D+00 Coeff: -0.639D-04-0.512D-04 0.717D-03 0.745D-03 0.139D-01 0.750D-01 Coeff: 0.285D+00 0.625D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=3.94D-07 DE=-8.28D-10 OVMax= 4.48D-07 SCF Done: E(RB3LYP) = -2856.96994207 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0086 KE= 2.832476214587D+03 PE=-2.224005705107D+04 EE= 8.776259484540D+03 Leave Link 502 at Thu Mar 27 13:56:43 2014, MaxMem= 1048576000 cpu: 1408.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 13:56:44 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 13:56:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 13:57:39 2014, MaxMem= 1048576000 cpu: 438.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73766442D+00-1.56271334D+00-3.35269274D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059657 0.000089874 -0.000015735 2 6 -0.000334657 -0.000025509 0.000085423 3 6 0.000013027 0.000098392 -0.000216501 4 6 0.000036446 0.000183524 0.000168822 5 6 0.000023998 -0.000208927 0.000018575 6 1 -0.000025438 0.000067798 0.000027998 7 1 -0.000018460 0.000053859 -0.000014977 8 1 0.000013408 0.000043632 -0.000000274 9 1 -0.000016076 0.000048277 0.000065598 10 8 0.000192233 -0.000130057 -0.000136647 11 8 0.000200864 0.000194918 0.000217232 12 8 -0.000148861 -0.000347813 0.000253112 13 1 0.000175603 0.000180191 -0.000250715 14 8 -0.000093056 -0.000082335 -0.000096053 15 1 -0.000001764 0.000021697 0.000024997 16 6 0.000022611 0.000076443 -0.000058023 17 8 0.000086123 0.000019312 -0.000148496 18 8 -0.000058718 -0.000010296 0.000020343 19 6 -0.000045786 -0.000115320 0.000140719 20 1 -0.000002415 -0.000002069 -0.000010930 21 1 0.000028916 0.000016003 -0.000005340 22 1 -0.000005088 0.000001386 0.000008329 23 6 0.000021222 -0.000007579 0.000232302 24 6 0.000142612 -0.000021149 -0.000005537 25 6 -0.000248031 0.000085719 -0.000033195 26 6 0.000066641 0.000277036 0.000114486 27 6 0.000020384 -0.000198898 -0.000254170 28 1 0.000072743 -0.000021497 0.000053089 29 1 0.000038935 -0.000039252 -0.000016538 30 1 -0.000021094 -0.000046243 0.000023821 31 1 -0.000036217 -0.000038441 -0.000018329 32 1 -0.000020124 0.000078739 -0.000022879 33 8 -0.000044189 0.000048455 -0.000267015 34 8 0.000039478 -0.000071151 -0.000055982 35 8 0.000187704 -0.000026492 -0.000126378 36 1 -0.000073368 -0.000003141 0.000062111 37 8 -0.000002657 -0.000132110 0.000110069 38 1 -0.000058279 -0.000114153 0.000002309 39 6 0.000279857 -0.000103605 0.000284949 40 8 -0.000219346 0.000109422 -0.000071739 41 8 0.000010447 -0.000033582 -0.000206760 42 6 -0.000118288 -0.000019537 0.000047020 43 6 0.000001197 0.000055232 -0.000121072 44 6 0.000101869 0.000009827 0.000002817 45 6 0.000011785 0.000089032 0.000006001 46 6 -0.000170923 -0.000064510 0.000069322 47 1 -0.000000034 -0.000029174 0.000016244 48 1 0.000006591 -0.000050528 0.000018868 49 1 0.000072658 -0.000016852 0.000017187 50 1 -0.000021051 0.000028060 0.000009199 51 1 0.000012043 0.000007750 -0.000006068 52 8 0.000026297 0.000045618 0.000024140 53 8 0.000040162 -0.000052699 0.000126372 54 8 -0.000048827 -0.000066683 0.000034947 55 1 0.000011952 0.000079005 0.000026453 56 8 -0.000121423 0.000008620 -0.000035148 57 1 0.000047677 -0.000011388 0.000014979 58 6 -0.000045932 -0.000054429 -0.000118207 59 8 0.000007997 0.000014970 0.000040301 60 8 0.000029823 0.000023398 0.000031183 61 6 0.000013510 0.000012104 0.000019224 62 1 -0.000004501 0.000000169 -0.000027300 63 1 0.000009889 0.000006582 0.000017042 64 1 0.000009140 -0.000008367 -0.000003478 65 6 0.000041133 0.000000618 0.000055883 66 6 -0.000142117 0.000079991 -0.000174387 67 6 0.000243493 -0.000331190 0.000027967 68 6 0.000049188 0.000209044 -0.000245244 69 6 -0.000017331 -0.000017318 -0.000046457 70 1 0.000012223 -0.000030708 -0.000018082 71 1 0.000111060 -0.000004057 0.000036339 72 1 -0.000032579 -0.000020684 0.000063370 73 1 -0.000040660 -0.000026815 -0.000046633 74 1 -0.000004401 0.000046159 -0.000039387 75 8 0.000052993 0.000064572 -0.000036438 76 8 0.000130626 0.000048354 -0.000150458 77 1 -0.000176463 0.000070795 0.000136172 78 8 -0.000159738 0.000115036 0.000197176 79 1 -0.000031382 -0.000200238 0.000004379 80 8 -0.000132724 0.000106472 0.000184753 81 1 0.000034840 -0.000098841 -0.000042359 82 6 -0.000032722 -0.000051367 -0.000141471 83 8 0.000018207 0.000055865 0.000077191 84 8 0.000045238 0.000002470 0.000043349 85 1 0.000024118 0.000068857 0.000031454 86 6 -0.000009207 -0.000019525 -0.000012794 87 1 0.000000336 -0.000012434 -0.000004172 88 1 0.000020059 0.000007403 0.000002125 89 1 -0.000015774 0.000016282 0.000005627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347813 RMS 0.000100440 Leave Link 716 at Thu Mar 27 13:57:39 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382550 RMS 0.000069451 Search for a local minimum. Step number 51 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69451D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 DE= -2.81D-05 DEPred=-2.13D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 1.3698D+00 1.6005D-01 Trust test= 1.32D+00 RLast= 5.34D-02 DXMaxT set to 8.14D-01 ITU= 1 1 0 1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 0 ITU= 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00215 0.00280 0.00334 0.00351 0.00452 Eigenvalues --- 0.00482 0.00538 0.00583 0.00670 0.00713 Eigenvalues --- 0.00798 0.00867 0.00918 0.01035 0.01079 Eigenvalues --- 0.01196 0.01232 0.01274 0.01315 0.01387 Eigenvalues --- 0.01431 0.01474 0.01495 0.01540 0.01554 Eigenvalues --- 0.01559 0.01630 0.01716 0.01875 0.02002 Eigenvalues --- 0.02179 0.02195 0.02215 0.02236 0.02342 Eigenvalues --- 0.02551 0.02726 0.03038 0.03129 0.03166 Eigenvalues --- 0.03451 0.03622 0.03682 0.03813 0.03839 Eigenvalues --- 0.03951 0.04125 0.04302 0.04406 0.04499 Eigenvalues --- 0.04516 0.04584 0.04703 0.04785 0.04852 Eigenvalues --- 0.04917 0.05003 0.05077 0.05151 0.05212 Eigenvalues --- 0.05260 0.05303 0.05416 0.05433 0.05465 Eigenvalues --- 0.05485 0.05544 0.05645 0.05741 0.05886 Eigenvalues --- 0.05958 0.06136 0.06211 0.06416 0.06523 Eigenvalues --- 0.06598 0.06661 0.06773 0.06862 0.06954 Eigenvalues --- 0.07113 0.07161 0.07374 0.07476 0.07511 Eigenvalues --- 0.07584 0.07700 0.07745 0.07970 0.08267 Eigenvalues --- 0.08305 0.08807 0.09094 0.09312 0.09692 Eigenvalues --- 0.09917 0.10098 0.10209 0.10231 0.10269 Eigenvalues --- 0.10510 0.10696 0.10698 0.10717 0.11578 Eigenvalues --- 0.11886 0.12266 0.12994 0.13159 0.13341 Eigenvalues --- 0.14824 0.15691 0.15858 0.15901 0.15975 Eigenvalues --- 0.15976 0.15988 0.15999 0.16002 0.16007 Eigenvalues --- 0.16014 0.16019 0.16052 0.16082 0.16089 Eigenvalues --- 0.16158 0.16170 0.16307 0.16370 0.16575 Eigenvalues --- 0.17080 0.17260 0.17454 0.17935 0.18049 Eigenvalues --- 0.18529 0.18609 0.18788 0.19117 0.19228 Eigenvalues --- 0.19545 0.19939 0.20534 0.20879 0.21119 Eigenvalues --- 0.21682 0.22113 0.22493 0.22906 0.23664 Eigenvalues --- 0.23694 0.24097 0.24676 0.24947 0.24998 Eigenvalues --- 0.25022 0.25098 0.25114 0.25219 0.25489 Eigenvalues --- 0.25680 0.25916 0.26574 0.26683 0.26885 Eigenvalues --- 0.26978 0.27154 0.27447 0.27750 0.27877 Eigenvalues --- 0.27937 0.28046 0.28599 0.28851 0.29368 Eigenvalues --- 0.30052 0.30319 0.30374 0.30427 0.30499 Eigenvalues --- 0.30509 0.30583 0.30680 0.30730 0.30751 Eigenvalues --- 0.30794 0.30907 0.30929 0.31007 0.31038 Eigenvalues --- 0.31046 0.31076 0.31132 0.31289 0.31533 Eigenvalues --- 0.31654 0.31776 0.31795 0.31808 0.31895 Eigenvalues --- 0.31916 0.31943 0.31955 0.31973 0.32341 Eigenvalues --- 0.32376 0.32566 0.33209 0.33516 0.34229 Eigenvalues --- 0.35019 0.37616 0.38012 0.38664 0.39017 Eigenvalues --- 0.39726 0.40068 0.40416 0.40701 0.40891 Eigenvalues --- 0.41021 0.41521 0.41572 0.41757 0.41965 Eigenvalues --- 0.42079 0.43048 0.43276 0.43488 0.43718 Eigenvalues --- 0.43865 0.44117 0.44246 0.44580 0.45405 Eigenvalues --- 0.46011 0.46954 0.48534 0.50147 0.52116 Eigenvalues --- 0.52433 0.52555 0.53248 0.53382 0.53556 Eigenvalues --- 0.53586 0.53832 0.53908 0.54073 0.54253 Eigenvalues --- 0.54298 0.54747 0.55536 0.55749 0.60435 Eigenvalues --- 0.64024 0.69536 0.88236 0.89169 0.90344 Eigenvalues --- 0.90693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-5.73315718D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.25D-04 SmlDif= 1.00D-05 RMS Error= 0.2510226500D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.46607 -0.22345 -0.13440 -0.19100 0.08278 Iteration 1 RMS(Cart)= 0.01081919 RMS(Int)= 0.00003775 Iteration 2 RMS(Cart)= 0.00006014 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000066 ITry= 1 IFail=0 DXMaxC= 5.77D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53579 -0.00001 0.00012 -0.00008 0.00004 2.53583 R2 2.61215 0.00005 -0.00010 0.00019 0.00009 2.61224 R3 2.84486 0.00005 0.00011 0.00020 0.00031 2.84518 R4 2.89518 -0.00005 -0.00011 0.00041 0.00029 2.89548 R5 2.06746 0.00001 -0.00013 -0.00001 -0.00014 2.06732 R6 2.70410 0.00025 -0.00037 0.00045 0.00008 2.70418 R7 2.66643 -0.00023 0.00036 0.00005 0.00041 2.66684 R8 2.91381 -0.00003 -0.00005 -0.00007 -0.00013 2.91369 R9 2.07888 -0.00004 -0.00025 -0.00012 -0.00037 2.07850 R10 2.64755 -0.00006 0.00001 0.00002 0.00003 2.64758 R11 2.85341 0.00008 0.00012 0.00035 0.00047 2.85388 R12 2.07294 0.00005 0.00002 0.00010 0.00012 2.07305 R13 2.68506 -0.00012 0.00007 -0.00039 -0.00032 2.68474 R14 2.04932 0.00003 -0.00001 0.00007 0.00006 2.04938 R15 2.70192 0.00011 -0.00039 0.00027 -0.00012 2.70180 R16 1.84669 -0.00013 -0.00021 -0.00007 -0.00029 1.84641 R17 1.83562 -0.00001 -0.00001 -0.00003 -0.00004 1.83558 R18 2.55316 0.00009 -0.00036 0.00017 -0.00019 2.55297 R19 2.28555 -0.00003 0.00009 -0.00006 0.00003 2.28558 R20 2.71279 0.00016 -0.00015 0.00035 0.00020 2.71299 R21 2.06343 0.00000 -0.00002 -0.00002 -0.00004 2.06340 R22 2.06614 0.00002 0.00000 0.00005 0.00005 2.06619 R23 2.06274 0.00001 -0.00001 0.00000 -0.00001 2.06273 R24 2.90530 -0.00008 0.00010 0.00024 0.00035 2.90565 R25 2.07419 -0.00001 -0.00005 -0.00012 -0.00017 2.07403 R26 2.70155 0.00027 0.00024 0.00046 0.00070 2.70225 R27 2.89620 0.00006 0.00009 0.00030 0.00039 2.89659 R28 2.92113 0.00002 0.00018 -0.00021 -0.00003 2.92110 R29 2.06021 0.00005 0.00002 0.00013 0.00015 2.06036 R30 2.65953 0.00005 0.00020 0.00005 0.00026 2.65979 R31 2.71183 0.00013 -0.00022 0.00003 -0.00019 2.71164 R32 2.89912 0.00008 0.00028 0.00028 0.00055 2.89968 R33 2.07574 0.00003 -0.00003 0.00011 0.00008 2.07582 R34 2.67870 -0.00007 -0.00021 -0.00017 -0.00038 2.67833 R35 2.95601 -0.00015 0.00026 -0.00053 -0.00027 2.95574 R36 2.07532 0.00003 -0.00015 0.00009 -0.00007 2.07525 R37 2.67313 -0.00026 0.00013 -0.00051 -0.00038 2.67276 R38 2.06725 0.00001 0.00001 0.00003 0.00004 2.06729 R39 2.70480 0.00015 0.00000 0.00034 0.00034 2.70515 R40 1.85313 0.00004 0.00003 0.00009 0.00012 1.85325 R41 1.83864 -0.00010 -0.00009 -0.00013 -0.00021 1.83842 R42 2.51259 0.00027 0.00024 0.00042 0.00066 2.51324 R43 2.29417 -0.00015 -0.00014 -0.00025 -0.00039 2.29379 R44 1.86045 -0.00004 -0.00002 -0.00010 -0.00012 1.86032 R45 2.89800 0.00001 0.00007 0.00012 0.00019 2.89819 R46 2.07558 0.00001 -0.00005 0.00000 -0.00005 2.07553 R47 2.69840 -0.00002 -0.00012 -0.00008 -0.00020 2.69820 R48 2.87528 0.00001 0.00005 0.00006 0.00011 2.87539 R49 2.93436 0.00008 -0.00019 0.00026 0.00007 2.93443 R50 2.06673 0.00000 0.00001 0.00001 0.00002 2.06675 R51 2.69215 -0.00003 -0.00028 -0.00010 -0.00038 2.69177 R52 2.65501 -0.00003 0.00009 -0.00004 0.00005 2.65506 R53 2.90639 -0.00005 -0.00001 -0.00035 -0.00036 2.90603 R54 2.07525 0.00004 -0.00005 0.00009 0.00004 2.07529 R55 2.67517 0.00007 0.00015 0.00012 0.00028 2.67544 R56 2.97632 -0.00008 0.00008 -0.00034 -0.00026 2.97605 R57 2.06514 0.00005 0.00000 0.00012 0.00012 2.06526 R58 2.69977 0.00000 -0.00001 0.00004 0.00004 2.69981 R59 2.05602 0.00000 -0.00001 0.00004 0.00002 2.05604 R60 2.70333 0.00011 0.00024 0.00017 0.00042 2.70375 R61 1.84280 -0.00002 -0.00016 -0.00003 -0.00019 1.84261 R62 1.84630 -0.00001 0.00003 0.00001 0.00004 1.84635 R63 2.52229 -0.00004 -0.00027 -0.00014 -0.00041 2.52188 R64 2.29729 0.00005 0.00008 0.00009 0.00017 2.29745 R65 2.73100 0.00002 0.00004 0.00005 0.00010 2.73110 R66 2.05825 0.00002 -0.00003 0.00005 0.00002 2.05827 R67 2.06382 0.00002 -0.00001 0.00002 0.00001 2.06383 R68 2.06373 0.00001 -0.00003 0.00002 -0.00002 2.06371 R69 2.95346 -0.00005 -0.00013 0.00000 -0.00013 2.95333 R70 2.07206 0.00002 -0.00003 0.00003 0.00001 2.07207 R71 2.66536 0.00008 0.00015 0.00010 0.00025 2.66561 R72 2.91400 -0.00002 -0.00005 -0.00011 -0.00016 2.91384 R73 2.93428 -0.00016 0.00032 -0.00023 0.00009 2.93437 R74 2.07075 -0.00005 -0.00003 -0.00010 -0.00013 2.07061 R75 2.73065 -0.00003 -0.00052 0.00005 -0.00047 2.73018 R76 2.59825 0.00012 0.00010 -0.00017 -0.00007 2.59818 R77 2.90094 -0.00015 0.00002 -0.00047 -0.00046 2.90049 R78 2.07678 0.00011 0.00006 0.00011 0.00017 2.07694 R79 2.69198 -0.00010 -0.00017 0.00025 0.00008 2.69207 R80 2.89654 0.00002 0.00005 0.00021 0.00026 2.89680 R81 2.07022 0.00000 0.00006 0.00000 0.00006 2.07028 R82 2.68079 -0.00017 -0.00006 -0.00046 -0.00052 2.68027 R83 2.07121 0.00005 -0.00002 0.00012 0.00009 2.07130 R84 1.84305 -0.00005 0.00011 0.00006 0.00017 1.84322 R85 1.83625 -0.00001 0.00002 -0.00010 -0.00008 1.83617 R86 1.84929 0.00001 -0.00003 0.00001 -0.00002 1.84927 R87 2.52291 0.00007 -0.00006 0.00005 -0.00001 2.52290 R88 2.30054 0.00002 -0.00007 0.00005 -0.00002 2.30053 R89 2.72362 -0.00001 0.00003 0.00001 0.00004 2.72366 R90 2.06413 0.00001 -0.00001 0.00001 0.00000 2.06413 R91 2.06610 0.00002 0.00001 0.00003 0.00004 2.06614 R92 2.05850 0.00002 -0.00001 0.00004 0.00003 2.05853 A1 2.16113 0.00001 -0.00005 0.00005 0.00001 2.16114 A2 2.11064 -0.00004 0.00019 -0.00017 0.00001 2.11065 A3 2.01069 0.00003 -0.00016 0.00015 -0.00002 2.01068 A4 1.93911 -0.00002 0.00055 -0.00084 -0.00028 1.93883 A5 1.95452 -0.00002 -0.00018 0.00019 0.00001 1.95454 A6 1.88060 -0.00019 -0.00142 0.00035 -0.00108 1.87952 A7 1.83343 0.00004 0.00061 0.00021 0.00082 1.83425 A8 1.92871 0.00002 0.00028 -0.00078 -0.00051 1.92820 A9 1.92814 0.00017 0.00024 0.00085 0.00109 1.92923 A10 1.90364 0.00011 -0.00053 0.00019 -0.00034 1.90330 A11 1.85736 0.00000 0.00129 0.00019 0.00147 1.85883 A12 1.95500 -0.00017 -0.00088 -0.00088 -0.00176 1.95324 A13 1.87647 -0.00001 0.00032 -0.00010 0.00022 1.87669 A14 2.00701 0.00004 0.00098 0.00112 0.00210 2.00910 A15 1.85619 0.00003 -0.00108 -0.00058 -0.00165 1.85453 A16 1.90660 -0.00011 -0.00031 -0.00063 -0.00094 1.90565 A17 1.89588 0.00004 0.00015 0.00051 0.00066 1.89654 A18 1.96727 0.00007 0.00026 0.00059 0.00085 1.96812 A19 1.91976 0.00001 -0.00051 -0.00032 -0.00083 1.91893 A20 1.94936 0.00004 0.00022 0.00025 0.00047 1.94983 A21 1.82270 -0.00005 0.00018 -0.00039 -0.00020 1.82249 A22 2.14954 0.00009 -0.00008 0.00053 0.00045 2.14998 A23 2.06525 -0.00001 0.00028 -0.00006 0.00021 2.06546 A24 2.06839 -0.00008 -0.00019 -0.00046 -0.00065 2.06774 A25 2.00815 -0.00008 -0.00031 -0.00038 -0.00069 2.00745 A26 2.04425 -0.00001 -0.00042 -0.00007 -0.00049 2.04376 A27 1.91800 -0.00036 -0.00166 -0.00058 -0.00223 1.91577 A28 1.87968 0.00005 0.00010 0.00024 0.00034 1.88003 A29 2.09104 0.00001 0.00002 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0.00002 -0.00064 0.00300 0.00235 -1.31444 D157 0.77939 0.00000 -0.00059 0.00319 0.00260 0.78199 D158 2.80142 -0.00001 -0.00081 0.00345 0.00263 2.80406 D159 1.05696 -0.00004 -0.00142 -0.00150 -0.00292 1.05405 D160 -3.07388 -0.00004 -0.00120 -0.00218 -0.00338 -3.07726 D161 -1.03630 -0.00004 -0.00129 -0.00187 -0.00315 -1.03945 D162 -2.19446 0.00000 0.00070 -0.00231 -0.00161 -2.19607 D163 -0.16082 0.00000 0.00091 -0.00221 -0.00129 -0.16211 D164 1.94057 -0.00001 0.00069 -0.00239 -0.00171 1.93886 D165 2.02274 -0.00002 0.00080 -0.00275 -0.00195 2.02079 D166 -2.22680 -0.00002 0.00101 -0.00265 -0.00163 -2.22844 D167 -0.12542 -0.00002 0.00079 -0.00283 -0.00205 -0.12747 D168 -0.03269 -0.00004 0.00089 -0.00328 -0.00239 -0.03508 D169 2.00096 -0.00004 0.00110 -0.00318 -0.00208 1.99888 D170 -2.18085 -0.00004 0.00087 -0.00336 -0.00249 -2.18334 D171 1.80577 0.00002 -0.00091 0.00125 0.00035 1.80611 D172 -0.38630 0.00004 -0.00120 0.00220 0.00100 -0.38529 D173 -2.46471 0.00003 -0.00120 0.00173 0.00053 -2.46418 D174 2.74114 0.00005 -0.00029 0.00017 -0.00011 2.74103 D175 -1.46170 -0.00001 -0.00029 -0.00026 -0.00055 -1.46225 D176 0.65151 0.00006 -0.00028 0.00014 -0.00015 0.65137 D177 3.11150 0.00003 0.00086 0.00114 0.00201 3.11350 D178 0.02627 0.00003 -0.00007 0.00154 0.00147 0.02774 D179 -3.14152 -0.00001 0.00022 -0.00037 -0.00014 3.14152 D180 -1.05305 0.00001 0.00018 -0.00015 0.00004 -1.05301 D181 1.05591 0.00000 0.00019 -0.00022 -0.00004 1.05587 D182 -2.43107 0.00002 -0.00221 0.00102 -0.00120 -2.43226 D183 1.73415 0.00000 -0.00239 0.00117 -0.00122 1.73293 D184 -0.35306 0.00002 -0.00217 0.00123 -0.00095 -0.35401 D185 1.84213 0.00002 -0.00175 0.00090 -0.00085 1.84127 D186 -0.27584 0.00000 -0.00192 0.00104 -0.00088 -0.27672 D187 -2.36305 0.00002 -0.00171 0.00111 -0.00060 -2.36366 D188 -0.42975 0.00002 -0.00188 0.00088 -0.00099 -0.43075 D189 -2.54772 0.00000 -0.00205 0.00103 -0.00102 -2.54874 D190 1.64825 0.00002 -0.00184 0.00109 -0.00074 1.64751 D191 -0.83200 0.00001 0.00102 -0.00105 -0.00003 -0.83202 D192 -2.86876 0.00001 0.00149 -0.00086 0.00063 -2.86812 D193 1.41454 -0.00003 0.00147 -0.00113 0.00035 1.41489 D194 2.36340 -0.00001 -0.00026 0.00090 0.00063 2.36404 D195 -0.81337 0.00002 0.00205 0.00045 0.00249 -0.81088 D196 -1.89343 -0.00003 -0.00021 0.00060 0.00039 -1.89304 D197 1.21298 0.00000 0.00210 0.00015 0.00225 1.21523 D198 0.10397 0.00000 -0.00043 0.00101 0.00058 0.10455 D199 -3.07280 0.00003 0.00188 0.00056 0.00244 -3.07036 D200 1.73831 0.00005 -0.00084 0.00171 0.00087 1.73918 D201 -0.36279 0.00000 -0.00037 0.00041 0.00004 -0.36276 D202 -2.44453 -0.00002 -0.00050 0.00030 -0.00021 -2.44474 D203 -0.33056 0.00009 -0.00140 0.00169 0.00030 -0.33026 D204 -2.43167 0.00003 -0.00092 0.00039 -0.00054 -2.43220 D205 1.76978 0.00002 -0.00106 0.00027 -0.00078 1.76900 D206 -2.43943 0.00003 -0.00184 0.00141 -0.00042 -2.43985 D207 1.74265 -0.00002 -0.00136 0.00011 -0.00126 1.74139 D208 -0.33908 -0.00004 -0.00150 -0.00001 -0.00150 -0.34059 D209 1.17103 -0.00008 0.00094 -0.00045 0.00049 1.17152 D210 -0.92286 0.00002 0.00068 -0.00019 0.00049 -0.92237 D211 -2.96415 0.00006 0.00124 -0.00036 0.00088 -2.96326 D212 0.54826 0.00007 0.00634 0.00106 0.00740 0.55566 D213 2.67697 0.00004 0.00575 0.00068 0.00644 2.68341 D214 -1.56467 0.00006 0.00592 0.00107 0.00699 -1.55768 D215 -0.71798 -0.00007 0.00020 -0.00161 -0.00141 -0.71939 D216 1.31887 -0.00010 -0.00052 -0.00208 -0.00260 1.31627 D217 -2.96020 -0.00008 -0.00054 -0.00161 -0.00215 -2.96235 D218 1.38006 0.00003 -0.00043 -0.00019 -0.00062 1.37944 D219 -2.86627 0.00000 -0.00116 -0.00066 -0.00181 -2.86808 D220 -0.86215 0.00003 -0.00118 -0.00019 -0.00136 -0.86351 D221 -2.80405 0.00010 -0.00030 0.00047 0.00017 -2.80389 D222 -0.76720 0.00007 -0.00103 0.00001 -0.00102 -0.76823 D223 1.23692 0.00009 -0.00105 0.00047 -0.00057 1.23634 D224 -2.83812 0.00006 0.00184 0.01037 0.01221 -2.82591 D225 -0.72308 0.00009 0.00168 0.00936 0.01104 -0.71205 D226 1.37137 0.00008 0.00184 0.01008 0.01192 1.38329 D227 -1.05266 0.00009 0.00129 0.00067 0.00196 -1.05070 D228 1.03777 -0.00001 0.00158 0.00017 0.00174 1.03951 D229 3.12668 -0.00001 0.00130 0.00010 0.00141 3.12808 D230 -3.08775 0.00011 0.00183 0.00097 0.00280 -3.08495 D231 -0.99732 0.00001 0.00211 0.00046 0.00258 -0.99474 D232 1.09159 0.00001 0.00184 0.00040 0.00224 1.09383 D233 1.15861 0.00008 0.00206 0.00052 0.00258 1.16120 D234 -3.03414 -0.00002 0.00235 0.00002 0.00236 -3.03178 D235 -0.94524 -0.00002 0.00207 -0.00005 0.00203 -0.94321 D236 1.07736 0.00004 -0.00115 0.00282 0.00167 1.07902 D237 -1.13665 0.00008 -0.00135 0.00299 0.00164 -1.13501 D238 3.09528 0.00006 -0.00105 0.00298 0.00193 3.09722 D239 3.10220 0.00002 0.00089 -0.00033 0.00056 3.10276 D240 -0.00381 -0.00002 -0.00145 0.00012 -0.00133 -0.00514 D241 -0.99063 0.00001 0.00121 0.00055 0.00176 -0.98887 D242 1.11845 0.00001 0.00124 0.00057 0.00181 1.12025 D243 -3.08157 0.00001 0.00117 0.00053 0.00170 -3.07987 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.057742 0.001800 NO RMS Displacement 0.010822 0.001200 NO Predicted change in Energy=-1.549442D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:57:39 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.182537 -0.114448 -0.614859 2 6 0 5.847000 -0.393110 1.326892 3 6 0 6.606288 0.774347 1.965818 4 6 0 6.850461 1.860105 0.898657 5 6 0 7.298388 1.202531 -0.384965 6 1 0 7.587720 0.380565 2.268303 7 1 0 5.913514 2.405930 0.732394 8 1 0 7.737237 1.823497 -1.158218 9 1 0 5.676594 -1.195175 2.051078 10 8 0 6.591817 -1.000394 0.266618 11 8 0 4.618179 0.106755 0.845539 12 8 0 5.985052 1.222616 3.138861 13 1 0 5.020075 1.284729 2.998721 14 8 0 7.768671 2.855786 1.327496 15 1 0 8.615312 2.417087 1.512598 16 6 0 7.656127 -0.718554 -1.910085 17 8 0 8.035837 -2.014528 -1.947606 18 8 0 7.692390 -0.059674 -2.923690 19 6 0 8.434050 -2.757261 -0.785334 20 1 0 9.135100 -3.509360 -1.152928 21 1 0 8.936125 -2.122123 -0.050482 22 1 0 7.574337 -3.243222 -0.320348 23 6 0 2.206041 -0.113407 1.099247 24 6 0 1.265043 -0.340980 -1.128750 25 6 0 2.011242 -1.694162 -1.089751 26 6 0 3.465837 -1.419845 -0.685501 27 6 0 3.529885 -0.816132 0.755978 28 1 0 1.548525 -0.891672 1.507343 29 1 0 2.007426 -2.098402 -2.111133 30 1 0 4.025572 -2.364601 -0.696804 31 1 0 3.680234 -1.618605 1.484117 32 1 0 1.561544 0.194863 -2.030803 33 8 0 1.595112 0.491900 -0.043199 34 8 0 -0.156492 -0.474210 -1.272026 35 8 0 1.461632 -2.623495 -0.171581 36 1 0 0.647345 -2.989273 -0.577672 37 8 0 3.982088 -0.522304 -1.648996 38 1 0 4.608273 0.065404 -1.191905 39 6 0 2.316378 0.978268 2.169562 40 8 0 1.475326 2.000864 2.044256 41 8 0 3.080809 0.878515 3.107140 42 6 0 -2.148241 0.347558 -0.268316 43 6 0 -3.785333 -1.209959 -0.979085 44 6 0 -3.089900 -2.157387 0.035826 45 6 0 -1.556881 -2.109281 -0.075436 46 6 0 -0.986289 -0.642031 -0.117699 47 1 0 -2.725435 0.360307 0.666028 48 1 0 -3.406010 -3.182767 -0.198071 49 1 0 -1.167218 -2.624902 0.805871 50 1 0 -0.437033 -0.411973 0.792880 51 1 0 -3.988909 -1.727920 -1.920574 52 8 0 -2.970230 -0.100988 -1.346200 53 8 0 -4.979615 -0.758127 -0.392953 54 8 0 -3.413814 -1.825944 1.373611 55 1 0 -4.381739 -1.917680 1.447520 56 8 0 -1.125728 -2.845285 -1.221525 57 1 0 -0.898515 -2.174357 -1.894464 58 6 0 -1.654081 1.768418 -0.496786 59 8 0 -2.310801 2.408125 -1.466551 60 8 0 -0.786157 2.274317 0.187938 61 6 0 -1.904038 3.775231 -1.699503 62 1 0 -2.538695 4.128049 -2.511329 63 1 0 -2.054907 4.373187 -0.798152 64 1 0 -0.850820 3.808996 -1.986225 65 6 0 -7.416888 -0.748838 -0.321019 66 6 0 -7.159707 1.589776 0.113507 67 6 0 -6.219224 1.836072 -1.097288 68 6 0 -6.187813 0.614060 -2.025472 69 6 0 -6.142493 -0.691776 -1.223855 70 1 0 -8.148204 -1.391546 -0.825395 71 1 0 -5.204177 2.037471 -0.727051 72 1 0 -7.128681 0.614814 -2.586705 73 1 0 -6.134724 -1.546195 -1.910376 74 1 0 -6.576200 1.306731 0.996690 75 8 0 -8.057862 0.501565 -0.197006 76 8 0 -7.903783 2.700133 0.435700 77 1 0 -8.067025 3.176409 -0.399704 78 8 0 -6.703491 2.968261 -1.813570 79 1 0 -6.299191 2.932548 -2.696400 80 8 0 -5.161540 0.738929 -2.996483 81 1 0 -4.303789 0.783076 -2.527490 82 6 0 -7.125516 -1.447474 1.022331 83 8 0 -7.650889 -0.794381 2.061485 84 8 0 -6.515237 -2.497126 1.110786 85 1 0 0.926518 1.921963 1.230802 86 6 0 -7.464714 -1.411285 3.350711 87 1 0 -7.867061 -2.426768 3.347305 88 1 0 -6.402404 -1.445702 3.607092 89 1 0 -8.007428 -0.779089 4.052438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1317344 0.0221749 0.0218296 Leave Link 202 at Thu Mar 27 13:57:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.1553139035 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 13:57:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 734 736 737 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:57:42 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:57:42 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000220 0.000686 0.000543 Rot= 1.000000 -0.000248 0.000012 -0.000020 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86126369588 Leave Link 401 at Thu Mar 27 13:57:47 2014, MaxMem= 1048576000 cpu: 43.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96959588207 DIIS: error= 3.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96959588207 IErMin= 1 ErrMin= 3.80D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 3.24D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.340 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=4.07D-03 OVMax= 3.44D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.16D-05 CP: 1.00D+00 E= -2856.97011074531 Delta-E= -0.000514863239 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97011074531 IErMin= 2 ErrMin= 4.53D-05 ErrMax= 4.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-06 BMatP= 3.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.106D+01 Coeff: -0.570D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=6.23D-04 DE=-5.15D-04 OVMax= 7.89D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96994387116 Delta-E= 0.000166874153 Rises=F Damp=F DIIS: error= 7.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96994387116 IErMin= 1 ErrMin= 7.63D-05 ErrMax= 7.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=6.23D-04 DE= 1.67D-04 OVMax= 1.71D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.96992591767 Delta-E= 0.000017953491 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96994387116 IErMin= 1 ErrMin= 7.63D-05 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 1.62D-05 IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 Coeff-Com: 0.631D+00 0.369D+00 Coeff-En: 0.696D+00 0.304D+00 Coeff: 0.667D+00 0.333D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.62D-06 MaxDP=8.53D-04 DE= 1.80D-05 OVMax= 1.32D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.15D-06 CP: 1.00D+00 8.96D-01 E= -2856.96995688568 Delta-E= -0.000030968011 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96995688568 IErMin= 3 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-01 0.953D-01 0.827D+00 Coeff: 0.780D-01 0.953D-01 0.827D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.82D-04 DE=-3.10D-05 OVMax= 1.91D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 9.07D-01 9.39D-01 E= -2856.96995689022 Delta-E= -0.000000004537 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96995689022 IErMin= 4 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.313D-01 0.535D+00 0.436D+00 Coeff: -0.186D-02 0.313D-01 0.535D+00 0.436D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.68D-07 MaxDP=8.72D-05 DE=-4.54D-09 OVMax= 8.63D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 9.09D-01 9.53D-01 4.75D-01 E= -2856.96995727603 Delta-E= -0.000000385813 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96995727603 IErMin= 5 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.163D-01 0.297D+00 0.258D+00 0.432D+00 Coeff: -0.304D-02 0.163D-01 0.297D+00 0.258D+00 0.432D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.34D-05 DE=-3.86D-07 OVMax= 3.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.55D-08 CP: 1.00D+00 9.09D-01 9.52D-01 4.74D-01 5.11D-01 E= -2856.96995728539 Delta-E= -0.000000009364 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96995728539 IErMin= 6 ErrMin= 5.71D-07 ErrMax= 5.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-10 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.662D-02 0.124D+00 0.110D+00 0.260D+00 0.501D+00 Coeff: -0.164D-02 0.662D-02 0.124D+00 0.110D+00 0.260D+00 0.501D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=4.26D-06 DE=-9.36D-09 OVMax= 8.83D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 9.09D-01 9.52D-01 4.73D-01 5.60D-01 CP: 7.06D-01 E= -2856.96995728563 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96995728563 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-11 BMatP= 9.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-03 0.174D-02 0.337D-01 0.306D-01 0.938D-01 0.285D+00 Coeff-Com: 0.556D+00 Coeff: -0.552D-03 0.174D-02 0.337D-01 0.306D-01 0.938D-01 0.285D+00 Coeff: 0.556D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.00D-06 DE=-2.38D-10 OVMax= 1.76D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.90D-09 CP: 1.00D+00 9.09D-01 9.52D-01 4.74D-01 5.66D-01 CP: 7.52D-01 7.47D-01 E= -2856.96995728650 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96995728650 IErMin= 8 ErrMin= 5.67D-08 ErrMax= 5.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-12 BMatP= 9.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-04-0.840D-04-0.797D-03-0.481D-03 0.893D-02 0.695D-01 Coeff-Com: 0.273D+00 0.650D+00 Coeff: -0.376D-04-0.840D-04-0.797D-03-0.481D-03 0.893D-02 0.695D-01 Coeff: 0.273D+00 0.650D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=3.98D-07 DE=-8.66D-10 OVMax= 7.35D-07 SCF Done: E(RB3LYP) = -2856.96995729 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0086 KE= 2.832475229747D+03 PE=-2.223967434961D+04 EE= 8.776073848675D+03 Leave Link 502 at Thu Mar 27 14:00:44 2014, MaxMem= 1048576000 cpu: 1406.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 14:00:44 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 14:00:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 14:01:39 2014, MaxMem= 1048576000 cpu: 436.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73561883D+00-1.56932366D+00-3.45403958D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059905 0.000115660 -0.000013242 2 6 -0.000278496 0.000155970 0.000213999 3 6 0.000048480 0.000082595 -0.000051534 4 6 0.000069230 0.000101357 0.000124089 5 6 -0.000045690 -0.000137125 -0.000031648 6 1 0.000002951 -0.000051110 -0.000022873 7 1 -0.000016713 0.000028330 -0.000014744 8 1 0.000004833 0.000010399 -0.000003078 9 1 0.000066761 -0.000005161 0.000037637 10 8 -0.000009630 -0.000114812 -0.000143426 11 8 0.000310077 -0.000143824 -0.000119607 12 8 -0.000030258 -0.000096292 -0.000001122 13 1 -0.000008597 0.000038573 -0.000023407 14 8 -0.000072110 -0.000070383 -0.000034292 15 1 0.000006650 0.000011387 -0.000001408 16 6 -0.000025186 0.000144666 -0.000019885 17 8 0.000089935 -0.000036975 -0.000088518 18 8 -0.000011881 -0.000038123 0.000033318 19 6 -0.000042257 -0.000071415 0.000103024 20 1 -0.000005915 -0.000003238 -0.000019922 21 1 0.000015190 0.000021594 -0.000007786 22 1 -0.000010087 0.000011760 0.000001804 23 6 0.000094765 0.000050050 0.000079359 24 6 0.000221792 0.000113881 0.000067679 25 6 0.000031087 0.000059566 0.000026299 26 6 0.000058866 0.000242120 -0.000016012 27 6 -0.000210536 -0.000180928 -0.000130095 28 1 -0.000031128 -0.000021998 0.000037289 29 1 0.000003643 -0.000002665 -0.000018424 30 1 0.000003237 -0.000075737 0.000068153 31 1 0.000055822 0.000002981 0.000025336 32 1 -0.000010368 0.000037949 0.000000619 33 8 -0.000014558 -0.000093531 -0.000073287 34 8 -0.000126761 -0.000180678 -0.000049347 35 8 -0.000043057 0.000007746 -0.000039089 36 1 -0.000011619 -0.000028908 0.000068176 37 8 -0.000077566 -0.000014197 0.000022381 38 1 -0.000022293 -0.000017769 0.000001064 39 6 0.000148169 0.000045309 0.000023977 40 8 -0.000126030 0.000045549 -0.000005367 41 8 -0.000111098 -0.000034074 -0.000052732 42 6 -0.000019761 0.000058273 0.000015130 43 6 -0.000007463 -0.000024315 0.000032945 44 6 0.000005958 0.000008328 0.000032114 45 6 0.000005639 0.000085487 0.000032025 46 6 -0.000071851 -0.000032119 0.000015969 47 1 0.000001199 0.000018316 -0.000009129 48 1 -0.000013444 -0.000013778 0.000013781 49 1 0.000072002 0.000001720 -0.000018181 50 1 -0.000018517 0.000013802 0.000009833 51 1 0.000002489 -0.000002795 -0.000003926 52 8 0.000027284 0.000058029 -0.000095846 53 8 -0.000026588 -0.000043624 -0.000013845 54 8 0.000003686 -0.000067029 -0.000011516 55 1 -0.000012742 0.000017129 -0.000017796 56 8 -0.000049929 0.000050142 -0.000069549 57 1 0.000036718 -0.000022123 0.000038777 58 6 0.000080364 -0.000019267 0.000100813 59 8 -0.000049757 0.000029719 -0.000068211 60 8 0.000006260 -0.000041225 0.000011714 61 6 -0.000017044 -0.000011736 0.000021732 62 1 0.000000601 0.000005349 -0.000012104 63 1 0.000004722 0.000003840 0.000004550 64 1 0.000015568 0.000005953 -0.000004928 65 6 -0.000083119 -0.000009962 -0.000022097 66 6 0.000066286 0.000217118 -0.000067157 67 6 -0.000004914 -0.000167917 0.000056606 68 6 0.000036089 0.000041075 -0.000089982 69 6 0.000053836 -0.000028236 0.000004186 70 1 -0.000014253 -0.000024918 -0.000001122 71 1 0.000038013 0.000010673 -0.000014724 72 1 -0.000007660 -0.000010060 0.000026634 73 1 0.000003280 -0.000014345 -0.000006731 74 1 -0.000017046 -0.000012479 0.000009341 75 8 0.000025198 -0.000051270 0.000005327 76 8 -0.000047225 0.000048291 -0.000145393 77 1 -0.000004412 -0.000030197 0.000163465 78 8 -0.000095629 0.000105656 0.000085221 79 1 0.000057624 -0.000096492 -0.000037639 80 8 -0.000055840 0.000036539 0.000079728 81 1 0.000017465 -0.000038890 0.000002340 82 6 0.000237075 -0.000023787 -0.000088644 83 8 -0.000075780 0.000057709 0.000105891 84 8 -0.000078644 0.000005983 -0.000000907 85 1 0.000037242 -0.000000499 -0.000000644 86 6 -0.000021733 0.000003303 -0.000036219 87 1 0.000005887 -0.000009331 0.000006821 88 1 0.000011583 0.000000729 0.000000502 89 1 -0.000008276 0.000004731 0.000007485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310077 RMS 0.000069955 Leave Link 716 at Thu Mar 27 14:01:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190479 RMS 0.000038496 Search for a local minimum. Step number 52 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38496D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 DE= -1.52D-05 DEPred=-1.55D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 1.3698D+00 1.9773D-01 Trust test= 9.82D-01 RLast= 6.59D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 0 1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 ITU= -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 1 ITU= 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00213 0.00272 0.00317 0.00342 0.00457 Eigenvalues --- 0.00480 0.00547 0.00591 0.00668 0.00712 Eigenvalues --- 0.00792 0.00841 0.00910 0.01033 0.01111 Eigenvalues --- 0.01184 0.01238 0.01274 0.01313 0.01401 Eigenvalues --- 0.01433 0.01476 0.01496 0.01546 0.01558 Eigenvalues --- 0.01560 0.01630 0.01715 0.01887 0.02005 Eigenvalues --- 0.02151 0.02189 0.02215 0.02227 0.02350 Eigenvalues --- 0.02536 0.02692 0.03033 0.03070 0.03167 Eigenvalues --- 0.03433 0.03633 0.03674 0.03818 0.03873 Eigenvalues --- 0.03953 0.04115 0.04276 0.04402 0.04494 Eigenvalues --- 0.04519 0.04582 0.04716 0.04782 0.04845 Eigenvalues --- 0.04917 0.04996 0.05084 0.05184 0.05223 Eigenvalues --- 0.05262 0.05308 0.05411 0.05437 0.05482 Eigenvalues --- 0.05511 0.05604 0.05647 0.05765 0.05890 Eigenvalues --- 0.05995 0.06148 0.06231 0.06424 0.06533 Eigenvalues --- 0.06602 0.06661 0.06769 0.06873 0.06942 Eigenvalues --- 0.07098 0.07162 0.07373 0.07510 0.07525 Eigenvalues --- 0.07590 0.07692 0.07742 0.07971 0.08206 Eigenvalues --- 0.08298 0.08806 0.09101 0.09310 0.09700 Eigenvalues --- 0.09911 0.10097 0.10222 0.10232 0.10270 Eigenvalues --- 0.10502 0.10696 0.10699 0.10716 0.11569 Eigenvalues --- 0.11901 0.12208 0.12993 0.13103 0.13332 Eigenvalues --- 0.14837 0.15712 0.15813 0.15885 0.15969 Eigenvalues --- 0.15978 0.15994 0.16000 0.16002 0.16011 Eigenvalues --- 0.16014 0.16018 0.16052 0.16073 0.16101 Eigenvalues --- 0.16148 0.16167 0.16321 0.16357 0.16570 Eigenvalues --- 0.17058 0.17277 0.17400 0.17971 0.18048 Eigenvalues --- 0.18476 0.18669 0.18735 0.19152 0.19201 Eigenvalues --- 0.19594 0.19965 0.20411 0.20737 0.21133 Eigenvalues --- 0.21799 0.22161 0.22472 0.22947 0.23634 Eigenvalues --- 0.23704 0.24042 0.24657 0.24946 0.24993 Eigenvalues --- 0.25014 0.25079 0.25107 0.25185 0.25430 Eigenvalues --- 0.25645 0.25871 0.26538 0.26688 0.26876 Eigenvalues --- 0.27009 0.27169 0.27455 0.27661 0.27837 Eigenvalues --- 0.27945 0.28094 0.28609 0.28870 0.29459 Eigenvalues --- 0.30072 0.30316 0.30375 0.30429 0.30497 Eigenvalues --- 0.30515 0.30598 0.30686 0.30731 0.30745 Eigenvalues --- 0.30801 0.30898 0.30941 0.31017 0.31043 Eigenvalues --- 0.31053 0.31073 0.31110 0.31289 0.31529 Eigenvalues --- 0.31648 0.31775 0.31781 0.31805 0.31850 Eigenvalues --- 0.31901 0.31943 0.31955 0.31964 0.32352 Eigenvalues --- 0.32381 0.32537 0.33319 0.33526 0.34224 Eigenvalues --- 0.35232 0.37591 0.38065 0.38734 0.39242 Eigenvalues --- 0.39726 0.40401 0.40434 0.40696 0.40870 Eigenvalues --- 0.41025 0.41548 0.41613 0.41851 0.42019 Eigenvalues --- 0.42131 0.43061 0.43173 0.43541 0.43706 Eigenvalues --- 0.43862 0.44044 0.44293 0.44625 0.45615 Eigenvalues --- 0.46060 0.46899 0.48367 0.50252 0.52104 Eigenvalues --- 0.52472 0.52544 0.53296 0.53391 0.53576 Eigenvalues --- 0.53639 0.53882 0.54013 0.54081 0.54225 Eigenvalues --- 0.54277 0.54903 0.55281 0.55562 0.60587 Eigenvalues --- 0.64395 0.69459 0.88259 0.89154 0.90360 Eigenvalues --- 0.90636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.64054638D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.99D-05 SmlDif= 1.00D-05 RMS Error= 0.1083384479D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.11155 -0.15134 -0.01574 0.03578 0.01976 Iteration 1 RMS(Cart)= 0.00712154 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 4.01D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53583 -0.00007 0.00000 -0.00010 -0.00010 2.53573 R2 2.61224 0.00008 0.00001 0.00022 0.00024 2.61247 R3 2.84518 -0.00002 0.00003 0.00000 0.00004 2.84522 R4 2.89548 -0.00004 0.00003 -0.00004 -0.00002 2.89546 R5 2.06732 0.00002 -0.00001 0.00009 0.00008 2.06740 R6 2.70418 0.00015 0.00012 0.00021 0.00034 2.70451 R7 2.66684 -0.00019 -0.00007 -0.00025 -0.00033 2.66651 R8 2.91369 -0.00003 -0.00002 -0.00016 -0.00017 2.91351 R9 2.07850 0.00001 -0.00001 0.00000 -0.00001 2.07849 R10 2.64758 -0.00002 0.00001 -0.00015 -0.00014 2.64744 R11 2.85388 0.00005 0.00004 0.00012 0.00016 2.85404 R12 2.07305 0.00003 0.00001 0.00010 0.00011 2.07317 R13 2.68474 -0.00009 -0.00004 -0.00021 -0.00025 2.68449 R14 2.04938 0.00001 0.00001 0.00002 0.00003 2.04941 R15 2.70180 0.00006 0.00006 -0.00005 0.00002 2.70181 R16 1.84641 0.00001 -0.00004 0.00006 0.00002 1.84643 R17 1.83558 0.00000 0.00000 -0.00001 -0.00001 1.83558 R18 2.55297 0.00009 0.00002 0.00011 0.00013 2.55311 R19 2.28558 -0.00005 0.00000 -0.00003 -0.00004 2.28554 R20 2.71299 0.00007 0.00006 0.00010 0.00016 2.71316 R21 2.06340 0.00000 0.00000 0.00002 0.00002 2.06341 R22 2.06619 0.00002 0.00000 0.00005 0.00005 2.06624 R23 2.06273 0.00000 0.00000 0.00000 -0.00001 2.06272 R24 2.90565 0.00004 0.00003 0.00021 0.00024 2.90588 R25 2.07403 0.00005 0.00000 0.00010 0.00010 2.07413 R26 2.70225 -0.00001 0.00008 0.00010 0.00018 2.70244 R27 2.89659 0.00001 0.00001 0.00006 0.00007 2.89666 R28 2.92110 -0.00006 -0.00001 -0.00024 -0.00025 2.92086 R29 2.06036 0.00002 0.00002 0.00002 0.00005 2.06040 R30 2.65979 -0.00011 -0.00004 -0.00009 -0.00013 2.65966 R31 2.71164 0.00012 0.00005 0.00014 0.00019 2.71182 R32 2.89968 -0.00006 -0.00001 -0.00013 -0.00014 2.89954 R33 2.07582 0.00002 0.00002 0.00004 0.00005 2.07587 R34 2.67833 0.00005 -0.00002 0.00003 0.00001 2.67834 R35 2.95574 -0.00013 -0.00010 -0.00032 -0.00042 2.95532 R36 2.07525 0.00007 0.00002 0.00016 0.00019 2.07544 R37 2.67276 -0.00007 -0.00010 -0.00007 -0.00017 2.67259 R38 2.06729 0.00002 0.00001 0.00009 0.00010 2.06739 R39 2.70515 0.00001 0.00004 0.00002 0.00006 2.70521 R40 1.85325 -0.00001 0.00002 -0.00006 -0.00004 1.85321 R41 1.83842 -0.00002 -0.00003 -0.00004 -0.00007 1.83835 R42 2.51324 0.00009 0.00007 0.00012 0.00018 2.51343 R43 2.29379 -0.00011 -0.00003 -0.00013 -0.00016 2.29363 R44 1.86032 -0.00002 -0.00002 -0.00004 -0.00006 1.86027 R45 2.89819 -0.00003 0.00002 -0.00002 0.00000 2.89819 R46 2.07553 -0.00001 0.00000 -0.00004 -0.00004 2.07549 R47 2.69820 0.00003 -0.00001 0.00004 0.00003 2.69824 R48 2.87539 -0.00002 0.00000 -0.00005 -0.00006 2.87533 R49 2.93443 0.00001 0.00004 0.00000 0.00005 2.93448 R50 2.06675 0.00000 0.00000 0.00003 0.00002 2.06677 R51 2.69177 0.00008 0.00001 0.00017 0.00017 2.69194 R52 2.65506 -0.00002 -0.00001 0.00004 0.00003 2.65509 R53 2.90603 0.00001 -0.00005 0.00000 -0.00005 2.90598 R54 2.07529 0.00001 0.00002 0.00002 0.00004 2.07533 R55 2.67544 -0.00004 0.00002 -0.00005 -0.00004 2.67541 R56 2.97605 -0.00009 -0.00005 -0.00034 -0.00040 2.97566 R57 2.06526 0.00001 0.00002 0.00004 0.00006 2.06532 R58 2.69981 0.00001 0.00001 0.00000 0.00000 2.69981 R59 2.05604 0.00000 0.00001 0.00002 0.00003 2.05607 R60 2.70375 -0.00005 0.00002 -0.00005 -0.00002 2.70373 R61 1.84261 0.00001 0.00000 -0.00004 -0.00004 1.84257 R62 1.84635 -0.00003 0.00000 -0.00005 -0.00005 1.84630 R63 2.52188 0.00008 -0.00001 0.00004 0.00003 2.52191 R64 2.29745 -0.00001 0.00001 0.00001 0.00002 2.29748 R65 2.73110 0.00000 0.00001 0.00002 0.00003 2.73113 R66 2.05827 0.00001 0.00001 0.00002 0.00003 2.05830 R67 2.06383 0.00000 0.00000 0.00001 0.00001 2.06384 R68 2.06371 0.00002 0.00000 0.00005 0.00005 2.06376 R69 2.95333 0.00000 0.00002 0.00000 0.00002 2.95335 R70 2.07207 0.00003 0.00000 0.00006 0.00007 2.07213 R71 2.66561 0.00004 0.00002 0.00010 0.00012 2.66573 R72 2.91384 -0.00001 0.00000 -0.00010 -0.00010 2.91375 R73 2.93437 -0.00007 -0.00007 0.00007 0.00000 2.93437 R74 2.07061 0.00000 -0.00002 0.00000 -0.00002 2.07059 R75 2.73018 0.00008 0.00000 0.00003 0.00003 2.73021 R76 2.59818 0.00005 -0.00002 0.00008 0.00006 2.59824 R77 2.90049 -0.00001 -0.00007 -0.00005 -0.00012 2.90036 R78 2.07694 0.00003 0.00003 0.00006 0.00010 2.07704 R79 2.69207 0.00000 0.00001 0.00000 0.00001 2.69208 R80 2.89680 -0.00002 0.00002 0.00002 0.00005 2.89685 R81 2.07028 -0.00001 0.00000 0.00001 0.00001 2.07029 R82 2.68027 -0.00008 -0.00007 -0.00017 -0.00024 2.68004 R83 2.07130 0.00002 0.00002 0.00004 0.00006 2.07136 R84 1.84322 -0.00015 -0.00002 -0.00024 -0.00026 1.84296 R85 1.83617 0.00006 0.00000 0.00013 0.00012 1.83629 R86 1.84927 0.00001 0.00000 0.00002 0.00002 1.84929 R87 2.52290 0.00013 0.00002 0.00023 0.00024 2.52314 R88 2.30053 -0.00004 0.00000 -0.00008 -0.00007 2.30046 R89 2.72366 -0.00002 0.00000 -0.00005 -0.00005 2.72361 R90 2.06413 0.00001 0.00000 0.00002 0.00002 2.06415 R91 2.06614 0.00001 0.00001 0.00004 0.00004 2.06618 R92 2.05853 0.00001 0.00001 0.00003 0.00004 2.05857 A1 2.16114 0.00002 0.00001 0.00006 0.00007 2.16121 A2 2.11065 -0.00001 -0.00003 -0.00005 -0.00008 2.11057 A3 2.01068 -0.00001 0.00003 -0.00001 0.00002 2.01070 A4 1.93883 -0.00005 -0.00010 -0.00029 -0.00039 1.93843 A5 1.95454 0.00000 -0.00003 -0.00009 -0.00013 1.95441 A6 1.87952 0.00000 0.00001 0.00007 0.00008 1.87961 A7 1.83425 0.00003 0.00004 0.00018 0.00022 1.83447 A8 1.92820 0.00005 -0.00004 0.00065 0.00061 1.92881 A9 1.92923 -0.00003 0.00013 -0.00052 -0.00039 1.92884 A10 1.90330 0.00006 0.00004 0.00000 0.00004 1.90335 A11 1.85883 -0.00004 0.00001 -0.00020 -0.00019 1.85864 A12 1.95324 -0.00007 -0.00009 -0.00053 -0.00062 1.95262 A13 1.87669 0.00001 0.00000 0.00030 0.00030 1.87699 A14 2.00910 0.00000 0.00006 0.00048 0.00053 2.00964 A15 1.85453 0.00003 -0.00002 -0.00006 -0.00009 1.85445 A16 1.90565 -0.00004 -0.00008 -0.00051 -0.00059 1.90507 A17 1.89654 0.00001 0.00006 0.00029 0.00035 1.89689 A18 1.96812 0.00003 0.00006 0.00024 0.00030 1.96842 A19 1.91893 0.00000 0.00000 -0.00016 -0.00016 1.91878 A20 1.94983 0.00002 0.00001 0.00013 0.00015 1.94998 A21 1.82249 -0.00002 -0.00004 0.00003 -0.00002 1.82248 A22 2.14998 0.00005 0.00006 0.00014 0.00020 2.15018 A23 2.06546 -0.00002 -0.00001 0.00005 0.00004 2.06550 A24 2.06774 -0.00003 -0.00005 -0.00019 -0.00024 2.06750 A25 2.00745 -0.00006 -0.00005 -0.00015 -0.00020 2.00725 A26 2.04376 0.00012 -0.00002 0.00030 0.00027 2.04403 A27 1.91577 -0.00002 -0.00016 -0.00023 -0.00040 1.91537 A28 1.88003 0.00002 0.00003 0.00017 0.00021 1.88023 A29 2.09117 -0.00006 0.00001 0.00002 0.00004 2.09121 A30 2.10808 0.00004 -0.00002 0.00009 0.00007 2.10815 A31 2.08390 0.00002 0.00000 -0.00011 -0.00011 2.08379 A32 2.15527 -0.00006 0.00001 -0.00011 -0.00010 2.15517 A33 1.83577 -0.00002 -0.00002 -0.00013 -0.00016 1.83562 A34 1.95083 -0.00003 -0.00001 -0.00015 -0.00016 1.95067 A35 1.93556 0.00000 0.00002 -0.00004 -0.00002 1.93554 A36 1.90875 0.00002 -0.00001 0.00009 0.00008 1.90883 A37 1.92030 0.00002 0.00001 0.00011 0.00012 1.92043 A38 1.91132 0.00002 0.00001 0.00012 0.00013 1.91145 A39 1.84911 -0.00002 -0.00007 -0.00014 -0.00021 1.84890 A40 1.96377 -0.00005 -0.00001 -0.00012 -0.00013 1.96364 A41 2.00359 0.00017 0.00003 0.00106 0.00110 2.00469 A42 1.91908 0.00002 0.00006 -0.00017 -0.00010 1.91897 A43 1.86347 -0.00005 -0.00002 -0.00053 -0.00055 1.86292 A44 1.86204 -0.00007 0.00001 -0.00017 -0.00016 1.86188 A45 1.89634 0.00006 0.00008 0.00017 0.00025 1.89660 A46 1.96639 0.00000 0.00005 -0.00018 -0.00013 1.96625 A47 1.98173 -0.00006 -0.00007 -0.00008 -0.00015 1.98158 A48 1.85825 -0.00002 -0.00008 0.00002 -0.00005 1.85819 A49 1.80537 0.00000 0.00000 -0.00007 -0.00007 1.80530 A50 1.94364 0.00003 0.00002 0.00014 0.00016 1.94381 A51 1.88364 -0.00002 0.00007 -0.00047 -0.00040 1.88324 A52 1.87236 0.00001 0.00004 0.00011 0.00014 1.87250 A53 1.98576 -0.00001 0.00009 0.00006 0.00016 1.98591 A54 1.89025 0.00000 0.00000 0.00002 0.00002 1.89026 A55 1.89036 0.00001 -0.00018 0.00008 -0.00010 1.89027 A56 1.93876 0.00001 -0.00002 0.00018 0.00016 1.93892 A57 1.92902 0.00003 0.00004 -0.00034 -0.00030 1.92872 A58 1.90357 0.00001 -0.00008 -0.00009 -0.00018 1.90339 A59 1.85458 -0.00007 -0.00003 -0.00013 -0.00016 1.85442 A60 1.89723 -0.00005 -0.00007 -0.00013 -0.00020 1.89703 A61 1.94758 0.00003 0.00005 0.00037 0.00041 1.94799 A62 1.93145 0.00005 0.00010 0.00033 0.00042 1.93187 A63 1.92450 0.00001 -0.00002 0.00001 -0.00001 1.92449 A64 1.91564 -0.00003 0.00013 -0.00005 0.00008 1.91572 A65 1.90413 -0.00002 0.00004 -0.00039 -0.00035 1.90378 A66 1.92505 0.00000 0.00006 -0.00012 -0.00005 1.92500 A67 1.88072 0.00001 -0.00009 0.00015 0.00006 1.88078 A68 1.91336 0.00003 -0.00013 0.00040 0.00027 1.91364 A69 2.05543 0.00004 0.00003 0.00002 0.00005 2.05549 A70 2.09974 0.00000 0.00007 0.00010 0.00017 2.09991 A71 1.87370 0.00014 0.00012 0.00042 0.00054 1.87424 A72 1.87364 -0.00003 -0.00006 0.00008 0.00002 1.87365 A73 2.02228 -0.00005 -0.00003 -0.00015 -0.00018 2.02210 A74 2.12488 0.00001 -0.00002 0.00017 0.00015 2.12502 A75 2.13439 0.00004 0.00004 -0.00002 0.00002 2.13441 A76 1.94849 -0.00003 0.00003 -0.00009 -0.00006 1.94843 A77 1.89874 0.00003 -0.00003 0.00002 0.00000 1.89874 A78 1.88347 -0.00004 0.00001 0.00006 0.00007 1.88353 A79 1.95112 -0.00006 -0.00009 -0.00030 -0.00039 1.95073 A80 1.92124 0.00001 -0.00001 0.00005 0.00003 1.92127 A81 1.86248 -0.00001 0.00006 -0.00008 -0.00002 1.86246 A82 1.94654 0.00008 0.00006 0.00025 0.00031 1.94685 A83 1.93590 -0.00002 0.00003 -0.00022 -0.00019 1.93571 A84 1.96837 0.00003 -0.00001 0.00044 0.00043 1.96880 A85 1.87993 0.00000 -0.00008 -0.00026 -0.00034 1.87959 A86 1.82695 -0.00001 0.00003 -0.00005 -0.00002 1.82693 A87 1.93179 0.00002 0.00005 0.00004 0.00009 1.93188 A88 1.92150 -0.00001 -0.00002 0.00007 0.00005 1.92155 A89 1.96068 -0.00004 -0.00009 0.00010 0.00002 1.96069 A90 1.87713 0.00000 0.00003 -0.00014 -0.00011 1.87702 A91 1.95226 0.00002 0.00001 0.00007 0.00007 1.95233 A92 1.87627 0.00003 0.00002 0.00007 0.00008 1.87636 A93 1.86410 0.00001 0.00003 0.00031 0.00034 1.86445 A94 1.93262 -0.00003 0.00000 -0.00042 -0.00042 1.93220 A95 1.97390 0.00000 -0.00007 0.00033 0.00026 1.97415 A96 1.85702 0.00002 0.00011 0.00044 0.00055 1.85757 A97 1.92066 0.00001 -0.00010 -0.00018 -0.00028 1.92038 A98 1.90924 -0.00001 0.00001 0.00006 0.00007 1.90931 A99 1.92740 -0.00003 0.00002 -0.00041 -0.00039 1.92701 A100 1.87156 0.00000 0.00003 -0.00023 -0.00020 1.87136 A101 1.85911 0.00000 0.00003 -0.00008 -0.00006 1.85906 A102 1.91865 -0.00007 0.00000 -0.00062 -0.00063 1.91803 A103 1.93633 0.00004 0.00000 0.00019 0.00019 1.93653 A104 1.90635 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-0.00001 -0.00012 -0.00083 -0.00095 -0.92332 D211 -2.96326 0.00003 -0.00007 -0.00010 -0.00018 -2.96344 D212 0.55566 -0.00002 0.00017 0.00190 0.00207 0.55773 D213 2.68341 0.00002 0.00011 0.00215 0.00226 2.68567 D214 -1.55768 0.00000 0.00014 0.00148 0.00162 -1.55605 D215 -0.71939 -0.00003 -0.00032 -0.00159 -0.00191 -0.72130 D216 1.31627 -0.00002 -0.00038 -0.00188 -0.00226 1.31401 D217 -2.96235 -0.00001 -0.00032 -0.00187 -0.00218 -2.96453 D218 1.37944 0.00001 -0.00013 -0.00133 -0.00146 1.37798 D219 -2.86808 0.00001 -0.00018 -0.00162 -0.00180 -2.86989 D220 -0.86351 0.00003 -0.00012 -0.00161 -0.00173 -0.86524 D221 -2.80389 -0.00001 -0.00004 -0.00188 -0.00192 -2.80580 D222 -0.76823 -0.00001 -0.00009 -0.00217 -0.00226 -0.77049 D223 1.23634 0.00001 -0.00003 -0.00216 -0.00219 1.23416 D224 -2.82591 0.00000 0.00167 0.00274 0.00441 -2.82151 D225 -0.71205 0.00003 0.00153 0.00290 0.00443 -0.70762 D226 1.38329 0.00000 0.00160 0.00245 0.00405 1.38734 D227 -1.05070 0.00001 0.00009 -0.00022 -0.00013 -1.05083 D228 1.03951 -0.00001 0.00001 -0.00036 -0.00034 1.03917 D229 3.12808 0.00001 0.00001 -0.00025 -0.00024 3.12784 D230 -3.08495 0.00001 0.00013 -0.00007 0.00006 -3.08489 D231 -0.99474 -0.00001 0.00005 -0.00020 -0.00015 -0.99489 D232 1.09383 0.00001 0.00004 -0.00009 -0.00005 1.09378 D233 1.16120 0.00000 0.00004 -0.00007 -0.00002 1.16117 D234 -3.03178 -0.00002 -0.00004 -0.00020 -0.00023 -3.03201 D235 -0.94321 0.00000 -0.00004 -0.00009 -0.00013 -0.94334 D236 1.07902 0.00003 0.00035 0.00019 0.00054 1.07956 D237 -1.13501 0.00001 0.00038 -0.00004 0.00034 -1.13468 D238 3.09722 0.00002 0.00036 0.00014 0.00050 3.09772 D239 3.10276 -0.00003 0.00001 -0.00097 -0.00097 3.10179 D240 -0.00514 0.00003 0.00001 0.00035 0.00036 -0.00478 D241 -0.98887 0.00001 0.00012 0.00080 0.00092 -0.98795 D242 1.12025 0.00001 0.00013 0.00076 0.00089 1.12114 D243 -3.07987 0.00000 0.00012 0.00074 0.00086 -3.07901 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.040132 0.001800 NO RMS Displacement 0.007121 0.001200 NO Predicted change in Energy=-2.917034D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:01:40 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.183214 -0.106846 -0.615148 2 6 0 5.847234 -0.398552 1.324505 3 6 0 6.605050 0.766241 1.969985 4 6 0 6.846894 1.858744 0.909333 5 6 0 7.296740 1.208935 -0.377670 6 1 0 7.587119 0.371946 2.269708 7 1 0 5.908718 2.403303 0.745472 8 1 0 7.735169 1.835058 -1.147019 9 1 0 5.678084 -1.204720 2.044482 10 8 0 6.593036 -0.998881 0.260730 11 8 0 4.618197 0.102437 0.845387 12 8 0 5.983405 1.205623 3.146082 13 1 0 5.018995 1.272911 3.004354 14 8 0 7.762490 2.854193 1.343831 15 1 0 8.609778 2.416482 1.528283 16 6 0 7.659322 -0.702768 -1.913262 17 8 0 8.042688 -1.997527 -1.957454 18 8 0 7.694667 -0.038437 -2.923312 19 6 0 8.438824 -2.746298 -0.798243 20 1 0 9.141300 -3.495792 -1.168453 21 1 0 8.938764 -2.114631 -0.058918 22 1 0 7.578402 -3.235396 -0.337889 23 6 0 2.205761 -0.115954 1.098794 24 6 0 1.264247 -0.344764 -1.128929 25 6 0 2.010100 -1.697961 -1.088982 26 6 0 3.464808 -1.422970 -0.685881 27 6 0 3.529234 -0.819643 0.755504 28 1 0 1.548055 -0.893841 1.507446 29 1 0 2.005753 -2.103342 -2.109941 30 1 0 4.024792 -2.367690 -0.697362 31 1 0 3.679170 -1.622171 1.483744 32 1 0 1.560561 0.190524 -2.031401 33 8 0 1.594744 0.488720 -0.044062 34 8 0 -0.157417 -0.478021 -1.271898 35 8 0 1.461226 -2.626229 -0.169285 36 1 0 0.646396 -2.992557 -0.573736 37 8 0 3.979652 -0.525240 -1.649824 38 1 0 4.605507 0.063161 -1.193255 39 6 0 2.315284 0.976330 2.168626 40 8 0 1.474114 1.998788 2.041971 41 8 0 3.078741 0.877155 3.106952 42 6 0 -2.148810 0.345931 -0.269331 43 6 0 -3.786147 -1.212235 -0.978430 44 6 0 -3.090835 -2.159555 0.036701 45 6 0 -1.557811 -2.111079 -0.073984 46 6 0 -0.987353 -0.644034 -0.117370 47 1 0 -2.725989 0.360229 0.664975 48 1 0 -3.406713 -3.184976 -0.197425 49 1 0 -1.167774 -2.626238 0.807468 50 1 0 -0.438232 -0.412999 0.793061 51 1 0 -3.990288 -1.730733 -1.919515 52 8 0 -2.971028 -0.103534 -1.346679 53 8 0 -4.980018 -0.759937 -0.391783 54 8 0 -3.415773 -1.828749 1.374375 55 1 0 -4.383868 -1.919489 1.446986 56 8 0 -1.126396 -2.847488 -1.219718 57 1 0 -0.897750 -2.176834 -1.892410 58 6 0 -1.653378 1.766070 -0.499328 59 8 0 -2.308918 2.405213 -1.470286 60 8 0 -0.785316 2.271898 0.185293 61 6 0 -1.900686 3.771654 -1.704659 62 1 0 -2.534605 4.124146 -2.517225 63 1 0 -2.051329 4.370823 -0.804067 64 1 0 -0.847280 3.803987 -1.990953 65 6 0 -7.417057 -0.746907 -0.317933 66 6 0 -7.159223 1.593017 0.110727 67 6 0 -6.217216 1.834877 -1.099778 68 6 0 -6.187785 0.611247 -2.025788 69 6 0 -6.143362 -0.693307 -1.221989 70 1 0 -8.149048 -1.391066 -0.819546 71 1 0 -5.201896 2.034896 -0.729392 72 1 0 -7.129206 0.611898 -2.586102 73 1 0 -6.137253 -1.548958 -1.907037 74 1 0 -6.576985 1.312243 0.995457 75 8 0 -8.057491 0.504177 -0.197323 76 8 0 -7.903133 2.704494 0.429551 77 1 0 -8.067293 3.178015 -0.407075 78 8 0 -6.698376 2.966578 -1.818935 79 1 0 -6.296057 2.925126 -2.702491 80 8 0 -5.162319 0.733544 -2.997795 81 1 0 -4.304066 0.777240 -2.529658 82 6 0 -7.124635 -1.441016 1.027475 83 8 0 -7.650089 -0.784759 2.064760 84 8 0 -6.514799 -2.490616 1.119025 85 1 0 0.926578 1.919635 1.227720 86 6 0 -7.464070 -1.397937 3.355757 87 1 0 -7.865666 -2.413736 3.355042 88 1 0 -6.401823 -1.430887 3.612688 89 1 0 -8.007529 -0.764143 4.055497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1317252 0.0221717 0.0218351 Leave Link 202 at Thu Mar 27 14:01:40 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.1817889018 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 14:01:40 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 734 736 737 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:01:42 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:01:42 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.000018 0.000302 0.000206 Rot= 1.000000 -0.000166 0.000026 -0.000032 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86121772601 Leave Link 401 at Thu Mar 27 14:01:48 2014, MaxMem= 1048576000 cpu: 43.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96995420685 DIIS: error= 2.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96995420685 IErMin= 1 ErrMin= 2.58D-04 ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.340 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=1.30D-03 OVMax= 1.46D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.90D-05 CP: 1.00D+00 E= -2856.97011244935 Delta-E= -0.000158242499 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97011244935 IErMin= 2 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-01 0.106D+01 Coeff: -0.562D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=3.36D-04 DE=-1.58D-04 OVMax= 6.49D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96995216729 Delta-E= 0.000160282059 Rises=F Damp=F DIIS: error= 7.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96995216729 IErMin= 1 ErrMin= 7.67D-05 ErrMax= 7.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-06 BMatP= 9.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=3.36D-04 DE= 1.60D-04 OVMax= 1.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -2856.96995086837 Delta-E= 0.000001298920 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96995216729 IErMin= 1 ErrMin= 7.67D-05 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 9.74D-06 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 Coeff-Com: 0.544D+00 0.456D+00 Coeff-En: 0.546D+00 0.454D+00 Coeff: 0.545D+00 0.455D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=9.94D-04 DE= 1.30D-06 OVMax= 1.50D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 9.54D-01 E= -2856.96995839720 Delta-E= -0.000007528830 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96995839720 IErMin= 3 ErrMin= 6.90D-05 ErrMax= 6.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 9.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-01 0.318D+00 0.656D+00 Coeff: 0.257D-01 0.318D+00 0.656D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=4.12D-04 DE=-7.53D-06 OVMax= 5.65D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.53D-07 CP: 1.00D+00 9.78D-01 6.75D-01 E= -2856.96996036277 Delta-E= -0.000001965571 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96996036277 IErMin= 4 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.189D+00 0.427D+00 0.390D+00 Coeff: -0.536D-02 0.189D+00 0.427D+00 0.390D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=6.58D-05 DE=-1.97D-06 OVMax= 7.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 9.78D-01 6.92D-01 4.17D-01 E= -2856.96996057258 Delta-E= -0.000000209806 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96996057258 IErMin= 5 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 2.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.988D-01 0.225D+00 0.216D+00 0.463D+00 Coeff: -0.343D-02 0.988D-01 0.225D+00 0.216D+00 0.463D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.57D-08 MaxDP=1.08D-05 DE=-2.10D-07 OVMax= 2.34D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.22D-08 CP: 1.00D+00 9.78D-01 6.92D-01 4.29D-01 6.49D-01 E= -2856.96996057516 Delta-E= -0.000000002578 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96996057516 IErMin= 6 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.267D-01 0.611D-01 0.620D-01 0.264D+00 0.588D+00 Coeff: -0.110D-02 0.267D-01 0.611D-01 0.620D-01 0.264D+00 0.588D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=3.98D-06 DE=-2.58D-09 OVMax= 8.64D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 9.78D-01 6.92D-01 4.28D-01 7.07D-01 CP: 7.69D-01 E= -2856.96996057554 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96996057554 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.222D-02 0.522D-02 0.677D-02 0.911D-01 0.348D+00 Coeff-Com: 0.547D+00 Coeff: -0.178D-03 0.222D-02 0.522D-02 0.677D-02 0.911D-01 0.348D+00 Coeff: 0.547D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.85D-09 MaxDP=1.43D-06 DE=-3.82D-10 OVMax= 2.22D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.24D-09 CP: 1.00D+00 9.78D-01 6.92D-01 4.29D-01 7.19D-01 CP: 8.13D-01 6.32D-01 E= -2856.96996057545 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96996057554 IErMin= 8 ErrMin= 2.82D-08 ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 5.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.161D-02-0.363D-02-0.289D-02 0.185D-01 0.114D+00 Coeff-Com: 0.270D+00 0.606D+00 Coeff: 0.208D-04-0.161D-02-0.363D-02-0.289D-02 0.185D-01 0.114D+00 Coeff: 0.270D+00 0.606D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.37D-09 MaxDP=2.06D-07 DE= 8.37D-11 OVMax= 2.96D-07 SCF Done: E(RB3LYP) = -2856.96996058 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0086 KE= 2.832475971687D+03 PE=-2.223972580977D+04 EE= 8.776098088605D+03 Leave Link 502 at Thu Mar 27 14:04:43 2014, MaxMem= 1048576000 cpu: 1395.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 14:04:44 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 14:04:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 14:05:38 2014, MaxMem= 1048576000 cpu: 437.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73712555D+00-1.57431566D+00-3.50483248D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028229 0.000018519 0.000018128 2 6 -0.000121776 0.000164871 0.000086984 3 6 0.000035880 0.000021391 -0.000005140 4 6 0.000048452 0.000040418 0.000060513 5 6 -0.000023823 -0.000028228 -0.000035135 6 1 0.000006965 -0.000012632 -0.000012936 7 1 0.000003120 -0.000001385 0.000002440 8 1 0.000008380 -0.000007763 -0.000001978 9 1 0.000037967 0.000004300 -0.000012708 10 8 -0.000015856 -0.000057999 -0.000112143 11 8 0.000168506 -0.000117156 -0.000088366 12 8 -0.000017446 -0.000038801 0.000002546 13 1 -0.000032304 0.000042592 0.000020969 14 8 -0.000039070 -0.000036200 -0.000009492 15 1 0.000002296 0.000001626 -0.000008433 16 6 -0.000040969 0.000040449 0.000013885 17 8 0.000073101 0.000006013 -0.000036288 18 8 -0.000000811 -0.000004809 0.000001003 19 6 -0.000012891 -0.000054697 0.000049001 20 1 -0.000012189 0.000001047 -0.000011042 21 1 0.000006491 -0.000005913 -0.000013684 22 1 0.000006051 0.000012643 0.000001043 23 6 -0.000003761 0.000002733 0.000074216 24 6 0.000148985 0.000144276 0.000051441 25 6 0.000013384 0.000008003 -0.000022571 26 6 0.000024175 0.000075946 0.000005386 27 6 -0.000180365 -0.000060700 -0.000005196 28 1 -0.000011617 -0.000003427 0.000005280 29 1 -0.000018579 -0.000003986 -0.000000065 30 1 0.000025113 -0.000007856 0.000034528 31 1 0.000014782 0.000002744 -0.000020057 32 1 -0.000009247 0.000003767 0.000012881 33 8 -0.000006060 -0.000103188 -0.000050111 34 8 -0.000072190 -0.000057532 -0.000011307 35 8 -0.000036355 -0.000003399 -0.000006151 36 1 -0.000000028 0.000002787 -0.000023562 37 8 -0.000016282 -0.000001231 0.000037279 38 1 0.000020952 -0.000005667 0.000022767 39 6 0.000127007 0.000106025 -0.000105675 40 8 -0.000032891 -0.000010096 0.000036256 41 8 -0.000056075 -0.000050647 0.000020204 42 6 -0.000030195 -0.000018712 0.000023715 43 6 -0.000041620 -0.000031890 0.000027140 44 6 0.000008510 -0.000003707 0.000141125 45 6 -0.000000505 0.000002939 -0.000008733 46 6 -0.000034552 -0.000004934 -0.000006741 47 1 -0.000025252 0.000002264 0.000007431 48 1 0.000018571 -0.000012259 -0.000027651 49 1 0.000005233 0.000026863 0.000006630 50 1 0.000000305 0.000009043 -0.000004946 51 1 0.000001314 0.000024010 -0.000008240 52 8 0.000023851 0.000036915 -0.000068364 53 8 -0.000003308 0.000007784 -0.000090972 54 8 0.000119864 0.000008169 -0.000071403 55 1 -0.000083528 0.000011685 0.000045522 56 8 -0.000065489 -0.000077990 -0.000044074 57 1 0.000032855 0.000006066 0.000025042 58 6 0.000058071 0.000027227 0.000063566 59 8 -0.000031432 -0.000000285 -0.000029680 60 8 -0.000025392 -0.000031944 -0.000016446 61 6 -0.000004229 -0.000011549 0.000007204 62 1 0.000003859 0.000002206 0.000002269 63 1 0.000001120 0.000000902 -0.000002355 64 1 0.000000977 0.000007293 -0.000000590 65 6 -0.000042538 0.000052358 -0.000003791 66 6 0.000124676 0.000123259 0.000058794 67 6 -0.000020028 -0.000048487 0.000058089 68 6 -0.000037872 -0.000039476 0.000001768 69 6 0.000090218 0.000005359 -0.000013835 70 1 -0.000010326 0.000001071 0.000033906 71 1 -0.000000776 -0.000000574 -0.000005901 72 1 -0.000000683 0.000000383 0.000005628 73 1 -0.000001834 0.000001247 -0.000004676 74 1 0.000010693 -0.000000772 0.000000902 75 8 -0.000031993 -0.000094724 -0.000048564 76 8 -0.000024787 -0.000032553 -0.000118354 77 1 0.000045974 0.000000506 0.000033596 78 8 -0.000094216 0.000086234 0.000022853 79 1 0.000044186 -0.000018435 -0.000023850 80 8 -0.000014157 0.000026799 0.000020223 81 1 0.000013554 -0.000003819 0.000011440 82 6 0.000008192 -0.000022345 -0.000005372 83 8 -0.000001882 -0.000000011 0.000018017 84 8 -0.000031040 -0.000034420 0.000026010 85 1 0.000003089 -0.000008791 0.000001482 86 6 0.000004506 0.000000531 0.000000087 87 1 0.000001740 0.000000657 0.000001867 88 1 -0.000002320 0.000003392 -0.000003757 89 1 -0.000000654 -0.000004325 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180365 RMS 0.000045048 Leave Link 716 at Thu Mar 27 14:05:38 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000121365 RMS 0.000028134 Search for a local minimum. Step number 53 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28134D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 DE= -3.29D-06 DEPred=-2.92D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.3698D+00 7.3410D-02 Trust test= 1.13D+00 RLast= 2.45D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 0 1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 1 ITU= 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00200 0.00234 0.00297 0.00360 0.00460 Eigenvalues --- 0.00469 0.00551 0.00588 0.00671 0.00715 Eigenvalues --- 0.00806 0.00848 0.00910 0.01033 0.01158 Eigenvalues --- 0.01169 0.01240 0.01274 0.01329 0.01397 Eigenvalues --- 0.01439 0.01478 0.01507 0.01534 0.01559 Eigenvalues --- 0.01564 0.01633 0.01714 0.01878 0.01999 Eigenvalues --- 0.02152 0.02190 0.02216 0.02225 0.02338 Eigenvalues --- 0.02354 0.02683 0.03040 0.03073 0.03176 Eigenvalues --- 0.03504 0.03609 0.03693 0.03800 0.03931 Eigenvalues --- 0.03967 0.04108 0.04264 0.04424 0.04500 Eigenvalues --- 0.04560 0.04580 0.04709 0.04792 0.04853 Eigenvalues --- 0.04955 0.05048 0.05064 0.05208 0.05246 Eigenvalues --- 0.05272 0.05311 0.05435 0.05456 0.05497 Eigenvalues --- 0.05566 0.05611 0.05654 0.05783 0.05876 Eigenvalues --- 0.05984 0.06186 0.06229 0.06436 0.06554 Eigenvalues --- 0.06601 0.06670 0.06783 0.06872 0.06951 Eigenvalues --- 0.07071 0.07186 0.07383 0.07519 0.07555 Eigenvalues --- 0.07646 0.07742 0.07782 0.07974 0.08210 Eigenvalues --- 0.08422 0.08923 0.09136 0.09322 0.09673 Eigenvalues --- 0.09899 0.10098 0.10231 0.10248 0.10270 Eigenvalues --- 0.10495 0.10696 0.10699 0.10717 0.11592 Eigenvalues --- 0.11886 0.12123 0.12995 0.13090 0.13338 Eigenvalues --- 0.14835 0.15683 0.15774 0.15890 0.15959 Eigenvalues --- 0.15986 0.15993 0.16000 0.16002 0.16010 Eigenvalues --- 0.16013 0.16021 0.16052 0.16072 0.16104 Eigenvalues --- 0.16161 0.16170 0.16355 0.16519 0.16679 Eigenvalues --- 0.17104 0.17307 0.17428 0.17952 0.18052 Eigenvalues --- 0.18339 0.18680 0.18789 0.19196 0.19458 Eigenvalues --- 0.19701 0.20002 0.20418 0.20752 0.21165 Eigenvalues --- 0.21676 0.22166 0.22829 0.23044 0.23699 Eigenvalues --- 0.23757 0.24067 0.24643 0.24921 0.24980 Eigenvalues --- 0.25012 0.25086 0.25131 0.25219 0.25600 Eigenvalues --- 0.25769 0.25941 0.26674 0.26693 0.26870 Eigenvalues --- 0.27066 0.27231 0.27456 0.27599 0.27910 Eigenvalues --- 0.27999 0.28200 0.28741 0.28902 0.29679 Eigenvalues --- 0.30157 0.30329 0.30398 0.30461 0.30514 Eigenvalues --- 0.30560 0.30651 0.30715 0.30740 0.30770 Eigenvalues --- 0.30837 0.30884 0.30934 0.31019 0.31043 Eigenvalues --- 0.31069 0.31077 0.31113 0.31315 0.31516 Eigenvalues --- 0.31631 0.31714 0.31776 0.31803 0.31824 Eigenvalues --- 0.31899 0.31943 0.31956 0.31961 0.32365 Eigenvalues --- 0.32386 0.32826 0.33348 0.33525 0.34259 Eigenvalues --- 0.36087 0.37608 0.38197 0.38757 0.39142 Eigenvalues --- 0.39847 0.40187 0.40407 0.40633 0.40743 Eigenvalues --- 0.40904 0.41541 0.41622 0.41799 0.42013 Eigenvalues --- 0.42116 0.43036 0.43235 0.43529 0.43740 Eigenvalues --- 0.43866 0.44036 0.44299 0.45162 0.45640 Eigenvalues --- 0.46061 0.46896 0.48943 0.50112 0.52024 Eigenvalues --- 0.52429 0.52550 0.53286 0.53389 0.53588 Eigenvalues --- 0.53685 0.53876 0.53999 0.54065 0.54194 Eigenvalues --- 0.54267 0.54817 0.55554 0.56084 0.60873 Eigenvalues --- 0.64863 0.69557 0.88206 0.89161 0.90371 Eigenvalues --- 0.90730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-9.40417920D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.59D-05 SmlDif= 1.00D-05 RMS Error= 0.9296245996D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.98897 0.20785 -0.29742 0.02479 0.07581 Iteration 1 RMS(Cart)= 0.00735277 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ITry= 1 IFail=0 DXMaxC= 3.68D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53573 -0.00001 -0.00002 -0.00002 -0.00004 2.53569 R2 2.61247 0.00001 0.00004 0.00005 0.00010 2.61257 R3 2.84522 0.00000 0.00003 0.00004 0.00007 2.84528 R4 2.89546 0.00001 0.00006 -0.00004 0.00003 2.89549 R5 2.06740 -0.00002 0.00000 -0.00004 -0.00005 2.06735 R6 2.70451 0.00010 0.00006 0.00040 0.00046 2.70497 R7 2.66651 -0.00009 0.00000 -0.00039 -0.00039 2.66612 R8 2.91351 -0.00002 0.00000 -0.00020 -0.00020 2.91331 R9 2.07849 0.00001 -0.00002 -0.00004 -0.00006 2.07843 R10 2.64744 0.00004 0.00001 -0.00002 -0.00001 2.64743 R11 2.85404 0.00003 0.00007 0.00010 0.00016 2.85421 R12 2.07317 0.00000 0.00001 0.00003 0.00004 2.07321 R13 2.68449 -0.00005 -0.00006 -0.00017 -0.00023 2.68426 R14 2.04941 0.00000 0.00001 -0.00001 0.00000 2.04942 R15 2.70181 0.00008 0.00002 0.00019 0.00022 2.70203 R16 1.84643 0.00003 0.00000 -0.00001 -0.00001 1.84642 R17 1.83558 0.00000 0.00000 0.00000 0.00000 1.83557 R18 2.55311 0.00005 0.00003 0.00006 0.00010 2.55320 R19 2.28554 0.00000 -0.00001 -0.00002 -0.00003 2.28551 R20 2.71316 0.00004 0.00006 0.00013 0.00019 2.71335 R21 2.06341 -0.00001 0.00000 -0.00003 -0.00003 2.06338 R22 2.06624 -0.00001 0.00001 -0.00002 -0.00002 2.06623 R23 2.06272 -0.00001 0.00000 -0.00006 -0.00006 2.06266 R24 2.90588 -0.00002 0.00004 0.00007 0.00011 2.90599 R25 2.07413 0.00001 -0.00002 0.00007 0.00005 2.07418 R26 2.70244 -0.00001 0.00008 0.00008 0.00016 2.70260 R27 2.89666 0.00000 0.00005 -0.00004 0.00000 2.89666 R28 2.92086 -0.00002 -0.00003 -0.00013 -0.00015 2.92070 R29 2.06040 -0.00001 0.00002 -0.00006 -0.00004 2.06036 R30 2.65966 -0.00007 -0.00001 -0.00028 -0.00029 2.65937 R31 2.71182 0.00012 0.00003 0.00033 0.00036 2.71218 R32 2.89954 0.00003 0.00000 0.00013 0.00013 2.89966 R33 2.07587 0.00000 0.00002 -0.00003 -0.00001 2.07586 R34 2.67834 0.00000 -0.00004 0.00004 0.00000 2.67834 R35 2.95532 -0.00010 -0.00012 -0.00044 -0.00056 2.95476 R36 2.07544 0.00002 0.00002 0.00008 0.00009 2.07553 R37 2.67259 -0.00004 -0.00008 -0.00011 -0.00019 2.67240 R38 2.06739 -0.00001 0.00001 -0.00004 -0.00003 2.06736 R39 2.70521 0.00004 0.00004 0.00009 0.00013 2.70534 R40 1.85321 0.00001 0.00002 -0.00003 -0.00001 1.85320 R41 1.83835 0.00002 -0.00002 0.00001 -0.00002 1.83833 R42 2.51343 0.00000 0.00006 0.00009 0.00015 2.51358 R43 2.29363 -0.00002 -0.00004 -0.00012 -0.00016 2.29347 R44 1.86027 0.00000 -0.00001 -0.00002 -0.00004 1.86023 R45 2.89819 0.00001 0.00003 0.00007 0.00010 2.89830 R46 2.07549 0.00002 0.00000 -0.00001 -0.00001 2.07548 R47 2.69824 0.00001 -0.00002 0.00005 0.00003 2.69827 R48 2.87533 -0.00001 0.00002 -0.00008 -0.00006 2.87527 R49 2.93448 0.00005 0.00003 0.00019 0.00022 2.93469 R50 2.06677 0.00000 0.00000 -0.00004 -0.00004 2.06673 R51 2.69194 0.00002 -0.00001 0.00017 0.00016 2.69210 R52 2.65509 -0.00004 -0.00001 -0.00005 -0.00006 2.65502 R53 2.90598 -0.00004 -0.00007 -0.00013 -0.00020 2.90578 R54 2.07533 0.00001 0.00002 0.00000 0.00002 2.07535 R55 2.67541 -0.00003 0.00003 -0.00011 -0.00008 2.67533 R56 2.97566 0.00002 -0.00002 -0.00021 -0.00023 2.97543 R57 2.06532 -0.00001 0.00002 -0.00004 -0.00002 2.06530 R58 2.69981 0.00004 0.00001 0.00012 0.00012 2.69993 R59 2.05607 0.00000 0.00001 -0.00003 -0.00002 2.05604 R60 2.70373 -0.00005 0.00004 -0.00012 -0.00008 2.70365 R61 1.84257 0.00009 -0.00001 0.00011 0.00010 1.84267 R62 1.84630 -0.00001 0.00000 -0.00002 -0.00002 1.84628 R63 2.52191 0.00003 -0.00003 0.00007 0.00004 2.52195 R64 2.29748 -0.00004 0.00002 -0.00006 -0.00004 2.29743 R65 2.73113 0.00000 0.00001 0.00001 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-1.31350 D157 0.78130 -0.00001 0.00068 0.00143 0.00211 0.78341 D158 2.80329 -0.00002 0.00072 0.00170 0.00242 2.80572 D159 1.05222 0.00000 -0.00033 -0.00067 -0.00100 1.05122 D160 -3.07879 0.00000 -0.00048 -0.00101 -0.00149 -3.08028 D161 -1.04090 -0.00002 -0.00043 -0.00087 -0.00130 -1.04220 D162 -2.19590 -0.00002 -0.00041 -0.00251 -0.00292 -2.19882 D163 -0.16209 -0.00002 -0.00039 -0.00220 -0.00259 -0.16468 D164 1.93909 -0.00003 -0.00044 -0.00247 -0.00291 1.93618 D165 2.02006 0.00001 -0.00048 -0.00258 -0.00306 2.01700 D166 -2.22931 0.00001 -0.00045 -0.00227 -0.00272 -2.23204 D167 -0.12814 0.00000 -0.00050 -0.00254 -0.00304 -0.13118 D168 -0.03538 -0.00002 -0.00060 -0.00280 -0.00340 -0.03878 D169 1.99843 -0.00002 -0.00057 -0.00249 -0.00306 1.99537 D170 -2.18358 -0.00002 -0.00063 -0.00276 -0.00338 -2.18696 D171 1.80769 0.00002 0.00022 0.00193 0.00215 1.80984 D172 -0.38357 0.00003 0.00042 0.00228 0.00269 -0.38088 D173 -2.46220 0.00002 0.00030 0.00226 0.00256 -2.45964 D174 2.74302 0.00003 0.00007 0.00101 0.00108 2.74410 D175 -1.46049 0.00001 -0.00005 0.00076 0.00071 -1.45978 D176 0.65331 0.00000 0.00007 0.00084 0.00091 0.65422 D177 3.11358 -0.00001 0.00016 -0.00018 -0.00002 3.11356 D178 0.02767 0.00000 0.00031 -0.00042 -0.00010 0.02756 D179 -3.14154 0.00000 -0.00003 -0.00005 -0.00008 3.14157 D180 -1.05281 0.00000 0.00001 -0.00005 -0.00004 -1.05285 D181 1.05604 0.00000 0.00000 -0.00005 -0.00005 1.05599 D182 -2.43030 -0.00002 0.00012 0.00047 0.00058 -2.42971 D183 1.73483 0.00000 0.00017 0.00053 0.00070 1.73553 D184 -0.35214 0.00000 0.00016 0.00056 0.00072 -0.35142 D185 1.84306 -0.00001 0.00011 0.00062 0.00073 1.84379 D186 -0.27500 0.00001 0.00016 0.00068 0.00085 -0.27415 D187 -2.36197 0.00001 0.00016 0.00071 0.00087 -2.36110 D188 -0.42869 -0.00004 0.00010 0.00030 0.00040 -0.42828 D189 -2.54674 -0.00001 0.00015 0.00037 0.00052 -2.54622 D190 1.64947 -0.00001 0.00015 0.00039 0.00054 1.65001 D191 -0.83335 -0.00001 -0.00019 -0.00052 -0.00071 -0.83406 D192 -2.86960 -0.00001 -0.00014 -0.00061 -0.00076 -2.87035 D193 1.41331 0.00004 -0.00018 -0.00016 -0.00034 1.41297 D194 2.36506 -0.00002 0.00042 -0.00223 -0.00181 2.36326 D195 -0.81116 -0.00003 0.00029 -0.00198 -0.00169 -0.81285 D196 -1.89196 0.00001 0.00037 -0.00207 -0.00171 -1.89367 D197 1.21500 0.00000 0.00024 -0.00183 -0.00159 1.21341 D198 0.10572 -0.00001 0.00042 -0.00246 -0.00204 0.10368 D199 -3.07051 -0.00002 0.00030 -0.00221 -0.00192 -3.07242 D200 1.74121 0.00001 0.00031 0.00119 0.00150 1.74272 D201 -0.36099 0.00000 0.00007 0.00109 0.00115 -0.35984 D202 -2.44305 0.00001 0.00005 0.00118 0.00123 -2.44182 D203 -0.32785 0.00000 0.00029 0.00119 0.00148 -0.32638 D204 -2.43006 -0.00001 0.00005 0.00108 0.00113 -2.42893 D205 1.77107 0.00000 0.00003 0.00117 0.00121 1.77228 D206 -2.43796 0.00002 0.00024 0.00148 0.00172 -2.43624 D207 1.74302 0.00002 0.00000 0.00138 0.00138 1.74439 D208 -0.33904 0.00002 -0.00002 0.00147 0.00145 -0.33759 D209 1.17044 0.00004 -0.00006 -0.00054 -0.00059 1.16984 D210 -0.92332 0.00001 0.00000 -0.00081 -0.00081 -0.92413 D211 -2.96344 -0.00005 -0.00004 -0.00084 -0.00088 -2.96432 D212 0.55773 -0.00005 0.00023 -0.00162 -0.00139 0.55634 D213 2.68567 -0.00003 0.00014 -0.00120 -0.00105 2.68462 D214 -1.55605 0.00000 0.00024 -0.00128 -0.00104 -1.55709 D215 -0.72130 -0.00001 -0.00032 -0.00093 -0.00125 -0.72255 D216 1.31401 0.00000 -0.00042 -0.00095 -0.00137 1.31265 D217 -2.96453 -0.00001 -0.00035 -0.00101 -0.00136 -2.96589 D218 1.37798 0.00000 -0.00005 -0.00074 -0.00079 1.37719 D219 -2.86989 0.00001 -0.00015 -0.00077 -0.00091 -2.87080 D220 -0.86524 0.00000 -0.00008 -0.00082 -0.00090 -0.86614 D221 -2.80580 0.00001 0.00012 -0.00110 -0.00098 -2.80678 D222 -0.77049 0.00001 0.00003 -0.00113 -0.00110 -0.77158 D223 1.23416 0.00001 0.00009 -0.00118 -0.00109 1.23307 D224 -2.82151 -0.00001 0.00273 0.00188 0.00461 -2.81689 D225 -0.70762 -0.00001 0.00252 0.00205 0.00457 -0.70305 D226 1.38734 0.00000 0.00269 0.00179 0.00448 1.39182 D227 -1.05083 0.00001 0.00019 0.00004 0.00023 -1.05060 D228 1.03917 0.00001 0.00007 -0.00010 -0.00003 1.03914 D229 3.12784 0.00001 0.00005 -0.00004 0.00001 3.12785 D230 -3.08489 0.00000 0.00026 -0.00002 0.00025 -3.08464 D231 -0.99489 0.00000 0.00014 -0.00015 -0.00001 -0.99490 D232 1.09378 0.00000 0.00012 -0.00009 0.00003 1.09381 D233 1.16117 -0.00002 0.00017 -0.00012 0.00005 1.16122 D234 -3.03201 -0.00001 0.00004 -0.00025 -0.00021 -3.03223 D235 -0.94334 -0.00001 0.00002 -0.00020 -0.00017 -0.94352 D236 1.07956 0.00001 0.00058 -0.00023 0.00035 1.07991 D237 -1.13468 0.00000 0.00060 -0.00031 0.00030 -1.13438 D238 3.09772 0.00000 0.00059 -0.00031 0.00028 3.09800 D239 3.10179 0.00000 -0.00011 0.00047 0.00036 3.10215 D240 -0.00478 0.00002 0.00002 0.00022 0.00023 -0.00455 D241 -0.98795 0.00000 0.00015 0.00057 0.00072 -0.98723 D242 1.12114 0.00000 0.00014 0.00056 0.00070 1.12185 D243 -3.07901 0.00000 0.00014 0.00054 0.00068 -3.07833 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.036768 0.001800 NO RMS Displacement 0.007354 0.001200 NO Predicted change in Energy=-2.110066D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:05:39 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.185724 -0.103334 -0.610288 2 6 0 5.844523 -0.403408 1.324687 3 6 0 6.601223 0.758409 1.976841 4 6 0 6.844951 1.855776 0.921809 5 6 0 7.298455 1.211381 -0.366733 6 1 0 7.582667 0.362572 2.276459 7 1 0 5.906845 2.400426 0.757716 8 1 0 7.739395 1.840788 -1.131958 9 1 0 5.674250 -1.212558 2.041004 10 8 0 6.592632 -0.999276 0.259695 11 8 0 4.616672 0.099412 0.845052 12 8 0 5.977470 1.191659 3.154090 13 1 0 5.013943 1.264721 3.009284 14 8 0 7.758689 2.849931 1.362730 15 1 0 8.605798 2.412113 1.547740 16 6 0 7.666601 -0.693418 -1.909351 17 8 0 8.051086 -1.987741 -1.957920 18 8 0 7.705265 -0.024641 -2.916321 19 6 0 8.441789 -2.742132 -0.800383 20 1 0 9.144575 -3.490948 -1.171327 21 1 0 8.939849 -2.114294 -0.056555 22 1 0 7.578949 -3.231930 -0.345407 23 6 0 2.203455 -0.116761 1.094452 24 6 0 1.263949 -0.343671 -1.134482 25 6 0 2.010205 -1.696589 -1.095754 26 6 0 3.464369 -1.422047 -0.690136 27 6 0 3.526742 -0.821401 0.752138 28 1 0 1.544713 -0.894299 1.502175 29 1 0 2.007221 -2.100451 -2.117315 30 1 0 4.024307 -2.366847 -0.702077 31 1 0 3.674898 -1.625230 1.479284 32 1 0 1.559913 0.192752 -2.036371 33 8 0 1.594006 0.488781 -0.048889 34 8 0 -0.157796 -0.477971 -1.277582 35 8 0 1.460331 -2.626313 -0.178126 36 1 0 0.645651 -2.991830 -0.583602 37 8 0 3.980929 -0.522695 -1.651497 38 1 0 4.606828 0.064058 -1.192892 39 6 0 2.312025 0.975115 2.164800 40 8 0 1.470904 1.997644 2.037536 41 8 0 3.073599 0.874957 3.104439 42 6 0 -2.149999 0.345053 -0.275195 43 6 0 -3.787405 -1.214741 -0.979198 44 6 0 -3.089677 -2.160234 0.036158 45 6 0 -1.557074 -2.111334 -0.078612 46 6 0 -0.987739 -0.644015 -0.122979 47 1 0 -2.726311 0.360287 0.659625 48 1 0 -3.405816 -3.186138 -0.195539 49 1 0 -1.164171 -2.626503 0.801550 50 1 0 -0.438812 -0.411919 0.787285 51 1 0 -3.993480 -1.734751 -1.919001 52 8 0 -2.973165 -0.106465 -1.350982 53 8 0 -4.979946 -0.761633 -0.390556 54 8 0 -3.411265 -1.827046 1.374006 55 1 0 -4.379322 -1.916627 1.449253 56 8 0 -1.128923 -2.847161 -1.226023 57 1 0 -0.900414 -2.176054 -1.898295 58 6 0 -1.655404 1.765101 -0.507330 59 8 0 -2.311633 2.402590 -1.478939 60 8 0 -0.787291 2.272111 0.176312 61 6 0 -1.904153 3.768931 -1.715259 62 1 0 -2.538446 4.120029 -2.528126 63 1 0 -2.054822 4.369232 -0.815440 64 1 0 -0.850845 3.801431 -2.001900 65 6 0 -7.416765 -0.746207 -0.310564 66 6 0 -7.157044 1.594898 0.112813 67 6 0 -6.216837 1.833139 -1.099609 68 6 0 -6.190791 0.608018 -2.023674 69 6 0 -6.145213 -0.695372 -1.218019 70 1 0 -8.150486 -1.391012 -0.808763 71 1 0 -5.200553 2.032560 -0.731562 72 1 0 -7.133735 0.608393 -2.581392 73 1 0 -6.141560 -1.552103 -1.901742 74 1 0 -6.573877 1.316200 0.997562 75 8 0 -8.056203 0.505511 -0.191341 76 8 0 -7.900096 2.707434 0.429499 77 1 0 -8.064262 3.179360 -0.407933 78 8 0 -6.697904 2.964280 -1.819985 79 1 0 -6.300229 2.917865 -2.705470 80 8 0 -5.167852 0.728437 -2.998451 81 1 0 -4.308340 0.772052 -2.532587 82 6 0 -7.121732 -1.437690 1.035677 83 8 0 -7.642415 -0.777557 2.072977 84 8 0 -6.514001 -2.488416 1.128081 85 1 0 0.925041 1.919109 1.222126 86 6 0 -7.453365 -1.387752 3.364938 87 1 0 -7.856400 -2.402967 3.368033 88 1 0 -6.390388 -1.421573 3.618691 89 1 0 -7.993758 -0.751419 4.064738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1317104 0.0221691 0.0218408 Leave Link 202 at Thu Mar 27 14:05:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.2253448467 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 14:05:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 734 736 737 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:05:42 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:05:42 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.000090 0.000160 0.000104 Rot= 1.000000 -0.000173 0.000041 -0.000030 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86119290921 Leave Link 401 at Thu Mar 27 14:05:47 2014, MaxMem= 1048576000 cpu: 43.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96994832981 DIIS: error= 1.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96994832981 IErMin= 1 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.339 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=1.14D-03 OVMax= 1.69D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.90D-05 CP: 1.00D+00 E= -2856.97010894820 Delta-E= -0.000160618387 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97010894820 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 1.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-01 0.106D+01 Coeff: -0.615D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=2.14D-04 DE=-1.61D-04 OVMax= 4.38D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96995482591 Delta-E= 0.000154122286 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96995482591 IErMin= 1 ErrMin= 7.78D-05 ErrMax= 7.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-06 BMatP= 9.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=2.14D-04 DE= 1.54D-04 OVMax= 8.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -2856.96995496785 Delta-E= -0.000000141932 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96995496785 IErMin= 1 ErrMin= 7.78D-05 ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 9.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D+00 0.479D+00 Coeff: 0.521D+00 0.479D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=6.45D-04 DE=-1.42D-07 OVMax= 9.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.66D-06 CP: 1.00D+00 9.65D-01 E= -2856.96996050723 Delta-E= -0.000005539381 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96996050723 IErMin= 3 ErrMin= 5.05D-05 ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 9.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-01 0.349D+00 0.637D+00 Coeff: 0.142D-01 0.349D+00 0.637D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.92D-04 DE=-5.54D-06 OVMax= 3.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.72D-07 CP: 1.00D+00 9.86D-01 6.58D-01 E= -2856.96996267368 Delta-E= -0.000002166451 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96996267368 IErMin= 4 ErrMin= 8.67D-06 ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-02 0.212D+00 0.412D+00 0.381D+00 Coeff: -0.539D-02 0.212D+00 0.412D+00 0.381D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=4.75D-05 DE=-2.17D-06 OVMax= 5.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 9.86D-01 6.65D-01 4.24D-01 E= -2856.96996281982 Delta-E= -0.000000146147 Rises=F Damp=F DIIS: error= 8.20D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96996281982 IErMin= 5 ErrMin= 8.20D-07 ErrMax= 8.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-02 0.102D+00 0.199D+00 0.200D+00 0.502D+00 Coeff: -0.319D-02 0.102D+00 0.199D+00 0.200D+00 0.502D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.64D-08 MaxDP=7.03D-06 DE=-1.46D-07 OVMax= 1.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.04D-08 CP: 1.00D+00 9.87D-01 6.65D-01 4.34D-01 6.94D-01 E= -2856.96996282126 Delta-E= -0.000000001439 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96996282126 IErMin= 6 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.272D-01 0.535D-01 0.580D-01 0.300D+00 0.562D+00 Coeff: -0.102D-02 0.272D-01 0.535D-01 0.580D-01 0.300D+00 0.562D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=3.15D-06 DE=-1.44D-09 OVMax= 7.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 9.87D-01 6.65D-01 4.34D-01 7.62D-01 CP: 7.40D-01 E= -2856.96996282150 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96996282150 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.339D-02 0.691D-02 0.955D-02 0.117D+00 0.345D+00 Coeff-Com: 0.518D+00 Coeff: -0.216D-03 0.339D-02 0.691D-02 0.955D-02 0.117D+00 0.345D+00 Coeff: 0.518D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.10D-06 DE=-2.38D-10 OVMax= 1.76D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.84D-09 CP: 1.00D+00 9.87D-01 6.65D-01 4.35D-01 7.76D-01 CP: 7.74D-01 6.02D-01 E= -2856.96996282140 Delta-E= 0.000000000106 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96996282150 IErMin= 8 ErrMin= 5.15D-08 ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-12 BMatP= 5.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-04-0.183D-02-0.347D-02-0.258D-02 0.247D-01 0.118D+00 Coeff-Com: 0.285D+00 0.580D+00 Coeff: 0.183D-04-0.183D-02-0.347D-02-0.258D-02 0.247D-01 0.118D+00 Coeff: 0.285D+00 0.580D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=2.64D-07 DE= 1.06D-10 OVMax= 4.08D-07 SCF Done: E(RB3LYP) = -2856.96996282 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0086 KE= 2.832476193651D+03 PE=-2.223980605907D+04 EE= 8.776134557746D+03 Leave Link 502 at Thu Mar 27 14:08:42 2014, MaxMem= 1048576000 cpu: 1392.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 14:08:42 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 14:08:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 14:09:37 2014, MaxMem= 1048576000 cpu: 438.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73714362D+00-1.57723246D+00-3.54617998D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001753 -0.000042447 0.000027519 2 6 0.000023007 0.000113857 0.000031298 3 6 0.000008578 -0.000013988 0.000044397 4 6 0.000025679 -0.000007009 -0.000007494 5 6 -0.000001860 0.000044592 -0.000015583 6 1 0.000017569 -0.000002197 -0.000000086 7 1 0.000001753 -0.000010057 0.000007270 8 1 0.000006785 -0.000010051 -0.000004030 9 1 0.000011316 -0.000011296 -0.000022865 10 8 -0.000031747 0.000003628 -0.000072212 11 8 0.000059329 -0.000084294 -0.000041811 12 8 0.000020756 0.000011235 -0.000028740 13 1 -0.000044982 0.000011598 0.000047733 14 8 -0.000005639 -0.000006274 0.000007601 15 1 -0.000003651 -0.000006109 -0.000009320 16 6 -0.000021653 -0.000018304 0.000058646 17 8 0.000061303 0.000017297 0.000002125 18 8 -0.000007040 0.000010898 -0.000032610 19 6 -0.000025554 -0.000013053 -0.000012304 20 1 -0.000007345 -0.000002794 -0.000008290 21 1 0.000008993 -0.000005426 -0.000005099 22 1 0.000004826 0.000000682 0.000007872 23 6 -0.000010281 -0.000018706 -0.000008497 24 6 0.000084328 0.000101484 0.000060473 25 6 0.000057927 -0.000008845 -0.000037432 26 6 0.000008825 -0.000038964 -0.000028932 27 6 -0.000122327 0.000044169 0.000065103 28 1 -0.000000049 0.000002264 -0.000003115 29 1 -0.000011807 -0.000007856 -0.000000945 30 1 0.000018833 0.000004586 0.000001392 31 1 -0.000003564 0.000007501 -0.000008037 32 1 -0.000007849 0.000015488 0.000002431 33 8 0.000000188 -0.000064290 0.000005739 34 8 -0.000064876 -0.000054759 0.000006069 35 8 -0.000008691 0.000003543 0.000001202 36 1 -0.000000994 -0.000003705 -0.000007015 37 8 -0.000076740 -0.000005631 -0.000024893 38 1 0.000019612 -0.000002418 0.000020470 39 6 -0.000024874 0.000050296 -0.000120221 40 8 0.000026780 -0.000012729 0.000032126 41 8 0.000005544 -0.000008562 0.000071719 42 6 0.000012691 0.000008233 0.000012877 43 6 -0.000040236 -0.000024128 0.000034270 44 6 -0.000001559 0.000010182 0.000064310 45 6 -0.000004376 0.000002469 0.000002035 46 6 -0.000011892 0.000033876 -0.000020906 47 1 0.000000346 0.000004029 0.000004497 48 1 0.000000382 -0.000005355 -0.000010822 49 1 0.000001570 0.000007806 0.000006303 50 1 -0.000010634 -0.000003261 -0.000000199 51 1 -0.000003550 0.000009677 -0.000011546 52 8 0.000011378 0.000002970 -0.000054257 53 8 -0.000015352 -0.000016271 -0.000028397 54 8 0.000038385 -0.000008331 -0.000043917 55 1 -0.000018186 -0.000006511 0.000010843 56 8 -0.000022072 -0.000027807 -0.000015630 57 1 0.000019491 0.000005360 0.000002219 58 6 0.000029847 -0.000001935 0.000039416 59 8 -0.000012072 0.000013406 -0.000017171 60 8 0.000004262 -0.000005670 -0.000003882 61 6 0.000001147 -0.000013884 -0.000002763 62 1 -0.000004833 0.000002363 0.000002036 63 1 -0.000003580 0.000003741 0.000003123 64 1 0.000002231 0.000001698 0.000001444 65 6 -0.000048979 0.000040933 -0.000005960 66 6 0.000107348 0.000036747 0.000078556 67 6 -0.000033768 0.000024936 0.000036616 68 6 -0.000040647 -0.000039567 0.000056039 69 6 0.000044946 0.000036331 0.000018122 70 1 -0.000000674 -0.000007524 0.000003718 71 1 -0.000011597 0.000002959 -0.000015129 72 1 -0.000005529 -0.000000544 -0.000012286 73 1 0.000002316 0.000001398 0.000000906 74 1 0.000011602 -0.000014607 0.000002886 75 8 -0.000039145 -0.000078049 -0.000006255 76 8 -0.000051306 -0.000040637 0.000015897 77 1 0.000031185 0.000018119 -0.000049745 78 8 0.000003614 -0.000008143 -0.000073320 79 1 0.000031159 0.000059270 0.000003893 80 8 0.000017346 -0.000013323 -0.000038659 81 1 0.000006135 0.000012093 0.000008830 82 6 0.000025200 0.000016256 0.000014194 83 8 0.000000008 -0.000008365 0.000012514 84 8 -0.000005381 -0.000006230 -0.000016986 85 1 -0.000003544 -0.000007972 -0.000008602 86 6 -0.000005069 -0.000000941 -0.000000946 87 1 0.000000514 -0.000001933 0.000000562 88 1 0.000003723 0.000002149 -0.000002831 89 1 -0.000001502 0.000000630 0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122327 RMS 0.000030317 Leave Link 716 at Thu Mar 27 14:09:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100684 RMS 0.000018505 Search for a local minimum. Step number 54 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18505D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 DE= -2.25D-06 DEPred=-2.11D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.3698D+00 7.1027D-02 Trust test= 1.06D+00 RLast= 2.37D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 -1 ITU= 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00186 0.00217 0.00291 0.00367 0.00454 Eigenvalues --- 0.00468 0.00559 0.00620 0.00672 0.00727 Eigenvalues --- 0.00813 0.00835 0.00916 0.01039 0.01153 Eigenvalues --- 0.01159 0.01241 0.01274 0.01327 0.01355 Eigenvalues --- 0.01437 0.01474 0.01505 0.01528 0.01561 Eigenvalues --- 0.01571 0.01631 0.01720 0.01828 0.01972 Eigenvalues --- 0.02090 0.02190 0.02216 0.02222 0.02299 Eigenvalues --- 0.02359 0.02682 0.03043 0.03079 0.03179 Eigenvalues --- 0.03515 0.03596 0.03686 0.03793 0.03950 Eigenvalues --- 0.03978 0.04106 0.04282 0.04423 0.04501 Eigenvalues --- 0.04561 0.04593 0.04754 0.04792 0.04852 Eigenvalues --- 0.04914 0.05047 0.05059 0.05216 0.05254 Eigenvalues --- 0.05273 0.05318 0.05440 0.05454 0.05498 Eigenvalues --- 0.05557 0.05614 0.05660 0.05784 0.05867 Eigenvalues --- 0.05956 0.06181 0.06210 0.06451 0.06585 Eigenvalues --- 0.06600 0.06688 0.06800 0.06900 0.06955 Eigenvalues --- 0.07065 0.07186 0.07386 0.07513 0.07559 Eigenvalues --- 0.07644 0.07733 0.07756 0.07970 0.08212 Eigenvalues --- 0.08405 0.08886 0.09137 0.09322 0.09696 Eigenvalues --- 0.09897 0.10099 0.10231 0.10255 0.10273 Eigenvalues --- 0.10545 0.10696 0.10700 0.10722 0.11607 Eigenvalues --- 0.11877 0.12155 0.12998 0.13111 0.13360 Eigenvalues --- 0.14858 0.15727 0.15816 0.15897 0.15956 Eigenvalues --- 0.15984 0.15994 0.15999 0.16003 0.16011 Eigenvalues --- 0.16014 0.16025 0.16056 0.16083 0.16107 Eigenvalues --- 0.16159 0.16180 0.16375 0.16545 0.16588 Eigenvalues --- 0.17146 0.17340 0.17420 0.17828 0.18076 Eigenvalues --- 0.18341 0.18689 0.18890 0.19195 0.19542 Eigenvalues --- 0.19806 0.20014 0.20766 0.21074 0.21216 Eigenvalues --- 0.21727 0.22249 0.22846 0.23053 0.23677 Eigenvalues --- 0.23721 0.24074 0.24648 0.24921 0.24996 Eigenvalues --- 0.25028 0.25086 0.25115 0.25239 0.25609 Eigenvalues --- 0.25814 0.25926 0.26695 0.26747 0.26881 Eigenvalues --- 0.27075 0.27263 0.27471 0.27869 0.27885 Eigenvalues --- 0.28049 0.28292 0.28740 0.29187 0.29690 Eigenvalues --- 0.30238 0.30370 0.30399 0.30467 0.30522 Eigenvalues --- 0.30583 0.30658 0.30723 0.30758 0.30788 Eigenvalues --- 0.30842 0.30916 0.30930 0.31016 0.31041 Eigenvalues --- 0.31065 0.31090 0.31137 0.31516 0.31628 Eigenvalues --- 0.31711 0.31777 0.31796 0.31810 0.31898 Eigenvalues --- 0.31927 0.31949 0.31956 0.32003 0.32374 Eigenvalues --- 0.32421 0.32921 0.33374 0.33530 0.34279 Eigenvalues --- 0.35990 0.37612 0.37739 0.38493 0.38990 Eigenvalues --- 0.39647 0.40050 0.40418 0.40585 0.40739 Eigenvalues --- 0.40906 0.41498 0.41568 0.41872 0.42005 Eigenvalues --- 0.42218 0.43035 0.43227 0.43528 0.43742 Eigenvalues --- 0.43885 0.44145 0.44371 0.45066 0.45670 Eigenvalues --- 0.46211 0.46927 0.48828 0.50215 0.52072 Eigenvalues --- 0.52408 0.52557 0.53325 0.53377 0.53651 Eigenvalues --- 0.53690 0.53919 0.53987 0.54109 0.54256 Eigenvalues --- 0.54445 0.54784 0.55751 0.56174 0.60962 Eigenvalues --- 0.65115 0.69625 0.88562 0.89226 0.90429 Eigenvalues --- 0.90737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-4.07123192D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.81D-05 SmlDif= 1.00D-05 RMS Error= 0.6362212938D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.26962 -0.11475 -0.21754 0.02639 0.03628 Iteration 1 RMS(Cart)= 0.00668021 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 ITry= 1 IFail=0 DXMaxC= 3.33D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53569 0.00002 -0.00004 0.00004 0.00001 2.53569 R2 2.61257 -0.00003 0.00006 -0.00007 -0.00001 2.61256 R3 2.84528 -0.00001 0.00000 -0.00001 -0.00001 2.84527 R4 2.89549 0.00003 -0.00001 0.00012 0.00011 2.89560 R5 2.06735 -0.00001 0.00001 -0.00005 -0.00003 2.06732 R6 2.70497 0.00003 0.00016 0.00025 0.00041 2.70539 R7 2.66612 0.00002 -0.00019 -0.00006 -0.00024 2.66588 R8 2.91331 0.00000 -0.00007 -0.00007 -0.00013 2.91318 R9 2.07843 0.00002 0.00002 0.00001 0.00002 2.07845 R10 2.64743 0.00004 -0.00004 0.00003 -0.00001 2.64742 R11 2.85421 0.00000 0.00003 0.00004 0.00008 2.85428 R12 2.07321 -0.00001 0.00002 0.00000 0.00002 2.07323 R13 2.68426 -0.00001 -0.00008 -0.00012 -0.00020 2.68406 R14 2.04942 0.00000 0.00000 0.00001 0.00001 2.04942 R15 2.70203 0.00007 0.00007 0.00032 0.00039 2.70242 R16 1.84642 0.00004 0.00004 0.00001 0.00004 1.84646 R17 1.83557 0.00000 0.00000 -0.00001 -0.00001 1.83556 R18 2.55320 0.00001 0.00007 0.00002 0.00009 2.55329 R19 2.28551 0.00003 -0.00002 0.00004 0.00002 2.28553 R20 2.71335 -0.00001 0.00006 0.00004 0.00010 2.71345 R21 2.06338 0.00000 0.00000 -0.00002 -0.00002 2.06336 R22 2.06623 0.00000 0.00000 0.00001 0.00001 2.06624 R23 2.06266 0.00000 -0.00001 -0.00001 -0.00003 2.06263 R24 2.90599 -0.00002 0.00003 -0.00005 -0.00003 2.90597 R25 2.07418 0.00000 0.00004 0.00000 0.00004 2.07422 R26 2.70260 -0.00004 0.00002 -0.00007 -0.00006 2.70254 R27 2.89666 0.00000 -0.00001 0.00000 -0.00001 2.89665 R28 2.92070 0.00001 -0.00008 0.00005 -0.00003 2.92067 R29 2.06036 0.00000 -0.00001 0.00002 0.00001 2.06037 R30 2.65937 -0.00005 -0.00010 -0.00013 -0.00023 2.65913 R31 2.71218 0.00005 0.00013 0.00013 0.00026 2.71244 R32 2.89966 -0.00004 -0.00004 -0.00004 -0.00008 2.89958 R33 2.07586 0.00000 0.00000 0.00001 0.00002 2.07588 R34 2.67834 0.00000 0.00005 -0.00004 0.00001 2.67835 R35 2.95476 0.00005 -0.00019 0.00005 -0.00014 2.95462 R36 2.07553 0.00001 0.00006 0.00003 0.00009 2.07562 R37 2.67240 -0.00002 -0.00005 -0.00014 -0.00019 2.67221 R38 2.06736 -0.00001 0.00000 -0.00006 -0.00006 2.06730 R39 2.70534 -0.00002 0.00002 0.00007 0.00009 2.70542 R40 1.85320 0.00000 -0.00001 -0.00001 -0.00002 1.85318 R41 1.83833 0.00002 0.00000 0.00001 0.00001 1.83834 R42 2.51358 -0.00003 0.00001 0.00003 0.00004 2.51362 R43 2.29347 0.00006 -0.00004 0.00002 -0.00002 2.29345 R44 1.86023 0.00001 -0.00001 0.00000 0.00000 1.86023 R45 2.89830 -0.00003 0.00002 -0.00010 -0.00008 2.89822 R46 2.07548 0.00000 0.00000 0.00001 0.00001 2.07549 R47 2.69827 0.00003 0.00003 0.00006 0.00009 2.69836 R48 2.87527 0.00000 -0.00004 0.00002 -0.00001 2.87526 R49 2.93469 0.00002 0.00008 0.00011 0.00018 2.93488 R50 2.06673 0.00001 -0.00001 0.00002 0.00001 2.06674 R51 2.69210 0.00003 0.00010 0.00008 0.00017 2.69228 R52 2.65502 -0.00003 -0.00002 -0.00009 -0.00010 2.65492 R53 2.90578 -0.00001 -0.00004 -0.00002 -0.00006 2.90572 R54 2.07535 0.00001 0.00001 0.00003 0.00004 2.07539 R55 2.67533 -0.00004 -0.00005 -0.00008 -0.00013 2.67519 R56 2.97543 0.00001 -0.00010 -0.00012 -0.00022 2.97521 R57 2.06530 0.00000 -0.00001 0.00002 0.00002 2.06532 R58 2.69993 0.00002 0.00003 0.00006 0.00009 2.70002 R59 2.05604 -0.00001 0.00000 -0.00003 -0.00004 2.05601 R60 2.70365 -0.00004 -0.00006 -0.00009 -0.00015 2.70350 R61 1.84267 0.00002 0.00004 0.00003 0.00007 1.84274 R62 1.84628 0.00001 -0.00002 0.00002 0.00001 1.84629 R63 2.52195 0.00002 0.00005 0.00004 0.00009 2.52204 R64 2.29743 0.00000 -0.00002 -0.00001 -0.00003 2.29740 R65 2.73114 -0.00001 0.00000 -0.00002 -0.00002 2.73113 R66 2.05828 0.00000 0.00000 0.00001 0.00001 2.05829 R67 2.06382 0.00000 0.00000 0.00002 0.00001 2.06383 R68 2.06377 0.00000 0.00001 0.00000 0.00001 2.06378 R69 2.95360 0.00001 0.00008 0.00003 0.00011 2.95372 R70 2.07209 0.00000 0.00000 0.00000 0.00000 2.07210 R71 2.66571 -0.00004 -0.00001 -0.00009 -0.00009 2.66562 R72 2.91383 0.00001 0.00002 0.00000 0.00003 2.91386 R73 2.93408 0.00002 -0.00009 0.00005 -0.00004 2.93404 R74 2.07055 0.00001 0.00000 0.00000 0.00000 2.07055 R75 2.73048 0.00007 0.00012 0.00024 0.00036 2.73084 R76 2.59805 -0.00002 -0.00003 0.00001 -0.00002 2.59803 R77 2.90028 0.00002 -0.00001 -0.00007 -0.00008 2.90021 R78 2.07703 -0.00002 0.00000 0.00000 0.00000 2.07703 R79 2.69234 0.00006 0.00006 0.00011 0.00017 2.69251 R80 2.89688 -0.00002 -0.00001 -0.00004 -0.00005 2.89683 R81 2.07026 0.00001 -0.00001 0.00003 0.00001 2.07027 R82 2.67988 0.00004 -0.00003 0.00003 0.00000 2.67988 R83 2.07137 0.00000 0.00000 0.00001 0.00002 2.07138 R84 1.84280 0.00005 -0.00010 0.00008 -0.00002 1.84279 R85 1.83642 0.00001 0.00006 0.00003 0.00010 1.83652 R86 1.84932 0.00001 0.00001 0.00002 0.00003 1.84935 R87 2.52325 0.00000 0.00006 0.00003 0.00009 2.52334 R88 2.30042 0.00000 -0.00002 0.00000 -0.00002 2.30041 R89 2.72359 0.00000 -0.00001 0.00000 -0.00001 2.72358 R90 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R91 2.06617 0.00000 0.00000 0.00001 0.00001 2.06618 R92 2.05856 0.00000 0.00000 0.00001 0.00001 2.05856 A1 2.16130 0.00001 0.00004 0.00012 0.00016 2.16146 A2 2.11036 -0.00003 -0.00008 -0.00014 -0.00022 2.11014 A3 2.01082 0.00002 0.00005 0.00002 0.00007 2.01090 A4 1.93800 -0.00001 -0.00018 -0.00021 -0.00038 1.93761 A5 1.95434 0.00001 -0.00001 0.00006 0.00005 1.95439 A6 1.87996 0.00008 0.00022 0.00054 0.00076 1.88072 A7 1.83445 0.00000 -0.00004 -0.00020 -0.00024 1.83421 A8 1.92916 -0.00002 0.00022 -0.00016 0.00006 1.92922 A9 1.92866 -0.00005 -0.00021 -0.00006 -0.00028 1.92838 A10 1.90343 -0.00002 0.00007 0.00004 0.00010 1.90353 A11 1.85849 0.00000 -0.00022 0.00002 -0.00020 1.85829 A12 1.95225 0.00003 -0.00005 0.00013 0.00007 1.95232 A13 1.87710 0.00000 0.00006 -0.00012 -0.00006 1.87703 A14 2.01012 0.00000 0.00004 0.00021 0.00025 2.01037 A15 1.85426 -0.00001 0.00009 -0.00031 -0.00022 1.85404 A16 1.90457 0.00002 -0.00014 -0.00016 -0.00031 1.90427 A17 1.89711 -0.00001 0.00006 0.00001 0.00006 1.89717 A18 1.96867 -0.00001 0.00005 0.00006 0.00010 1.96877 A19 1.91872 0.00000 0.00003 0.00003 0.00006 1.91879 A20 1.95010 -0.00001 0.00002 0.00003 0.00005 1.95015 A21 1.82247 0.00001 0.00000 0.00004 0.00005 1.82251 A22 2.15035 -0.00001 0.00005 0.00000 0.00005 2.15039 A23 2.06544 -0.00001 -0.00004 -0.00003 -0.00007 2.06538 A24 2.06739 0.00001 -0.00001 0.00003 0.00002 2.06741 A25 2.00714 0.00000 0.00000 0.00006 0.00006 2.00720 A26 2.04426 0.00007 0.00019 0.00015 0.00034 2.04460 A27 1.91521 0.00010 0.00012 0.00025 0.00037 1.91558 A28 1.88038 -0.00002 0.00004 -0.00003 0.00002 1.88039 A29 2.09133 0.00006 0.00004 0.00013 0.00016 2.09149 A30 2.10813 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-0.00001 0.00036 0.00023 0.00059 2.80630 D159 1.05122 0.00001 -0.00024 -0.00010 -0.00034 1.05088 D160 -3.08028 0.00000 -0.00032 -0.00015 -0.00047 -3.08075 D161 -1.04220 0.00000 -0.00028 -0.00013 -0.00041 -1.04261 D162 -2.19882 0.00000 -0.00065 -0.00097 -0.00162 -2.20044 D163 -0.16468 -0.00001 -0.00061 -0.00088 -0.00149 -0.16616 D164 1.93618 -0.00002 -0.00063 -0.00092 -0.00155 1.93463 D165 2.01700 0.00001 -0.00078 -0.00088 -0.00166 2.01534 D166 -2.23204 0.00000 -0.00074 -0.00079 -0.00153 -2.23356 D167 -0.13118 0.00000 -0.00076 -0.00083 -0.00159 -0.13277 D168 -0.03878 0.00000 -0.00079 -0.00096 -0.00175 -0.04053 D169 1.99537 -0.00001 -0.00075 -0.00087 -0.00162 1.99375 D170 -2.18696 -0.00001 -0.00077 -0.00091 -0.00168 -2.18864 D171 1.80984 0.00001 0.00081 0.00089 0.00170 1.81154 D172 -0.38088 0.00002 0.00093 0.00093 0.00186 -0.37901 D173 -2.45964 0.00001 0.00096 0.00094 0.00191 -2.45773 D174 2.74410 0.00001 0.00061 0.00085 0.00146 2.74556 D175 -1.45978 0.00003 0.00048 0.00091 0.00139 -1.45839 D176 0.65422 0.00002 0.00055 0.00092 0.00146 0.65568 D177 3.11356 -0.00001 -0.00017 -0.00013 -0.00030 3.11325 D178 0.02756 0.00000 -0.00013 0.00000 -0.00014 0.02743 D179 3.14157 0.00000 0.00001 -0.00016 -0.00015 3.14142 D180 -1.05285 0.00000 0.00002 -0.00021 -0.00019 -1.05304 D181 1.05599 0.00000 0.00002 -0.00019 -0.00018 1.05581 D182 -2.42971 0.00001 0.00057 0.00065 0.00123 -2.42849 D183 1.73553 0.00000 0.00062 0.00045 0.00107 1.73660 D184 -0.35142 0.00001 0.00059 0.00055 0.00114 -0.35028 D185 1.84379 0.00001 0.00054 0.00057 0.00110 1.84489 D186 -0.27415 0.00000 0.00058 0.00036 0.00094 -0.27321 D187 -2.36110 0.00001 0.00055 0.00046 0.00101 -2.36009 D188 -0.42828 0.00000 0.00051 0.00047 0.00098 -0.42730 D189 -2.54622 -0.00001 0.00056 0.00027 0.00083 -2.54540 D190 1.65001 -0.00001 0.00053 0.00037 0.00089 1.65090 D191 -0.83406 0.00001 -0.00040 -0.00012 -0.00052 -0.83458 D192 -2.87035 0.00000 -0.00051 -0.00016 -0.00067 -2.87102 D193 1.41297 -0.00001 -0.00040 -0.00024 -0.00064 1.41233 D194 2.36326 0.00000 -0.00039 -0.00027 -0.00066 2.36260 D195 -0.81285 -0.00001 -0.00076 -0.00020 -0.00096 -0.81381 D196 -1.89367 0.00000 -0.00033 -0.00041 -0.00074 -1.89441 D197 1.21341 -0.00001 -0.00071 -0.00034 -0.00104 1.21237 D198 0.10368 0.00001 -0.00040 -0.00025 -0.00065 0.10303 D199 -3.07242 0.00000 -0.00078 -0.00018 -0.00095 -3.07338 D200 1.74272 0.00000 0.00069 0.00110 0.00179 1.74450 D201 -0.35984 0.00000 0.00063 0.00110 0.00173 -0.35811 D202 -2.44182 0.00000 0.00065 0.00120 0.00184 -2.43998 D203 -0.32638 -0.00001 0.00081 0.00100 0.00181 -0.32456 D204 -2.42893 -0.00001 0.00074 0.00101 0.00175 -2.42718 D205 1.77228 0.00000 0.00076 0.00111 0.00187 1.77414 D206 -2.43624 0.00002 0.00085 0.00132 0.00217 -2.43407 D207 1.74439 0.00002 0.00078 0.00133 0.00211 1.74650 D208 -0.33759 0.00002 0.00080 0.00142 0.00222 -0.33537 D209 1.16984 0.00001 -0.00040 -0.00062 -0.00102 1.16882 D210 -0.92413 -0.00001 -0.00042 -0.00071 -0.00112 -0.92525 D211 -2.96432 -0.00003 -0.00036 -0.00082 -0.00118 -2.96550 D212 0.55634 -0.00002 -0.00075 -0.00027 -0.00103 0.55531 D213 2.68462 -0.00001 -0.00055 -0.00017 -0.00072 2.68389 D214 -1.55709 -0.00002 -0.00070 -0.00019 -0.00088 -1.55797 D215 -0.72255 0.00002 -0.00057 -0.00076 -0.00133 -0.72387 D216 1.31265 0.00003 -0.00055 -0.00072 -0.00127 1.31138 D217 -2.96589 0.00002 -0.00057 -0.00070 -0.00127 -2.96716 D218 1.37719 0.00000 -0.00044 -0.00078 -0.00122 1.37597 D219 -2.87080 0.00000 -0.00042 -0.00074 -0.00116 -2.87196 D220 -0.86614 0.00000 -0.00044 -0.00073 -0.00117 -0.86731 D221 -2.80678 -0.00003 -0.00062 -0.00092 -0.00154 -2.80832 D222 -0.77158 -0.00002 -0.00061 -0.00088 -0.00149 -0.77307 D223 1.23307 -0.00002 -0.00063 -0.00087 -0.00149 1.23158 D224 -2.81689 -0.00003 0.00085 -0.00195 -0.00110 -2.81800 D225 -0.70305 -0.00004 0.00093 -0.00190 -0.00097 -0.70401 D226 1.39182 -0.00003 0.00077 -0.00194 -0.00117 1.39065 D227 -1.05060 0.00001 -0.00007 0.00015 0.00008 -1.05052 D228 1.03914 0.00001 -0.00019 0.00010 -0.00009 1.03905 D229 3.12785 0.00001 -0.00012 0.00009 -0.00004 3.12781 D230 -3.08464 -0.00001 -0.00010 0.00005 -0.00006 -3.08470 D231 -0.99490 0.00000 -0.00022 0.00000 -0.00022 -0.99512 D232 1.09381 0.00000 -0.00016 -0.00001 -0.00017 1.09364 D233 1.16122 0.00000 -0.00016 0.00003 -0.00013 1.16109 D234 -3.03223 0.00000 -0.00028 -0.00002 -0.00029 -3.03252 D235 -0.94352 0.00001 -0.00021 -0.00003 -0.00024 -0.94376 D236 1.07991 0.00000 0.00004 -0.00012 -0.00008 1.07983 D237 -1.13438 -0.00001 0.00000 -0.00006 -0.00005 -1.13443 D238 3.09800 0.00000 -0.00001 -0.00006 -0.00007 3.09793 D239 3.10215 0.00000 -0.00011 0.00013 0.00002 3.10217 D240 -0.00455 0.00001 0.00026 0.00006 0.00032 -0.00423 D241 -0.98723 0.00000 0.00015 0.00031 0.00046 -0.98677 D242 1.12185 0.00000 0.00014 0.00031 0.00045 1.12229 D243 -3.07833 0.00000 0.00014 0.00029 0.00043 -3.07790 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.033339 0.001800 NO RMS Displacement 0.006681 0.001200 NO Predicted change in Energy=-1.005010D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:09:38 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.188316 -0.098738 -0.606789 2 6 0 5.842525 -0.407135 1.323961 3 6 0 6.598465 0.751580 1.982619 4 6 0 6.844163 1.853719 0.933138 5 6 0 7.300764 1.214856 -0.357111 6 1 0 7.579353 0.354000 2.281793 7 1 0 5.906241 2.398788 0.769295 8 1 0 7.744338 1.847395 -1.118226 9 1 0 5.671624 -1.219496 2.036457 10 8 0 6.592248 -0.998431 0.257262 11 8 0 4.615272 0.097050 0.844603 12 8 0 5.973342 1.179279 3.161164 13 1 0 5.010326 1.256445 3.014940 14 8 0 7.756568 2.846125 1.380372 15 1 0 8.603398 2.407759 1.565340 16 6 0 7.673491 -0.683055 -1.906856 17 8 0 8.059078 -1.976925 -1.959893 18 8 0 7.714838 -0.009974 -2.910859 19 6 0 8.445187 -2.736758 -0.804309 20 1 0 9.147655 -3.485235 -1.176506 21 1 0 8.942372 -2.112784 -0.056645 22 1 0 7.580273 -3.226873 -0.353669 23 6 0 2.201306 -0.118087 1.091433 24 6 0 1.262668 -0.343960 -1.138095 25 6 0 2.009532 -1.696549 -1.100329 26 6 0 3.463303 -1.421488 -0.693819 27 6 0 3.524535 -0.822877 0.749268 28 1 0 1.542400 -0.895580 1.499040 29 1 0 2.007022 -2.099669 -2.122194 30 1 0 4.024171 -2.365777 -0.706820 31 1 0 3.671589 -1.627758 1.475430 32 1 0 1.558305 0.193509 -2.039472 33 8 0 1.591943 0.487675 -0.051800 34 8 0 -0.159080 -0.479385 -1.281479 35 8 0 1.459752 -2.627161 -0.183540 36 1 0 0.645188 -2.992700 -0.589201 37 8 0 3.979126 -0.520319 -1.653726 38 1 0 4.605279 0.065405 -1.194144 39 6 0 2.309524 0.973672 2.161928 40 8 0 1.469358 1.996893 2.033722 41 8 0 3.069549 0.872576 3.102709 42 6 0 -2.151770 0.343191 -0.279569 43 6 0 -3.789255 -1.217677 -0.980190 44 6 0 -3.089918 -2.162458 0.034869 45 6 0 -1.557522 -2.112841 -0.081929 46 6 0 -0.989133 -0.645295 -0.126878 47 1 0 -2.727653 0.359198 0.655508 48 1 0 -3.405874 -3.188604 -0.196108 49 1 0 -1.163055 -2.627803 0.797664 50 1 0 -0.440467 -0.412467 0.783332 51 1 0 -3.997154 -1.738417 -1.919194 52 8 0 -2.975373 -0.109854 -1.354445 53 8 0 -4.980442 -0.763597 -0.389685 54 8 0 -3.409897 -1.828900 1.372936 55 1 0 -4.377882 -1.918446 1.449627 56 8 0 -1.130633 -2.848311 -1.230098 57 1 0 -0.901835 -2.176939 -1.902012 58 6 0 -1.657668 1.763174 -0.513114 59 8 0 -2.314712 2.399691 -1.484870 60 8 0 -0.789391 2.270964 0.169710 61 6 0 -1.908047 3.766070 -1.722310 62 1 0 -2.542806 4.116251 -2.535213 63 1 0 -2.058772 4.366945 -0.822876 64 1 0 -0.854844 3.798977 -2.009314 65 6 0 -7.416836 -0.744634 -0.304151 66 6 0 -7.154773 1.597746 0.113016 67 6 0 -6.215654 1.831651 -1.101065 68 6 0 -6.193209 0.604700 -2.022728 69 6 0 -6.147316 -0.697196 -1.214733 70 1 0 -8.152215 -1.390318 -0.798755 71 1 0 -5.198487 2.029822 -0.734782 72 1 0 -7.137397 0.605050 -2.578350 73 1 0 -6.146313 -1.555178 -1.896910 74 1 0 -6.570990 1.321412 0.998099 75 8 0 -8.055048 0.507832 -0.186816 76 8 0 -7.897155 2.711563 0.426709 77 1 0 -8.061218 3.181345 -0.411937 78 8 0 -6.695143 2.962402 -1.823280 79 1 0 -6.297648 2.913582 -2.708771 80 8 0 -5.172258 0.722224 -2.999937 81 1 0 -4.311701 0.765839 -2.535968 82 6 0 -7.118868 -1.432916 1.043100 83 8 0 -7.635711 -0.769434 2.080246 84 8 0 -6.512488 -2.484328 1.136430 85 1 0 0.924643 1.918793 1.217505 86 6 0 -7.443644 -1.376591 3.373187 87 1 0 -7.847520 -2.391455 3.379924 88 1 0 -6.379984 -1.410676 3.624048 89 1 0 -7.981548 -0.738056 4.072904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316857 0.0221658 0.0218450 Leave Link 202 at Thu Mar 27 14:09:38 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.1086701181 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 14:09:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 734 736 737 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:09:40 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:09:41 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000004 0.000195 0.000077 Rot= 1.000000 -0.000137 0.000038 -0.000032 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86119879555 Leave Link 401 at Thu Mar 27 14:09:46 2014, MaxMem= 1048576000 cpu: 43.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96998258429 DIIS: error= 1.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96998258429 IErMin= 1 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-05 BMatP= 8.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.339 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=1.11D-03 OVMax= 1.53D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.79D-05 CP: 1.00D+00 E= -2856.97010876479 Delta-E= -0.000126180499 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97010876479 IErMin= 2 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 8.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-01 0.106D+01 Coeff: -0.609D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.98D-04 DE=-1.26D-04 OVMax= 3.95D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96995654783 Delta-E= 0.000152216962 Rises=F Damp=F DIIS: error= 7.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96995654783 IErMin= 1 ErrMin= 7.81D-05 ErrMax= 7.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-06 BMatP= 8.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.98D-04 DE= 1.52D-04 OVMax= 7.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -2856.96995865890 Delta-E= -0.000002111072 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96995865890 IErMin= 2 ErrMin= 6.67D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-06 BMatP= 8.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D+00 0.532D+00 Coeff: 0.468D+00 0.532D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=6.38D-04 DE=-2.11D-06 OVMax= 9.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.36D-06 CP: 1.00D+00 9.75D-01 E= -2856.96996150829 Delta-E= -0.000002849389 Rises=F Damp=F DIIS: error= 5.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96996150829 IErMin= 3 ErrMin= 5.30D-05 ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 7.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01 0.405D+00 0.584D+00 Coeff: 0.106D-01 0.405D+00 0.584D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=3.33D-04 DE=-2.85D-06 OVMax= 4.58D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.20D-07 CP: 1.00D+00 9.95D-01 6.02D-01 E= -2856.96996394695 Delta-E= -0.000002438661 Rises=F Damp=F DIIS: error= 9.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96996394695 IErMin= 4 ErrMin= 9.52D-06 ErrMax= 9.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.249D+00 0.380D+00 0.377D+00 Coeff: -0.557D-02 0.249D+00 0.380D+00 0.377D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=5.28D-05 DE=-2.44D-06 OVMax= 5.82D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 9.95D-01 6.08D-01 4.23D-01 E= -2856.96996407447 Delta-E= -0.000000127517 Rises=F Damp=F DIIS: error= 8.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96996407447 IErMin= 5 ErrMin= 8.48D-07 ErrMax= 8.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.121D+00 0.185D+00 0.200D+00 0.497D+00 Coeff: -0.322D-02 0.121D+00 0.185D+00 0.200D+00 0.497D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=7.16D-06 DE=-1.28D-07 OVMax= 1.59D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.78D-08 CP: 1.00D+00 9.95D-01 6.09D-01 4.32D-01 7.11D-01 E= -2856.96996407629 Delta-E= -0.000000001821 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96996407629 IErMin= 6 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-03 0.303D-01 0.468D-01 0.555D-01 0.294D+00 0.574D+00 Coeff: -0.962D-03 0.303D-01 0.468D-01 0.555D-01 0.294D+00 0.574D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=3.39D-06 DE=-1.82D-09 OVMax= 7.65D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 9.95D-01 6.09D-01 4.33D-01 7.75D-01 CP: 7.35D-01 E= -2856.96996407629 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96996407629 IErMin= 7 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.217D-02 0.352D-02 0.681D-02 0.111D+00 0.351D+00 Coeff-Com: 0.526D+00 Coeff: -0.156D-03 0.217D-02 0.352D-02 0.681D-02 0.111D+00 0.351D+00 Coeff: 0.526D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.60D-09 MaxDP=1.28D-06 DE= 1.82D-12 OVMax= 2.08D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.31D-09 CP: 1.00D+00 9.95D-01 6.09D-01 4.34D-01 7.87D-01 CP: 7.79D-01 6.20D-01 E= -2856.96996407643 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96996407643 IErMin= 8 ErrMin= 2.67D-08 ErrMax= 2.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 5.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-04-0.224D-02-0.337D-02-0.254D-02 0.260D-01 0.124D+00 Coeff-Com: 0.277D+00 0.581D+00 Coeff: 0.218D-04-0.224D-02-0.337D-02-0.254D-02 0.260D-01 0.124D+00 Coeff: 0.277D+00 0.581D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=1.57D-07 DE=-1.44D-10 OVMax= 2.57D-07 SCF Done: E(RB3LYP) = -2856.96996408 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0086 KE= 2.832474983369D+03 PE=-2.223956912757D+04 EE= 8.776015510002D+03 Leave Link 502 at Thu Mar 27 14:12:41 2014, MaxMem= 1048576000 cpu: 1391.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 14:12:41 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 14:12:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 14:13:36 2014, MaxMem= 1048576000 cpu: 439.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73673959D+00-1.58002426D+00-3.57079561D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012789 -0.000051870 0.000025009 2 6 0.000062534 -0.000016593 -0.000006814 3 6 -0.000022470 -0.000022577 0.000042654 4 6 -0.000016004 -0.000033477 -0.000057415 5 6 0.000013405 0.000058436 0.000006560 6 1 0.000005287 -0.000000390 0.000001617 7 1 -0.000002488 -0.000010270 0.000003922 8 1 -0.000001706 -0.000007384 -0.000001249 9 1 -0.000005751 -0.000017470 -0.000012541 10 8 -0.000024331 0.000060723 -0.000013835 11 8 -0.000057607 -0.000016093 -0.000070574 12 8 0.000026145 0.000015286 -0.000028689 13 1 -0.000030179 -0.000012258 0.000014460 14 8 0.000021563 0.000020198 0.000020721 15 1 -0.000001758 -0.000006749 -0.000006293 16 6 -0.000030236 -0.000062431 0.000050860 17 8 0.000048168 0.000033852 0.000026924 18 8 -0.000001792 0.000011786 -0.000036604 19 6 -0.000031047 0.000009309 -0.000044613 20 1 -0.000003800 -0.000003188 -0.000002176 21 1 0.000004976 -0.000000072 0.000001043 22 1 0.000005734 -0.000002009 0.000006000 23 6 -0.000032939 -0.000005773 -0.000009335 24 6 0.000002976 0.000063944 0.000028240 25 6 0.000039172 -0.000029817 -0.000013673 26 6 -0.000024792 -0.000100961 -0.000015798 27 6 0.000021989 0.000057761 0.000080250 28 1 0.000011611 0.000008771 -0.000011828 29 1 -0.000005295 0.000003006 0.000004016 30 1 0.000008652 0.000021794 0.000002153 31 1 -0.000006152 -0.000012785 -0.000005285 32 1 -0.000006191 0.000002825 0.000005826 33 8 0.000020748 -0.000028834 -0.000000546 34 8 -0.000033782 -0.000025538 0.000034684 35 8 0.000003142 -0.000001110 0.000006910 36 1 -0.000010489 0.000004655 -0.000009922 37 8 -0.000001015 0.000057455 -0.000006772 38 1 0.000044540 0.000001485 -0.000001148 39 6 -0.000046526 0.000023949 -0.000069262 40 8 0.000035433 -0.000001915 0.000012866 41 8 0.000006544 0.000011148 0.000056143 42 6 0.000011118 -0.000005951 0.000004165 43 6 -0.000033454 0.000000671 0.000025034 44 6 -0.000004928 0.000004527 0.000030910 45 6 -0.000003109 -0.000024995 -0.000000828 46 6 0.000024145 0.000048421 -0.000043765 47 1 -0.000002258 -0.000001529 0.000000469 48 1 0.000004053 -0.000001824 -0.000005569 49 1 -0.000009474 -0.000001785 0.000001932 50 1 0.000001215 -0.000004624 0.000005165 51 1 -0.000003138 0.000013324 -0.000003543 52 8 0.000021438 -0.000010221 -0.000029968 53 8 -0.000000759 -0.000001718 -0.000020188 54 8 0.000027339 0.000002867 -0.000023880 55 1 -0.000008278 -0.000008310 0.000003737 56 8 -0.000005260 -0.000016993 0.000007332 57 1 0.000000983 0.000006275 -0.000001361 58 6 0.000001549 0.000003424 0.000030012 59 8 0.000001602 0.000010968 -0.000014507 60 8 0.000010372 0.000000892 -0.000003150 61 6 0.000003485 -0.000009734 -0.000001249 62 1 -0.000003072 0.000002232 0.000002889 63 1 -0.000002331 0.000002497 0.000000973 64 1 -0.000001442 -0.000000896 0.000001829 65 6 -0.000006441 0.000028353 -0.000002267 66 6 0.000015534 0.000002242 0.000055015 67 6 0.000003845 0.000069650 -0.000002232 68 6 -0.000051308 -0.000018156 0.000068458 69 6 0.000016638 0.000025435 -0.000001307 70 1 -0.000001035 0.000001384 0.000000669 71 1 -0.000023792 -0.000009249 -0.000010436 72 1 0.000004647 0.000005621 -0.000012175 73 1 -0.000000193 0.000000295 0.000003057 74 1 -0.000001602 -0.000004085 0.000002520 75 8 -0.000010809 -0.000039727 0.000012885 76 8 -0.000031490 -0.000045437 0.000062492 77 1 0.000041993 0.000013176 -0.000056785 78 8 0.000024225 -0.000058361 -0.000079183 79 1 0.000000523 0.000051728 0.000024687 80 8 0.000041220 -0.000021389 -0.000061981 81 1 -0.000007129 0.000020767 0.000012406 82 6 -0.000048044 0.000036618 0.000035916 83 8 0.000023123 -0.000019300 -0.000029906 84 8 0.000011125 -0.000022977 -0.000001067 85 1 -0.000005669 -0.000021176 -0.000000793 86 6 0.000000624 -0.000002197 0.000009699 87 1 -0.000000550 0.000000446 -0.000001398 88 1 0.000000451 0.000002068 -0.000001958 89 1 0.000000837 -0.000000068 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100961 RMS 0.000026073 Leave Link 716 at Thu Mar 27 14:13:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076174 RMS 0.000015524 Search for a local minimum. Step number 55 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15524D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.26D-06 DEPred=-1.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.3698D+00 5.7213D-02 Trust test= 1.25D+00 RLast= 1.91D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 -1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 1 ITU= -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00157 0.00215 0.00303 0.00370 0.00430 Eigenvalues --- 0.00470 0.00559 0.00603 0.00684 0.00726 Eigenvalues --- 0.00794 0.00834 0.00913 0.01036 0.01126 Eigenvalues --- 0.01188 0.01240 0.01259 0.01275 0.01348 Eigenvalues --- 0.01437 0.01461 0.01509 0.01530 0.01562 Eigenvalues --- 0.01571 0.01635 0.01725 0.01818 0.01965 Eigenvalues --- 0.02063 0.02190 0.02216 0.02224 0.02338 Eigenvalues --- 0.02363 0.02671 0.03044 0.03081 0.03178 Eigenvalues --- 0.03529 0.03616 0.03710 0.03789 0.03954 Eigenvalues --- 0.04034 0.04107 0.04274 0.04424 0.04512 Eigenvalues --- 0.04562 0.04592 0.04772 0.04780 0.04860 Eigenvalues --- 0.04894 0.05056 0.05068 0.05240 0.05255 Eigenvalues --- 0.05310 0.05315 0.05431 0.05442 0.05503 Eigenvalues --- 0.05578 0.05646 0.05677 0.05791 0.05902 Eigenvalues --- 0.05948 0.06187 0.06225 0.06445 0.06596 Eigenvalues --- 0.06615 0.06685 0.06796 0.06902 0.06951 Eigenvalues --- 0.07081 0.07194 0.07390 0.07508 0.07561 Eigenvalues --- 0.07659 0.07712 0.07758 0.07979 0.08342 Eigenvalues --- 0.08447 0.08889 0.09137 0.09321 0.09703 Eigenvalues --- 0.09902 0.10100 0.10231 0.10266 0.10274 Eigenvalues --- 0.10543 0.10696 0.10701 0.10720 0.11662 Eigenvalues --- 0.11886 0.12159 0.12985 0.13107 0.13349 Eigenvalues --- 0.14870 0.15735 0.15841 0.15887 0.15959 Eigenvalues --- 0.15983 0.15995 0.16000 0.16005 0.16011 Eigenvalues --- 0.16016 0.16027 0.16053 0.16088 0.16119 Eigenvalues --- 0.16159 0.16216 0.16381 0.16491 0.16586 Eigenvalues --- 0.17117 0.17342 0.17548 0.17798 0.18137 Eigenvalues --- 0.18682 0.18699 0.19008 0.19502 0.19542 Eigenvalues --- 0.19869 0.20032 0.20789 0.20915 0.21197 Eigenvalues --- 0.21793 0.22276 0.22872 0.23082 0.23612 Eigenvalues --- 0.23741 0.24069 0.24703 0.24973 0.25011 Eigenvalues --- 0.25031 0.25092 0.25137 0.25259 0.25531 Eigenvalues --- 0.25659 0.25817 0.26697 0.26738 0.26963 Eigenvalues --- 0.27111 0.27282 0.27469 0.27807 0.27967 Eigenvalues --- 0.28081 0.28286 0.28774 0.29336 0.29659 Eigenvalues --- 0.30320 0.30388 0.30453 0.30511 0.30536 Eigenvalues --- 0.30590 0.30659 0.30710 0.30763 0.30817 Eigenvalues --- 0.30838 0.30924 0.30939 0.31012 0.31050 Eigenvalues --- 0.31073 0.31116 0.31137 0.31517 0.31632 Eigenvalues --- 0.31714 0.31777 0.31801 0.31813 0.31897 Eigenvalues --- 0.31920 0.31956 0.31960 0.31972 0.32377 Eigenvalues --- 0.32417 0.33156 0.33393 0.33533 0.34298 Eigenvalues --- 0.35808 0.37498 0.37718 0.38477 0.39140 Eigenvalues --- 0.39778 0.40064 0.40430 0.40681 0.40872 Eigenvalues --- 0.41180 0.41540 0.41563 0.41940 0.42110 Eigenvalues --- 0.42288 0.43026 0.43211 0.43602 0.43741 Eigenvalues --- 0.43910 0.44138 0.44628 0.45406 0.45844 Eigenvalues --- 0.46452 0.47027 0.48366 0.50816 0.52064 Eigenvalues --- 0.52530 0.52601 0.53317 0.53374 0.53680 Eigenvalues --- 0.53754 0.53957 0.53986 0.54144 0.54258 Eigenvalues --- 0.54701 0.54997 0.55718 0.56011 0.61020 Eigenvalues --- 0.65165 0.69577 0.88665 0.89234 0.90450 Eigenvalues --- 0.90794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.56422372D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.52D-05 SmlDif= 1.00D-05 RMS Error= 0.4848800053D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.10859 0.14510 -0.25180 -0.08898 0.08709 Iteration 1 RMS(Cart)= 0.00555957 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 2.50D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53569 0.00003 -0.00001 0.00003 0.00002 2.53571 R2 2.61256 -0.00004 0.00002 -0.00007 -0.00005 2.61251 R3 2.84527 -0.00001 -0.00001 -0.00001 -0.00002 2.84525 R4 2.89560 -0.00002 -0.00001 -0.00001 -0.00002 2.89558 R5 2.06732 0.00001 0.00000 -0.00001 -0.00001 2.06731 R6 2.70539 -0.00004 0.00016 -0.00002 0.00014 2.70552 R7 2.66588 0.00001 -0.00016 0.00001 -0.00015 2.66573 R8 2.91318 0.00002 -0.00005 0.00004 -0.00002 2.91316 R9 2.07845 0.00000 0.00002 -0.00002 0.00000 2.07846 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3.12781 0.00000 -0.00012 -0.00009 -0.00022 3.12760 D230 -3.08470 -0.00001 -0.00019 -0.00016 -0.00035 -3.08505 D231 -0.99512 0.00000 -0.00025 -0.00012 -0.00038 -0.99550 D232 1.09364 0.00000 -0.00021 -0.00017 -0.00038 1.09326 D233 1.16109 0.00000 -0.00023 -0.00014 -0.00037 1.16072 D234 -3.03252 0.00000 -0.00029 -0.00010 -0.00039 -3.03291 D235 -0.94376 0.00000 -0.00025 -0.00015 -0.00040 -0.94415 D236 1.07983 -0.00001 -0.00006 -0.00040 -0.00046 1.07937 D237 -1.13443 -0.00002 -0.00007 -0.00039 -0.00047 -1.13489 D238 3.09793 -0.00001 -0.00010 -0.00039 -0.00049 3.09744 D239 3.10217 0.00001 0.00004 0.00012 0.00016 3.10233 D240 -0.00423 0.00000 0.00021 0.00010 0.00031 -0.00392 D241 -0.98677 0.00000 0.00008 0.00025 0.00033 -0.98644 D242 1.12229 0.00000 0.00007 0.00024 0.00031 1.12260 D243 -3.07790 0.00000 0.00007 0.00022 0.00030 -3.07760 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.025017 0.001800 NO RMS Displacement 0.005560 0.001200 NO Predicted change in Energy=-5.776495D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:13:37 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.188972 -0.094820 -0.604329 2 6 0 5.840625 -0.410772 1.323532 3 6 0 6.595106 0.746089 1.987075 4 6 0 6.841094 1.852087 0.941743 5 6 0 7.300157 1.217996 -0.349991 6 1 0 7.575935 0.348059 2.285846 7 1 0 5.902802 2.396685 0.778459 8 1 0 7.744801 1.853351 -1.108119 9 1 0 5.669684 -1.225789 2.032968 10 8 0 6.591739 -0.997847 0.255385 11 8 0 4.613610 0.094148 0.844567 12 8 0 5.968481 1.169071 3.166497 13 1 0 5.005730 1.247896 3.019192 14 8 0 7.751835 2.843869 1.393610 15 1 0 8.598801 2.405690 1.578392 16 6 0 7.677281 -0.674358 -1.905349 17 8 0 8.066054 -1.967129 -1.961575 18 8 0 7.718855 0.001745 -2.907319 19 6 0 8.450437 -2.730067 -0.807470 20 1 0 9.154046 -3.476981 -1.180608 21 1 0 8.945908 -2.107903 -0.057151 22 1 0 7.585069 -3.222040 -0.359775 23 6 0 2.199343 -0.120414 1.089490 24 6 0 1.262176 -0.344971 -1.140808 25 6 0 2.009281 -1.697463 -1.103735 26 6 0 3.462644 -1.422378 -0.695972 27 6 0 3.522614 -0.825338 0.747781 28 1 0 1.540085 -0.897925 1.496438 29 1 0 2.007386 -2.099781 -2.125902 30 1 0 4.024039 -2.366353 -0.709569 31 1 0 3.668951 -1.630972 1.473237 32 1 0 1.557858 0.193308 -2.041669 33 8 0 1.590777 0.485837 -0.053840 34 8 0 -0.159562 -0.481020 -1.284663 35 8 0 1.458933 -2.628743 -0.187959 36 1 0 0.644403 -2.993793 -0.594119 37 8 0 3.978559 -0.519618 -1.654374 38 1 0 4.605647 0.064507 -1.193987 39 6 0 2.306724 0.971040 2.160425 40 8 0 1.467586 1.994929 2.031044 41 8 0 3.064875 0.869000 3.102613 42 6 0 -2.152487 0.341716 -0.283299 43 6 0 -3.790631 -1.219442 -0.980997 44 6 0 -3.090217 -2.163885 0.033738 45 6 0 -1.557975 -2.114244 -0.084775 46 6 0 -0.989817 -0.646634 -0.130194 47 1 0 -2.728059 0.358543 0.651947 48 1 0 -3.406362 -3.190123 -0.196605 49 1 0 -1.162497 -2.629211 0.794349 50 1 0 -0.441345 -0.413451 0.780024 51 1 0 -4.000227 -1.740697 -1.919323 52 8 0 -2.976619 -0.112348 -1.357382 53 8 0 -4.980581 -0.764214 -0.388988 54 8 0 -3.408609 -1.829934 1.372026 55 1 0 -4.376530 -1.919380 1.450012 56 8 0 -1.132362 -2.849637 -1.233496 57 1 0 -0.903603 -2.178184 -1.905339 58 6 0 -1.658438 1.761536 -0.518017 59 8 0 -2.315660 2.397253 -1.490231 60 8 0 -0.790108 2.269861 0.164302 61 6 0 -1.909178 3.763494 -1.728703 62 1 0 -2.543923 4.112978 -2.541911 63 1 0 -2.060071 4.365062 -0.829762 64 1 0 -0.855962 3.796358 -2.015648 65 6 0 -7.416698 -0.742733 -0.298733 66 6 0 -7.152305 1.600466 0.113496 67 6 0 -6.215044 1.831186 -1.102653 68 6 0 -6.195204 0.602505 -2.022051 69 6 0 -6.148894 -0.698005 -1.211921 70 1 0 -8.153557 -1.388823 -0.790581 71 1 0 -5.197101 2.029133 -0.738513 72 1 0 -7.140291 0.602594 -2.576124 73 1 0 -6.150008 -1.557136 -1.892647 74 1 0 -6.567331 1.325586 0.998237 75 8 0 -8.053782 0.510359 -0.182539 76 8 0 -7.893696 2.715305 0.425772 77 1 0 -8.057290 3.184075 -0.413553 78 8 0 -6.694613 2.960984 -1.826374 79 1 0 -6.298201 2.910276 -2.712256 80 8 0 -5.175709 0.717609 -3.001154 81 1 0 -4.314466 0.761832 -2.538494 82 6 0 -7.116548 -1.428832 1.049189 83 8 0 -7.629723 -0.762474 2.086305 84 8 0 -6.511795 -2.481130 1.143069 85 1 0 0.924074 1.917076 1.213997 86 6 0 -7.435240 -1.367342 3.379954 87 1 0 -7.840322 -2.381695 3.389676 88 1 0 -6.371001 -1.402227 3.628221 89 1 0 -7.970616 -0.726793 4.079762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316582 0.0221664 0.0218522 Leave Link 202 at Thu Mar 27 14:13:37 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.2501344756 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 14:13:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 734 736 738 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:13:39 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:13:39 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000242 0.000020 0.000126 Rot= 1.000000 -0.000124 0.000028 -0.000018 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86119563619 Leave Link 401 at Thu Mar 27 14:13:45 2014, MaxMem= 1048576000 cpu: 43.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.97003584240 DIIS: error= 1.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97003584240 IErMin= 1 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-05 BMatP= 5.72D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.339 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=1.10D-03 OVMax= 9.13D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.58D-05 CP: 1.00D+00 E= -2856.97010567051 Delta-E= -0.000069828106 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97010567051 IErMin= 2 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-07 BMatP= 5.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-01 0.106D+01 Coeff: -0.579D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=1.50D-04 DE=-6.98D-05 OVMax= 2.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96995775740 Delta-E= 0.000147913104 Rises=F Damp=F DIIS: error= 7.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96995775740 IErMin= 1 ErrMin= 7.93D-05 ErrMax= 7.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 7.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=1.50D-04 DE= 1.48D-04 OVMax= 5.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 E= -2856.96996168085 Delta-E= -0.000003923447 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96996168085 IErMin= 2 ErrMin= 4.66D-05 ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-06 BMatP= 7.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D+00 0.622D+00 Coeff: 0.378D+00 0.622D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=5.13D-04 DE=-3.92D-06 OVMax= 7.96D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.79D-06 CP: 1.00D+00 9.88D-01 E= -2856.96996211229 Delta-E= -0.000000431437 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96996211229 IErMin= 2 ErrMin= 4.66D-05 ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 4.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02 0.479D+00 0.518D+00 Coeff: 0.312D-02 0.479D+00 0.518D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.18D-04 DE=-4.31D-07 OVMax= 4.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.85D-07 CP: 1.00D+00 1.00D+00 5.24D-01 E= -2856.96996462498 Delta-E= -0.000002512692 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96996462498 IErMin= 4 ErrMin= 8.88D-06 ErrMax= 8.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-02 0.302D+00 0.341D+00 0.363D+00 Coeff: -0.590D-02 0.302D+00 0.341D+00 0.363D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=5.22D-05 DE=-2.51D-06 OVMax= 5.98D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.00D+00 5.32D-01 4.14D-01 E= -2856.96996471506 Delta-E= -0.000000090080 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96996471506 IErMin= 5 ErrMin= 6.37D-07 ErrMax= 6.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-02 0.133D+00 0.151D+00 0.179D+00 0.540D+00 Coeff: -0.298D-02 0.133D+00 0.151D+00 0.179D+00 0.540D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=5.69D-06 DE=-9.01D-08 OVMax= 1.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 1.00D+00 1.00D+00 5.33D-01 4.30D-01 7.86D-01 E= -2856.96996471597 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96996471597 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-03 0.264D-01 0.304D-01 0.433D-01 0.333D+00 0.567D+00 Coeff: -0.734D-03 0.264D-01 0.304D-01 0.433D-01 0.333D+00 0.567D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=2.97D-06 DE=-9.15D-10 OVMax= 6.84D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.00D+00 5.33D-01 4.32D-01 8.47D-01 CP: 6.98D-01 E= -2856.96996471623 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96996471623 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-04 0.353D-03 0.624D-03 0.502D-02 0.135D+00 0.340D+00 Coeff-Com: 0.519D+00 Coeff: -0.984D-04 0.353D-03 0.624D-03 0.502D-02 0.135D+00 0.340D+00 Coeff: 0.519D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=1.17D-06 DE=-2.55D-10 OVMax= 2.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.78D-09 CP: 1.00D+00 1.00D+00 5.33D-01 4.33D-01 8.59D-01 CP: 7.36D-01 5.92D-01 E= -2856.96996471669 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96996471669 IErMin= 8 ErrMin= 2.45D-08 ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-04-0.290D-02-0.321D-02-0.219D-02 0.384D-01 0.129D+00 Coeff-Com: 0.296D+00 0.545D+00 Coeff: 0.274D-04-0.290D-02-0.321D-02-0.219D-02 0.384D-01 0.129D+00 Coeff: 0.296D+00 0.545D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.46D-09 MaxDP=1.69D-07 DE=-4.60D-10 OVMax= 3.32D-07 SCF Done: E(RB3LYP) = -2856.96996472 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0086 KE= 2.832475367308D+03 PE=-2.223984953256D+04 EE= 8.776154066056D+03 Leave Link 502 at Thu Mar 27 14:16:39 2014, MaxMem= 1048576000 cpu: 1385.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 14:16:39 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 14:16:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 14:17:34 2014, MaxMem= 1048576000 cpu: 437.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73329463D+00-1.58140306D+00-3.60767066D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014168 -0.000031448 0.000009354 2 6 0.000094231 -0.000043357 -0.000027681 3 6 -0.000023042 -0.000028232 0.000037463 4 6 -0.000022796 -0.000036707 -0.000061786 5 6 0.000020724 0.000043103 0.000021704 6 1 0.000005023 0.000009533 0.000007845 7 1 -0.000003626 -0.000005042 0.000001612 8 1 -0.000003471 -0.000000373 -0.000002633 9 1 -0.000015466 -0.000014661 -0.000008511 10 8 -0.000006843 0.000041800 0.000024824 11 8 -0.000104567 0.000019886 0.000013737 12 8 0.000027769 0.000012266 -0.000022611 13 1 -0.000011095 -0.000012100 0.000007801 14 8 0.000029904 0.000024102 0.000021623 15 1 -0.000001065 -0.000003451 -0.000004769 16 6 -0.000005881 -0.000060133 0.000040381 17 8 0.000025972 0.000019950 0.000027752 18 8 -0.000009986 0.000014656 -0.000035513 19 6 -0.000022657 0.000023336 -0.000046698 20 1 0.000001850 -0.000007508 0.000001739 21 1 0.000004192 0.000002149 0.000005083 22 1 -0.000005206 -0.000002225 0.000003448 23 6 -0.000026618 -0.000012968 -0.000008304 24 6 -0.000039407 0.000017304 0.000002927 25 6 0.000010578 -0.000018205 -0.000013200 26 6 -0.000038758 -0.000066921 -0.000019826 27 6 0.000068363 0.000072504 0.000040186 28 1 0.000006111 -0.000001746 -0.000006066 29 1 -0.000000021 -0.000002526 -0.000001950 30 1 0.000009821 0.000019962 -0.000011760 31 1 -0.000011487 -0.000007729 0.000006567 32 1 -0.000003987 0.000004023 -0.000000017 33 8 0.000021798 0.000014508 -0.000006533 34 8 -0.000006943 -0.000020246 0.000033843 35 8 0.000027701 -0.000005578 -0.000000071 36 1 -0.000017258 0.000001320 -0.000003091 37 8 0.000004152 0.000017144 -0.000004137 38 1 0.000013270 -0.000010150 -0.000012465 39 6 -0.000050970 -0.000005905 -0.000042883 40 8 0.000024358 -0.000003380 0.000001236 41 8 0.000036404 0.000008909 0.000033569 42 6 -0.000004418 -0.000005555 0.000007206 43 6 -0.000009412 0.000003745 -0.000001937 44 6 0.000007827 0.000001348 0.000004824 45 6 -0.000007723 -0.000017458 -0.000002894 46 6 0.000025575 0.000037307 -0.000041709 47 1 0.000002836 -0.000004602 0.000008359 48 1 0.000001320 -0.000003346 -0.000003532 49 1 -0.000005484 -0.000006886 0.000004845 50 1 -0.000001321 -0.000003724 0.000010242 51 1 -0.000005057 0.000007275 -0.000004853 52 8 0.000008801 -0.000014555 -0.000008228 53 8 -0.000002504 0.000013730 0.000015946 54 8 -0.000005655 0.000008954 -0.000005533 55 1 0.000007479 -0.000004300 0.000004126 56 8 0.000015994 0.000012597 0.000011801 57 1 -0.000007264 0.000000653 -0.000007786 58 6 -0.000028976 -0.000013561 -0.000000674 59 8 0.000010699 0.000007088 -0.000001725 60 8 0.000022877 0.000010572 0.000005418 61 6 0.000003653 -0.000004661 -0.000001287 62 1 -0.000004994 0.000001012 -0.000000923 63 1 -0.000001093 0.000002501 0.000004286 64 1 0.000001800 -0.000001983 0.000000950 65 6 0.000008352 0.000008765 0.000003559 66 6 -0.000032650 -0.000041658 0.000024167 67 6 0.000010517 0.000058222 -0.000025310 68 6 -0.000034970 0.000002936 0.000066705 69 6 -0.000007924 0.000009497 -0.000008256 70 1 0.000002812 -0.000004008 -0.000007679 71 1 -0.000008900 -0.000007041 0.000002437 72 1 -0.000000713 0.000005602 -0.000010323 73 1 -0.000002491 -0.000002456 0.000000333 74 1 0.000004791 0.000001619 0.000002679 75 8 0.000011434 0.000002436 0.000015919 76 8 -0.000003945 -0.000015852 0.000052157 77 1 0.000012043 0.000012403 -0.000042427 78 8 0.000024122 -0.000064245 -0.000052290 79 1 -0.000006143 0.000046504 0.000032102 80 8 0.000035731 -0.000027874 -0.000044757 81 1 -0.000008860 0.000015027 -0.000000956 82 6 -0.000076270 0.000053641 0.000019638 83 8 0.000028903 -0.000017073 -0.000033214 84 8 0.000038598 -0.000023769 -0.000005883 85 1 -0.000009080 -0.000004376 -0.000000379 86 6 0.000003762 -0.000004496 0.000015319 87 1 -0.000002756 -0.000000961 -0.000003003 88 1 0.000002628 0.000001519 -0.000000502 89 1 -0.000000854 0.000003623 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104567 RMS 0.000023346 Leave Link 716 at Thu Mar 27 14:17:34 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000073787 RMS 0.000012075 Search for a local minimum. Step number 56 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12075D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -6.40D-07 DEPred=-5.78D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.38D-02 DXMaxT set to 8.14D-01 ITU= 0 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 -1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 0 ITU= 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00142 0.00216 0.00302 0.00368 0.00403 Eigenvalues --- 0.00468 0.00568 0.00609 0.00701 0.00724 Eigenvalues --- 0.00776 0.00833 0.00917 0.01019 0.01089 Eigenvalues --- 0.01197 0.01215 0.01251 0.01280 0.01346 Eigenvalues --- 0.01436 0.01467 0.01509 0.01532 0.01565 Eigenvalues --- 0.01581 0.01635 0.01721 0.01823 0.01982 Eigenvalues --- 0.02048 0.02191 0.02216 0.02232 0.02316 Eigenvalues --- 0.02365 0.02660 0.03046 0.03081 0.03178 Eigenvalues --- 0.03547 0.03615 0.03758 0.03795 0.03958 Eigenvalues --- 0.04041 0.04106 0.04278 0.04436 0.04507 Eigenvalues --- 0.04566 0.04611 0.04773 0.04807 0.04860 Eigenvalues --- 0.04885 0.05057 0.05066 0.05231 0.05249 Eigenvalues --- 0.05314 0.05324 0.05440 0.05448 0.05505 Eigenvalues --- 0.05592 0.05667 0.05707 0.05815 0.05925 Eigenvalues --- 0.05995 0.06195 0.06317 0.06447 0.06597 Eigenvalues --- 0.06632 0.06694 0.06813 0.06911 0.06953 Eigenvalues --- 0.07071 0.07198 0.07388 0.07541 0.07562 Eigenvalues --- 0.07656 0.07717 0.07755 0.07993 0.08332 Eigenvalues --- 0.08468 0.08922 0.09142 0.09327 0.09705 Eigenvalues --- 0.09927 0.10108 0.10232 0.10268 0.10276 Eigenvalues --- 0.10542 0.10696 0.10703 0.10718 0.11664 Eigenvalues --- 0.11961 0.12224 0.12971 0.13124 0.13329 Eigenvalues --- 0.14863 0.15739 0.15808 0.15908 0.15973 Eigenvalues --- 0.15987 0.15995 0.16001 0.16006 0.16014 Eigenvalues --- 0.16020 0.16028 0.16069 0.16087 0.16121 Eigenvalues --- 0.16159 0.16228 0.16406 0.16501 0.16620 Eigenvalues --- 0.17112 0.17355 0.17532 0.17882 0.18149 Eigenvalues --- 0.18642 0.18748 0.19054 0.19409 0.19566 Eigenvalues --- 0.19869 0.20114 0.20442 0.20828 0.21508 Eigenvalues --- 0.21949 0.22326 0.22862 0.23147 0.23656 Eigenvalues --- 0.23800 0.24072 0.24732 0.24958 0.25007 Eigenvalues --- 0.25039 0.25090 0.25190 0.25299 0.25455 Eigenvalues --- 0.25705 0.25894 0.26695 0.26741 0.26988 Eigenvalues --- 0.27118 0.27333 0.27478 0.27757 0.27966 Eigenvalues --- 0.28123 0.28279 0.28906 0.29218 0.29674 Eigenvalues --- 0.30321 0.30405 0.30481 0.30513 0.30587 Eigenvalues --- 0.30655 0.30703 0.30739 0.30782 0.30809 Eigenvalues --- 0.30864 0.30921 0.30958 0.31012 0.31059 Eigenvalues --- 0.31074 0.31094 0.31144 0.31509 0.31625 Eigenvalues --- 0.31702 0.31775 0.31801 0.31821 0.31896 Eigenvalues --- 0.31913 0.31950 0.31958 0.31996 0.32340 Eigenvalues --- 0.32422 0.33337 0.33469 0.33598 0.34310 Eigenvalues --- 0.36111 0.37545 0.37965 0.38604 0.39611 Eigenvalues --- 0.39884 0.40247 0.40664 0.40736 0.40872 Eigenvalues --- 0.41303 0.41565 0.41662 0.41957 0.42100 Eigenvalues --- 0.42817 0.43040 0.43293 0.43652 0.43742 Eigenvalues --- 0.43934 0.44344 0.44617 0.45614 0.45926 Eigenvalues --- 0.46257 0.47071 0.48333 0.50719 0.52010 Eigenvalues --- 0.52500 0.52706 0.53307 0.53390 0.53730 Eigenvalues --- 0.53807 0.53951 0.53982 0.54168 0.54254 Eigenvalues --- 0.54513 0.55050 0.55400 0.56781 0.61194 Eigenvalues --- 0.65012 0.69557 0.88662 0.89244 0.90404 Eigenvalues --- 0.90815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.41259494D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.29D-06 SmlDif= 1.00D-05 RMS Error= 0.3455394135D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.28053 -0.07800 -0.32785 0.03339 0.09193 Iteration 1 RMS(Cart)= 0.00409999 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.95D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53571 0.00002 0.00002 0.00000 0.00002 2.53573 R2 2.61251 -0.00002 -0.00005 0.00000 -0.00005 2.61246 R3 2.84525 0.00000 -0.00002 -0.00002 -0.00003 2.84522 R4 2.89558 0.00000 0.00001 0.00000 0.00002 2.89559 R5 2.06731 0.00001 -0.00001 0.00002 0.00001 2.06732 R6 2.70552 -0.00005 0.00003 -0.00006 -0.00002 2.70550 R7 2.66573 0.00007 -0.00001 0.00011 0.00010 2.66583 R8 2.91316 0.00002 0.00001 0.00005 0.00006 2.91321 R9 2.07846 0.00000 0.00001 0.00000 0.00002 2.07847 R10 2.64738 -0.00002 0.00000 -0.00005 -0.00006 2.64732 R11 2.85429 -0.00003 -0.00002 -0.00005 -0.00007 2.85422 R12 2.07323 0.00000 -0.00001 0.00002 0.00001 2.07324 R13 2.68399 0.00004 -0.00001 0.00005 0.00004 2.68403 R14 2.04941 0.00000 -0.00001 0.00000 0.00000 2.04941 R15 2.70244 -0.00004 0.00006 -0.00009 -0.00004 2.70240 R16 1.84653 0.00001 0.00003 0.00002 0.00005 1.84657 R17 1.83556 0.00000 0.00000 0.00000 0.00000 1.83556 R18 2.55327 -0.00004 -0.00001 -0.00003 -0.00005 2.55323 R19 2.28554 0.00004 0.00002 0.00003 0.00004 2.28559 R20 2.71344 -0.00004 -0.00002 -0.00006 -0.00008 2.71336 R21 2.06333 0.00001 -0.00001 0.00001 0.00000 2.06334 R22 2.06626 0.00001 0.00001 0.00003 0.00003 2.06629 R23 2.06260 0.00001 -0.00001 0.00001 0.00001 2.06261 R24 2.90596 0.00000 -0.00004 0.00004 0.00000 2.90596 R25 2.07419 0.00000 -0.00002 0.00001 -0.00001 2.07418 R26 2.70244 -0.00001 -0.00008 0.00002 -0.00006 2.70238 R27 2.89671 -0.00001 0.00001 0.00000 0.00001 2.89672 R28 2.92070 0.00003 0.00004 0.00007 0.00012 2.92081 R29 2.06034 0.00000 -0.00001 -0.00001 -0.00001 2.06033 R30 2.65889 -0.00001 -0.00007 -0.00006 -0.00012 2.65877 R31 2.71262 -0.00002 0.00004 0.00005 0.00009 2.71272 R32 2.89949 0.00000 -0.00005 0.00002 -0.00002 2.89946 R33 2.07585 0.00000 -0.00001 0.00001 0.00000 2.07585 R34 2.67836 0.00000 0.00000 0.00001 0.00001 2.67837 R35 2.95455 0.00007 0.00006 0.00005 0.00012 2.95467 R36 2.07564 -0.00001 -0.00001 0.00000 -0.00001 2.07563 R37 2.67226 0.00002 0.00002 0.00004 0.00006 2.67232 R38 2.06728 0.00001 -0.00002 0.00004 0.00002 2.06730 R39 2.70538 -0.00003 -0.00002 -0.00007 -0.00008 2.70530 R40 1.85317 0.00001 0.00000 0.00002 0.00002 1.85319 R41 1.83838 0.00000 0.00002 -0.00001 0.00001 1.83839 R42 2.51358 -0.00001 -0.00004 0.00001 -0.00003 2.51355 R43 2.29345 0.00005 0.00003 0.00001 0.00004 2.29349 R44 1.86023 0.00001 0.00001 0.00000 0.00001 1.86025 R45 2.89818 -0.00001 -0.00004 0.00001 -0.00003 2.89814 R46 2.07548 0.00001 0.00000 0.00002 0.00002 2.07550 R47 2.69842 0.00001 0.00003 0.00001 0.00004 2.69846 R48 2.87528 0.00000 0.00002 -0.00002 -0.00001 2.87527 R49 2.93501 0.00001 0.00004 0.00009 0.00013 2.93514 R50 2.06672 0.00000 0.00000 0.00000 0.00000 2.06671 R51 2.69241 -0.00001 0.00004 0.00001 0.00005 2.69245 R52 2.65484 0.00001 -0.00004 0.00002 -0.00002 2.65482 R53 2.90568 0.00000 0.00001 -0.00002 -0.00001 2.90567 R54 2.07541 0.00000 0.00001 0.00002 0.00002 2.07543 R55 2.67509 0.00000 -0.00004 -0.00001 -0.00005 2.67504 R56 2.97519 0.00000 0.00002 -0.00003 -0.00001 2.97518 R57 2.06530 0.00001 -0.00001 0.00001 0.00001 2.06531 R58 2.70007 -0.00001 0.00001 0.00000 0.00001 2.70008 R59 2.05598 0.00001 -0.00002 0.00002 0.00001 2.05598 R60 2.70340 0.00001 -0.00005 0.00000 -0.00005 2.70336 R61 1.84280 -0.00001 0.00002 0.00000 0.00003 1.84283 R62 1.84628 0.00000 0.00001 -0.00001 0.00000 1.84628 R63 2.52211 0.00000 0.00003 0.00002 0.00005 2.52217 R64 2.29736 0.00002 -0.00002 0.00001 0.00000 2.29735 R65 2.73110 -0.00001 -0.00002 -0.00001 -0.00003 2.73108 R66 2.05828 0.00000 0.00000 0.00001 0.00001 2.05830 R67 2.06383 0.00000 0.00000 0.00001 0.00001 2.06384 R68 2.06377 0.00000 -0.00001 0.00001 0.00000 2.06377 R69 2.95380 -0.00001 0.00001 -0.00003 -0.00002 2.95379 R70 2.07208 0.00000 -0.00001 0.00002 0.00001 2.07210 R71 2.66553 -0.00002 -0.00005 -0.00001 -0.00006 2.66547 R72 2.91393 -0.00001 0.00002 -0.00005 -0.00003 2.91390 R73 2.93408 0.00005 0.00004 0.00006 0.00010 2.93418 R74 2.07054 0.00000 0.00000 0.00001 0.00001 2.07055 R75 2.73105 -0.00002 0.00010 -0.00002 0.00007 2.73113 R76 2.59797 -0.00001 0.00000 0.00001 0.00001 2.59799 R77 2.90019 0.00000 0.00000 -0.00001 -0.00001 2.90018 R78 2.07697 -0.00001 -0.00003 0.00000 -0.00003 2.07695 R79 2.69258 -0.00001 0.00002 -0.00006 -0.00004 2.69254 R80 2.89676 -0.00001 -0.00004 -0.00005 -0.00009 2.89668 R81 2.07025 0.00001 0.00000 0.00000 0.00000 2.07026 R82 2.67999 0.00005 0.00007 0.00008 0.00016 2.68015 R83 2.07138 0.00000 0.00000 0.00002 0.00001 2.07139 R84 1.84282 0.00004 0.00005 0.00001 0.00006 1.84288 R85 1.83654 -0.00003 0.00000 -0.00003 -0.00004 1.83650 R86 1.84938 -0.00001 0.00001 -0.00001 -0.00001 1.84937 R87 2.52333 -0.00004 -0.00002 -0.00004 -0.00006 2.52327 R88 2.30040 0.00004 0.00001 0.00004 0.00005 2.30045 R89 2.72358 0.00001 0.00000 0.00002 0.00002 2.72360 R90 2.06413 0.00000 0.00000 0.00001 0.00000 2.06413 R91 2.06617 0.00000 0.00000 0.00001 0.00000 2.06617 R92 2.05855 0.00000 0.00000 0.00001 0.00001 2.05856 A1 2.16155 0.00000 0.00004 0.00003 0.00007 2.16162 A2 2.11005 0.00001 -0.00004 0.00003 -0.00001 2.11004 A3 2.01090 -0.00001 0.00000 -0.00005 -0.00005 2.01085 A4 1.93755 0.00001 0.00000 0.00008 0.00007 1.93763 A5 1.95449 0.00000 0.00006 -0.00005 0.00001 1.95450 A6 1.88083 0.00000 0.00013 0.00000 0.00013 1.88096 A7 1.83414 0.00000 -0.00009 0.00001 -0.00008 1.83406 A8 1.92937 -0.00001 -0.00005 0.00002 -0.00003 1.92934 A9 1.92815 0.00000 -0.00006 -0.00005 -0.00012 1.92803 A10 1.90350 -0.00001 0.00000 -0.00004 -0.00004 1.90345 A11 1.85825 0.00001 -0.00001 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3.11314 0.00001 -0.00010 0.00020 0.00010 3.11323 D178 0.02731 0.00000 -0.00004 -0.00003 -0.00007 0.02725 D179 3.14129 0.00000 -0.00007 0.00001 -0.00006 3.14123 D180 -1.05321 0.00000 -0.00010 0.00001 -0.00009 -1.05331 D181 1.05565 0.00000 -0.00009 0.00001 -0.00008 1.05557 D182 -2.42808 0.00001 0.00011 0.00002 0.00013 -2.42795 D183 1.73688 0.00000 0.00003 0.00009 0.00012 1.73700 D184 -0.34997 0.00000 0.00006 0.00002 0.00008 -0.34989 D185 1.84529 0.00001 0.00008 -0.00009 -0.00001 1.84527 D186 -0.27294 0.00000 0.00000 -0.00003 -0.00002 -0.27296 D187 -2.35979 0.00000 0.00003 -0.00009 -0.00007 -2.35985 D188 -0.42705 0.00001 0.00003 0.00006 0.00009 -0.42696 D189 -2.54527 0.00000 -0.00005 0.00012 0.00008 -2.54519 D190 1.65106 0.00000 -0.00002 0.00006 0.00004 1.65110 D191 -0.83461 0.00000 0.00010 0.00007 0.00017 -0.83444 D192 -2.87113 0.00000 0.00007 0.00000 0.00006 -2.87107 D193 1.41235 -0.00001 0.00006 -0.00011 -0.00004 1.41231 D194 2.36163 -0.00001 -0.00027 -0.00068 -0.00095 2.36068 D195 -0.81492 0.00001 -0.00027 -0.00036 -0.00063 -0.81555 D196 -1.89542 -0.00002 -0.00032 -0.00067 -0.00099 -1.89641 D197 1.21122 0.00001 -0.00031 -0.00036 -0.00067 1.21054 D198 0.10194 -0.00001 -0.00029 -0.00056 -0.00085 0.10109 D199 -3.07460 0.00001 -0.00028 -0.00025 -0.00054 -3.07514 D200 1.74479 0.00000 0.00007 0.00005 0.00012 1.74490 D201 -0.35782 0.00000 0.00012 0.00008 0.00021 -0.35761 D202 -2.43969 0.00000 0.00014 0.00006 0.00020 -2.43949 D203 -0.32418 0.00000 0.00007 0.00008 0.00015 -0.32402 D204 -2.42678 0.00000 0.00013 0.00011 0.00024 -2.42654 D205 1.77453 0.00000 0.00015 0.00009 0.00024 1.77477 D206 -2.43344 -0.00001 0.00023 0.00000 0.00023 -2.43321 D207 1.74714 0.00000 0.00029 0.00004 0.00032 1.74746 D208 -0.33473 0.00000 0.00030 0.00001 0.00032 -0.33442 D209 1.16846 0.00000 -0.00013 -0.00012 -0.00025 1.16821 D210 -0.92565 -0.00001 -0.00015 -0.00009 -0.00024 -0.92589 D211 -2.96602 -0.00001 -0.00026 -0.00007 -0.00033 -2.96635 D212 0.55334 0.00000 -0.00078 -0.00012 -0.00089 0.55245 D213 2.68220 -0.00001 -0.00070 -0.00016 -0.00086 2.68133 D214 -1.55978 -0.00001 -0.00071 -0.00018 -0.00089 -1.56067 D215 -0.72400 0.00001 0.00003 -0.00005 -0.00002 -0.72402 D216 1.31140 0.00001 0.00013 0.00000 0.00013 1.31153 D217 -2.96719 0.00001 0.00010 0.00001 0.00011 -2.96708 D218 1.37587 -0.00001 -0.00004 -0.00012 -0.00016 1.37571 D219 -2.87192 0.00000 0.00006 -0.00007 -0.00002 -2.87193 D220 -0.86732 0.00000 0.00003 -0.00007 -0.00003 -0.86735 D221 -2.80860 -0.00001 -0.00009 -0.00004 -0.00013 -2.80873 D222 -0.77320 0.00000 0.00001 0.00001 0.00002 -0.77319 D223 1.23139 0.00000 -0.00002 0.00002 0.00000 1.23139 D224 -2.81855 -0.00002 -0.00136 -0.00091 -0.00227 -2.82082 D225 -0.70445 -0.00002 -0.00130 -0.00093 -0.00223 -0.70668 D226 1.39004 -0.00001 -0.00134 -0.00086 -0.00221 1.38784 D227 -1.05071 0.00000 -0.00005 0.00012 0.00007 -1.05064 D228 1.03884 0.00000 -0.00004 0.00002 -0.00003 1.03882 D229 3.12760 0.00000 -0.00005 0.00006 0.00001 3.12761 D230 -3.08505 0.00000 -0.00015 0.00008 -0.00006 -3.08511 D231 -0.99550 0.00000 -0.00013 -0.00002 -0.00016 -0.99565 D232 1.09326 0.00000 -0.00014 0.00002 -0.00012 1.09314 D233 1.16072 0.00001 -0.00013 0.00017 0.00003 1.16076 D234 -3.03291 0.00001 -0.00012 0.00006 -0.00006 -3.03297 D235 -0.94415 0.00001 -0.00013 0.00010 -0.00002 -0.94418 D236 1.07937 -0.00001 -0.00024 -0.00046 -0.00070 1.07867 D237 -1.13489 -0.00001 -0.00021 -0.00048 -0.00069 -1.13559 D238 3.09744 -0.00001 -0.00023 -0.00043 -0.00067 3.09677 D239 3.10233 0.00001 0.00009 0.00027 0.00037 3.10270 D240 -0.00392 -0.00001 0.00009 -0.00004 0.00005 -0.00387 D241 -0.98644 0.00000 0.00001 0.00009 0.00010 -0.98634 D242 1.12260 0.00000 0.00001 0.00009 0.00010 1.12270 D243 -3.07760 0.00000 0.00001 0.00008 0.00009 -3.07751 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.019522 0.001800 NO RMS Displacement 0.004100 0.001200 NO Predicted change in Energy=-2.963743D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:17:35 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.189877 -0.092693 -0.601764 2 6 0 5.838961 -0.413282 1.323601 3 6 0 6.592791 0.741891 1.990837 4 6 0 6.839979 1.850437 0.948449 5 6 0 7.300867 1.219512 -0.344142 6 1 0 7.573292 0.343108 2.289711 7 1 0 5.901792 2.395255 0.785262 8 1 0 7.746725 1.856625 -1.100075 9 1 0 5.667253 -1.230137 2.030745 10 8 0 6.591155 -0.997704 0.254776 11 8 0 4.612400 0.092744 0.844482 12 8 0 5.965015 1.162050 3.170622 13 1 0 5.002490 1.242278 3.022432 14 8 0 7.750012 2.841240 1.403941 15 1 0 8.596791 2.402691 1.588698 16 6 0 7.680313 -0.669233 -1.903295 17 8 0 8.070710 -1.961401 -1.961512 18 8 0 7.722413 0.008828 -2.903948 19 6 0 8.452970 -2.726554 -0.808223 20 1 0 9.157241 -3.472762 -1.181528 21 1 0 8.947118 -2.105818 -0.055825 22 1 0 7.586810 -3.219379 -0.362995 23 6 0 2.197707 -0.121052 1.086880 24 6 0 1.261530 -0.345006 -1.143822 25 6 0 2.009124 -1.697309 -1.107191 26 6 0 3.462166 -1.421940 -0.698528 27 6 0 3.521072 -0.826119 0.745839 28 1 0 1.538113 -0.898583 1.493239 29 1 0 2.007711 -2.099111 -2.129562 30 1 0 4.024126 -2.365565 -0.712643 31 1 0 3.666401 -1.632466 1.470721 32 1 0 1.556883 0.193707 -2.044524 33 8 0 1.589902 0.485515 -0.056648 34 8 0 -0.160205 -0.481736 -1.287545 35 8 0 1.458660 -2.629181 -0.192077 36 1 0 0.644072 -2.993938 -0.598409 37 8 0 3.978178 -0.518059 -1.655865 38 1 0 4.605895 0.064971 -1.194938 39 6 0 2.304445 0.970149 2.158144 40 8 0 1.465960 1.994466 2.028093 41 8 0 3.061450 0.867516 3.101215 42 6 0 -2.153144 0.340878 -0.285999 43 6 0 -3.791675 -1.220529 -0.981591 44 6 0 -3.090236 -2.164672 0.032820 45 6 0 -1.558114 -2.114896 -0.087106 46 6 0 -0.990252 -0.647193 -0.132957 47 1 0 -2.728297 0.358049 0.649511 48 1 0 -3.406445 -3.191023 -0.196988 49 1 0 -1.161790 -2.629842 0.791653 50 1 0 -0.441730 -0.413754 0.777170 51 1 0 -4.002535 -1.742097 -1.919456 52 8 0 -2.977729 -0.113866 -1.359477 53 8 0 -4.980758 -0.764575 -0.388420 54 8 0 -3.407277 -1.830369 1.371312 55 1 0 -4.375091 -1.920051 1.450518 56 8 0 -1.133381 -2.850149 -1.236249 57 1 0 -0.905248 -2.178635 -1.908240 58 6 0 -1.659400 1.760665 -0.521526 59 8 0 -2.317013 2.395809 -1.493888 60 8 0 -0.790861 2.269429 0.160197 61 6 0 -1.910749 3.761952 -1.733209 62 1 0 -2.545749 4.110924 -2.546448 63 1 0 -2.061501 4.364015 -0.834568 64 1 0 -0.857605 3.794788 -2.020428 65 6 0 -7.416602 -0.741983 -0.294603 66 6 0 -7.150730 1.601750 0.114134 67 6 0 -6.215118 1.830460 -1.103733 68 6 0 -6.197154 0.600527 -2.021485 69 6 0 -6.150182 -0.698921 -1.209774 70 1 0 -8.154446 -1.388500 -0.784426 71 1 0 -5.196593 2.028369 -0.741247 72 1 0 -7.142985 0.600303 -2.574289 73 1 0 -6.152655 -1.558940 -1.889384 74 1 0 -6.564549 1.327928 0.998410 75 8 0 -8.053015 0.511466 -0.178969 76 8 0 -7.891389 2.717265 0.425761 77 1 0 -8.055279 3.185165 -0.414029 78 8 0 -6.695116 2.959523 -1.828273 79 1 0 -6.298431 2.908711 -2.714005 80 8 0 -5.178903 0.713775 -3.002217 81 1 0 -4.317082 0.758839 -2.540720 82 6 0 -7.114366 -1.426432 1.053676 83 8 0 -7.624551 -0.758080 2.090944 84 8 0 -6.510282 -2.479127 1.147732 85 1 0 0.923047 1.916810 1.210623 86 6 0 -7.427545 -1.361102 3.385084 87 1 0 -7.833348 -2.375142 3.397289 88 1 0 -6.362755 -1.396365 3.630927 89 1 0 -7.960840 -0.719072 4.085129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316489 0.0221667 0.0218570 Leave Link 202 at Thu Mar 27 14:17:35 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.3831538968 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 14:17:35 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 734 736 738 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:17:37 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:17:38 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000140 0.000041 0.000040 Rot= 1.000000 -0.000076 0.000021 -0.000016 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 14:17:39 2014, MaxMem= 1048576000 cpu: 14.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96991673644 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96991673644 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 2.61D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.339 Goal= None Shift= 0.000 RMSDP=9.76D-06 MaxDP=5.15D-04 OVMax= 7.59D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.76D-06 CP: 1.00D+00 E= -2856.96996452239 Delta-E= -0.000047785948 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96996452239 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-01 0.107D+01 Coeff: -0.666D-01 0.107D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=8.52D-05 DE=-4.78D-05 OVMax= 1.55D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.08D+00 E= -2856.96996473980 Delta-E= -0.000000217409 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96996473980 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 3.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.618D+00 0.428D+00 Coeff: -0.464D-01 0.618D+00 0.428D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.92D-07 MaxDP=7.51D-05 DE=-2.17D-07 OVMax= 1.58D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.10D-07 CP: 1.00D+00 1.09D+00 5.02D-01 E= -2856.96996509197 Delta-E= -0.000000352176 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96996509197 IErMin= 4 ErrMin= 3.93D-06 ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 3.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.169D+00 0.228D+00 0.617D+00 Coeff: -0.138D-01 0.169D+00 0.228D+00 0.617D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=3.18D-05 DE=-3.52D-07 OVMax= 5.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.10D+00 5.67D-01 7.44D-01 E= -2856.96996511289 Delta-E= -0.000000020922 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96996511289 IErMin= 5 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-02 0.482D-01 0.104D+00 0.388D+00 0.465D+00 Coeff: -0.433D-02 0.482D-01 0.104D+00 0.388D+00 0.465D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.54D-05 DE=-2.09D-08 OVMax= 2.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 1.10D+00 5.73D-01 8.09D-01 5.99D-01 E= -2856.96996511859 Delta-E= -0.000000005697 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96996511859 IErMin= 6 ErrMin= 5.28D-07 ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 6.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-04-0.244D-02 0.186D-01 0.105D+00 0.239D+00 0.640D+00 Coeff: -0.789D-04-0.244D-02 0.186D-01 0.105D+00 0.239D+00 0.640D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=3.01D-06 DE=-5.70D-09 OVMax= 5.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.10D+00 5.78D-01 8.23D-01 6.55D-01 CP: 7.24D-01 E= -2856.96996511834 Delta-E= 0.000000000247 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96996511859 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-11 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03-0.688D-02 0.350D-03 0.230D-01 0.969D-01 0.394D+00 Coeff-Com: 0.492D+00 Coeff: 0.414D-03-0.688D-02 0.350D-03 0.230D-01 0.969D-01 0.394D+00 Coeff: 0.492D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.20D-06 DE= 2.47D-10 OVMax= 2.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.89D-09 CP: 1.00D+00 1.10D+00 5.79D-01 8.24D-01 6.67D-01 CP: 7.89D-01 6.29D-01 E= -2856.96996511881 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96996511881 IErMin= 8 ErrMin= 5.27D-08 ErrMax= 5.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 9.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.372D-02-0.212D-02 0.895D-04 0.263D-01 0.149D+00 Coeff-Com: 0.295D+00 0.535D+00 Coeff: 0.250D-03-0.372D-02-0.212D-02 0.895D-04 0.263D-01 0.149D+00 Coeff: 0.295D+00 0.535D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=6.12D-07 DE=-4.64D-10 OVMax= 1.36D-06 SCF Done: E(RB3LYP) = -2856.96996512 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0086 KE= 2.832474757189D+03 PE=-2.224011472082D+04 EE= 8.776286844617D+03 Leave Link 502 at Thu Mar 27 14:20:10 2014, MaxMem= 1048576000 cpu: 1201.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 14:20:11 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 14:20:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 14:21:06 2014, MaxMem= 1048576000 cpu: 437.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73340815D+00-1.58178541D+00-3.63237881D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006917 -0.000001124 -0.000001898 2 6 0.000056252 -0.000047356 -0.000039555 3 6 -0.000028506 -0.000015361 0.000022191 4 6 -0.000017701 -0.000019410 -0.000036952 5 6 0.000013349 0.000012909 0.000018545 6 1 -0.000001937 0.000004779 0.000003337 7 1 0.000001418 -0.000001575 0.000001277 8 1 -0.000002675 0.000001751 -0.000001759 9 1 -0.000014747 -0.000001924 -0.000002100 10 8 0.000001273 0.000021315 0.000032959 11 8 -0.000081061 0.000030156 0.000020370 12 8 0.000016247 0.000005755 -0.000007716 13 1 0.000001506 -0.000012741 -0.000010630 14 8 0.000016533 0.000016188 0.000013526 15 1 -0.000000566 -0.000002969 -0.000003321 16 6 -0.000005825 -0.000037893 0.000004874 17 8 0.000014687 0.000013422 0.000015432 18 8 -0.000007990 0.000004372 -0.000011281 19 6 -0.000008928 0.000010053 -0.000024008 20 1 0.000001126 -0.000003234 0.000001173 21 1 0.000001538 -0.000002430 0.000000764 22 1 -0.000001763 -0.000001179 -0.000000486 23 6 -0.000018418 -0.000005145 0.000006596 24 6 -0.000042662 -0.000013213 0.000001936 25 6 -0.000008452 -0.000003557 -0.000012731 26 6 -0.000010698 -0.000033392 0.000001110 27 6 0.000086026 0.000037932 0.000005629 28 1 0.000009462 -0.000000293 -0.000001276 29 1 0.000006371 -0.000003227 -0.000000840 30 1 0.000000886 0.000005568 -0.000004697 31 1 -0.000016686 -0.000009058 0.000000411 32 1 -0.000000613 0.000007034 0.000000308 33 8 0.000019520 0.000032507 -0.000013145 34 8 0.000012234 -0.000003710 0.000022830 35 8 0.000035561 -0.000006012 -0.000006372 36 1 -0.000014281 0.000005543 0.000000196 37 8 -0.000008400 0.000012245 0.000014140 38 1 0.000001119 -0.000016838 -0.000010831 39 6 -0.000026509 -0.000016406 0.000002760 40 8 0.000013164 -0.000005983 -0.000006903 41 8 0.000021547 0.000009448 0.000005791 42 6 -0.000008025 0.000013581 0.000004994 43 6 0.000005392 0.000004981 -0.000015025 44 6 0.000006963 -0.000002638 -0.000017017 45 6 -0.000002979 -0.000009568 -0.000007468 46 6 0.000020160 0.000018991 -0.000018159 47 1 0.000007504 -0.000004984 -0.000000294 48 1 -0.000003403 0.000002005 0.000003213 49 1 -0.000003803 -0.000008193 -0.000001083 50 1 -0.000008385 -0.000000590 0.000000944 51 1 -0.000003063 -0.000000601 0.000002020 52 8 0.000003573 -0.000016068 0.000011326 53 8 0.000012910 0.000011893 0.000023517 54 8 -0.000022850 0.000003964 0.000006171 55 1 0.000008611 -0.000003589 -0.000002328 56 8 0.000011943 0.000014837 0.000013014 57 1 -0.000007514 -0.000005342 -0.000004766 58 6 -0.000027374 -0.000015604 -0.000024238 59 8 0.000013553 0.000001458 0.000010202 60 8 0.000012048 0.000014221 0.000006372 61 6 0.000002484 0.000003248 0.000000706 62 1 -0.000000580 0.000000463 -0.000000184 63 1 0.000000928 0.000000433 0.000001912 64 1 -0.000000222 -0.000001336 0.000000519 65 6 0.000010199 -0.000009100 0.000011015 66 6 -0.000046667 -0.000044189 0.000007894 67 6 0.000026120 0.000029492 -0.000030240 68 6 -0.000023551 0.000011392 0.000028994 69 6 -0.000017879 -0.000002083 -0.000010028 70 1 0.000003904 0.000004730 -0.000005146 71 1 -0.000001311 -0.000005880 0.000003841 72 1 0.000002051 0.000007730 -0.000003452 73 1 -0.000001577 0.000001604 0.000001775 74 1 0.000000765 0.000007920 -0.000002878 75 8 0.000015765 0.000028524 0.000005768 76 8 0.000010831 -0.000005395 0.000017468 77 1 -0.000003641 0.000010577 -0.000008825 78 8 0.000007437 -0.000044334 -0.000016050 79 1 -0.000010677 0.000016994 0.000019114 80 8 0.000026465 -0.000008699 -0.000015664 81 1 -0.000009870 0.000005131 0.000000007 82 6 -0.000044528 0.000035721 0.000012809 83 8 0.000017093 -0.000016186 -0.000022279 84 8 0.000020118 -0.000013234 0.000000773 85 1 -0.000006453 0.000001648 0.000000595 86 6 0.000003172 -0.000004284 0.000013766 87 1 -0.000001379 0.000000927 -0.000002286 88 1 0.000000459 0.000000914 -0.000000424 89 1 0.000000801 0.000001574 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086026 RMS 0.000016551 Leave Link 716 at Thu Mar 27 14:21:06 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048264 RMS 0.000008216 Search for a local minimum. Step number 57 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82165D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -4.02D-07 DEPred=-2.96D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.04D-02 DXMaxT set to 8.14D-01 ITU= 0 0 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 -1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 ITU= 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00122 0.00223 0.00292 0.00360 0.00387 Eigenvalues --- 0.00473 0.00568 0.00618 0.00678 0.00752 Eigenvalues --- 0.00766 0.00834 0.00921 0.00994 0.01088 Eigenvalues --- 0.01182 0.01205 0.01253 0.01280 0.01333 Eigenvalues --- 0.01437 0.01465 0.01520 0.01537 0.01562 Eigenvalues --- 0.01567 0.01648 0.01725 0.01844 0.02000 Eigenvalues --- 0.02043 0.02192 0.02217 0.02221 0.02309 Eigenvalues --- 0.02368 0.02658 0.03043 0.03088 0.03178 Eigenvalues --- 0.03552 0.03605 0.03695 0.03800 0.03950 Eigenvalues --- 0.04044 0.04108 0.04284 0.04436 0.04495 Eigenvalues --- 0.04572 0.04617 0.04760 0.04796 0.04859 Eigenvalues --- 0.04913 0.05064 0.05074 0.05217 0.05255 Eigenvalues --- 0.05314 0.05356 0.05441 0.05484 0.05505 Eigenvalues --- 0.05618 0.05652 0.05732 0.05813 0.05909 Eigenvalues --- 0.06005 0.06199 0.06272 0.06453 0.06603 Eigenvalues --- 0.06638 0.06722 0.06809 0.06920 0.06966 Eigenvalues --- 0.07092 0.07200 0.07401 0.07565 0.07580 Eigenvalues --- 0.07650 0.07723 0.07756 0.07996 0.08334 Eigenvalues --- 0.08460 0.08967 0.09142 0.09337 0.09691 Eigenvalues --- 0.09960 0.10108 0.10232 0.10268 0.10279 Eigenvalues --- 0.10547 0.10696 0.10703 0.10721 0.11661 Eigenvalues --- 0.11939 0.12175 0.12945 0.13134 0.13350 Eigenvalues --- 0.14841 0.15717 0.15789 0.15916 0.15966 Eigenvalues --- 0.15980 0.15996 0.16000 0.16005 0.16011 Eigenvalues --- 0.16017 0.16026 0.16072 0.16079 0.16100 Eigenvalues --- 0.16158 0.16255 0.16397 0.16569 0.16776 Eigenvalues --- 0.17134 0.17306 0.17506 0.17954 0.18147 Eigenvalues --- 0.18432 0.18702 0.19029 0.19364 0.19595 Eigenvalues --- 0.19866 0.20146 0.20408 0.20838 0.21498 Eigenvalues --- 0.21863 0.22331 0.22888 0.23214 0.23733 Eigenvalues --- 0.23819 0.24120 0.24713 0.24913 0.25003 Eigenvalues --- 0.25024 0.25098 0.25150 0.25316 0.25579 Eigenvalues --- 0.25861 0.26041 0.26700 0.26782 0.27032 Eigenvalues --- 0.27112 0.27376 0.27503 0.27798 0.27962 Eigenvalues --- 0.28067 0.28559 0.28773 0.29208 0.29895 Eigenvalues --- 0.30319 0.30408 0.30468 0.30529 0.30579 Eigenvalues --- 0.30676 0.30727 0.30742 0.30771 0.30806 Eigenvalues --- 0.30885 0.30917 0.30970 0.31013 0.31068 Eigenvalues --- 0.31074 0.31083 0.31176 0.31508 0.31601 Eigenvalues --- 0.31670 0.31774 0.31804 0.31812 0.31843 Eigenvalues --- 0.31900 0.31945 0.31959 0.31972 0.32353 Eigenvalues --- 0.32427 0.33410 0.33506 0.33628 0.34387 Eigenvalues --- 0.36309 0.37674 0.38326 0.38658 0.39530 Eigenvalues --- 0.39941 0.40212 0.40389 0.40695 0.40878 Eigenvalues --- 0.41308 0.41567 0.41733 0.41874 0.42057 Eigenvalues --- 0.42455 0.43022 0.43519 0.43570 0.43863 Eigenvalues --- 0.43997 0.44035 0.44566 0.45618 0.46005 Eigenvalues --- 0.46195 0.47043 0.48798 0.50327 0.51953 Eigenvalues --- 0.52418 0.52607 0.53333 0.53421 0.53752 Eigenvalues --- 0.53845 0.53951 0.54056 0.54150 0.54195 Eigenvalues --- 0.54264 0.54889 0.55636 0.56554 0.61275 Eigenvalues --- 0.66765 0.69833 0.88081 0.89255 0.90391 Eigenvalues --- 0.90768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-7.14087218D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.25D-06 SmlDif= 1.00D-05 RMS Error= 0.2776889278D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.32350 -0.06854 -0.37393 0.01410 0.10487 Iteration 1 RMS(Cart)= 0.00313815 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.47D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53573 0.00001 0.00002 0.00000 0.00001 2.53575 R2 2.61246 0.00000 -0.00004 0.00000 -0.00004 2.61242 R3 2.84522 0.00001 -0.00002 0.00004 0.00001 2.84523 R4 2.89559 -0.00001 -0.00002 0.00000 -0.00002 2.89558 R5 2.06732 0.00000 0.00001 -0.00002 -0.00001 2.06731 R6 2.70550 -0.00003 -0.00007 -0.00001 -0.00008 2.70541 R7 2.66583 0.00003 0.00006 0.00005 0.00012 2.66595 R8 2.91321 0.00001 0.00005 0.00003 0.00008 2.91329 R9 2.07847 0.00000 0.00001 -0.00002 -0.00001 2.07846 R10 2.64732 -0.00002 -0.00003 -0.00003 -0.00006 2.64726 R11 2.85422 -0.00001 -0.00005 -0.00001 -0.00005 2.85417 R12 2.07324 0.00000 0.00000 -0.00001 -0.00001 2.07323 R13 2.68403 0.00002 0.00004 0.00001 0.00006 2.68408 R14 2.04941 0.00000 -0.00001 0.00000 0.00000 2.04940 R15 2.70240 -0.00005 -0.00008 -0.00005 -0.00013 2.70227 R16 1.84657 0.00000 0.00003 0.00000 0.00003 1.84661 R17 1.83556 0.00000 0.00000 0.00000 0.00000 1.83556 R18 2.55323 -0.00002 -0.00004 -0.00003 -0.00007 2.55316 R19 2.28559 0.00001 0.00002 0.00000 0.00002 2.28561 R20 2.71336 -0.00002 -0.00006 -0.00003 -0.00009 2.71327 R21 2.06334 0.00000 0.00000 0.00000 0.00000 2.06333 R22 2.06629 0.00000 0.00002 0.00000 0.00002 2.06631 R23 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 R24 2.90596 0.00000 -0.00001 0.00005 0.00004 2.90600 R25 2.07418 -0.00001 -0.00002 0.00000 -0.00003 2.07416 R26 2.70238 0.00002 -0.00006 0.00002 -0.00003 2.70235 R27 2.89672 -0.00001 0.00002 -0.00002 0.00000 2.89672 R28 2.92081 0.00002 0.00006 0.00005 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0.00004 0.00010 0.00014 3.11337 D178 0.02725 0.00000 -0.00002 0.00009 0.00006 0.02731 D179 3.14123 0.00000 -0.00003 -0.00002 -0.00005 3.14117 D180 -1.05331 0.00000 -0.00005 -0.00001 -0.00006 -1.05337 D181 1.05557 0.00000 -0.00004 -0.00002 -0.00006 1.05551 D182 -2.42795 0.00000 -0.00006 -0.00014 -0.00020 -2.42815 D183 1.73700 0.00000 -0.00009 -0.00016 -0.00025 1.73676 D184 -0.34989 0.00000 -0.00011 -0.00017 -0.00028 -0.35017 D185 1.84527 0.00001 -0.00011 -0.00010 -0.00021 1.84506 D186 -0.27296 0.00000 -0.00014 -0.00012 -0.00026 -0.27322 D187 -2.35985 0.00000 -0.00016 -0.00013 -0.00029 -2.36014 D188 -0.42696 0.00000 -0.00007 -0.00015 -0.00022 -0.42718 D189 -2.54519 0.00000 -0.00010 -0.00017 -0.00026 -2.54546 D190 1.65110 0.00000 -0.00011 -0.00018 -0.00029 1.65081 D191 -0.83444 0.00000 0.00018 0.00015 0.00033 -0.83411 D192 -2.87107 0.00000 0.00015 0.00020 0.00035 -2.87072 D193 1.41231 0.00000 0.00011 0.00016 0.00026 1.41257 D194 2.36068 0.00000 -0.00029 -0.00021 -0.00050 2.36018 D195 -0.81555 0.00001 -0.00020 -0.00006 -0.00026 -0.81581 D196 -1.89641 -0.00001 -0.00031 -0.00026 -0.00057 -1.89697 D197 1.21054 0.00000 -0.00022 -0.00010 -0.00032 1.21022 D198 0.10109 0.00000 -0.00026 -0.00024 -0.00050 0.10059 D199 -3.07514 0.00001 -0.00017 -0.00008 -0.00026 -3.07540 D200 1.74490 0.00000 -0.00026 -0.00024 -0.00050 1.74440 D201 -0.35761 0.00000 -0.00019 -0.00025 -0.00044 -0.35805 D202 -2.43949 0.00000 -0.00021 -0.00027 -0.00048 -2.43997 D203 -0.32402 0.00000 -0.00022 -0.00032 -0.00054 -0.32457 D204 -2.42654 0.00000 -0.00015 -0.00033 -0.00048 -2.42702 D205 1.77477 -0.00001 -0.00017 -0.00035 -0.00052 1.77424 D206 -2.43321 -0.00001 -0.00020 -0.00032 -0.00052 -2.43373 D207 1.74746 0.00000 -0.00013 -0.00033 -0.00046 1.74700 D208 -0.33442 -0.00001 -0.00015 -0.00035 -0.00050 -0.33492 D209 1.16821 0.00000 0.00001 0.00010 0.00011 1.16832 D210 -0.92589 0.00000 0.00004 0.00011 0.00015 -0.92574 D211 -2.96635 0.00000 -0.00001 0.00007 0.00006 -2.96629 D212 0.55245 0.00000 -0.00052 0.00019 -0.00034 0.55211 D213 2.68133 0.00000 -0.00051 0.00009 -0.00043 2.68090 D214 -1.56067 0.00000 -0.00053 0.00019 -0.00035 -1.56101 D215 -0.72402 0.00000 0.00025 0.00033 0.00058 -0.72343 D216 1.31153 0.00000 0.00034 0.00041 0.00075 1.31228 D217 -2.96708 0.00000 0.00032 0.00040 0.00072 -2.96636 D218 1.37571 0.00000 0.00015 0.00031 0.00046 1.37617 D219 -2.87193 0.00000 0.00024 0.00038 0.00062 -2.87131 D220 -0.86735 0.00000 0.00022 0.00038 0.00060 -0.86675 D221 -2.80873 0.00001 0.00017 0.00046 0.00063 -2.80810 D222 -0.77319 0.00001 0.00026 0.00053 0.00079 -0.77239 D223 1.23139 0.00001 0.00024 0.00052 0.00077 1.23216 D224 -2.82082 0.00000 -0.00123 -0.00010 -0.00133 -2.82215 D225 -0.70668 -0.00001 -0.00120 -0.00015 -0.00134 -0.70803 D226 1.38784 0.00000 -0.00120 -0.00004 -0.00124 1.38660 D227 -1.05064 0.00000 -0.00006 -0.00011 -0.00017 -1.05081 D228 1.03882 0.00000 -0.00005 -0.00010 -0.00015 1.03866 D229 3.12761 0.00000 -0.00005 -0.00009 -0.00014 3.12747 D230 -3.08511 0.00000 -0.00013 -0.00015 -0.00028 -3.08539 D231 -0.99565 0.00000 -0.00012 -0.00014 -0.00026 -0.99592 D232 1.09314 0.00000 -0.00012 -0.00013 -0.00025 1.09289 D233 1.16076 0.00000 -0.00007 -0.00016 -0.00023 1.16052 D234 -3.03297 0.00000 -0.00006 -0.00015 -0.00022 -3.03319 D235 -0.94418 0.00000 -0.00006 -0.00014 -0.00021 -0.94438 D236 1.07867 0.00000 -0.00037 -0.00009 -0.00046 1.07820 D237 -1.13559 0.00000 -0.00037 -0.00010 -0.00047 -1.13605 D238 3.09677 0.00000 -0.00036 -0.00012 -0.00048 3.09629 D239 3.10270 0.00001 0.00012 0.00019 0.00031 3.10301 D240 -0.00387 0.00000 0.00003 0.00004 0.00007 -0.00380 D241 -0.98634 0.00000 -0.00001 0.00009 0.00007 -0.98627 D242 1.12270 0.00000 -0.00002 0.00009 0.00007 1.12278 D243 -3.07751 0.00000 -0.00002 0.00008 0.00006 -3.07745 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014723 0.001800 NO RMS Displacement 0.003138 0.001200 NO Predicted change in Energy=-1.910414D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:21:06 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.190172 -0.091158 -0.600063 2 6 0 5.837953 -0.415529 1.323750 3 6 0 6.591280 0.738354 1.993760 4 6 0 6.839177 1.848911 0.953622 5 6 0 7.301045 1.220551 -0.339837 6 1 0 7.571582 0.339100 2.292643 7 1 0 5.901060 2.393954 0.790822 8 1 0 7.747418 1.859131 -1.094224 9 1 0 5.665743 -1.233815 2.029105 10 8 0 6.590788 -0.997797 0.254261 11 8 0 4.611603 0.091470 0.844938 12 8 0 5.962635 1.156271 3.173841 13 1 0 5.000296 1.237451 3.024854 14 8 0 7.748830 2.838899 1.411732 15 1 0 8.595433 2.399968 1.596381 16 6 0 7.681546 -0.665280 -1.902316 17 8 0 8.074217 -1.956646 -1.962141 18 8 0 7.722625 0.014129 -2.902110 19 6 0 8.456235 -2.723051 -0.809660 20 1 0 9.161343 -3.468213 -1.183468 21 1 0 8.949395 -2.102954 -0.056073 22 1 0 7.590150 -3.217146 -0.365692 23 6 0 2.196653 -0.121842 1.085643 24 6 0 1.261138 -0.345086 -1.145339 25 6 0 2.009073 -1.697284 -1.109214 26 6 0 3.461872 -1.421737 -0.699918 27 6 0 3.520111 -0.826946 0.744943 28 1 0 1.536885 -0.899463 1.491511 29 1 0 2.008034 -2.098578 -2.131787 30 1 0 4.024310 -2.365061 -0.714613 31 1 0 3.664666 -1.633940 1.469269 32 1 0 1.556373 0.194052 -2.045820 33 8 0 1.589356 0.485120 -0.057924 34 8 0 -0.160558 -0.482177 -1.289172 35 8 0 1.458641 -2.629736 -0.194704 36 1 0 0.643729 -2.993841 -0.601003 37 8 0 3.977631 -0.516789 -1.656397 38 1 0 4.606512 0.064827 -1.195296 39 6 0 2.302918 0.969087 2.157231 40 8 0 1.465049 1.993808 2.026566 41 8 0 3.059046 0.866007 3.100967 42 6 0 -2.153690 0.340591 -0.288127 43 6 0 -3.792577 -1.221041 -0.982088 44 6 0 -3.090548 -2.165008 0.032112 45 6 0 -1.558479 -2.115127 -0.088512 46 6 0 -0.990749 -0.647357 -0.134708 47 1 0 -2.728617 0.358340 0.647506 48 1 0 -3.406766 -3.191421 -0.197415 49 1 0 -1.161796 -2.629992 0.790130 50 1 0 -0.442445 -0.413646 0.775467 51 1 0 -4.004457 -1.742900 -1.919556 52 8 0 -2.978545 -0.114839 -1.361122 53 8 0 -4.980950 -0.764380 -0.388037 54 8 0 -3.406962 -1.830571 1.370712 55 1 0 -4.374701 -1.920562 1.450518 56 8 0 -1.134076 -2.850454 -1.237722 57 1 0 -0.906487 -2.179048 -1.909997 58 6 0 -1.659911 1.760212 -0.524625 59 8 0 -2.317403 2.394719 -1.497482 60 8 0 -0.791369 2.269419 0.156771 61 6 0 -1.910920 3.760620 -1.737787 62 1 0 -2.545796 4.109082 -2.551342 63 1 0 -2.061668 4.363386 -0.839615 64 1 0 -0.857746 3.793083 -2.024930 65 6 0 -7.416637 -0.741260 -0.291430 66 6 0 -7.149595 1.602783 0.114518 67 6 0 -6.215786 1.830187 -1.105039 68 6 0 -6.198903 0.599118 -2.021266 69 6 0 -6.151299 -0.699390 -1.208132 70 1 0 -8.155221 -1.388004 -0.779825 71 1 0 -5.196803 2.028697 -0.744193 72 1 0 -7.145211 0.598427 -2.573248 73 1 0 -6.154716 -1.560178 -1.886755 74 1 0 -6.562037 1.329698 0.998104 75 8 0 -8.052564 0.512449 -0.176128 76 8 0 -7.889532 2.718777 0.426184 77 1 0 -8.054334 3.186076 -0.413794 78 8 0 -6.697120 2.958232 -1.830184 79 1 0 -6.300899 2.907298 -2.716089 80 8 0 -5.181440 0.710951 -3.003080 81 1 0 -4.319290 0.756830 -2.542296 82 6 0 -7.112863 -1.424635 1.057049 83 8 0 -7.620954 -0.755057 2.094494 84 8 0 -6.509145 -2.477560 1.151117 85 1 0 0.922672 1.916362 1.208713 86 6 0 -7.422015 -1.356885 3.388913 87 1 0 -7.828190 -2.370750 3.402779 88 1 0 -6.356822 -1.392298 3.632977 89 1 0 -7.953879 -0.713951 4.089211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316344 0.0221660 0.0218604 Leave Link 202 at Thu Mar 27 14:21:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.3886383771 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 14:21:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 734 736 738 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:21:09 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:21:09 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000224 0.000009 0.000125 Rot= 1.000000 -0.000063 0.000014 -0.000008 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 14:21:11 2014, MaxMem= 1048576000 cpu: 14.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96993633426 DIIS: error= 8.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96993633426 IErMin= 1 ErrMin= 8.38D-05 ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.339 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=3.70D-04 OVMax= 5.68D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.73D-06 CP: 1.00D+00 E= -2856.96996498125 Delta-E= -0.000028646991 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96996498125 IErMin= 2 ErrMin= 7.49D-06 ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-01 0.106D+01 Coeff: -0.637D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=7.12D-05 DE=-2.86D-05 OVMax= 1.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.08D+00 E= -2856.96996505575 Delta-E= -0.000000074500 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96996505575 IErMin= 2 ErrMin= 7.49D-06 ErrMax= 9.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.634D+00 0.413D+00 Coeff: -0.471D-01 0.634D+00 0.413D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=5.86D-05 DE=-7.45D-08 OVMax= 1.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 1.09D+00 4.85D-01 E= -2856.96996533073 Delta-E= -0.000000274984 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96996533073 IErMin= 4 ErrMin= 3.39D-06 ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.187D+00 0.216D+00 0.613D+00 Coeff: -0.150D-01 0.187D+00 0.216D+00 0.613D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=2.20D-05 DE=-2.75D-07 OVMax= 4.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.09D+00 5.44D-01 7.42D-01 E= -2856.96996534367 Delta-E= -0.000000012933 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96996534367 IErMin= 5 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.528D-01 0.957D-01 0.398D+00 0.458D+00 Coeff: -0.465D-02 0.528D-01 0.957D-01 0.398D+00 0.458D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.40D-08 MaxDP=8.04D-06 DE=-1.29D-08 OVMax= 1.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.73D-08 CP: 1.00D+00 1.09D+00 5.50D-01 8.13D-01 5.95D-01 E= -2856.96996534783 Delta-E= -0.000000004165 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96996534783 IErMin= 6 ErrMin= 3.61D-07 ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 5.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03-0.475D-03 0.175D-01 0.109D+00 0.218D+00 0.657D+00 Coeff: -0.231D-03-0.475D-03 0.175D-01 0.109D+00 0.218D+00 0.657D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=2.24D-06 DE=-4.17D-09 OVMax= 3.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.09D+00 5.53D-01 8.29D-01 6.40D-01 CP: 7.38D-01 E= -2856.96996534794 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96996534794 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.653D-02 0.287D-03 0.236D-01 0.858D-01 0.413D+00 Coeff-Com: 0.483D+00 Coeff: 0.381D-03-0.653D-02 0.287D-03 0.236D-01 0.858D-01 0.413D+00 Coeff: 0.483D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=9.43D-07 DE=-1.13D-10 OVMax= 2.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.99D-09 CP: 1.00D+00 1.09D+00 5.54D-01 8.30D-01 6.53D-01 CP: 8.06D-01 6.29D-01 E= -2856.96996534783 Delta-E= 0.000000000115 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96996534794 IErMin= 8 ErrMin= 4.41D-08 ErrMax= 4.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-12 BMatP= 6.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.364D-02-0.196D-02-0.292D-03 0.213D-01 0.152D+00 Coeff-Com: 0.279D+00 0.554D+00 Coeff: 0.241D-03-0.364D-02-0.196D-02-0.292D-03 0.213D-01 0.152D+00 Coeff: 0.279D+00 0.554D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=4.23D-07 DE= 1.15D-10 OVMax= 9.89D-07 SCF Done: E(RB3LYP) = -2856.96996535 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0086 KE= 2.832474931185D+03 PE=-2.224012720267D+04 EE= 8.776293667758D+03 Leave Link 502 at Thu Mar 27 14:23:41 2014, MaxMem= 1048576000 cpu: 1195.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 14:23:41 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 14:23:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 14:24:36 2014, MaxMem= 1048576000 cpu: 437.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73212787D+00-1.58216688D+00-3.66494467D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009928 0.000024332 -0.000014220 2 6 0.000014518 -0.000026916 -0.000020179 3 6 -0.000011056 -0.000001519 0.000002364 4 6 -0.000006549 -0.000004306 -0.000007373 5 6 0.000004999 -0.000012914 0.000011941 6 1 -0.000000360 -0.000002330 -0.000001031 7 1 -0.000000532 0.000002866 -0.000001797 8 1 -0.000002304 0.000004216 -0.000001454 9 1 -0.000005616 -0.000001208 0.000005648 10 8 0.000000033 -0.000010578 0.000025416 11 8 -0.000031030 0.000018938 0.000022774 12 8 0.000002472 0.000002028 -0.000004562 13 1 0.000004931 -0.000007125 -0.000005516 14 8 0.000004252 0.000002298 0.000005426 15 1 0.000001382 -0.000000122 -0.000002661 16 6 -0.000005762 -0.000007391 -0.000010504 17 8 0.000006257 -0.000000086 -0.000001161 18 8 -0.000004058 0.000000597 0.000002305 19 6 -0.000005633 0.000002102 -0.000001453 20 1 0.000000664 -0.000001616 0.000000772 21 1 0.000000228 0.000001199 0.000000349 22 1 -0.000003080 -0.000001062 -0.000000328 23 6 -0.000004915 0.000002321 0.000018750 24 6 -0.000024192 -0.000018448 -0.000020421 25 6 -0.000016774 0.000006347 -0.000000386 26 6 -0.000003563 0.000011459 0.000006312 27 6 0.000048779 0.000003257 -0.000032203 28 1 0.000001376 -0.000002106 -0.000000318 29 1 0.000005220 -0.000000960 -0.000003146 30 1 -0.000002384 -0.000005201 -0.000000235 31 1 -0.000008374 -0.000004078 0.000004293 32 1 0.000002759 0.000004161 -0.000001431 33 8 0.000005393 0.000018033 -0.000014734 34 8 0.000016549 -0.000001364 0.000015980 35 8 0.000015456 -0.000003913 -0.000008142 36 1 -0.000010624 -0.000003616 0.000006608 37 8 0.000003433 -0.000003553 0.000015434 38 1 -0.000007685 -0.000006944 -0.000010060 39 6 0.000002059 -0.000019819 0.000011699 40 8 -0.000014177 0.000007993 -0.000003263 41 8 0.000010130 0.000004433 -0.000007710 42 6 -0.000013145 0.000009773 0.000002369 43 6 0.000020148 0.000003330 -0.000014179 44 6 0.000006415 -0.000003281 -0.000008331 45 6 -0.000000376 0.000002614 -0.000000535 46 6 0.000007009 -0.000005298 -0.000008157 47 1 0.000003140 -0.000003598 0.000000163 48 1 -0.000001493 -0.000001204 0.000002758 49 1 0.000003054 -0.000006922 -0.000001730 50 1 0.000000384 0.000003319 0.000005185 51 1 -0.000001511 0.000002909 0.000000465 52 8 -0.000003609 -0.000007223 0.000007514 53 8 -0.000004260 0.000021833 0.000014150 54 8 -0.000006770 0.000001122 0.000005416 55 1 0.000002866 -0.000001296 0.000000065 56 8 0.000009194 0.000016746 0.000003460 57 1 -0.000007910 -0.000007261 -0.000000478 58 6 -0.000016357 -0.000006445 -0.000011022 59 8 0.000003852 -0.000000601 0.000000904 60 8 0.000010011 0.000001950 0.000009504 61 6 -0.000000106 0.000003340 0.000002962 62 1 0.000000094 -0.000000119 -0.000001729 63 1 0.000002205 0.000000114 0.000001909 64 1 0.000000897 -0.000000162 0.000000009 65 6 0.000007314 -0.000018811 0.000007397 66 6 -0.000040522 -0.000018141 -0.000012905 67 6 0.000010689 -0.000004408 -0.000005775 68 6 0.000000968 0.000017392 0.000003039 69 6 -0.000014495 -0.000011898 -0.000005248 70 1 0.000000749 0.000000561 -0.000003213 71 1 0.000006573 -0.000000444 0.000002545 72 1 -0.000001093 0.000003742 0.000001359 73 1 -0.000002565 0.000001054 -0.000001164 74 1 -0.000001684 0.000006010 0.000001273 75 8 0.000018469 0.000029788 0.000002368 76 8 0.000014869 0.000009294 0.000000893 77 1 -0.000007315 -0.000004426 0.000014872 78 8 -0.000001189 -0.000014668 -0.000001435 79 1 -0.000004510 0.000002706 0.000007353 80 8 0.000006247 -0.000005145 0.000005634 81 1 -0.000004219 -0.000000831 -0.000005110 82 6 -0.000016051 0.000030704 -0.000000387 83 8 0.000002933 -0.000003272 -0.000011069 84 8 0.000013856 -0.000013797 -0.000001424 85 1 0.000003051 0.000001921 0.000002058 86 6 0.000002973 -0.000003312 0.000008492 87 1 -0.000001159 0.000000430 -0.000000692 88 1 0.000000461 0.000000340 -0.000000988 89 1 -0.000000229 0.000002167 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048779 RMS 0.000009876 Leave Link 716 at Thu Mar 27 14:24:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025738 RMS 0.000005622 Search for a local minimum. Step number 58 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56217D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -2.29D-07 DEPred=-1.91D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.80D-03 DXMaxT set to 8.14D-01 ITU= 0 0 0 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 -1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 ITU= 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00127 0.00219 0.00274 0.00346 0.00388 Eigenvalues --- 0.00471 0.00567 0.00628 0.00654 0.00743 Eigenvalues --- 0.00783 0.00830 0.00919 0.00986 0.01092 Eigenvalues --- 0.01171 0.01204 0.01252 0.01280 0.01328 Eigenvalues --- 0.01442 0.01471 0.01510 0.01536 0.01549 Eigenvalues --- 0.01569 0.01640 0.01737 0.01823 0.01969 Eigenvalues --- 0.02042 0.02180 0.02193 0.02218 0.02284 Eigenvalues --- 0.02382 0.02668 0.03043 0.03095 0.03179 Eigenvalues --- 0.03553 0.03585 0.03641 0.03802 0.03959 Eigenvalues --- 0.04050 0.04110 0.04280 0.04437 0.04493 Eigenvalues --- 0.04568 0.04620 0.04766 0.04790 0.04860 Eigenvalues --- 0.04909 0.05060 0.05081 0.05229 0.05254 Eigenvalues --- 0.05314 0.05341 0.05443 0.05456 0.05503 Eigenvalues --- 0.05567 0.05650 0.05735 0.05782 0.05873 Eigenvalues --- 0.06016 0.06225 0.06243 0.06487 0.06602 Eigenvalues --- 0.06651 0.06749 0.06806 0.06927 0.06963 Eigenvalues --- 0.07100 0.07203 0.07401 0.07567 0.07653 Eigenvalues --- 0.07668 0.07730 0.07763 0.07999 0.08381 Eigenvalues --- 0.08441 0.08912 0.09143 0.09344 0.09714 Eigenvalues --- 0.09951 0.10106 0.10232 0.10269 0.10292 Eigenvalues --- 0.10562 0.10697 0.10703 0.10726 0.11688 Eigenvalues --- 0.11900 0.12148 0.12928 0.13122 0.13368 Eigenvalues --- 0.14843 0.15686 0.15792 0.15927 0.15933 Eigenvalues --- 0.15983 0.15998 0.16000 0.16006 0.16011 Eigenvalues --- 0.16015 0.16026 0.16071 0.16088 0.16095 Eigenvalues --- 0.16159 0.16257 0.16388 0.16560 0.16667 Eigenvalues --- 0.17178 0.17259 0.17578 0.17842 0.18171 Eigenvalues --- 0.18451 0.18709 0.19043 0.19399 0.19626 Eigenvalues --- 0.19930 0.20151 0.20574 0.20838 0.21572 Eigenvalues --- 0.21893 0.22331 0.23008 0.23217 0.23689 Eigenvalues --- 0.23849 0.24115 0.24632 0.24867 0.24996 Eigenvalues --- 0.25028 0.25102 0.25132 0.25322 0.25560 Eigenvalues --- 0.25905 0.25912 0.26717 0.26791 0.27078 Eigenvalues --- 0.27120 0.27476 0.27554 0.27871 0.27910 Eigenvalues --- 0.28054 0.28603 0.28758 0.29272 0.29887 Eigenvalues --- 0.30313 0.30411 0.30460 0.30533 0.30578 Eigenvalues --- 0.30669 0.30727 0.30750 0.30792 0.30841 Eigenvalues --- 0.30908 0.30942 0.30953 0.31018 0.31061 Eigenvalues --- 0.31080 0.31092 0.31169 0.31534 0.31657 Eigenvalues --- 0.31744 0.31774 0.31794 0.31806 0.31898 Eigenvalues --- 0.31914 0.31946 0.31959 0.32006 0.32358 Eigenvalues --- 0.32447 0.33412 0.33525 0.33755 0.34438 Eigenvalues --- 0.36229 0.37697 0.37837 0.38604 0.39114 Eigenvalues --- 0.39711 0.40125 0.40295 0.40688 0.40880 Eigenvalues --- 0.41327 0.41580 0.41668 0.41927 0.42105 Eigenvalues --- 0.42415 0.43044 0.43384 0.43605 0.43802 Eigenvalues --- 0.43962 0.44044 0.44606 0.45425 0.46054 Eigenvalues --- 0.46555 0.47248 0.48819 0.50234 0.51983 Eigenvalues --- 0.52337 0.52573 0.53337 0.53388 0.53769 Eigenvalues --- 0.53805 0.53965 0.54048 0.54158 0.54260 Eigenvalues --- 0.54539 0.54837 0.55751 0.56718 0.61604 Eigenvalues --- 0.66564 0.69855 0.87971 0.89308 0.90496 Eigenvalues --- 0.90757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-3.23285373D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.26D-06 SmlDif= 1.00D-05 RMS Error= 0.1657920830D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17398 0.05662 -0.40760 0.05734 0.11966 Iteration 1 RMS(Cart)= 0.00099472 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 5.36D-03 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53575 -0.00001 0.00000 -0.00001 -0.00001 2.53574 R2 2.61242 0.00002 -0.00001 0.00004 0.00003 2.61245 R3 2.84523 0.00000 0.00000 0.00001 0.00001 2.84524 R4 2.89558 -0.00001 -0.00001 -0.00001 -0.00002 2.89556 R5 2.06731 0.00001 0.00001 0.00000 0.00001 2.06731 R6 2.70541 -0.00001 -0.00009 0.00001 -0.00009 2.70533 R7 2.66595 0.00001 0.00010 -0.00002 0.00008 2.66603 R8 2.91329 0.00000 0.00005 -0.00001 0.00003 2.91332 R9 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 R10 2.64726 -0.00001 -0.00001 -0.00001 -0.00003 2.64724 R11 2.85417 0.00000 -0.00004 0.00000 -0.00003 2.85414 R12 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 R13 2.68408 0.00001 0.00006 -0.00001 0.00005 2.68413 R14 2.04940 0.00000 0.00000 0.00001 0.00001 2.04941 R15 2.70227 -0.00002 -0.00008 -0.00002 -0.00010 2.70217 R16 1.84661 0.00000 0.00000 0.00000 0.00000 1.84661 R17 1.83556 0.00000 0.00000 0.00000 0.00000 1.83556 R18 2.55316 0.00000 -0.00003 0.00000 -0.00003 2.55313 R19 2.28561 0.00000 0.00001 0.00000 0.00001 2.28562 R20 2.71327 0.00000 -0.00004 0.00001 -0.00003 2.71324 R21 2.06333 0.00000 0.00001 -0.00001 0.00000 2.06333 R22 2.06631 0.00000 0.00001 0.00000 0.00001 2.06632 R23 2.06261 0.00000 0.00001 0.00000 0.00001 2.06262 R24 2.90600 0.00000 0.00001 0.00002 0.00003 2.90603 R25 2.07416 0.00000 0.00000 0.00000 -0.00001 2.07415 R26 2.70235 0.00002 0.00001 0.00003 0.00004 2.70238 R27 2.89672 0.00000 -0.00001 0.00001 0.00000 2.89672 R28 2.92093 0.00000 0.00005 0.00001 0.00005 2.92098 R29 2.06032 0.00000 0.00000 0.00001 0.00001 2.06033 R30 2.65871 0.00001 0.00003 -0.00001 0.00002 2.65872 R31 2.71273 -0.00002 -0.00004 -0.00001 -0.00005 2.71268 R32 2.89941 0.00000 0.00001 -0.00001 0.00000 2.89941 R33 2.07586 0.00000 0.00000 0.00001 0.00001 2.07586 R34 2.67833 0.00000 -0.00001 0.00000 0.00000 2.67833 R35 2.95474 0.00000 0.00007 -0.00006 0.00001 2.95475 R36 2.07561 0.00000 -0.00002 0.00002 0.00000 2.07562 R37 2.67234 -0.00001 0.00003 -0.00005 -0.00002 2.67232 R38 2.06731 0.00000 0.00002 0.00000 0.00002 2.06733 R39 2.70521 -0.00001 -0.00004 -0.00001 -0.00005 2.70516 R40 1.85322 0.00001 0.00001 0.00001 0.00002 1.85324 R41 1.83837 -0.00001 -0.00001 -0.00002 -0.00003 1.83834 R42 2.51351 0.00002 -0.00001 0.00003 0.00002 2.51353 R43 2.29350 0.00000 0.00001 -0.00001 0.00001 2.29351 R44 1.86026 0.00000 0.00000 -0.00001 0.00000 1.86025 R45 2.89813 0.00001 0.00001 0.00003 0.00003 2.89817 R46 2.07549 0.00000 0.00000 -0.00001 -0.00001 2.07548 R47 2.69849 0.00000 -0.00001 0.00000 -0.00001 2.69848 R48 2.87529 0.00000 0.00000 -0.00001 -0.00002 2.87527 R49 2.93518 0.00001 -0.00001 0.00005 0.00005 2.93522 R50 2.06670 0.00000 0.00000 -0.00001 -0.00001 2.06670 R51 2.69244 -0.00001 -0.00003 -0.00001 -0.00005 2.69240 R52 2.65482 0.00002 0.00002 0.00003 0.00005 2.65487 R53 2.90568 0.00000 0.00001 -0.00002 -0.00001 2.90567 R54 2.07543 0.00000 0.00000 0.00001 0.00000 2.07543 R55 2.67503 0.00001 0.00002 -0.00001 0.00001 2.67504 R56 2.97522 -0.00001 0.00003 -0.00002 0.00001 2.97524 R57 2.06530 0.00000 0.00000 0.00000 0.00001 2.06531 R58 2.70007 -0.00001 -0.00002 0.00000 -0.00002 2.70005 R59 2.05596 0.00001 0.00001 0.00001 0.00001 2.05598 R60 2.70336 0.00001 0.00003 0.00000 0.00003 2.70339 R61 1.84283 0.00000 -0.00001 0.00001 0.00000 1.84283 R62 1.84627 -0.00001 0.00000 -0.00001 -0.00002 1.84625 R63 2.52216 0.00000 -0.00001 0.00000 -0.00001 2.52215 R64 2.29736 0.00001 0.00001 0.00001 0.00002 2.29738 R65 2.73107 0.00000 0.00000 0.00000 0.00000 2.73107 R66 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R67 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R68 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R69 2.95377 -0.00001 -0.00004 0.00000 -0.00004 2.95373 R70 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R71 2.66544 0.00001 0.00001 0.00001 0.00002 2.66546 R72 2.91390 -0.00001 -0.00002 -0.00002 -0.00004 2.91386 R73 2.93427 0.00001 0.00004 0.00001 0.00005 2.93432 R74 2.07054 0.00000 0.00000 -0.00001 0.00000 2.07054 R75 2.73107 -0.00003 -0.00007 -0.00004 -0.00011 2.73096 R76 2.59800 0.00000 0.00002 0.00000 0.00002 2.59802 R77 2.90015 -0.00001 0.00001 -0.00002 -0.00002 2.90013 R78 2.07693 0.00001 0.00000 0.00002 0.00002 2.07695 R79 2.69245 -0.00001 -0.00006 0.00000 -0.00006 2.69239 R80 2.89663 0.00000 -0.00001 0.00000 -0.00001 2.89662 R81 2.07025 0.00000 0.00000 0.00000 0.00000 2.07025 R82 2.68028 0.00000 0.00004 0.00001 0.00005 2.68032 R83 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R84 1.84293 -0.00001 0.00002 -0.00003 -0.00001 1.84292 R85 1.83645 -0.00001 -0.00003 0.00001 -0.00003 1.83643 R86 1.84936 -0.00001 -0.00001 -0.00001 -0.00002 1.84934 R87 2.52318 -0.00001 -0.00004 -0.00001 -0.00005 2.52313 R88 2.30049 0.00002 0.00002 0.00001 0.00003 2.30052 R89 2.72363 0.00000 0.00001 0.00001 0.00002 2.72365 R90 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R91 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R92 2.05855 0.00000 0.00000 0.00000 0.00000 2.05856 A1 2.16165 0.00000 -0.00001 0.00000 -0.00001 2.16164 A2 2.11007 0.00001 0.00005 0.00002 0.00006 2.11014 A3 2.01079 -0.00001 -0.00003 -0.00002 -0.00005 2.01074 A4 1.93771 0.00000 0.00009 -0.00003 0.00005 1.93777 A5 1.95454 0.00000 -0.00001 0.00001 -0.00001 1.95454 A6 1.88089 -0.00002 -0.00009 -0.00002 -0.00011 1.88078 A7 1.83405 0.00000 0.00002 0.00004 0.00006 1.83411 A8 1.92923 0.00000 -0.00006 0.00000 -0.00006 1.92917 A9 1.92809 0.00001 0.00006 0.00001 0.00007 1.92815 A10 1.90341 0.00000 -0.00002 0.00001 -0.00002 1.90339 A11 1.85840 0.00000 0.00006 -0.00002 0.00004 1.85844 A12 1.95237 0.00000 0.00002 -0.00001 0.00001 1.95238 A13 1.87708 0.00000 -0.00001 0.00001 0.00000 1.87708 A14 2.01043 0.00000 -0.00005 0.00002 -0.00003 2.01040 A15 1.85391 0.00000 0.00001 0.00000 0.00001 1.85392 A16 1.90421 0.00000 0.00007 -0.00002 0.00004 1.90426 A17 1.89705 0.00000 -0.00002 0.00002 0.00000 1.89705 A18 1.96868 0.00000 -0.00004 0.00001 -0.00003 1.96865 A19 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A20 1.95017 0.00000 -0.00001 0.00001 0.00000 1.95017 A21 1.82267 0.00000 0.00000 -0.00001 0.00000 1.82267 A22 2.15017 0.00000 -0.00003 0.00001 -0.00002 2.15014 A23 2.06542 0.00000 0.00002 0.00001 0.00003 2.06545 A24 2.06759 0.00000 0.00001 -0.00002 -0.00001 2.06758 A25 2.00746 0.00000 0.00002 -0.00002 0.00000 2.00746 A26 2.04478 -0.00002 -0.00007 0.00000 -0.00006 2.04472 A27 1.91589 -0.00001 -0.00004 -0.00002 -0.00005 1.91584 A28 1.88026 0.00000 -0.00002 0.00000 -0.00002 1.88024 A29 2.09164 -0.00002 -0.00002 -0.00001 -0.00003 2.09161 A30 2.10813 0.00001 0.00001 -0.00001 0.00000 2.10813 A31 2.08338 0.00001 0.00002 0.00002 0.00003 2.08342 A32 2.15553 -0.00002 -0.00003 -0.00001 -0.00004 2.15549 A33 1.83517 0.00000 0.00004 -0.00001 0.00003 1.83520 A34 1.95032 0.00000 0.00002 -0.00001 0.00000 1.95033 A35 1.93585 0.00000 -0.00002 0.00002 0.00000 1.93585 A36 1.90892 0.00000 -0.00001 0.00000 -0.00001 1.90891 A37 1.92063 0.00000 -0.00001 0.00001 -0.00001 1.92062 A38 1.91162 0.00000 -0.00002 0.00000 -0.00001 1.91161 A39 1.84876 0.00000 -0.00002 -0.00003 -0.00005 1.84871 A40 1.96376 0.00000 0.00000 -0.00006 -0.00005 1.96371 A41 2.00594 -0.00001 -0.00004 0.00009 0.00004 2.00598 A42 1.91893 0.00000 0.00001 0.00000 0.00000 1.91893 A43 1.86229 0.00000 0.00003 -0.00003 0.00000 1.86229 A44 1.86127 0.00000 0.00002 0.00003 0.00005 1.86132 A45 1.89744 0.00000 -0.00004 0.00005 0.00001 1.89745 A46 1.96630 0.00000 -0.00001 0.00001 -0.00001 1.96629 A47 1.98016 0.00000 0.00005 -0.00004 0.00002 1.98017 A48 1.85812 0.00000 -0.00002 -0.00003 -0.00005 1.85807 A49 1.80560 0.00000 -0.00001 0.00005 0.00005 1.80565 A50 1.94425 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D179 3.14117 0.00000 0.00002 0.00001 0.00003 3.14120 D180 -1.05337 0.00000 0.00002 0.00003 0.00005 -1.05331 D181 1.05551 0.00000 0.00002 0.00002 0.00004 1.05556 D182 -2.42815 0.00000 -0.00022 0.00001 -0.00022 -2.42837 D183 1.73676 0.00000 -0.00019 0.00003 -0.00016 1.73660 D184 -0.35017 0.00000 -0.00022 0.00001 -0.00021 -0.35037 D185 1.84506 0.00000 -0.00024 -0.00002 -0.00027 1.84479 D186 -0.27322 0.00000 -0.00021 0.00000 -0.00021 -0.27342 D187 -2.36014 0.00000 -0.00024 -0.00002 -0.00026 -2.36040 D188 -0.42718 0.00000 -0.00018 0.00003 -0.00016 -0.42733 D189 -2.54546 0.00000 -0.00015 0.00005 -0.00010 -2.54555 D190 1.65081 0.00000 -0.00018 0.00003 -0.00014 1.65066 D191 -0.83411 0.00000 0.00016 0.00001 0.00018 -0.83394 D192 -2.87072 0.00000 0.00017 -0.00002 0.00015 -2.87056 D193 1.41257 -0.00001 0.00011 -0.00007 0.00004 1.41261 D194 2.36018 0.00000 -0.00006 -0.00008 -0.00013 2.36004 D195 -0.81581 0.00000 0.00012 -0.00017 -0.00004 -0.81586 D196 -1.89697 0.00000 -0.00006 -0.00006 -0.00012 -1.89710 D197 1.21022 0.00000 0.00012 -0.00015 -0.00003 1.21019 D198 0.10059 0.00000 -0.00001 -0.00002 -0.00003 0.10056 D199 -3.07540 0.00000 0.00016 -0.00011 0.00006 -3.07534 D200 1.74440 0.00000 -0.00032 -0.00012 -0.00044 1.74396 D201 -0.35805 0.00000 -0.00029 -0.00013 -0.00042 -0.35848 D202 -2.43997 0.00000 -0.00031 -0.00017 -0.00047 -2.44045 D203 -0.32457 0.00000 -0.00034 -0.00011 -0.00046 -0.32503 D204 -2.42702 0.00000 -0.00031 -0.00013 -0.00043 -2.42746 D205 1.77424 0.00000 -0.00033 -0.00016 -0.00049 1.77376 D206 -2.43373 -0.00001 -0.00041 -0.00018 -0.00059 -2.43432 D207 1.74700 -0.00001 -0.00037 -0.00019 -0.00057 1.74644 D208 -0.33492 -0.00001 -0.00039 -0.00023 -0.00062 -0.33553 D209 1.16832 -0.00001 0.00015 0.00005 0.00019 1.16851 D210 -0.92574 0.00000 0.00018 0.00007 0.00025 -0.92550 D211 -2.96629 0.00001 0.00017 0.00014 0.00031 -2.96598 D212 0.55211 0.00001 0.00021 0.00024 0.00045 0.55256 D213 2.68090 0.00000 0.00011 0.00021 0.00032 2.68123 D214 -1.56101 0.00000 0.00016 0.00019 0.00035 -1.56066 D215 -0.72343 0.00000 0.00028 0.00014 0.00041 -0.72302 D216 1.31228 0.00000 0.00031 0.00016 0.00047 1.31275 D217 -2.96636 0.00000 0.00031 0.00019 0.00050 -2.96586 D218 1.37617 0.00000 0.00021 0.00017 0.00038 1.37655 D219 -2.87131 0.00000 0.00024 0.00020 0.00043 -2.87087 D220 -0.86675 0.00000 0.00024 0.00022 0.00046 -0.86629 D221 -2.80810 0.00000 0.00031 0.00016 0.00047 -2.80763 D222 -0.77239 0.00000 0.00034 0.00018 0.00053 -0.77187 D223 1.23216 0.00001 0.00035 0.00021 0.00055 1.23271 D224 -2.82215 0.00000 -0.00052 -0.00008 -0.00060 -2.82276 D225 -0.70803 0.00000 -0.00055 -0.00009 -0.00064 -0.70867 D226 1.38660 0.00000 -0.00048 -0.00012 -0.00060 1.38600 D227 -1.05081 0.00000 0.00001 -0.00004 -0.00003 -1.05084 D228 1.03866 0.00000 0.00002 -0.00008 -0.00006 1.03860 D229 3.12747 0.00000 0.00002 -0.00005 -0.00003 3.12744 D230 -3.08539 0.00001 0.00001 -0.00005 -0.00004 -3.08543 D231 -0.99592 0.00000 0.00001 -0.00009 -0.00008 -0.99600 D232 1.09289 0.00000 0.00002 -0.00006 -0.00005 1.09284 D233 1.16052 0.00001 0.00005 -0.00007 -0.00002 1.16050 D234 -3.03319 0.00000 0.00005 -0.00012 -0.00006 -3.03325 D235 -0.94438 0.00000 0.00006 -0.00008 -0.00003 -0.94441 D236 1.07820 0.00000 -0.00015 -0.00008 -0.00023 1.07797 D237 -1.13605 0.00000 -0.00015 -0.00007 -0.00022 -1.13627 D238 3.09629 0.00000 -0.00014 -0.00008 -0.00022 3.09607 D239 3.10301 0.00000 0.00011 0.00004 0.00015 3.10316 D240 -0.00380 0.00000 -0.00007 0.00013 0.00006 -0.00374 D241 -0.98627 0.00000 -0.00008 -0.00001 -0.00009 -0.98636 D242 1.12278 0.00000 -0.00007 -0.00001 -0.00008 1.12269 D243 -3.07745 0.00000 -0.00007 -0.00002 -0.00009 -3.07754 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005364 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-6.740520D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:24:36 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.190064 -0.091080 -0.599348 2 6 0 5.837450 -0.416126 1.324040 3 6 0 6.590649 0.737459 1.994686 4 6 0 6.838890 1.848384 0.954999 5 6 0 7.300981 1.220519 -0.338601 6 1 0 7.570851 0.338076 2.293720 7 1 0 5.900866 2.393594 0.792212 8 1 0 7.747410 1.859405 -1.092700 9 1 0 5.664873 -1.234652 2.029032 10 8 0 6.590536 -0.998016 0.254583 11 8 0 4.611261 0.091279 0.845117 12 8 0 5.961681 1.155020 3.174704 13 1 0 4.999404 1.236339 3.025391 14 8 0 7.748556 2.838111 1.413723 15 1 0 8.595090 2.399017 1.598298 16 6 0 7.681495 -0.664805 -1.901759 17 8 0 8.074789 -1.955958 -1.961762 18 8 0 7.722162 0.014776 -2.901458 19 6 0 8.456657 -2.722442 -0.809303 20 1 0 9.162167 -3.467296 -1.182968 21 1 0 8.949320 -2.102316 -0.055410 22 1 0 7.590579 -3.216922 -0.365738 23 6 0 2.196224 -0.121816 1.084906 24 6 0 1.261085 -0.344863 -1.146203 25 6 0 2.009117 -1.697041 -1.110152 26 6 0 3.461818 -1.421499 -0.700496 27 6 0 3.519749 -0.826963 0.744485 28 1 0 1.536300 -0.899502 1.490386 29 1 0 2.008335 -2.098171 -2.132793 30 1 0 4.024269 -2.364816 -0.715242 31 1 0 3.663874 -1.634166 1.468678 32 1 0 1.556248 0.194334 -2.046680 33 8 0 1.589362 0.485357 -0.058804 34 8 0 -0.160595 -0.482015 -1.289889 35 8 0 1.458682 -2.629735 -0.195893 36 1 0 0.643651 -2.993642 -0.602159 37 8 0 3.977769 -0.516389 -1.656702 38 1 0 4.606825 0.064927 -1.195490 39 6 0 2.302162 0.968885 2.156760 40 8 0 1.464095 1.993478 2.026260 41 8 0 3.058233 0.865782 3.100543 42 6 0 -2.153711 0.340707 -0.288717 43 6 0 -3.792691 -1.220887 -0.982317 44 6 0 -3.090444 -2.164898 0.031730 45 6 0 -1.558403 -2.115000 -0.089187 46 6 0 -0.990707 -0.647211 -0.135399 47 1 0 -2.728505 0.358452 0.646994 48 1 0 -3.406686 -3.191317 -0.197741 49 1 0 -1.161539 -2.629963 0.789320 50 1 0 -0.442398 -0.413481 0.774776 51 1 0 -4.004882 -1.742737 -1.919715 52 8 0 -2.978686 -0.114778 -1.361589 53 8 0 -4.980890 -0.764064 -0.387980 54 8 0 -3.406566 -1.830512 1.370420 55 1 0 -4.374263 -1.920707 1.450506 56 8 0 -1.134195 -2.850244 -1.238512 57 1 0 -0.907081 -2.178854 -1.910950 58 6 0 -1.659912 1.760294 -0.525321 59 8 0 -2.317160 2.394704 -1.498397 60 8 0 -0.791430 2.269538 0.156142 61 6 0 -1.910412 3.760491 -1.738905 62 1 0 -2.545132 4.108910 -2.552604 63 1 0 -2.061140 4.363453 -0.840860 64 1 0 -0.857199 3.792704 -2.025939 65 6 0 -7.416508 -0.741301 -0.290400 66 6 0 -7.149249 1.602768 0.114759 67 6 0 -6.216322 1.830028 -1.105535 68 6 0 -6.199613 0.598595 -2.021260 69 6 0 -6.151584 -0.699590 -1.207649 70 1 0 -8.155281 -1.388178 -0.778331 71 1 0 -5.197164 2.029034 -0.745423 72 1 0 -7.146091 0.597623 -2.572953 73 1 0 -6.155166 -1.560645 -1.885930 74 1 0 -6.560972 1.329821 0.997908 75 8 0 -8.052394 0.512436 -0.175053 76 8 0 -7.888880 2.718820 0.426985 77 1 0 -8.054672 3.185925 -0.412899 78 8 0 -6.698609 2.957560 -1.830784 79 1 0 -6.302598 2.906837 -2.716780 80 8 0 -5.182429 0.710034 -3.003443 81 1 0 -4.320168 0.756357 -2.542932 82 6 0 -7.111994 -1.424294 1.058079 83 8 0 -7.619466 -0.754467 2.095632 84 8 0 -6.508146 -2.477175 1.152056 85 1 0 0.921859 1.916194 1.208301 86 6 0 -7.419635 -1.355863 3.390127 87 1 0 -7.825786 -2.369730 3.404596 88 1 0 -6.354274 -1.391161 3.633463 89 1 0 -7.951041 -0.712693 4.090558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316327 0.0221669 0.0218624 Leave Link 202 at Thu Mar 27 14:24:36 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.4839360102 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 14:24:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 734 736 738 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:24:39 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:24:39 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000073 -0.000011 0.000032 Rot= 1.000000 -0.000016 0.000003 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 14:24:41 2014, MaxMem= 1048576000 cpu: 14.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96996246446 DIIS: error= 2.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96996246446 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.339 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=1.73D-04 OVMax= 2.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 E= -2856.96996539493 Delta-E= -0.000002930470 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96996539493 IErMin= 2 ErrMin= 3.39D-06 ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-01 0.106D+01 Coeff: -0.629D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=2.55D-05 DE=-2.93D-06 OVMax= 4.44D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 1.00D+00 1.08D+00 E= -2856.96996540382 Delta-E= -0.000000008897 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96996540382 IErMin= 2 ErrMin= 3.39D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.634D+00 0.414D+00 Coeff: -0.475D-01 0.634D+00 0.414D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=2.28D-05 DE=-8.90D-09 OVMax= 3.05D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.09D+00 5.09D-01 E= -2856.96996543271 Delta-E= -0.000000028891 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96996543271 IErMin= 4 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.207D+00 0.224D+00 0.586D+00 Coeff: -0.171D-01 0.207D+00 0.224D+00 0.586D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=6.57D-08 MaxDP=7.96D-06 DE=-2.89D-08 OVMax= 1.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.19D-08 CP: 1.00D+00 1.09D+00 5.60D-01 7.44D-01 E= -2856.96996543391 Delta-E= -0.000000001195 Rises=F Damp=F DIIS: error= 7.39D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96996543391 IErMin= 5 ErrMin= 7.39D-07 ErrMax= 7.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-10 BMatP= 2.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.550D-01 0.932D-01 0.381D+00 0.476D+00 Coeff: -0.509D-02 0.550D-01 0.932D-01 0.381D+00 0.476D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=2.99D-06 DE=-1.20D-09 OVMax= 4.18D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.10D+00 5.66D-01 8.11D-01 6.30D-01 E= -2856.96996543423 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96996543423 IErMin= 6 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 6.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03-0.779D-03 0.159D-01 0.106D+00 0.229D+00 0.650D+00 Coeff: -0.242D-03-0.779D-03 0.159D-01 0.106D+00 0.229D+00 0.650D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.06D-09 MaxDP=7.24D-07 DE=-3.20D-10 OVMax= 8.93D-07 SCF Done: E(RB3LYP) = -2856.96996543 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0086 KE= 2.832474979846D+03 PE=-2.224031936277D+04 EE= 8.776390481483D+03 Leave Link 502 at Thu Mar 27 14:26:36 2014, MaxMem= 1048576000 cpu: 915.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 14:26:37 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 14:26:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 14:27:32 2014, MaxMem= 1048576000 cpu: 438.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73328452D+00-1.58185202D+00-3.67693062D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009594 0.000022074 -0.000010644 2 6 -0.000009735 0.000001763 -0.000007083 3 6 0.000001031 0.000002179 -0.000001021 4 6 0.000002020 0.000005454 0.000008299 5 6 -0.000001203 -0.000015418 0.000001911 6 1 0.000000527 -0.000004145 -0.000001958 7 1 0.000001030 0.000001195 -0.000002105 8 1 -0.000000504 0.000001673 -0.000000629 9 1 0.000001482 -0.000000395 0.000002803 10 8 -0.000003096 -0.000015696 0.000009861 11 8 0.000000595 -0.000000424 0.000007003 12 8 0.000000623 0.000000827 -0.000002441 13 1 0.000001038 -0.000003935 -0.000002171 14 8 -0.000002937 -0.000004826 -0.000000229 15 1 0.000001628 0.000000042 -0.000001850 16 6 -0.000004271 0.000007270 -0.000009616 17 8 0.000002843 -0.000002644 -0.000008457 18 8 -0.000001292 -0.000005460 0.000006759 19 6 -0.000000027 -0.000006082 0.000008304 20 1 -0.000000337 -0.000000268 -0.000002024 21 1 0.000000273 -0.000000415 -0.000001693 22 1 -0.000000693 0.000000408 -0.000002457 23 6 0.000005198 0.000004488 0.000006422 24 6 -0.000011415 -0.000015662 -0.000002606 25 6 -0.000009709 0.000002381 0.000000704 26 6 0.000008309 0.000017444 0.000007434 27 6 0.000008178 -0.000013514 -0.000020646 28 1 -0.000000388 -0.000001005 0.000001611 29 1 0.000001977 0.000000648 -0.000001317 30 1 -0.000002666 -0.000006332 0.000002064 31 1 -0.000000186 -0.000001031 0.000002857 32 1 0.000001018 0.000000309 0.000000604 33 8 0.000004595 0.000013666 0.000001269 34 8 0.000006816 0.000001776 -0.000002206 35 8 0.000000150 -0.000000082 -0.000006936 36 1 -0.000000704 0.000002952 0.000001767 37 8 -0.000001484 -0.000003978 0.000004280 38 1 -0.000005078 0.000000279 -0.000004048 39 6 0.000008969 -0.000007786 0.000008174 40 8 -0.000007046 -0.000002299 -0.000002614 41 8 -0.000002765 -0.000000142 -0.000006452 42 6 -0.000005398 0.000009002 0.000001072 43 6 0.000012141 -0.000002475 -0.000007459 44 6 0.000000969 -0.000001954 0.000000244 45 6 0.000001428 0.000006790 -0.000001094 46 6 0.000001100 -0.000011359 0.000003697 47 1 0.000002068 -0.000000262 0.000000106 48 1 -0.000002377 0.000001418 0.000000277 49 1 0.000001767 -0.000001951 -0.000002895 50 1 -0.000002858 0.000001507 -0.000000690 51 1 -0.000000804 -0.000000311 0.000001200 52 8 -0.000003734 -0.000002293 0.000003354 53 8 -0.000002198 0.000014503 0.000003248 54 8 -0.000003616 0.000001769 -0.000000820 55 1 -0.000001672 -0.000001515 0.000000004 56 8 0.000003978 0.000008155 -0.000001709 57 1 -0.000001219 -0.000005466 0.000002641 58 6 -0.000006888 -0.000003429 -0.000009604 59 8 0.000003069 -0.000003419 0.000004369 60 8 0.000000957 0.000001002 0.000004377 61 6 -0.000000935 0.000003644 0.000001846 62 1 0.000000923 0.000000190 -0.000000066 63 1 0.000001385 -0.000000236 0.000000844 64 1 0.000000688 0.000000407 0.000000098 65 6 0.000006819 -0.000009810 0.000002916 66 6 -0.000008746 -0.000002251 -0.000006867 67 6 0.000000181 -0.000009324 0.000004983 68 6 0.000007410 0.000004098 -0.000003762 69 6 -0.000005140 -0.000010503 -0.000000258 70 1 -0.000000927 0.000001486 0.000000883 71 1 0.000002309 0.000001667 0.000002029 72 1 0.000000015 0.000001903 0.000001982 73 1 -0.000000552 0.000000751 -0.000000282 74 1 0.000000769 0.000002123 0.000001043 75 8 0.000005645 0.000015056 -0.000006041 76 8 0.000011244 0.000010704 -0.000012530 77 1 -0.000004768 -0.000004924 0.000012784 78 8 -0.000010473 0.000007790 0.000008318 79 1 0.000000026 -0.000002947 0.000002721 80 8 -0.000003128 0.000000186 0.000009188 81 1 -0.000001768 -0.000001812 -0.000001543 82 6 -0.000003515 0.000006806 -0.000002247 83 8 -0.000001216 -0.000000470 -0.000002103 84 8 0.000002919 -0.000003135 0.000002145 85 1 0.000000049 0.000003283 -0.000000741 86 6 0.000001759 -0.000000556 0.000003339 87 1 -0.000000432 0.000000502 0.000000137 88 1 -0.000000050 -0.000000206 -0.000000246 89 1 0.000000445 0.000000575 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022074 RMS 0.000005420 Leave Link 716 at Thu Mar 27 14:27:32 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016534 RMS 0.000003127 Search for a local minimum. Step number 59 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31268D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -8.64D-08 DEPred=-6.74D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.15D-03 DXMaxT set to 8.14D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 -1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 1 ITU= 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00132 0.00220 0.00253 0.00339 0.00386 Eigenvalues --- 0.00474 0.00555 0.00608 0.00649 0.00756 Eigenvalues --- 0.00780 0.00831 0.00920 0.00980 0.01098 Eigenvalues --- 0.01180 0.01200 0.01257 0.01271 0.01339 Eigenvalues --- 0.01431 0.01449 0.01475 0.01527 0.01542 Eigenvalues --- 0.01567 0.01622 0.01738 0.01833 0.01914 Eigenvalues --- 0.02043 0.02171 0.02193 0.02220 0.02296 Eigenvalues --- 0.02390 0.02669 0.03037 0.03076 0.03181 Eigenvalues --- 0.03556 0.03602 0.03626 0.03811 0.03965 Eigenvalues --- 0.04038 0.04108 0.04273 0.04447 0.04507 Eigenvalues --- 0.04566 0.04624 0.04782 0.04788 0.04861 Eigenvalues --- 0.04908 0.05057 0.05085 0.05252 0.05260 Eigenvalues --- 0.05311 0.05356 0.05431 0.05449 0.05505 Eigenvalues --- 0.05579 0.05662 0.05751 0.05794 0.05860 Eigenvalues --- 0.06021 0.06228 0.06245 0.06482 0.06607 Eigenvalues --- 0.06662 0.06755 0.06797 0.06935 0.06955 Eigenvalues --- 0.07103 0.07219 0.07416 0.07562 0.07652 Eigenvalues --- 0.07715 0.07731 0.07835 0.07989 0.08363 Eigenvalues --- 0.08486 0.08877 0.09155 0.09348 0.09739 Eigenvalues --- 0.09965 0.10107 0.10232 0.10269 0.10296 Eigenvalues --- 0.10554 0.10697 0.10703 0.10720 0.11686 Eigenvalues --- 0.11865 0.12226 0.12956 0.13146 0.13344 Eigenvalues --- 0.14833 0.15735 0.15837 0.15883 0.15941 Eigenvalues --- 0.15986 0.15999 0.16000 0.16009 0.16010 Eigenvalues --- 0.16015 0.16029 0.16067 0.16084 0.16103 Eigenvalues --- 0.16162 0.16271 0.16390 0.16611 0.16634 Eigenvalues --- 0.17208 0.17384 0.17590 0.17879 0.18203 Eigenvalues --- 0.18433 0.18752 0.19073 0.19592 0.19644 Eigenvalues --- 0.20020 0.20108 0.20495 0.20845 0.21555 Eigenvalues --- 0.21965 0.22331 0.23044 0.23236 0.23653 Eigenvalues --- 0.23855 0.24091 0.24624 0.24831 0.24993 Eigenvalues --- 0.25030 0.25087 0.25109 0.25337 0.25503 Eigenvalues --- 0.25634 0.25923 0.26757 0.26806 0.27124 Eigenvalues --- 0.27180 0.27441 0.27735 0.27882 0.27918 Eigenvalues --- 0.28093 0.28537 0.29016 0.29450 0.29866 Eigenvalues --- 0.30322 0.30419 0.30484 0.30537 0.30614 Eigenvalues --- 0.30665 0.30718 0.30753 0.30839 0.30866 Eigenvalues --- 0.30905 0.30932 0.30959 0.31041 0.31056 Eigenvalues --- 0.31079 0.31091 0.31182 0.31525 0.31637 Eigenvalues --- 0.31711 0.31776 0.31804 0.31815 0.31897 Eigenvalues --- 0.31932 0.31953 0.31957 0.32102 0.32357 Eigenvalues --- 0.32436 0.33426 0.33554 0.33847 0.34503 Eigenvalues --- 0.36097 0.37380 0.37809 0.38578 0.39520 Eigenvalues --- 0.39682 0.40128 0.40333 0.40692 0.40879 Eigenvalues --- 0.41339 0.41584 0.41740 0.41949 0.42139 Eigenvalues --- 0.42776 0.43052 0.43332 0.43695 0.43784 Eigenvalues --- 0.43966 0.44414 0.44556 0.45375 0.46212 Eigenvalues --- 0.46649 0.47393 0.48435 0.50578 0.51957 Eigenvalues --- 0.52357 0.52584 0.53319 0.53363 0.53782 Eigenvalues --- 0.53820 0.53967 0.54037 0.54161 0.54259 Eigenvalues --- 0.54704 0.55200 0.55535 0.56318 0.61681 Eigenvalues --- 0.66680 0.69809 0.88170 0.89280 0.90539 Eigenvalues --- 0.90808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-9.88512865D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.40D-07 SmlDif= 1.00D-05 RMS Error= 0.8948606815D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.13755 0.00808 -0.23743 0.01918 0.07262 Iteration 1 RMS(Cart)= 0.00039229 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.02D-03 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53574 -0.00001 0.00000 -0.00001 -0.00001 2.53573 R2 2.61245 0.00002 0.00001 0.00003 0.00004 2.61249 R3 2.84524 0.00000 0.00001 0.00000 0.00001 2.84525 R4 2.89556 0.00000 0.00000 0.00000 0.00000 2.89556 R5 2.06731 0.00000 0.00000 0.00001 0.00001 2.06732 R6 2.70533 0.00000 -0.00003 0.00000 -0.00003 2.70530 R7 2.66603 0.00000 0.00003 -0.00001 0.00002 2.66605 R8 2.91332 0.00000 0.00001 -0.00001 0.00000 2.91333 R9 2.07846 0.00000 0.00000 0.00001 0.00000 2.07846 R10 2.64724 0.00000 0.00000 -0.00001 -0.00001 2.64722 R11 2.85414 0.00000 -0.00001 0.00000 0.00000 2.85413 R12 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 R13 2.68413 0.00000 0.00002 -0.00001 0.00001 2.68414 R14 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R15 2.70217 0.00000 -0.00003 0.00000 -0.00003 2.70214 R16 1.84661 0.00000 0.00000 0.00000 0.00000 1.84661 R17 1.83556 0.00000 0.00000 0.00000 0.00000 1.83556 R18 2.55313 0.00001 -0.00001 0.00001 0.00000 2.55313 R19 2.28562 -0.00001 0.00000 -0.00001 -0.00001 2.28561 R20 2.71324 0.00001 -0.00001 0.00001 0.00000 2.71325 R21 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R22 2.06632 0.00000 0.00000 0.00000 0.00000 2.06632 R23 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R24 2.90603 0.00001 0.00001 0.00001 0.00002 2.90605 R25 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R26 2.70238 0.00001 0.00001 0.00001 0.00002 2.70240 R27 2.89672 0.00000 0.00000 -0.00001 -0.00002 2.89671 R28 2.92098 -0.00001 0.00001 -0.00002 0.00000 2.92097 R29 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R30 2.65872 0.00001 0.00002 0.00001 0.00003 2.65875 R31 2.71268 0.00000 -0.00003 0.00000 -0.00003 2.71265 R32 2.89941 0.00000 0.00000 0.00002 0.00002 2.89943 R33 2.07586 0.00000 0.00000 0.00000 0.00000 2.07587 R34 2.67833 0.00000 -0.00001 -0.00001 -0.00002 2.67831 R35 2.95475 -0.00001 0.00001 -0.00003 -0.00003 2.95472 R36 2.07562 0.00000 0.00000 0.00001 0.00001 2.07563 R37 2.67232 -0.00001 -0.00001 0.00000 -0.00001 2.67231 R38 2.06733 0.00000 0.00000 0.00001 0.00001 2.06734 R39 2.70516 0.00000 -0.00001 0.00000 -0.00001 2.70515 R40 1.85324 0.00000 0.00001 0.00000 0.00000 1.85324 R41 1.83834 0.00000 -0.00001 0.00000 -0.00001 1.83833 R42 2.51353 0.00001 0.00000 0.00001 0.00002 2.51355 R43 2.29351 -0.00001 0.00000 0.00000 0.00000 2.29350 R44 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 R45 2.89817 0.00001 0.00001 0.00001 0.00002 2.89819 R46 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 R47 2.69848 0.00000 -0.00001 0.00001 0.00000 2.69848 R48 2.87527 0.00000 0.00000 -0.00001 -0.00002 2.87525 R49 2.93522 0.00000 -0.00001 0.00001 0.00001 2.93523 R50 2.06670 0.00000 0.00000 0.00000 0.00000 2.06669 R51 2.69240 0.00000 -0.00002 -0.00001 -0.00003 2.69237 R52 2.65487 0.00001 0.00001 0.00001 0.00003 2.65490 R53 2.90567 0.00000 0.00000 0.00000 0.00001 2.90568 R54 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 R55 2.67504 0.00000 0.00001 -0.00001 0.00000 2.67504 R56 2.97524 -0.00001 0.00001 -0.00003 -0.00002 2.97521 R57 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R58 2.70005 0.00000 -0.00001 0.00000 -0.00001 2.70004 R59 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 R60 2.70339 0.00000 0.00002 -0.00001 0.00000 2.70340 R61 1.84283 0.00000 -0.00001 0.00001 0.00000 1.84284 R62 1.84625 -0.00001 0.00000 -0.00001 -0.00001 1.84624 R63 2.52215 -0.00001 -0.00001 0.00000 -0.00002 2.52213 R64 2.29738 0.00000 0.00001 0.00000 0.00001 2.29740 R65 2.73107 0.00000 0.00000 0.00000 0.00001 2.73108 R66 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R67 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R68 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R69 2.95373 0.00000 -0.00001 -0.00001 -0.00002 2.95371 R70 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R71 2.66546 0.00001 0.00001 0.00001 0.00002 2.66548 R72 2.91386 0.00000 -0.00001 -0.00001 -0.00002 2.91384 R73 2.93432 -0.00002 0.00001 -0.00005 -0.00004 2.93428 R74 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R75 2.73096 -0.00001 -0.00005 -0.00001 -0.00006 2.73090 R76 2.59802 0.00000 0.00001 0.00000 0.00000 2.59802 R77 2.90013 0.00000 0.00000 0.00001 0.00001 2.90015 R78 2.07695 0.00000 0.00001 0.00000 0.00001 2.07696 R79 2.69239 0.00000 -0.00002 0.00001 -0.00001 2.69238 R80 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R81 2.07025 0.00000 0.00000 0.00000 0.00000 2.07025 R82 2.68032 -0.00001 0.00000 -0.00001 0.00000 2.68032 R83 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R84 1.84292 -0.00001 0.00000 -0.00002 -0.00002 1.84291 R85 1.83643 0.00000 -0.00001 0.00000 -0.00001 1.83642 R86 1.84934 0.00000 -0.00001 0.00000 -0.00001 1.84933 R87 2.52313 0.00000 -0.00001 -0.00001 -0.00002 2.52311 R88 2.30052 0.00000 0.00001 0.00001 0.00002 2.30054 R89 2.72365 0.00000 0.00001 0.00001 0.00001 2.72366 R90 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R91 2.06617 0.00000 0.00000 0.00000 0.00000 2.06616 R92 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 A1 2.16164 0.00000 -0.00001 0.00000 -0.00001 2.16163 A2 2.11014 0.00000 0.00002 0.00001 0.00003 2.11017 A3 2.01074 0.00000 -0.00001 -0.00001 -0.00002 2.01071 A4 1.93777 0.00000 0.00002 -0.00003 -0.00001 1.93776 A5 1.95454 0.00000 0.00000 0.00000 -0.00001 1.95453 A6 1.88078 0.00000 -0.00005 0.00002 -0.00002 1.88076 A7 1.83411 0.00000 0.00002 0.00000 0.00002 1.83412 A8 1.92917 0.00000 -0.00003 0.00002 -0.00001 1.92916 A9 1.92815 0.00000 0.00004 -0.00001 0.00004 1.92819 A10 1.90339 0.00000 0.00000 0.00002 0.00001 1.90340 A11 1.85844 0.00000 0.00002 -0.00002 0.00000 1.85844 A12 1.95238 0.00000 0.00000 -0.00001 -0.00001 1.95236 A13 1.87708 0.00000 0.00000 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-0.00006 -2.20360 D163 -0.16890 0.00000 0.00006 -0.00014 -0.00008 -0.16898 D164 1.93152 0.00000 0.00005 -0.00015 -0.00010 1.93142 D165 2.01241 0.00000 0.00006 -0.00015 -0.00008 2.01233 D166 -2.23613 0.00000 0.00006 -0.00017 -0.00011 -2.23624 D167 -0.13572 0.00000 0.00005 -0.00017 -0.00013 -0.13584 D168 -0.04347 0.00000 0.00008 -0.00013 -0.00004 -0.04352 D169 1.99117 0.00000 0.00007 -0.00015 -0.00007 1.99110 D170 -2.19160 0.00000 0.00007 -0.00015 -0.00009 -2.19169 D171 1.81174 0.00000 -0.00015 0.00004 -0.00011 1.81163 D172 -0.37872 0.00000 -0.00017 0.00006 -0.00011 -0.37883 D173 -2.45752 0.00000 -0.00017 0.00007 -0.00011 -2.45763 D174 2.74680 0.00000 -0.00009 0.00001 -0.00008 2.74672 D175 -1.45699 0.00000 -0.00008 -0.00002 -0.00010 -1.45708 D176 0.65714 0.00000 -0.00009 -0.00001 -0.00010 0.65704 D177 3.11356 0.00000 0.00005 0.00004 0.00008 3.11364 D178 0.02738 0.00000 0.00003 0.00001 0.00004 0.02742 D179 3.14120 0.00000 0.00001 0.00001 0.00002 3.14122 D180 -1.05331 0.00000 0.00002 0.00002 0.00004 -1.05328 D181 1.05556 0.00000 0.00002 0.00001 0.00003 1.05559 D182 -2.42837 0.00000 -0.00010 -0.00004 -0.00014 -2.42851 D183 1.73660 0.00000 -0.00009 0.00002 -0.00007 1.73653 D184 -0.35037 0.00000 -0.00010 -0.00001 -0.00011 -0.35048 D185 1.84479 0.00000 -0.00010 -0.00005 -0.00014 1.84465 D186 -0.27342 0.00000 -0.00008 0.00001 -0.00008 -0.27350 D187 -2.36040 0.00000 -0.00009 -0.00002 -0.00011 -2.36051 D188 -0.42733 0.00000 -0.00008 -0.00002 -0.00010 -0.42743 D189 -2.54555 0.00000 -0.00007 0.00004 -0.00003 -2.54558 D190 1.65066 0.00000 -0.00008 0.00001 -0.00007 1.65059 D191 -0.83394 0.00000 0.00006 -0.00003 0.00003 -0.83390 D192 -2.87056 0.00000 0.00007 -0.00005 0.00003 -2.87054 D193 1.41261 0.00000 0.00005 -0.00005 0.00000 1.41260 D194 2.36004 0.00000 0.00007 -0.00013 -0.00006 2.35998 D195 -0.81586 0.00000 0.00010 -0.00007 0.00002 -0.81583 D196 -1.89710 0.00000 0.00006 -0.00010 -0.00003 -1.89713 D197 1.21019 0.00000 0.00009 -0.00004 0.00005 1.21024 D198 0.10056 0.00000 0.00008 -0.00010 -0.00002 0.10054 D199 -3.07534 0.00000 0.00011 -0.00004 0.00007 -3.07528 D200 1.74396 0.00000 -0.00016 -0.00009 -0.00025 1.74371 D201 -0.35848 0.00000 -0.00016 -0.00011 -0.00027 -0.35875 D202 -2.44045 0.00000 -0.00017 -0.00010 -0.00027 -2.44071 D203 -0.32503 0.00000 -0.00018 -0.00010 -0.00028 -0.32531 D204 -2.42746 0.00000 -0.00018 -0.00012 -0.00031 -2.42776 D205 1.77376 0.00000 -0.00019 -0.00011 -0.00030 1.77346 D206 -2.43432 0.00000 -0.00022 -0.00010 -0.00033 -2.43464 D207 1.74644 0.00000 -0.00022 -0.00013 -0.00035 1.74609 D208 -0.33553 0.00000 -0.00023 -0.00011 -0.00034 -0.33588 D209 1.16851 0.00000 0.00009 0.00008 0.00017 1.16868 D210 -0.92550 0.00000 0.00011 0.00008 0.00018 -0.92531 D211 -2.96598 0.00000 0.00012 0.00006 0.00017 -2.96581 D212 0.55256 0.00000 0.00024 0.00012 0.00036 0.55292 D213 2.68123 0.00000 0.00018 0.00011 0.00029 2.68152 D214 -1.56066 0.00001 0.00021 0.00015 0.00036 -1.56031 D215 -0.72302 0.00000 0.00015 0.00009 0.00024 -0.72277 D216 1.31275 0.00000 0.00016 0.00010 0.00026 1.31300 D217 -2.96586 0.00000 0.00017 0.00010 0.00027 -2.96559 D218 1.37655 0.00000 0.00014 0.00011 0.00025 1.37680 D219 -2.87087 0.00000 0.00015 0.00012 0.00027 -2.87060 D220 -0.86629 0.00000 0.00015 0.00013 0.00028 -0.86601 D221 -2.80763 0.00001 0.00019 0.00014 0.00033 -2.80730 D222 -0.77187 0.00000 0.00020 0.00015 0.00035 -0.77152 D223 1.23271 0.00001 0.00020 0.00016 0.00036 1.23307 D224 -2.82276 0.00000 -0.00003 -0.00023 -0.00025 -2.82301 D225 -0.70867 0.00000 -0.00005 -0.00024 -0.00028 -0.70895 D226 1.38600 0.00000 -0.00002 -0.00020 -0.00022 1.38579 D227 -1.05084 0.00000 -0.00002 -0.00001 -0.00003 -1.05087 D228 1.03860 0.00000 -0.00001 -0.00005 -0.00006 1.03854 D229 3.12744 0.00000 -0.00001 -0.00002 -0.00003 3.12741 D230 -3.08543 0.00000 -0.00002 -0.00001 -0.00003 -3.08546 D231 -0.99600 0.00000 -0.00001 -0.00005 -0.00006 -0.99605 D232 1.09284 0.00000 0.00000 -0.00002 -0.00003 1.09281 D233 1.16050 0.00000 -0.00001 0.00000 -0.00002 1.16048 D234 -3.03325 0.00000 -0.00001 -0.00004 -0.00005 -3.03330 D235 -0.94441 0.00000 0.00000 -0.00002 -0.00002 -0.94443 D236 1.07797 0.00000 0.00000 -0.00002 -0.00002 1.07795 D237 -1.13627 0.00000 0.00000 -0.00003 -0.00003 -1.13630 D238 3.09607 0.00000 0.00000 -0.00002 -0.00002 3.09605 D239 3.10316 0.00000 0.00002 0.00008 0.00010 3.10326 D240 -0.00374 0.00000 -0.00001 0.00002 0.00001 -0.00373 D241 -0.98636 0.00000 -0.00003 -0.00005 -0.00009 -0.98644 D242 1.12269 0.00000 -0.00003 -0.00005 -0.00009 1.12261 D243 -3.07754 0.00000 -0.00003 -0.00005 -0.00009 -3.07763 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002024 0.001800 NO RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.983920D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:27:32 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.190001 -0.091044 -0.599163 2 6 0 5.837378 -0.416335 1.324169 3 6 0 6.590597 0.737124 1.995006 4 6 0 6.838942 1.848192 0.955494 5 6 0 7.300974 1.220503 -0.338209 6 1 0 7.570764 0.337654 2.294040 7 1 0 5.900972 2.393521 0.792785 8 1 0 7.747354 1.859512 -1.092237 9 1 0 5.664726 -1.234943 2.029053 10 8 0 6.590486 -0.998102 0.254681 11 8 0 4.611218 0.091213 0.845294 12 8 0 5.961565 1.154555 3.175026 13 1 0 4.999293 1.235812 3.025643 14 8 0 7.748701 2.837763 1.414382 15 1 0 8.595223 2.398578 1.598798 16 6 0 7.681300 -0.664614 -1.901697 17 8 0 8.074819 -1.955692 -1.961830 18 8 0 7.721694 0.015032 -2.901358 19 6 0 8.456796 -2.722216 -0.809432 20 1 0 9.162414 -3.466939 -1.183156 21 1 0 8.949367 -2.102080 -0.055486 22 1 0 7.590780 -3.216853 -0.365919 23 6 0 2.196171 -0.121887 1.084885 24 6 0 1.261053 -0.344699 -1.146241 25 6 0 2.009126 -1.696855 -1.110349 26 6 0 3.461821 -1.421339 -0.700615 27 6 0 3.519722 -0.826995 0.744433 28 1 0 1.536237 -0.899651 1.490201 29 1 0 2.008408 -2.097835 -2.133052 30 1 0 4.024244 -2.364677 -0.715448 31 1 0 3.663771 -1.634305 1.468531 32 1 0 1.556200 0.194590 -2.046667 33 8 0 1.589372 0.485453 -0.058782 34 8 0 -0.160610 -0.481853 -1.289936 35 8 0 1.458708 -2.629705 -0.196254 36 1 0 0.643563 -2.993396 -0.602491 37 8 0 3.977782 -0.516143 -1.656725 38 1 0 4.606834 0.065151 -1.195492 39 6 0 2.301969 0.968646 2.156909 40 8 0 1.463734 1.993131 2.026561 41 8 0 3.058037 0.865514 3.100689 42 6 0 -2.153795 0.340805 -0.288891 43 6 0 -3.792736 -1.220801 -0.982454 44 6 0 -3.090469 -2.164826 0.031571 45 6 0 -1.558426 -2.114887 -0.089347 46 6 0 -0.990771 -0.647092 -0.135496 47 1 0 -2.728603 0.358583 0.646808 48 1 0 -3.406693 -3.191245 -0.197924 49 1 0 -1.161538 -2.629907 0.789116 50 1 0 -0.442548 -0.413342 0.774726 51 1 0 -4.005017 -1.742661 -1.919823 52 8 0 -2.978730 -0.114728 -1.361773 53 8 0 -4.980882 -0.763893 -0.388041 54 8 0 -3.406617 -1.830480 1.370267 55 1 0 -4.374302 -1.920812 1.450372 56 8 0 -1.134175 -2.850049 -1.238703 57 1 0 -0.907165 -2.178647 -1.911153 58 6 0 -1.659932 1.760354 -0.525540 59 8 0 -2.316927 2.394698 -1.498817 60 8 0 -0.791558 2.269615 0.156059 61 6 0 -1.909995 3.760419 -1.739411 62 1 0 -2.544536 4.108808 -2.553263 63 1 0 -2.060804 4.363498 -0.841458 64 1 0 -0.856729 3.792482 -2.026270 65 6 0 -7.416478 -0.741397 -0.290096 66 6 0 -7.149185 1.602682 0.114724 67 6 0 -6.216686 1.829924 -1.105873 68 6 0 -6.199947 0.598315 -2.021371 69 6 0 -6.151711 -0.699731 -1.207547 70 1 0 -8.155313 -1.388349 -0.777835 71 1 0 -5.197470 2.029267 -0.746095 72 1 0 -7.146477 0.597171 -2.572972 73 1 0 -6.155309 -1.560912 -1.885667 74 1 0 -6.560584 1.329798 0.997677 75 8 0 -8.052378 0.512347 -0.174781 76 8 0 -7.888681 2.718758 0.427192 77 1 0 -8.055042 3.185704 -0.412659 78 8 0 -6.699564 2.957195 -1.831124 79 1 0 -6.303668 2.906595 -2.717172 80 8 0 -5.182857 0.709621 -3.003664 81 1 0 -4.320564 0.756111 -2.543240 82 6 0 -7.111705 -1.424187 1.058418 83 8 0 -7.618979 -0.754225 2.095967 84 8 0 -6.507751 -2.477012 1.152439 85 1 0 0.921591 1.915977 1.208527 86 6 0 -7.418786 -1.355372 3.390529 87 1 0 -7.824929 -2.369237 3.405300 88 1 0 -6.353357 -1.390610 3.633571 89 1 0 -7.950005 -0.712065 4.090975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316314 0.0221669 0.0218630 Leave Link 202 at Thu Mar 27 14:27:32 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.4911937580 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 14:27:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 734 736 738 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:27:35 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:27:35 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= -0.000042 -0.000014 0.000039 Rot= 1.000000 -0.000008 0.000002 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 14:27:37 2014, MaxMem= 1048576000 cpu: 14.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96996480541 DIIS: error= 9.65D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96996480541 IErMin= 1 ErrMin= 9.65D-06 ErrMax= 9.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-07 BMatP= 3.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.339 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=9.98D-05 OVMax= 1.05D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 E= -2856.96996544746 Delta-E= -0.000000642051 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96996544746 IErMin= 2 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-09 BMatP= 3.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-01 0.106D+01 Coeff: -0.624D-01 0.106D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=1.79D-05 DE=-6.42D-07 OVMax= 2.15D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.08D+00 E= -2856.96996544919 Delta-E= -0.000000001732 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96996544919 IErMin= 2 ErrMin= 1.95D-06 ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-09 BMatP= 6.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.637D+00 0.411D+00 Coeff: -0.481D-01 0.637D+00 0.411D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.65D-05 DE=-1.73D-09 OVMax= 1.94D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.40D-08 CP: 1.00D+00 1.09D+00 4.99D-01 E= -2856.96996545629 Delta-E= -0.000000007105 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96996545629 IErMin= 4 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-10 BMatP= 6.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.212D+00 0.227D+00 0.579D+00 Coeff: -0.176D-01 0.212D+00 0.227D+00 0.579D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=5.25D-06 DE=-7.10D-09 OVMax= 6.50D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.10D+00 5.53D-01 7.47D-01 E= -2856.96996545639 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96996545639 IErMin= 5 ErrMin= 4.60D-07 ErrMax= 4.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 6.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.521D-01 0.930D-01 0.383D+00 0.477D+00 Coeff: -0.491D-02 0.521D-01 0.930D-01 0.383D+00 0.477D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.73D-06 DE=-9.82D-11 OVMax= 2.23D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.35D-09 CP: 1.00D+00 1.10D+00 5.62D-01 8.22D-01 6.13D-01 E= -2856.96996545661 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96996545661 IErMin= 6 ErrMin= 6.77D-08 ErrMax= 6.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-12 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.395D-02 0.123D-01 0.917D-01 0.199D+00 0.701D+00 Coeff: 0.102D-04-0.395D-02 0.123D-01 0.917D-01 0.199D+00 0.701D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=2.55D-07 DE=-2.18D-10 OVMax= 3.86D-07 SCF Done: E(RB3LYP) = -2856.96996546 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0086 KE= 2.832475120351D+03 PE=-2.224033457307D+04 EE= 8.776398293507D+03 Leave Link 502 at Thu Mar 27 14:29:29 2014, MaxMem= 1048576000 cpu: 898.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 14:29:30 2014, MaxMem= 1048576000 cpu: 4.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 14:29:30 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Mar 27 14:30:25 2014, MaxMem= 1048576000 cpu: 438.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73361398D+00-1.58168327D+00-3.68375694D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005269 0.000009541 -0.000004884 2 6 -0.000011969 0.000008357 -0.000001706 3 6 0.000004541 0.000000979 -0.000003627 4 6 0.000004232 0.000004519 0.000008561 5 6 -0.000002000 -0.000009135 -0.000002649 6 1 0.000000226 -0.000003411 -0.000002336 7 1 0.000001250 -0.000000252 -0.000001102 8 1 0.000000386 -0.000000003 -0.000000390 9 1 0.000002611 0.000000013 0.000000466 10 8 -0.000000996 -0.000010971 -0.000001855 11 8 0.000012535 -0.000003961 0.000001148 12 8 -0.000003742 0.000001029 0.000000739 13 1 -0.000000737 -0.000000691 0.000001593 14 8 -0.000003837 -0.000004968 -0.000000968 15 1 0.000000979 -0.000000602 -0.000001578 16 6 -0.000003307 0.000006793 -0.000004823 17 8 0.000001801 -0.000002361 -0.000006662 18 8 -0.000000424 -0.000002560 0.000003628 19 6 0.000000537 -0.000005854 0.000006975 20 1 -0.000000933 -0.000000150 -0.000001900 21 1 -0.000000119 -0.000000924 -0.000002135 22 1 -0.000000006 0.000000343 -0.000001902 23 6 0.000004684 0.000002790 0.000001314 24 6 0.000001685 -0.000003994 -0.000004693 25 6 -0.000004874 0.000001576 0.000002552 26 6 0.000005740 0.000008814 0.000004795 27 6 -0.000008551 -0.000010774 -0.000010203 28 1 -0.000002265 -0.000000754 0.000000517 29 1 0.000000720 0.000000754 -0.000001204 30 1 -0.000000981 -0.000002733 0.000000177 31 1 0.000000448 0.000000145 -0.000000468 32 1 0.000001272 0.000000118 0.000000209 33 8 -0.000000004 0.000000647 0.000001199 34 8 0.000005003 0.000003260 -0.000002285 35 8 -0.000001945 0.000002151 -0.000002165 36 1 0.000000454 -0.000001760 0.000000161 37 8 -0.000001207 -0.000003062 0.000001398 38 1 -0.000002482 0.000001139 0.000000700 39 6 0.000006781 -0.000003822 0.000004145 40 8 -0.000004146 -0.000000053 0.000001293 41 8 -0.000002862 -0.000000103 -0.000004165 42 6 -0.000002150 0.000005641 0.000001712 43 6 0.000007292 -0.000002762 -0.000001641 44 6 -0.000000591 -0.000001578 0.000004915 45 6 0.000002102 0.000004778 0.000000469 46 6 -0.000004419 -0.000007736 0.000005006 47 1 0.000000109 0.000000570 -0.000000725 48 1 -0.000000947 0.000000764 -0.000000562 49 1 0.000000666 -0.000000076 -0.000001392 50 1 0.000000410 0.000001304 -0.000000975 51 1 -0.000000645 0.000001268 0.000000649 52 8 -0.000002688 -0.000000086 0.000000231 53 8 -0.000004715 0.000006384 -0.000002604 54 8 0.000003238 -0.000000170 -0.000002992 55 1 -0.000001804 -0.000001333 0.000000532 56 8 -0.000002217 -0.000002397 -0.000002908 57 1 -0.000000816 -0.000000552 0.000001050 58 6 -0.000000940 0.000001348 -0.000002646 59 8 0.000000678 -0.000002049 0.000002034 60 8 -0.000000811 -0.000001173 0.000001955 61 6 -0.000000672 0.000001565 0.000001096 62 1 0.000000874 0.000000459 0.000000813 63 1 0.000000785 -0.000000013 0.000000476 64 1 0.000000283 0.000000759 0.000000408 65 6 0.000000277 -0.000005204 0.000000304 66 6 0.000004061 0.000007047 -0.000001307 67 6 -0.000003917 -0.000008429 0.000009283 68 6 0.000004584 0.000001566 -0.000006718 69 6 -0.000000677 -0.000003483 0.000003982 70 1 -0.000000674 0.000001484 0.000001433 71 1 0.000000965 0.000002469 -0.000001149 72 1 -0.000000058 0.000001901 0.000001352 73 1 -0.000000084 0.000001782 0.000000225 74 1 -0.000001736 0.000000169 0.000001282 75 8 -0.000002302 0.000003398 -0.000002978 76 8 0.000003690 0.000003645 -0.000001814 77 1 -0.000001855 -0.000003147 0.000006501 78 8 -0.000001599 0.000007872 -0.000000859 79 1 0.000000527 -0.000000098 -0.000001038 80 8 -0.000002263 0.000000343 0.000006886 81 1 -0.000000123 0.000000062 -0.000000544 82 6 0.000007100 0.000004058 -0.000000943 83 8 -0.000003937 -0.000001278 0.000001491 84 8 -0.000001645 -0.000000593 0.000000147 85 1 0.000001672 0.000000709 -0.000000319 86 6 0.000001102 0.000000605 0.000001151 87 1 -0.000000153 0.000000532 0.000000600 88 1 -0.000000305 -0.000000327 -0.000000061 89 1 0.000000561 -0.000000072 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012535 RMS 0.000003429 Leave Link 716 at Thu Mar 27 14:30:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010673 RMS 0.000001685 Search for a local minimum. Step number 60 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16849D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -2.24D-08 DEPred=-1.98D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.13D-03 DXMaxT set to 8.14D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 1 -1 1 -1 1 0 -1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 -1 -1 -1 -1 1 1 1 1 1 ITU= 1 1 1 0 1 -1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00135 0.00200 0.00241 0.00327 0.00389 Eigenvalues --- 0.00473 0.00543 0.00597 0.00662 0.00753 Eigenvalues --- 0.00785 0.00817 0.00934 0.00986 0.01084 Eigenvalues --- 0.01185 0.01211 0.01244 0.01270 0.01344 Eigenvalues --- 0.01374 0.01459 0.01483 0.01525 0.01549 Eigenvalues --- 0.01568 0.01618 0.01741 0.01849 0.01908 Eigenvalues --- 0.02046 0.02184 0.02192 0.02219 0.02296 Eigenvalues --- 0.02383 0.02661 0.03056 0.03067 0.03186 Eigenvalues --- 0.03554 0.03614 0.03688 0.03818 0.03944 Eigenvalues --- 0.04021 0.04113 0.04310 0.04483 0.04509 Eigenvalues --- 0.04571 0.04628 0.04773 0.04788 0.04860 Eigenvalues --- 0.04917 0.05060 0.05083 0.05222 0.05267 Eigenvalues --- 0.05312 0.05361 0.05447 0.05492 0.05512 Eigenvalues --- 0.05642 0.05664 0.05738 0.05816 0.05860 Eigenvalues --- 0.06011 0.06230 0.06285 0.06467 0.06618 Eigenvalues --- 0.06659 0.06745 0.06826 0.06938 0.06952 Eigenvalues --- 0.07098 0.07246 0.07431 0.07555 0.07648 Eigenvalues --- 0.07713 0.07763 0.07846 0.07984 0.08328 Eigenvalues --- 0.08508 0.08943 0.09157 0.09352 0.09707 Eigenvalues --- 0.09991 0.10112 0.10233 0.10269 0.10322 Eigenvalues --- 0.10528 0.10697 0.10703 0.10714 0.11659 Eigenvalues --- 0.11957 0.12230 0.12951 0.13138 0.13325 Eigenvalues --- 0.14852 0.15732 0.15811 0.15912 0.15945 Eigenvalues --- 0.15985 0.15998 0.15999 0.16009 0.16010 Eigenvalues --- 0.16015 0.16027 0.16057 0.16085 0.16102 Eigenvalues --- 0.16158 0.16276 0.16393 0.16612 0.16885 Eigenvalues --- 0.17241 0.17453 0.17561 0.17957 0.18172 Eigenvalues --- 0.18464 0.18798 0.19086 0.19442 0.19679 Eigenvalues --- 0.19892 0.20210 0.20404 0.20856 0.21567 Eigenvalues --- 0.21980 0.22403 0.23084 0.23274 0.23735 Eigenvalues --- 0.23826 0.24097 0.24621 0.24867 0.24993 Eigenvalues --- 0.25022 0.25089 0.25149 0.25335 0.25504 Eigenvalues --- 0.25621 0.25929 0.26767 0.26817 0.27123 Eigenvalues --- 0.27219 0.27426 0.27755 0.27844 0.27974 Eigenvalues --- 0.28289 0.28742 0.28934 0.29523 0.30029 Eigenvalues --- 0.30324 0.30416 0.30484 0.30519 0.30603 Eigenvalues --- 0.30671 0.30711 0.30749 0.30795 0.30877 Eigenvalues --- 0.30881 0.30933 0.30994 0.31057 0.31081 Eigenvalues --- 0.31086 0.31120 0.31252 0.31503 0.31599 Eigenvalues --- 0.31681 0.31776 0.31805 0.31825 0.31899 Eigenvalues --- 0.31943 0.31951 0.31973 0.32010 0.32365 Eigenvalues --- 0.32437 0.33443 0.33600 0.33922 0.34618 Eigenvalues --- 0.36308 0.37826 0.37933 0.38590 0.39660 Eigenvalues --- 0.39778 0.40101 0.40377 0.40693 0.40881 Eigenvalues --- 0.41431 0.41599 0.41684 0.41918 0.42087 Eigenvalues --- 0.42736 0.43054 0.43364 0.43686 0.43795 Eigenvalues --- 0.44079 0.44201 0.44550 0.45774 0.46025 Eigenvalues --- 0.46320 0.47467 0.48644 0.50492 0.51964 Eigenvalues --- 0.52453 0.52578 0.53296 0.53353 0.53780 Eigenvalues --- 0.53866 0.53897 0.54008 0.54145 0.54247 Eigenvalues --- 0.54297 0.54947 0.55373 0.56707 0.61881 Eigenvalues --- 0.66952 0.69757 0.88106 0.89195 0.90352 Eigenvalues --- 0.90798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.95057127D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.02D-07 SmlDif= 1.00D-05 RMS Error= 0.5225543495D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.09757 0.02423 -0.16210 -0.00528 0.04558 Iteration 1 RMS(Cart)= 0.00033843 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.59D-03 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53573 0.00000 0.00000 -0.00001 -0.00001 2.53572 R2 2.61249 0.00001 0.00001 0.00001 0.00002 2.61251 R3 2.84525 0.00000 0.00000 0.00000 0.00000 2.84525 R4 2.89556 0.00000 0.00000 0.00000 0.00000 2.89556 R5 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R6 2.70530 0.00001 -0.00001 0.00001 0.00000 2.70530 R7 2.66605 -0.00001 0.00000 -0.00002 -0.00001 2.66604 R8 2.91333 0.00000 0.00000 -0.00001 -0.00001 2.91332 R9 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 R10 2.64722 0.00001 0.00000 0.00001 0.00001 2.64723 R11 2.85413 0.00000 0.00000 0.00000 0.00001 2.85414 R12 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 R13 2.68414 -0.00001 0.00000 -0.00001 -0.00001 2.68413 R14 2.04941 0.00000 0.00000 0.00000 0.00000 2.04942 R15 2.70214 0.00001 -0.00001 0.00001 0.00001 2.70214 R16 1.84661 0.00000 0.00000 0.00000 0.00000 1.84660 R17 1.83556 0.00000 0.00000 0.00000 0.00000 1.83556 R18 2.55313 0.00001 0.00000 0.00001 0.00001 2.55314 R19 2.28561 0.00000 0.00000 0.00000 -0.00001 2.28560 R20 2.71325 0.00001 0.00000 0.00001 0.00001 2.71326 R21 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R22 2.06632 0.00000 0.00000 0.00000 0.00000 2.06632 R23 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R24 2.90605 0.00000 0.00000 0.00000 0.00000 2.90605 R25 2.07415 0.00000 0.00000 0.00001 0.00001 2.07416 R26 2.70240 0.00000 0.00001 0.00000 0.00001 2.70242 R27 2.89671 0.00000 0.00000 -0.00001 -0.00001 2.89670 R28 2.92097 0.00000 0.00000 0.00000 -0.00001 2.92097 R29 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R30 2.65875 0.00000 0.00001 0.00000 0.00001 2.65877 R31 2.71265 0.00000 -0.00001 0.00000 -0.00001 2.71264 R32 2.89943 0.00000 0.00001 0.00001 0.00001 2.89944 R33 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 R34 2.67831 0.00000 0.00000 0.00000 0.00000 2.67831 R35 2.95472 -0.00001 -0.00001 -0.00003 -0.00004 2.95468 R36 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R37 2.67231 0.00000 -0.00001 -0.00001 -0.00002 2.67229 R38 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 R39 2.70515 0.00001 0.00000 0.00001 0.00001 2.70516 R40 1.85324 0.00000 0.00000 0.00000 0.00000 1.85324 R41 1.83833 0.00000 0.00000 0.00000 0.00000 1.83833 R42 2.51355 0.00000 0.00001 0.00001 0.00001 2.51356 R43 2.29350 -0.00001 0.00000 0.00000 -0.00001 2.29350 R44 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 R45 2.89819 0.00000 0.00001 0.00001 0.00002 2.89821 R46 2.07548 0.00000 0.00000 0.00000 0.00000 2.07547 R47 2.69848 0.00000 0.00000 0.00000 0.00000 2.69848 R48 2.87525 0.00000 0.00000 -0.00001 -0.00001 2.87524 R49 2.93523 0.00000 0.00000 0.00001 0.00001 2.93524 R50 2.06669 0.00000 0.00000 0.00000 0.00000 2.06669 R51 2.69237 0.00000 -0.00001 0.00000 -0.00001 2.69236 R52 2.65490 0.00000 0.00001 0.00001 0.00002 2.65492 R53 2.90568 0.00000 0.00000 0.00000 0.00000 2.90567 R54 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 R55 2.67504 0.00000 0.00000 -0.00001 -0.00001 2.67504 R56 2.97521 0.00000 0.00000 -0.00001 -0.00001 2.97520 R57 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R58 2.70004 0.00000 0.00000 0.00001 0.00000 2.70005 R59 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 R60 2.70340 0.00000 0.00001 -0.00001 0.00000 2.70339 R61 1.84284 0.00000 0.00000 0.00001 0.00001 1.84284 R62 1.84624 0.00000 0.00000 0.00000 -0.00001 1.84623 R63 2.52213 0.00000 -0.00001 0.00000 -0.00001 2.52212 R64 2.29740 0.00000 0.00000 0.00000 0.00000 2.29740 R65 2.73108 0.00000 0.00000 0.00000 0.00000 2.73108 R66 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R67 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R68 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R69 2.95371 0.00000 0.00000 0.00000 -0.00001 2.95371 R70 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R71 2.66548 0.00001 0.00001 0.00001 0.00001 2.66549 R72 2.91384 0.00000 -0.00001 0.00000 0.00000 2.91384 R73 2.93428 0.00000 -0.00001 -0.00001 -0.00001 2.93427 R74 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R75 2.73090 0.00000 -0.00002 0.00001 -0.00001 2.73089 R76 2.59802 0.00000 0.00000 0.00000 0.00000 2.59802 R77 2.90015 0.00000 0.00000 0.00001 0.00001 2.90015 R78 2.07696 0.00000 0.00001 0.00000 0.00001 2.07697 R79 2.69238 0.00001 0.00000 0.00001 0.00001 2.69239 R80 2.89662 0.00000 0.00000 0.00000 0.00001 2.89663 R81 2.07025 0.00000 0.00000 0.00000 0.00000 2.07025 R82 2.68032 -0.00001 -0.00001 0.00000 -0.00001 2.68031 R83 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R84 1.84291 -0.00001 -0.00001 -0.00001 -0.00001 1.84289 R85 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 R86 1.84933 0.00000 0.00000 0.00000 0.00000 1.84932 R87 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0.00000 0.00004 -0.00014 -0.00010 1.49849 D147 -2.41413 0.00000 0.00004 0.00013 0.00018 -2.41396 D148 -0.29472 0.00000 0.00004 0.00014 0.00018 -0.29454 D149 1.71657 0.00000 0.00004 0.00014 0.00018 1.71675 D150 0.83491 0.00000 -0.00001 0.00008 0.00007 0.83497 D151 2.93165 0.00000 0.00000 0.00008 0.00008 2.93172 D152 -1.32906 0.00000 -0.00001 0.00007 0.00006 -1.32900 D153 2.89605 0.00000 -0.00001 0.00006 0.00005 2.89610 D154 -1.29039 0.00000 0.00000 0.00006 0.00006 -1.29033 D155 0.73208 0.00000 -0.00001 0.00005 0.00005 0.73213 D156 -1.31213 0.00000 -0.00001 0.00007 0.00006 -1.31208 D157 0.78461 0.00000 0.00000 0.00007 0.00007 0.78467 D158 2.80708 0.00000 -0.00001 0.00006 0.00005 2.80714 D159 1.05182 0.00000 0.00001 0.00008 0.00010 1.05192 D160 -3.07993 0.00000 0.00002 0.00007 0.00009 -3.07985 D161 -1.04195 0.00000 0.00002 0.00008 0.00009 -1.04185 D162 -2.20360 0.00000 0.00004 -0.00018 -0.00014 -2.20373 D163 -0.16898 0.00000 0.00003 -0.00016 -0.00013 -0.16911 D164 1.93142 0.00000 0.00003 -0.00018 -0.00015 1.93127 D165 2.01233 0.00000 0.00003 -0.00018 -0.00015 2.01218 D166 -2.23624 0.00000 0.00002 -0.00017 -0.00014 -2.23639 D167 -0.13584 0.00000 0.00002 -0.00018 -0.00016 -0.13600 D168 -0.04352 0.00000 0.00004 -0.00019 -0.00015 -0.04366 D169 1.99110 0.00000 0.00003 -0.00017 -0.00014 1.99096 D170 -2.19169 0.00000 0.00003 -0.00018 -0.00016 -2.19184 D171 1.81163 0.00000 -0.00005 0.00004 -0.00001 1.81162 D172 -0.37883 0.00000 -0.00005 0.00005 0.00000 -0.37884 D173 -2.45763 0.00000 -0.00005 0.00004 -0.00001 -2.45764 D174 2.74672 0.00000 -0.00004 0.00003 -0.00001 2.74671 D175 -1.45708 0.00000 -0.00005 0.00005 0.00000 -1.45708 D176 0.65704 0.00000 -0.00005 0.00003 -0.00002 0.65703 D177 3.11364 0.00000 0.00002 0.00000 0.00002 3.11366 D178 0.02742 0.00000 0.00001 0.00000 0.00001 0.02743 D179 3.14122 0.00000 0.00001 0.00000 0.00001 3.14123 D180 -1.05328 0.00000 0.00002 0.00000 0.00002 -1.05326 D181 1.05559 0.00000 0.00001 0.00000 0.00001 1.05560 D182 -2.42851 0.00000 -0.00004 0.00000 -0.00004 -2.42855 D183 1.73653 0.00000 -0.00002 0.00000 -0.00002 1.73650 D184 -0.35048 0.00000 -0.00003 -0.00001 -0.00003 -0.35052 D185 1.84465 0.00000 -0.00004 -0.00001 -0.00005 1.84460 D186 -0.27350 0.00000 -0.00002 -0.00001 -0.00003 -0.27353 D187 -2.36051 0.00000 -0.00003 -0.00002 -0.00004 -2.36055 D188 -0.42743 0.00000 -0.00002 -0.00001 -0.00003 -0.42746 D189 -2.54558 0.00000 -0.00001 -0.00001 -0.00001 -2.54560 D190 1.65059 0.00000 -0.00001 -0.00001 -0.00003 1.65057 D191 -0.83390 0.00000 0.00000 0.00002 0.00003 -0.83388 D192 -2.87054 0.00000 0.00000 0.00001 0.00001 -2.87053 D193 1.41260 0.00000 0.00000 0.00000 0.00000 1.41260 D194 2.35998 0.00000 0.00004 0.00004 0.00009 2.36007 D195 -0.81583 0.00000 0.00004 -0.00001 0.00003 -0.81580 D196 -1.89713 0.00000 0.00005 0.00005 0.00010 -1.89703 D197 1.21024 0.00000 0.00004 0.00000 0.00004 1.21028 D198 0.10054 0.00000 0.00005 0.00005 0.00011 0.10065 D199 -3.07528 0.00000 0.00005 0.00000 0.00005 -3.07522 D200 1.74371 0.00000 -0.00006 -0.00011 -0.00018 1.74353 D201 -0.35875 0.00000 -0.00007 -0.00012 -0.00019 -0.35894 D202 -2.44071 0.00000 -0.00007 -0.00011 -0.00018 -2.44089 D203 -0.32531 0.00000 -0.00007 -0.00010 -0.00017 -0.32548 D204 -2.42776 0.00000 -0.00007 -0.00011 -0.00018 -2.42794 D205 1.77346 0.00000 -0.00008 -0.00009 -0.00017 1.77328 D206 -2.43464 0.00000 -0.00009 -0.00012 -0.00021 -2.43485 D207 1.74609 0.00000 -0.00010 -0.00012 -0.00022 1.74587 D208 -0.33588 0.00000 -0.00010 -0.00011 -0.00021 -0.33609 D209 1.16868 0.00000 0.00005 0.00004 0.00009 1.16877 D210 -0.92531 0.00000 0.00005 0.00005 0.00010 -0.92521 D211 -2.96581 0.00000 0.00007 0.00006 0.00013 -2.96567 D212 0.55292 0.00000 0.00014 0.00009 0.00023 0.55315 D213 2.68152 0.00000 0.00012 0.00009 0.00021 2.68173 D214 -1.56031 0.00000 0.00013 0.00008 0.00021 -1.56009 D215 -0.72277 0.00000 0.00005 0.00012 0.00017 -0.72260 D216 1.31300 0.00000 0.00005 0.00014 0.00019 1.31319 D217 -2.96559 0.00000 0.00005 0.00014 0.00020 -2.96540 D218 1.37680 0.00000 0.00006 0.00013 0.00019 1.37699 D219 -2.87060 0.00000 0.00005 0.00015 0.00020 -2.87040 D220 -0.86601 0.00000 0.00006 0.00015 0.00021 -0.86580 D221 -2.80730 0.00000 0.00007 0.00011 0.00018 -2.80712 D222 -0.77152 0.00000 0.00007 0.00013 0.00019 -0.77133 D223 1.23307 0.00000 0.00007 0.00013 0.00020 1.23327 D224 -2.82301 0.00000 0.00006 -0.00015 -0.00009 -2.82310 D225 -0.70895 0.00000 0.00005 -0.00013 -0.00008 -0.70904 D226 1.38579 0.00000 0.00006 -0.00015 -0.00010 1.38569 D227 -1.05087 0.00000 0.00000 -0.00006 -0.00006 -1.05093 D228 1.03854 0.00000 -0.00001 -0.00006 -0.00007 1.03847 D229 3.12741 0.00000 0.00000 -0.00005 -0.00005 3.12736 D230 -3.08546 0.00000 0.00001 -0.00007 -0.00006 -3.08552 D231 -0.99605 0.00000 0.00000 -0.00007 -0.00007 -0.99612 D232 1.09281 0.00000 0.00001 -0.00006 -0.00005 1.09277 D233 1.16048 0.00000 0.00000 -0.00007 -0.00007 1.16041 D234 -3.03330 0.00000 0.00000 -0.00007 -0.00007 -3.03337 D235 -0.94443 0.00000 0.00000 -0.00006 -0.00005 -0.94448 D236 1.07795 0.00000 0.00002 -0.00004 -0.00002 1.07794 D237 -1.13630 0.00000 0.00002 -0.00004 -0.00002 -1.13632 D238 3.09605 0.00000 0.00002 -0.00004 -0.00002 3.09602 D239 3.10326 0.00000 0.00000 0.00001 0.00001 3.10327 D240 -0.00373 0.00000 0.00000 0.00006 0.00006 -0.00366 D241 -0.98644 0.00000 -0.00003 -0.00006 -0.00008 -0.98653 D242 1.12261 0.00000 -0.00003 -0.00006 -0.00008 1.12252 D243 -3.07763 0.00000 -0.00003 -0.00006 -0.00008 -3.07771 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-6.769004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3419 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3825 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5056 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R5 R(2,9) 1.094 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4316 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4108 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5417 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0999 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4008 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5103 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4204 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0845 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4299 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9772 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9713 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3511 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2095 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4358 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0919 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0934 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0915 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5378 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0976 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4301 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5329 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5457 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0903 -DE/DX = 0.0 ! ! R30 R(24,33) 1.407 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4355 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5343 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0985 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4173 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5636 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0984 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4141 -DE/DX = 0.0 ! ! R38 R(27,31) 1.094 -DE/DX = 0.0 ! ! R39 R(34,46) 1.4315 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9807 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9728 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3301 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2137 -DE/DX = 0.0 ! ! R44 R(40,85) 0.9844 -DE/DX = 0.0 ! ! R45 R(42,46) 1.5337 -DE/DX = 0.0 ! ! R46 R(42,47) 1.0983 -DE/DX = 0.0 ! ! R47 R(42,52) 1.428 -DE/DX = 0.0 ! ! R48 R(42,58) 1.5215 -DE/DX = 0.0 ! ! R49 R(43,44) 1.5533 -DE/DX = 0.0 ! ! R50 R(43,51) 1.0936 -DE/DX = 0.0 ! ! R51 R(43,52) 1.4247 -DE/DX = 0.0 ! ! R52 R(43,53) 1.4049 -DE/DX = 0.0 ! ! R53 R(44,45) 1.5376 -DE/DX = 0.0 ! ! R54 R(44,48) 1.0983 -DE/DX = 0.0 ! ! R55 R(44,54) 1.4156 -DE/DX = 0.0 ! ! R56 R(45,46) 1.5744 -DE/DX = 0.0 ! ! R57 R(45,49) 1.0929 -DE/DX = 0.0 ! ! R58 R(45,56) 1.4288 -DE/DX = 0.0 ! ! R59 R(46,50) 1.088 -DE/DX = 0.0 ! ! R60 R(53,69) 1.4306 -DE/DX = 0.0 ! ! R61 R(54,55) 0.9752 -DE/DX = 0.0 ! ! R62 R(56,57) 0.977 -DE/DX = 0.0 ! ! R63 R(58,59) 1.3347 -DE/DX = 0.0 ! ! R64 R(58,60) 1.2157 -DE/DX = 0.0 ! ! R65 R(59,61) 1.4452 -DE/DX = 0.0 ! ! R66 R(61,62) 1.0892 -DE/DX = 0.0 ! ! R67 R(61,63) 1.0921 -DE/DX = 0.0 ! ! R68 R(61,64) 1.0921 -DE/DX = 0.0 ! ! R69 R(65,69) 1.563 -DE/DX = 0.0 ! ! R70 R(65,70) 1.0965 -DE/DX = 0.0 ! ! R71 R(65,75) 1.4105 -DE/DX = 0.0 ! ! R72 R(65,82) 1.5419 -DE/DX = 0.0 ! ! R73 R(66,67) 1.5528 -DE/DX = 0.0 ! ! R74 R(66,74) 1.0957 -DE/DX = 0.0 ! ! R75 R(66,75) 1.4451 -DE/DX = 0.0 ! ! R76 R(66,76) 1.3748 -DE/DX = 0.0 ! ! R77 R(67,68) 1.5347 -DE/DX = 0.0 ! ! R78 R(67,71) 1.0991 -DE/DX = 0.0 ! ! R79 R(67,78) 1.4247 -DE/DX = 0.0 ! ! R80 R(68,69) 1.5328 -DE/DX = 0.0 ! ! R81 R(68,72) 1.0955 -DE/DX = 0.0 ! ! R82 R(68,80) 1.4184 -DE/DX = 0.0 ! ! R83 R(69,73) 1.0961 -DE/DX = 0.0 ! ! R84 R(76,77) 0.9752 -DE/DX = 0.0 ! ! R85 R(78,79) 0.9718 -DE/DX = 0.0 ! ! R86 R(80,81) 0.9786 -DE/DX = 0.0 ! ! R87 R(82,83) 1.3352 -DE/DX = 0.0 ! ! R88 R(82,84) 1.2174 -DE/DX = 0.0 ! ! R89 R(83,86) 1.4413 -DE/DX = 0.0 ! ! R90 R(86,87) 1.0923 -DE/DX = 0.0 ! ! R91 R(86,88) 1.0934 -DE/DX = 0.0 ! ! R92 R(86,89) 1.0893 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.852 -DE/DX = 0.0 ! ! A2 A(5,1,16) 120.9037 -DE/DX = 0.0 ! ! A3 A(10,1,16) 115.2054 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.0254 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.9865 -DE/DX = 0.0 ! ! A6 A(3,2,11) 107.7595 -DE/DX = 0.0 ! ! A7 A(9,2,10) 105.0875 -DE/DX = 0.0 ! ! A8 A(9,2,11) 110.5327 -DE/DX = 0.0 ! ! A9 A(10,2,11) 110.4771 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.0569 -DE/DX = 0.0 ! ! A11 A(2,3,6) 106.4809 -DE/DX = 0.0 ! ! A12 A(2,3,12) 111.8622 -DE/DX = 0.0 ! ! A13 A(4,3,6) 107.5489 -DE/DX = 0.0 ! ! A14 A(4,3,12) 115.1864 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.2226 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1065 -DE/DX = 0.0 ! ! A17 A(3,4,7) 108.6935 -DE/DX = 0.0 ! ! A18 A(3,4,14) 112.7952 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.9427 -DE/DX = 0.0 ! ! A20 A(5,4,14) 111.7363 -DE/DX = 0.0 ! ! A21 A(7,4,14) 104.4309 -DE/DX = 0.0 ! ! A22 A(1,5,4) 123.1948 -DE/DX = 0.0 ! ! A23 A(1,5,8) 118.3423 -DE/DX = 0.0 ! ! A24 A(4,5,8) 118.4626 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.0181 -DE/DX = 0.0 ! ! A26 A(2,11,27) 117.1519 -DE/DX = 0.0 ! ! A27 A(3,12,13) 109.7666 -DE/DX = 0.0 ! ! A28 A(4,14,15) 107.73 -DE/DX = 0.0 ! ! A29 A(1,16,17) 119.8402 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.7873 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.3712 -DE/DX = 0.0 ! ! A32 A(16,17,19) 123.4998 -DE/DX = 0.0 ! ! A33 A(17,19,20) 105.1495 -DE/DX = 0.0 ! ! A34 A(17,19,21) 111.7456 -DE/DX = 0.0 ! ! A35 A(17,19,22) 110.9154 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.3726 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.0437 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.5273 -DE/DX = 0.0 ! ! A39 A(27,23,28) 105.9221 -DE/DX = 0.0 ! ! A40 A(27,23,33) 112.5121 -DE/DX = 0.0 ! ! A41 A(27,23,39) 114.9373 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.9467 -DE/DX = 0.0 ! ! A43 A(28,23,39) 106.7005 -DE/DX = 0.0 ! ! A44 A(33,23,39) 106.6453 -DE/DX = 0.0 ! ! A45 A(25,24,32) 108.7148 -DE/DX = 0.0 ! ! A46 A(25,24,33) 112.6604 -DE/DX = 0.0 ! ! A47 A(25,24,34) 113.4565 -DE/DX = 0.0 ! ! A48 A(32,24,33) 106.4576 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.4556 -DE/DX = 0.0 ! ! A50 A(33,24,34) 111.3988 -DE/DX = 0.0 ! ! A51 A(24,25,26) 107.899 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.3004 -DE/DX = 0.0 ! ! A53 A(24,25,35) 113.7529 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.3479 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.2796 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.0967 -DE/DX = 0.0 ! ! A57 A(25,26,27) 110.4949 -DE/DX = 0.0 ! ! A58 A(25,26,30) 109.0857 -DE/DX = 0.0 ! ! A59 A(25,26,37) 106.2508 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.662 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.5944 -DE/DX = 0.0 ! ! A62 A(30,26,37) 110.7199 -DE/DX = 0.0 ! ! A63 A(11,27,23) 110.2996 -DE/DX = 0.0 ! ! A64 A(11,27,26) 109.7276 -DE/DX = 0.0 ! ! A65 A(11,27,31) 109.0669 -DE/DX = 0.0 ! ! A66 A(23,27,26) 110.3053 -DE/DX = 0.0 ! ! A67 A(23,27,31) 107.7673 -DE/DX = 0.0 ! ! A68 A(26,27,31) 109.6383 -DE/DX = 0.0 ! ! A69 A(23,33,24) 117.8114 -DE/DX = 0.0 ! ! A70 A(24,34,46) 120.3077 -DE/DX = 0.0 ! ! A71 A(25,35,36) 107.4411 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.3294 -DE/DX = 0.0 ! ! A73 A(23,39,40) 115.8445 -DE/DX = 0.0 ! ! A74 A(23,39,41) 121.7611 -DE/DX = 0.0 ! ! A75 A(40,39,41) 122.2927 -DE/DX = 0.0 ! ! A76 A(39,40,85) 111.6009 -DE/DX = 0.0 ! ! A77 A(46,42,47) 108.79 -DE/DX = 0.0 ! ! A78 A(46,42,52) 107.9236 -DE/DX = 0.0 ! ! A79 A(46,42,58) 111.7396 -DE/DX = 0.0 ! ! A80 A(47,42,52) 110.0548 -DE/DX = 0.0 ! ! A81 A(47,42,58) 106.6954 -DE/DX = 0.0 ! ! A82 A(52,42,58) 111.6096 -DE/DX = 0.0 ! ! A83 A(44,43,51) 110.9343 -DE/DX = 0.0 ! ! A84 A(44,43,52) 112.7883 -DE/DX = 0.0 ! ! A85 A(44,43,53) 107.6868 -DE/DX = 0.0 ! ! A86 A(51,43,52) 104.6641 -DE/DX = 0.0 ! ! A87 A(51,43,53) 110.7119 -DE/DX = 0.0 ! ! A88 A(52,43,53) 110.0809 -DE/DX = 0.0 ! ! A89 A(43,44,45) 112.297 -DE/DX = 0.0 ! ! A90 A(43,44,48) 107.5424 -DE/DX = 0.0 ! ! A91 A(43,44,54) 111.8919 -DE/DX = 0.0 ! ! A92 A(45,44,48) 107.506 -DE/DX = 0.0 ! ! A93 A(45,44,54) 106.8115 -DE/DX = 0.0 ! ! A94 A(48,44,54) 110.7349 -DE/DX = 0.0 ! ! A95 A(44,45,46) 113.0681 -DE/DX = 0.0 ! ! A96 A(44,45,49) 106.4582 -DE/DX = 0.0 ! ! A97 A(44,45,56) 110.0231 -DE/DX = 0.0 ! ! A98 A(46,45,49) 109.3873 -DE/DX = 0.0 ! ! A99 A(46,45,56) 110.4292 -DE/DX = 0.0 ! ! A100 A(49,45,56) 107.2345 -DE/DX = 0.0 ! ! A101 A(34,46,42) 106.5445 -DE/DX = 0.0 ! ! A102 A(34,46,45) 109.8978 -DE/DX = 0.0 ! ! A103 A(34,46,50) 110.9575 -DE/DX = 0.0 ! ! A104 A(42,46,45) 109.2711 -DE/DX = 0.0 ! ! A105 A(42,46,50) 109.1112 -DE/DX = 0.0 ! ! A106 A(45,46,50) 110.9439 -DE/DX = 0.0 ! ! A107 A(42,52,43) 112.1902 -DE/DX = 0.0 ! ! A108 A(43,53,69) 117.6695 -DE/DX = 0.0 ! ! A109 A(44,54,55) 106.1064 -DE/DX = 0.0 ! ! A110 A(45,56,57) 105.6091 -DE/DX = 0.0 ! ! A111 A(42,58,59) 113.3955 -DE/DX = 0.0 ! ! A112 A(42,58,60) 122.3754 -DE/DX = 0.0 ! ! A113 A(59,58,60) 124.1501 -DE/DX = 0.0 ! ! A114 A(58,59,61) 115.5904 -DE/DX = 0.0 ! ! A115 A(59,61,62) 105.2253 -DE/DX = 0.0 ! ! A116 A(59,61,63) 110.247 -DE/DX = 0.0 ! ! A117 A(59,61,64) 110.0615 -DE/DX = 0.0 ! ! A118 A(62,61,63) 110.9328 -DE/DX = 0.0 ! ! A119 A(62,61,64) 110.867 -DE/DX = 0.0 ! ! A120 A(63,61,64) 109.4466 -DE/DX = 0.0 ! ! A121 A(69,65,70) 107.4496 -DE/DX = 0.0 ! ! A122 A(69,65,75) 112.898 -DE/DX = 0.0 ! ! A123 A(69,65,82) 111.42 -DE/DX = 0.0 ! ! A124 A(70,65,75) 104.894 -DE/DX = 0.0 ! ! A125 A(70,65,82) 105.1254 -DE/DX = 0.0 ! ! A126 A(75,65,82) 114.2807 -DE/DX = 0.0 ! ! A127 A(67,66,74) 110.3222 -DE/DX = 0.0 ! ! A128 A(67,66,75) 109.1641 -DE/DX = 0.0 ! ! A129 A(67,66,76) 112.5123 -DE/DX = 0.0 ! ! A130 A(74,66,75) 108.0155 -DE/DX = 0.0 ! ! A131 A(74,66,76) 107.9377 -DE/DX = 0.0 ! ! A132 A(75,66,76) 108.7749 -DE/DX = 0.0 ! ! A133 A(66,67,68) 110.9794 -DE/DX = 0.0 ! ! A134 A(66,67,71) 109.034 -DE/DX = 0.0 ! ! A135 A(66,67,78) 108.204 -DE/DX = 0.0 ! ! A136 A(68,67,71) 109.312 -DE/DX = 0.0 ! ! A137 A(68,67,78) 109.572 -DE/DX = 0.0 ! ! A138 A(71,67,78) 109.7199 -DE/DX = 0.0 ! ! A139 A(67,68,69) 111.2979 -DE/DX = 0.0 ! ! A140 A(67,68,72) 106.964 -DE/DX = 0.0 ! ! A141 A(67,68,80) 110.976 -DE/DX = 0.0 ! ! A142 A(69,68,72) 107.0753 -DE/DX = 0.0 ! ! A143 A(69,68,80) 114.3045 -DE/DX = 0.0 ! ! A144 A(72,68,80) 105.7201 -DE/DX = 0.0 ! ! A145 A(53,69,65) 108.9543 -DE/DX = 0.0 ! ! A146 A(53,69,68) 111.5849 -DE/DX = 0.0 ! ! A147 A(53,69,73) 108.7744 -DE/DX = 0.0 ! ! A148 A(65,69,68) 107.9839 -DE/DX = 0.0 ! ! A149 A(65,69,73) 109.8482 -DE/DX = 0.0 ! ! A150 A(68,69,73) 109.6794 -DE/DX = 0.0 ! ! A151 A(65,75,66) 113.9066 -DE/DX = 0.0 ! ! A152 A(66,76,77) 106.5423 -DE/DX = 0.0 ! ! A153 A(67,78,79) 106.5502 -DE/DX = 0.0 ! ! A154 A(68,80,81) 108.0436 -DE/DX = 0.0 ! ! A155 A(65,82,83) 112.4775 -DE/DX = 0.0 ! ! A156 A(65,82,84) 123.2679 -DE/DX = 0.0 ! ! A157 A(83,82,84) 124.2233 -DE/DX = 0.0 ! ! A158 A(82,83,86) 115.8437 -DE/DX = 0.0 ! ! A159 A(83,86,87) 110.3431 -DE/DX = 0.0 ! ! A160 A(83,86,88) 110.3924 -DE/DX = 0.0 ! ! A161 A(83,86,89) 105.2775 -DE/DX = 0.0 ! ! A162 A(87,86,88) 109.2327 -DE/DX = 0.0 ! ! A163 A(87,86,89) 110.9854 -DE/DX = 0.0 ! ! A164 A(88,86,89) 110.5664 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 3.0192 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -177.1948 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) -179.3566 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) 0.4294 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) 12.5567 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) -165.1904 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 152.9803 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -27.4457 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -29.2002 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 150.3737 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6517 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) 62.8748 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -52.7592 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) 61.5274 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -54.2495 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) -169.8835 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -60.1721 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) -175.949 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) 68.417 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) -44.9176 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -165.5536 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 75.2085 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -152.3047 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -30.8214 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 85.0633 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -43.8246 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 76.0614 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -168.6246 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 71.2651 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -168.8489 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) -53.5349 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -170.5377 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -50.6517 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 64.6623 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -45.3005 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 79.9715 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -161.0918 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) 14.4169 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) -165.3689 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -104.6952 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 75.5191 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 139.8335 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -39.9522 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 60.5695 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) -62.7828 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) 178.4178 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 144.5117 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -93.7716 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 26.3412 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -20.2091 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 160.2109 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -152.0478 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -33.4945 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) 89.0317 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -151.5202 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 87.1059 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -32.5549 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 88.3306 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -33.0432 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -152.7041 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -33.9908 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -155.3647 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 84.9745 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 59.1131 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -58.6829 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) -173.997 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 147.7341 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -35.852 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -95.1777 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 81.2363 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 22.3028 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -161.2833 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 75.6621 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -40.8937 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -164.1894 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -42.0855 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -158.6413 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 78.063 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -169.8307 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 73.6135 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -49.6822 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) -18.2406 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -137.311 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 110.5807 -DE/DX = 0.0 ! ! D85 D(25,24,34,46) 87.1112 -DE/DX = 0.0 ! ! D86 D(32,24,34,46) -155.2788 -DE/DX = 0.0 ! ! D87 D(33,24,34,46) -41.2857 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 63.2829 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) -177.3234 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -57.9292 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 179.1546 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -61.4517 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 57.9425 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -60.253 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 59.1406 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 178.5349 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) 76.2059 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) -163.8606 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -44.994 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -146.906 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) -25.1927 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 93.3297 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 93.4446 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -144.8421 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) -26.3197 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) -28.9201 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 92.7931 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -148.6845 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 146.3386 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) 25.8346 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -95.3409 -DE/DX = 0.0 ! ! D112 D(24,34,46,42) 132.1904 -DE/DX = 0.0 ! ! D113 D(24,34,46,45) -109.5367 -DE/DX = 0.0 ! ! D114 D(24,34,46,50) 13.5366 -DE/DX = 0.0 ! ! D115 D(23,39,40,85) -3.2664 -DE/DX = 0.0 ! ! D116 D(41,39,40,85) -179.6595 -DE/DX = 0.0 ! ! D117 D(47,42,46,34) -171.264 -DE/DX = 0.0 ! ! D118 D(47,42,46,45) 70.0521 -DE/DX = 0.0 ! ! D119 D(47,42,46,50) -51.4082 -DE/DX = 0.0 ! ! D120 D(52,42,46,34) 69.3463 -DE/DX = 0.0 ! ! D121 D(52,42,46,45) -49.3376 -DE/DX = 0.0 ! ! D122 D(52,42,46,50) -170.7979 -DE/DX = 0.0 ! ! D123 D(58,42,46,34) -53.7246 -DE/DX = 0.0 ! ! D124 D(58,42,46,45) -172.4086 -DE/DX = 0.0 ! ! D125 D(58,42,46,50) 66.1312 -DE/DX = 0.0 ! ! D126 D(46,42,52,43) 76.2321 -DE/DX = 0.0 ! ! D127 D(47,42,52,43) -42.3526 -DE/DX = 0.0 ! ! D128 D(58,42,52,43) -160.6178 -DE/DX = 0.0 ! ! D129 D(46,42,58,59) 135.2382 -DE/DX = 0.0 ! ! D130 D(46,42,58,60) -47.8706 -DE/DX = 0.0 ! ! D131 D(47,42,58,59) -105.9706 -DE/DX = 0.0 ! ! D132 D(47,42,58,60) 70.9207 -DE/DX = 0.0 ! ! D133 D(52,42,58,59) 14.2867 -DE/DX = 0.0 ! ! D134 D(52,42,58,60) -168.8221 -DE/DX = 0.0 ! ! D135 D(51,43,44,45) 90.3935 -DE/DX = 0.0 ! ! D136 D(51,43,44,48) -27.6798 -DE/DX = 0.0 ! ! D137 D(51,43,44,54) -149.4959 -DE/DX = 0.0 ! ! D138 D(52,43,44,45) -26.6526 -DE/DX = 0.0 ! ! D139 D(52,43,44,48) -144.7259 -DE/DX = 0.0 ! ! D140 D(52,43,44,54) 93.4579 -DE/DX = 0.0 ! ! D141 D(53,43,44,45) -148.3118 -DE/DX = 0.0 ! ! D142 D(53,43,44,48) 93.6149 -DE/DX = 0.0 ! ! D143 D(53,43,44,54) -28.2012 -DE/DX = 0.0 ! ! D144 D(44,43,52,42) -34.4324 -DE/DX = 0.0 ! ! D145 D(51,43,52,42) -155.1316 -DE/DX = 0.0 ! ! D146 D(53,43,52,42) 85.8624 -DE/DX = 0.0 ! ! D147 D(44,43,53,69) -138.3196 -DE/DX = 0.0 ! ! D148 D(51,43,53,69) -16.8861 -DE/DX = 0.0 ! ! D149 D(52,43,53,69) 98.3522 -DE/DX = 0.0 ! ! D150 D(43,44,45,46) 47.8367 -DE/DX = 0.0 ! ! D151 D(43,44,45,49) 167.971 -DE/DX = 0.0 ! ! D152 D(43,44,45,56) -76.1497 -DE/DX = 0.0 ! ! D153 D(48,44,45,46) 165.9315 -DE/DX = 0.0 ! ! D154 D(48,44,45,49) -73.9342 -DE/DX = 0.0 ! ! D155 D(48,44,45,56) 41.9451 -DE/DX = 0.0 ! ! D156 D(54,44,45,46) -75.1797 -DE/DX = 0.0 ! ! D157 D(54,44,45,49) 44.9547 -DE/DX = 0.0 ! ! D158 D(54,44,45,56) 160.834 -DE/DX = 0.0 ! ! D159 D(43,44,54,55) 60.2647 -DE/DX = 0.0 ! ! D160 D(45,44,54,55) -176.4671 -DE/DX = 0.0 ! ! D161 D(48,44,54,55) -59.6992 -DE/DX = 0.0 ! ! D162 D(44,45,46,34) -126.2567 -DE/DX = 0.0 ! ! D163 D(44,45,46,42) -9.682 -DE/DX = 0.0 ! ! D164 D(44,45,46,50) 110.6621 -DE/DX = 0.0 ! ! D165 D(49,45,46,34) 115.298 -DE/DX = 0.0 ! ! D166 D(49,45,46,42) -128.1273 -DE/DX = 0.0 ! ! D167 D(49,45,46,50) -7.7832 -DE/DX = 0.0 ! ! D168 D(56,45,46,34) -2.4932 -DE/DX = 0.0 ! ! D169 D(56,45,46,42) 114.0815 -DE/DX = 0.0 ! ! D170 D(56,45,46,50) -125.5744 -DE/DX = 0.0 ! ! D171 D(44,45,56,57) 103.7987 -DE/DX = 0.0 ! ! D172 D(46,45,56,57) -21.7056 -DE/DX = 0.0 ! ! D173 D(49,45,56,57) -140.8119 -DE/DX = 0.0 ! ! D174 D(43,53,69,65) 157.3757 -DE/DX = 0.0 ! ! D175 D(43,53,69,68) -83.4846 -DE/DX = 0.0 ! ! D176 D(43,53,69,73) 37.6458 -DE/DX = 0.0 ! ! D177 D(42,58,59,61) 178.3984 -DE/DX = 0.0 ! ! D178 D(60,58,59,61) 1.571 -DE/DX = 0.0 ! ! D179 D(58,59,61,62) 179.9789 -DE/DX = 0.0 ! ! D180 D(58,59,61,63) -60.3483 -DE/DX = 0.0 ! ! D181 D(58,59,61,64) 60.4808 -DE/DX = 0.0 ! ! D182 D(70,65,69,53) -139.1432 -DE/DX = 0.0 ! ! D183 D(70,65,69,68) 99.4956 -DE/DX = 0.0 ! ! D184 D(70,65,69,73) -20.0812 -DE/DX = 0.0 ! ! D185 D(75,65,69,53) 105.6907 -DE/DX = 0.0 ! ! D186 D(75,65,69,68) -15.6705 -DE/DX = 0.0 ! ! D187 D(75,65,69,73) -135.2472 -DE/DX = 0.0 ! ! D188 D(82,65,69,53) -24.49 -DE/DX = 0.0 ! ! D189 D(82,65,69,68) -145.8512 -DE/DX = 0.0 ! ! D190 D(82,65,69,73) 94.5721 -DE/DX = 0.0 ! ! D191 D(69,65,75,66) -47.7792 -DE/DX = 0.0 ! ! D192 D(70,65,75,66) -164.4697 -DE/DX = 0.0 ! ! D193 D(82,65,75,66) 80.9362 -DE/DX = 0.0 ! ! D194 D(69,65,82,83) 135.217 -DE/DX = 0.0 ! ! D195 D(69,65,82,84) -46.7439 -DE/DX = 0.0 ! ! D196 D(70,65,82,83) -108.6975 -DE/DX = 0.0 ! ! D197 D(70,65,82,84) 69.3416 -DE/DX = 0.0 ! ! D198 D(75,65,82,83) 5.7605 -DE/DX = 0.0 ! ! D199 D(75,65,82,84) -176.2003 -DE/DX = 0.0 ! ! D200 D(74,66,67,68) 99.907 -DE/DX = 0.0 ! ! D201 D(74,66,67,71) -20.5548 -DE/DX = 0.0 ! ! D202 D(74,66,67,78) -139.8426 -DE/DX = 0.0 ! ! D203 D(75,66,67,68) -18.6389 -DE/DX = 0.0 ! ! D204 D(75,66,67,71) -139.1007 -DE/DX = 0.0 ! ! D205 D(75,66,67,78) 101.6115 -DE/DX = 0.0 ! ! D206 D(76,66,67,68) -139.4948 -DE/DX = 0.0 ! ! D207 D(76,66,67,71) 100.0434 -DE/DX = 0.0 ! ! D208 D(76,66,67,78) -19.2445 -DE/DX = 0.0 ! ! D209 D(67,66,75,65) 66.9607 -DE/DX = 0.0 ! ! D210 D(74,66,75,65) -53.0165 -DE/DX = 0.0 ! ! D211 D(76,66,75,65) -169.9281 -DE/DX = 0.0 ! ! D212 D(67,66,76,77) 31.68 -DE/DX = 0.0 ! ! D213 D(74,66,76,77) 153.6397 -DE/DX = 0.0 ! ! D214 D(75,66,76,77) -89.3989 -DE/DX = 0.0 ! ! D215 D(66,67,68,69) -41.4119 -DE/DX = 0.0 ! ! D216 D(66,67,68,72) 75.2296 -DE/DX = 0.0 ! ! D217 D(66,67,68,80) -169.9159 -DE/DX = 0.0 ! ! D218 D(71,67,68,69) 78.885 -DE/DX = 0.0 ! ! D219 D(71,67,68,72) -164.4735 -DE/DX = 0.0 ! ! D220 D(71,67,68,80) -49.619 -DE/DX = 0.0 ! ! D221 D(78,67,68,69) -160.8464 -DE/DX = 0.0 ! ! D222 D(78,67,68,72) -44.2049 -DE/DX = 0.0 ! ! D223 D(78,67,68,80) 70.6497 -DE/DX = 0.0 ! ! D224 D(66,67,78,79) -161.7465 -DE/DX = 0.0 ! ! D225 D(68,67,78,79) -40.6201 -DE/DX = 0.0 ! ! D226 D(71,67,78,79) 79.3996 -DE/DX = 0.0 ! ! D227 D(67,68,69,53) -60.2104 -DE/DX = 0.0 ! ! D228 D(67,68,69,65) 59.5038 -DE/DX = 0.0 ! ! D229 D(67,68,69,73) 179.1872 -DE/DX = 0.0 ! ! D230 D(72,68,69,53) -176.784 -DE/DX = 0.0 ! ! D231 D(72,68,69,65) -57.0697 -DE/DX = 0.0 ! ! D232 D(72,68,69,73) 62.6136 -DE/DX = 0.0 ! ! D233 D(80,68,69,53) 66.4906 -DE/DX = 0.0 ! ! D234 D(80,68,69,65) -173.7952 -DE/DX = 0.0 ! ! D235 D(80,68,69,73) -54.1118 -DE/DX = 0.0 ! ! D236 D(67,68,80,81) 61.7621 -DE/DX = 0.0 ! ! D237 D(69,68,80,81) -65.1053 -DE/DX = 0.0 ! ! D238 D(72,68,80,81) 177.3904 -DE/DX = 0.0 ! ! D239 D(65,82,83,86) 177.8035 -DE/DX = 0.0 ! ! D240 D(84,82,83,86) -0.2137 -DE/DX = 0.0 ! ! D241 D(82,83,86,87) -56.5191 -DE/DX = 0.0 ! ! D242 D(82,83,86,88) 64.3207 -DE/DX = 0.0 ! ! D243 D(82,83,86,89) -176.3353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 14 1.590 Angstoms. Leave Link 103 at Thu Mar 27 14:30:25 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.190001 -0.091044 -0.599163 2 6 0 5.837378 -0.416335 1.324169 3 6 0 6.590597 0.737124 1.995006 4 6 0 6.838942 1.848192 0.955494 5 6 0 7.300974 1.220503 -0.338209 6 1 0 7.570764 0.337654 2.294040 7 1 0 5.900972 2.393521 0.792785 8 1 0 7.747354 1.859512 -1.092237 9 1 0 5.664726 -1.234943 2.029053 10 8 0 6.590486 -0.998102 0.254681 11 8 0 4.611218 0.091213 0.845294 12 8 0 5.961565 1.154555 3.175026 13 1 0 4.999293 1.235812 3.025643 14 8 0 7.748701 2.837763 1.414382 15 1 0 8.595223 2.398578 1.598798 16 6 0 7.681300 -0.664614 -1.901697 17 8 0 8.074819 -1.955692 -1.961830 18 8 0 7.721694 0.015032 -2.901358 19 6 0 8.456796 -2.722216 -0.809432 20 1 0 9.162414 -3.466939 -1.183156 21 1 0 8.949367 -2.102080 -0.055486 22 1 0 7.590780 -3.216853 -0.365919 23 6 0 2.196171 -0.121887 1.084885 24 6 0 1.261053 -0.344699 -1.146241 25 6 0 2.009126 -1.696855 -1.110349 26 6 0 3.461821 -1.421339 -0.700615 27 6 0 3.519722 -0.826995 0.744433 28 1 0 1.536237 -0.899651 1.490201 29 1 0 2.008408 -2.097835 -2.133052 30 1 0 4.024244 -2.364677 -0.715448 31 1 0 3.663771 -1.634305 1.468531 32 1 0 1.556200 0.194590 -2.046667 33 8 0 1.589372 0.485453 -0.058782 34 8 0 -0.160610 -0.481853 -1.289936 35 8 0 1.458708 -2.629705 -0.196254 36 1 0 0.643563 -2.993396 -0.602491 37 8 0 3.977782 -0.516143 -1.656725 38 1 0 4.606834 0.065151 -1.195492 39 6 0 2.301969 0.968646 2.156909 40 8 0 1.463734 1.993131 2.026561 41 8 0 3.058037 0.865514 3.100689 42 6 0 -2.153795 0.340805 -0.288891 43 6 0 -3.792736 -1.220801 -0.982454 44 6 0 -3.090469 -2.164826 0.031571 45 6 0 -1.558426 -2.114887 -0.089347 46 6 0 -0.990771 -0.647092 -0.135496 47 1 0 -2.728603 0.358583 0.646808 48 1 0 -3.406693 -3.191245 -0.197924 49 1 0 -1.161538 -2.629907 0.789116 50 1 0 -0.442548 -0.413342 0.774726 51 1 0 -4.005017 -1.742661 -1.919823 52 8 0 -2.978730 -0.114728 -1.361773 53 8 0 -4.980882 -0.763893 -0.388041 54 8 0 -3.406617 -1.830480 1.370267 55 1 0 -4.374302 -1.920812 1.450372 56 8 0 -1.134175 -2.850049 -1.238703 57 1 0 -0.907165 -2.178647 -1.911153 58 6 0 -1.659932 1.760354 -0.525540 59 8 0 -2.316927 2.394698 -1.498817 60 8 0 -0.791558 2.269615 0.156059 61 6 0 -1.909995 3.760419 -1.739411 62 1 0 -2.544536 4.108808 -2.553263 63 1 0 -2.060804 4.363498 -0.841458 64 1 0 -0.856729 3.792482 -2.026270 65 6 0 -7.416478 -0.741397 -0.290096 66 6 0 -7.149185 1.602682 0.114724 67 6 0 -6.216686 1.829924 -1.105873 68 6 0 -6.199947 0.598315 -2.021371 69 6 0 -6.151711 -0.699731 -1.207547 70 1 0 -8.155313 -1.388349 -0.777835 71 1 0 -5.197470 2.029267 -0.746095 72 1 0 -7.146477 0.597171 -2.572972 73 1 0 -6.155309 -1.560912 -1.885667 74 1 0 -6.560584 1.329798 0.997677 75 8 0 -8.052378 0.512347 -0.174781 76 8 0 -7.888681 2.718758 0.427192 77 1 0 -8.055042 3.185704 -0.412659 78 8 0 -6.699564 2.957195 -1.831124 79 1 0 -6.303668 2.906595 -2.717172 80 8 0 -5.182857 0.709621 -3.003664 81 1 0 -4.320564 0.756111 -2.543240 82 6 0 -7.111705 -1.424187 1.058418 83 8 0 -7.618979 -0.754225 2.095967 84 8 0 -6.507751 -2.477012 1.152439 85 1 0 0.921591 1.915977 1.208527 86 6 0 -7.418786 -1.355372 3.390529 87 1 0 -7.824929 -2.369237 3.405300 88 1 0 -6.353357 -1.390610 3.633571 89 1 0 -7.950005 -0.712065 4.090975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316314 0.0221669 0.0218630 Leave Link 202 at Thu Mar 27 14:30:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22943 -19.21867 -19.20450 -19.19982 -19.19768 Alpha occ. eigenvalues -- -19.19710 -19.19557 -19.19483 -19.19280 -19.19245 Alpha occ. eigenvalues -- -19.18587 -19.17269 -19.17116 -19.16723 -19.16577 Alpha occ. eigenvalues -- -19.16520 -19.16329 -19.16123 -19.15714 -19.15621 Alpha occ. eigenvalues -- -19.15084 -19.14612 -19.13783 -19.13494 -10.35224 Alpha occ. eigenvalues -- -10.34051 -10.33490 -10.32477 -10.31780 -10.31533 Alpha occ. eigenvalues -- -10.31218 -10.29486 -10.28233 -10.27982 -10.27854 Alpha occ. eigenvalues -- -10.27813 -10.27518 -10.27502 -10.27040 -10.27006 Alpha occ. eigenvalues -- -10.26480 -10.26310 -10.26105 -10.25904 -10.25900 Alpha occ. eigenvalues -- -10.25741 -10.25318 -10.24918 -10.24910 -10.24817 Alpha occ. eigenvalues -- -10.20298 -1.14090 -1.13037 -1.12154 -1.11576 Alpha occ. eigenvalues -- -1.11319 -1.10084 -1.09775 -1.08324 -1.06821 Alpha occ. eigenvalues -- -1.05978 -1.05548 -1.04965 -1.04838 -1.04166 Alpha occ. eigenvalues -- -1.04102 -1.03797 -1.03553 -1.03140 -1.02907 Alpha occ. eigenvalues -- -1.02763 -1.02551 -1.01841 -1.01621 -1.01148 Alpha occ. eigenvalues -- -0.83128 -0.81850 -0.81195 -0.80744 -0.78797 Alpha occ. eigenvalues -- -0.78371 -0.78151 -0.77491 -0.75298 -0.74586 Alpha occ. eigenvalues -- -0.73304 -0.70001 -0.69642 -0.69493 -0.68299 Alpha occ. eigenvalues -- -0.67107 -0.66390 -0.66063 -0.65037 -0.62597 Alpha occ. eigenvalues -- -0.61638 -0.61507 -0.61032 -0.60045 -0.59173 Alpha occ. eigenvalues -- -0.58819 -0.57882 -0.57477 -0.56894 -0.56191 Alpha occ. eigenvalues -- -0.55884 -0.55662 -0.55228 -0.55069 -0.54722 Alpha occ. eigenvalues -- -0.54048 -0.53542 -0.53272 -0.52872 -0.52226 Alpha occ. eigenvalues -- -0.52008 -0.51711 -0.51058 -0.50581 -0.50426 Alpha occ. eigenvalues -- -0.50279 -0.50095 -0.50050 -0.49415 -0.49042 Alpha occ. eigenvalues -- -0.48992 -0.48672 -0.48401 -0.47960 -0.47493 Alpha occ. eigenvalues -- -0.46696 -0.46594 -0.46203 -0.46007 -0.45691 Alpha occ. eigenvalues -- -0.45563 -0.45240 -0.44819 -0.44384 -0.44172 Alpha occ. eigenvalues -- -0.43567 -0.43534 -0.42947 -0.42790 -0.42641 Alpha occ. eigenvalues -- -0.42492 -0.42304 -0.41828 -0.41116 -0.41025 Alpha occ. eigenvalues -- -0.40466 -0.40101 -0.39958 -0.39070 -0.38653 Alpha occ. eigenvalues -- -0.38397 -0.38304 -0.37925 -0.37822 -0.37587 Alpha occ. eigenvalues -- -0.37402 -0.37223 -0.36818 -0.36701 -0.35888 Alpha occ. eigenvalues -- -0.35554 -0.35386 -0.35165 -0.34878 -0.34653 Alpha occ. eigenvalues -- -0.33935 -0.33728 -0.33309 -0.33019 -0.32967 Alpha occ. eigenvalues -- -0.32871 -0.32310 -0.31968 -0.31221 -0.31105 Alpha occ. eigenvalues -- -0.30807 -0.30519 -0.30344 -0.30239 -0.29840 Alpha occ. eigenvalues -- -0.29298 -0.29270 -0.28904 -0.28419 -0.28351 Alpha occ. eigenvalues -- -0.27792 -0.27375 -0.26853 -0.26610 -0.26367 Alpha occ. eigenvalues -- -0.24121 Alpha virt. eigenvalues -- -0.04404 -0.02365 -0.01801 -0.00888 0.03113 Alpha virt. eigenvalues -- 0.04304 0.04678 0.05184 0.05582 0.06735 Alpha virt. eigenvalues -- 0.06991 0.07542 0.07817 0.08066 0.08675 Alpha virt. eigenvalues -- 0.08739 0.09084 0.09586 0.09829 0.10158 Alpha virt. eigenvalues -- 0.10534 0.11128 0.11405 0.11790 0.12100 Alpha virt. eigenvalues -- 0.12278 0.12475 0.12649 0.12866 0.12886 Alpha virt. eigenvalues -- 0.13261 0.13377 0.13591 0.13869 0.14076 Alpha virt. eigenvalues -- 0.14220 0.14445 0.14544 0.14729 0.15018 Alpha virt. eigenvalues -- 0.15061 0.15163 0.15666 0.15688 0.15823 Alpha virt. eigenvalues -- 0.15943 0.16387 0.16530 0.16939 0.17323 Alpha virt. eigenvalues -- 0.17835 0.17925 0.18398 0.18655 0.19029 Alpha virt. eigenvalues -- 0.19528 0.19704 0.20030 0.20329 0.20485 Alpha virt. eigenvalues -- 0.20931 0.20980 0.21334 0.21621 0.22115 Alpha virt. eigenvalues -- 0.22301 0.22953 0.23593 0.23751 0.24140 Alpha virt. eigenvalues -- 0.25065 0.25402 0.26245 0.26298 0.26774 Alpha virt. eigenvalues -- 0.27827 0.28187 0.28682 0.29309 0.29695 Alpha virt. eigenvalues -- 0.30358 0.30938 0.31137 0.31525 0.32028 Alpha virt. eigenvalues -- 0.32861 0.32950 0.33073 0.33535 0.35787 Alpha virt. eigenvalues -- 0.36343 0.37327 0.38927 0.40285 0.41095 Alpha virt. eigenvalues -- 0.41356 0.42383 0.47436 0.47804 0.48334 Alpha virt. eigenvalues -- 0.48901 0.49266 0.49747 0.49849 0.50056 Alpha virt. eigenvalues -- 0.50392 0.50798 0.50843 0.51890 0.52024 Alpha virt. eigenvalues -- 0.52411 0.52870 0.52977 0.53426 0.53897 Alpha virt. eigenvalues -- 0.54245 0.54323 0.54842 0.55133 0.55358 Alpha virt. eigenvalues -- 0.55651 0.55906 0.56871 0.57196 0.57302 Alpha virt. eigenvalues -- 0.57442 0.57669 0.57810 0.58246 0.58422 Alpha virt. eigenvalues -- 0.58745 0.58937 0.59484 0.59713 0.59995 Alpha virt. eigenvalues -- 0.60106 0.60645 0.61237 0.61500 0.61913 Alpha virt. eigenvalues -- 0.62654 0.62950 0.63299 0.63782 0.64003 Alpha virt. eigenvalues -- 0.65227 0.65584 0.66077 0.66585 0.66898 Alpha virt. eigenvalues -- 0.67199 0.67835 0.67976 0.68566 0.69129 Alpha virt. eigenvalues -- 0.69357 0.69752 0.69889 0.70107 0.70688 Alpha virt. eigenvalues -- 0.71581 0.72337 0.72851 0.73162 0.73546 Alpha virt. eigenvalues -- 0.73844 0.74890 0.74992 0.75478 0.76073 Alpha virt. eigenvalues -- 0.76162 0.76764 0.77277 0.78418 0.78899 Alpha virt. eigenvalues -- 0.79083 0.79361 0.79686 0.79780 0.80262 Alpha virt. eigenvalues -- 0.80788 0.81260 0.81475 0.81923 0.82397 Alpha virt. eigenvalues -- 0.82402 0.82624 0.83085 0.83200 0.83266 Alpha virt. eigenvalues -- 0.83489 0.83874 0.84106 0.84568 0.85107 Alpha virt. eigenvalues -- 0.85559 0.85640 0.86097 0.86387 0.86832 Alpha virt. eigenvalues -- 0.86869 0.87111 0.87351 0.87868 0.88060 Alpha virt. eigenvalues -- 0.88244 0.88547 0.89205 0.89746 0.89773 Alpha virt. eigenvalues -- 0.90183 0.90244 0.90402 0.90740 0.90875 Alpha virt. eigenvalues -- 0.91606 0.91904 0.92654 0.92906 0.93359 Alpha virt. eigenvalues -- 0.93801 0.94172 0.94337 0.95167 0.95350 Alpha virt. eigenvalues -- 0.95814 0.96124 0.96776 0.97167 0.97431 Alpha virt. eigenvalues -- 0.97939 0.98733 0.98951 1.00472 1.00738 Alpha virt. eigenvalues -- 1.01182 1.01708 1.02190 1.02731 1.03058 Alpha virt. eigenvalues -- 1.03299 1.03845 1.04298 1.04412 1.05262 Alpha virt. eigenvalues -- 1.05468 1.05664 1.06448 1.06848 1.07189 Alpha virt. eigenvalues -- 1.07505 1.07841 1.08177 1.08675 1.09071 Alpha virt. eigenvalues -- 1.09825 1.10190 1.10609 1.10746 1.11397 Alpha virt. eigenvalues -- 1.11797 1.11843 1.12297 1.12526 1.13339 Alpha virt. eigenvalues -- 1.14713 1.14964 1.16199 1.16384 1.16921 Alpha virt. eigenvalues -- 1.17720 1.18065 1.18637 1.19378 1.19694 Alpha virt. eigenvalues -- 1.19904 1.20427 1.21872 1.22484 1.22815 Alpha virt. eigenvalues -- 1.23524 1.24158 1.24740 1.25273 1.25522 Alpha virt. eigenvalues -- 1.26625 1.27021 1.28323 1.29037 1.29231 Alpha virt. eigenvalues -- 1.29948 1.30763 1.31384 1.31764 1.32776 Alpha virt. eigenvalues -- 1.33135 1.34295 1.35039 1.35678 1.36521 Alpha virt. eigenvalues -- 1.37008 1.37191 1.37674 1.38636 1.39034 Alpha virt. eigenvalues -- 1.39704 1.40142 1.40260 1.41251 1.41420 Alpha virt. eigenvalues -- 1.42126 1.42205 1.43175 1.43618 1.44575 Alpha virt. eigenvalues -- 1.45592 1.46200 1.46847 1.47928 1.48709 Alpha virt. eigenvalues -- 1.48998 1.49471 1.49938 1.50665 1.51541 Alpha virt. eigenvalues -- 1.51601 1.51940 1.52822 1.52847 1.53090 Alpha virt. eigenvalues -- 1.54313 1.54823 1.56193 1.56740 1.57308 Alpha virt. eigenvalues -- 1.57605 1.58253 1.58858 1.59853 1.60204 Alpha virt. eigenvalues -- 1.60909 1.61658 1.61985 1.62330 1.62651 Alpha virt. eigenvalues -- 1.62857 1.63372 1.64305 1.64845 1.65024 Alpha virt. eigenvalues -- 1.65623 1.65943 1.66304 1.66884 1.67094 Alpha virt. eigenvalues -- 1.67518 1.68283 1.68349 1.69190 1.69776 Alpha virt. eigenvalues -- 1.70632 1.71293 1.71576 1.71883 1.72296 Alpha virt. eigenvalues -- 1.72549 1.73198 1.73325 1.73655 1.73948 Alpha virt. eigenvalues -- 1.74462 1.74646 1.75277 1.75955 1.76125 Alpha virt. eigenvalues -- 1.76721 1.77014 1.77341 1.77831 1.78652 Alpha virt. eigenvalues -- 1.78890 1.79202 1.79688 1.80458 1.80701 Alpha virt. eigenvalues -- 1.80987 1.81370 1.81976 1.82101 1.82561 Alpha virt. eigenvalues -- 1.83334 1.83650 1.83818 1.84140 1.84516 Alpha virt. eigenvalues -- 1.84901 1.85473 1.85614 1.86020 1.86845 Alpha virt. eigenvalues -- 1.87303 1.87638 1.88187 1.88511 1.88713 Alpha virt. eigenvalues -- 1.88856 1.89439 1.89797 1.90708 1.91034 Alpha virt. eigenvalues -- 1.92303 1.93021 1.93248 1.93744 1.94168 Alpha virt. eigenvalues -- 1.94577 1.94960 1.95447 1.95646 1.96409 Alpha virt. eigenvalues -- 1.97488 1.97788 1.97914 1.98346 1.98552 Alpha virt. eigenvalues -- 1.98839 1.99427 1.99561 1.99949 2.00545 Alpha virt. eigenvalues -- 2.01260 2.01687 2.02058 2.02470 2.03572 Alpha virt. eigenvalues -- 2.03895 2.04397 2.04620 2.05225 2.05596 Alpha virt. eigenvalues -- 2.06463 2.07440 2.07876 2.08205 2.08426 Alpha virt. eigenvalues -- 2.09017 2.09524 2.09853 2.10218 2.10521 Alpha virt. eigenvalues -- 2.11504 2.11640 2.12070 2.12463 2.12783 Alpha virt. eigenvalues -- 2.13586 2.13820 2.15065 2.15369 2.15743 Alpha virt. eigenvalues -- 2.16624 2.17069 2.17689 2.17986 2.19355 Alpha virt. eigenvalues -- 2.19457 2.19522 2.20887 2.21402 2.22332 Alpha virt. eigenvalues -- 2.22846 2.23376 2.23851 2.24582 2.25022 Alpha virt. eigenvalues -- 2.25538 2.26057 2.26863 2.27521 2.28031 Alpha virt. eigenvalues -- 2.28559 2.28842 2.29421 2.29809 2.31409 Alpha virt. eigenvalues -- 2.31726 2.32126 2.32733 2.33656 2.34254 Alpha virt. eigenvalues -- 2.35387 2.35740 2.36401 2.37157 2.37894 Alpha virt. eigenvalues -- 2.38466 2.38867 2.39349 2.40580 2.41052 Alpha virt. eigenvalues -- 2.42402 2.43078 2.43516 2.44366 2.44811 Alpha virt. eigenvalues -- 2.45114 2.45539 2.46472 2.46985 2.48333 Alpha virt. eigenvalues -- 2.48797 2.49691 2.50273 2.50681 2.51902 Alpha virt. eigenvalues -- 2.52397 2.53003 2.53281 2.53997 2.54497 Alpha virt. eigenvalues -- 2.55340 2.55983 2.56536 2.56602 2.57030 Alpha virt. eigenvalues -- 2.58258 2.59017 2.59762 2.59998 2.60843 Alpha virt. eigenvalues -- 2.61473 2.63314 2.63554 2.65005 2.65124 Alpha virt. eigenvalues -- 2.65353 2.66227 2.66827 2.67427 2.67734 Alpha virt. eigenvalues -- 2.68331 2.68922 2.69469 2.70809 2.71712 Alpha virt. eigenvalues -- 2.72342 2.73870 2.74743 2.75649 2.76214 Alpha virt. eigenvalues -- 2.77024 2.78079 2.78509 2.79179 2.79945 Alpha virt. eigenvalues -- 2.80984 2.82007 2.83655 2.84130 2.84797 Alpha virt. eigenvalues -- 2.85425 2.86604 2.88272 2.88499 2.89430 Alpha virt. eigenvalues -- 2.89977 2.90388 2.90753 2.92687 2.93471 Alpha virt. eigenvalues -- 2.93607 2.94813 2.96091 2.97184 2.97697 Alpha virt. eigenvalues -- 2.97975 2.98770 2.99646 3.00128 3.01673 Alpha virt. eigenvalues -- 3.02723 3.04488 3.04848 3.05372 3.06259 Alpha virt. eigenvalues -- 3.07231 3.07980 3.10359 3.11701 3.14325 Alpha virt. eigenvalues -- 3.15973 3.17863 3.18784 3.25417 3.75030 Alpha virt. eigenvalues -- 3.79276 3.80973 3.82942 3.89623 3.93165 Alpha virt. eigenvalues -- 3.93269 3.94383 3.96462 3.97217 3.99578 Alpha virt. eigenvalues -- 4.00672 4.02686 4.05482 4.06378 4.10142 Alpha virt. eigenvalues -- 4.11002 4.14826 4.15618 4.19288 4.20741 Alpha virt. eigenvalues -- 4.24086 4.25573 4.28437 4.29095 4.29541 Alpha virt. eigenvalues -- 4.32058 4.33000 4.33966 4.36366 4.37255 Alpha virt. eigenvalues -- 4.37265 4.39017 4.40661 4.44339 4.45384 Alpha virt. eigenvalues -- 4.47630 4.49267 4.50927 4.52794 4.54969 Alpha virt. eigenvalues -- 4.56832 4.61922 4.63385 4.68220 4.68826 Alpha virt. eigenvalues -- 4.71231 4.72995 4.79700 4.85949 4.86885 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.265832 2 C 0.291237 3 C 0.099929 4 C 0.109134 5 C -0.220589 6 H 0.131707 7 H 0.169191 8 H 0.184278 9 H 0.162559 10 O -0.529157 11 O -0.517746 12 O -0.644240 13 H 0.439072 14 O -0.611023 15 H 0.385713 16 C 0.571512 17 O -0.442781 18 O -0.437317 19 C -0.210375 20 H 0.173828 21 H 0.157135 22 H 0.171383 23 C -0.011647 24 C 0.379940 25 C 0.031724 26 C 0.124073 27 C 0.131931 28 H 0.195885 29 H 0.152316 30 H 0.147109 31 H 0.160526 32 H 0.177484 33 O -0.535563 34 O -0.544418 35 O -0.668445 36 H 0.440233 37 O -0.649583 38 H 0.429431 39 C 0.619442 40 O -0.584929 41 O -0.482561 42 C 0.011669 43 C 0.343051 44 C 0.059832 45 C 0.099852 46 C 0.105993 47 H 0.208854 48 H 0.158819 49 H 0.170758 50 H 0.171244 51 H 0.158707 52 O -0.519599 53 O -0.516819 54 O -0.653780 55 H 0.435705 56 O -0.656161 57 H 0.424238 58 C 0.656186 59 O -0.440757 60 O -0.497437 61 C -0.228771 62 H 0.178359 63 H 0.185615 64 H 0.185077 65 C 0.017074 66 C 0.344535 67 C 0.100699 68 C 0.093392 69 C 0.080282 70 H 0.190152 71 H 0.132857 72 H 0.160270 73 H 0.155553 74 H 0.134943 75 O -0.489819 76 O -0.611469 77 H 0.424398 78 O -0.665798 79 H 0.413130 80 O -0.664864 81 H 0.433334 82 C 0.634343 83 O -0.419697 84 O -0.504984 85 H 0.482359 86 C -0.229282 87 H 0.179828 88 H 0.173289 89 H 0.182603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265832 2 C 0.453797 3 C 0.231637 4 C 0.278325 5 C -0.036311 10 O -0.529157 11 O -0.517746 12 O -0.205167 14 O -0.225310 16 C 0.571512 17 O -0.442781 18 O -0.437317 19 C 0.291971 23 C 0.184238 24 C 0.557424 25 C 0.184040 26 C 0.271182 27 C 0.292458 33 O -0.535563 34 O -0.544418 35 O -0.228212 37 O -0.220151 39 C 0.619442 40 O -0.102570 41 O -0.482561 42 C 0.220524 43 C 0.501758 44 C 0.218651 45 C 0.270611 46 C 0.277237 52 O -0.519599 53 O -0.516819 54 O -0.218074 56 O -0.231923 58 C 0.656186 59 O -0.440757 60 O -0.497437 61 C 0.320281 65 C 0.207225 66 C 0.479478 67 C 0.233556 68 C 0.253662 69 C 0.235835 75 O -0.489819 76 O -0.187071 78 O -0.252668 80 O -0.231531 82 C 0.634343 83 O -0.419697 84 O -0.504984 86 C 0.306439 Electronic spatial extent (au): = 47713.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4064 Y= -4.0202 Z= -0.9363 Tot= 6.0378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -295.1546 YY= -291.2283 ZZ= -312.7392 XY= -14.0321 XZ= 14.9521 YZ= -20.2676 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5527 YY= 8.4791 ZZ= -13.0319 XY= -14.0321 XZ= 14.9521 YZ= -20.2676 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 264.9298 YYY= 40.2681 ZZZ= 75.8615 XYY= 14.4338 XXY= -295.1419 XXZ= 194.4994 XZZ= -235.4127 YZZ= -23.1667 YYZ= -52.9488 XYZ= -14.6748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48266.7847 YYYY= -5121.3322 ZZZZ= -4644.0976 XXXY= 486.3269 XXXZ= 1274.1515 YYYX= -74.0327 YYYZ= -220.5438 ZZZX= -664.4336 ZZZY= -221.7595 XXYY= -9180.1706 XXZZ= -9618.4431 YYZZ= -1537.1154 XXYZ= -625.3420 YYXZ= -72.0741 ZZXY= 92.5460 N-N= 7.774491193758D+03 E-N=-2.224033457083D+04 KE= 2.832475120351D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 14:30:26 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP32\FOpt\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\27-Mar-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster4b_Geom3_AM1_BOMD_S0_Mx Pts500_StpSz35000_Micro0 input0397.dat, no previous checkpoint file, 2 0/02/2014\\0,1\C,7.1900008612,-0.0910436917,-0.5991626885\C,5.83737794 59,-0.4163352211,1.3241688565\C,6.5905965567,0.7371239888,1.9950058401 \C,6.838941695,1.8481924214,0.9554943288\C,7.3009741514,1.2205027148,- 0.3382087146\H,7.5707641382,0.3376540774,2.29403996\H,5.900971837,2.39 35212123,0.7927851308\H,7.7473540887,1.8595115357,-1.0922370868\H,5.66 47258102,-1.234943158,2.0290532303\O,6.5904861129,-0.9981024296,0.2546 805375\O,4.6112179065,0.0912127093,0.8452942201\O,5.9615647281,1.15455 53826,3.1750263848\H,4.9992930736,1.23581161,3.0256432356\O,7.74870069 83,2.8377631481,1.4143818582\H,8.595222707,2.3985783073,1.5987984846\C ,7.6813001376,-0.6646139536,-1.9016968574\O,8.0748193226,-1.9556921671 ,-1.9618303183\O,7.7216938323,0.0150318512,-2.9013576996\C,8.456795997 4,-2.7222164623,-0.8094322123\H,9.162414268,-3.4669393229,-1.183155826 4\H,8.9493669493,-2.1020804992,-0.0554860649\H,7.5907800974,-3.2168525 325,-0.3659192997\C,2.196171298,-0.1218874658,1.0848851107\C,1.2610526 339,-0.3446990106,-1.1462405067\C,2.0091262602,-1.696854951,-1.1103492 021\C,3.461821139,-1.4213393451,-0.7006145854\C,3.5197221911,-0.826995 4425,0.7444326418\H,1.536237154,-0.8996508499,1.4902014056\H,2.0084084 174,-2.0978348109,-2.1330521744\H,4.0242436449,-2.3646774734,-0.715448 4367\H,3.6637705113,-1.634304669,1.4685310528\H,1.5561997876,0.1945899 752,-2.0466674702\O,1.589371893,0.4854534053,-0.0587824618\O,-0.160610 1406,-0.4818530994,-1.2899356217\O,1.4587075947,-2.6297054253,-0.19625 3859\H,0.6435633689,-2.993396087,-0.6024914307\O,3.9777817024,-0.51614 30002,-1.656725482\H,4.6068341017,0.06515077,-1.1954918803\C,2.3019694 023,0.968646185,2.156909307\O,1.4637338015,1.9931313927,2.0265609289\O ,3.0580370257,0.8655137179,3.1006888322\C,-2.153794541,0.3408051367,-0 .2888907372\C,-3.7927355993,-1.2208006058,-0.9824535582\C,-3.090468662 4,-2.1648257264,0.0315706746\C,-1.5584257647,-2.114886963,-0.089346505 1\C,-0.9907713208,-0.647092402,-0.1354957542\H,-2.7286034483,0.3585830 896,0.64680786\H,-3.4066931839,-3.1912449952,-0.1979236376\H,-1.161537 7887,-2.6299071004,0.7891163634\H,-0.4425484072,-0.4133421189,0.774725 9653\H,-4.0050172214,-1.7426608387,-1.9198233485\O,-2.978730377,-0.114 7278497,-1.3617726239\O,-4.9808821826,-0.7638931532,-0.3880407698\O,-3 .4066169499,-1.8304798626,1.370267032\H,-4.3743019398,-1.9208115229,1. 4503720574\O,-1.1341749101,-2.8500494922,-1.238703091\H,-0.9071652487, -2.1786470297,-1.9111526537\C,-1.6599320755,1.7603535529,-0.5255400206 \O,-2.316927275,2.394698049,-1.4988171899\O,-0.7915581878,2.2696152747 ,0.1560586036\C,-1.9099949283,3.7604191682,-1.7394106264\H,-2.54453590 75,4.1088083816,-2.5532627462\H,-2.0608035199,4.3634984299,-0.84145824 86\H,-0.8567293081,3.7924816073,-2.0262703299\C,-7.4164782011,-0.74139 6991,-0.2900961441\C,-7.1491854585,1.6026816093,0.1147244416\C,-6.2166 857189,1.829923803,-1.1058730504\C,-6.199946748,0.5983151543,-2.021371 2812\C,-6.1517114771,-0.6997307034,-1.2075466644\H,-8.1553126564,-1.38 8348997,-0.7778350658\H,-5.1974698705,2.0292665315,-0.7460946854\H,-7. 1464771465,0.5971710496,-2.5729724098\H,-6.1553087814,-1.5609123438,-1 .8856670482\H,-6.5605839642,1.3297982341,0.9976772139\O,-8.0523783837, 0.5123470933,-0.1747814849\O,-7.8886814377,2.7187583502,0.427191869\H, -8.0550415527,3.1857038192,-0.4126591707\O,-6.6995639367,2.9571951549, -1.8311235679\H,-6.3036684361,2.9065952672,-2.7171723875\O,-5.18285694 23,0.7096207349,-3.0036642386\H,-4.320563779,0.7561107313,-2.543239978 6\C,-7.1117047784,-1.4241868221,1.058418043\O,-7.6189790716,-0.7542252 724,2.0959669426\O,-6.5077508321,-2.4770123371,1.1524389364\H,0.921590 5792,1.9159767468,1.2085268528\C,-7.4187861932,-1.3553718145,3.3905287 488\H,-7.8249290535,-2.3692370301,3.4053002104\H,-6.3533566226,-1.3906 098208,3.6335712044\H,-7.9500054911,-0.7120645138,4.090974532\\Version =ES64L-G09RevD.01\HF=-2856.9699655\RMSD=3.508e-09\RMSF=3.429e-06\Dipol e=-1.733614,-1.5816833,-0.3683757\Quadrupole=3.384858,6.3040044,-9.688 8624,-10.432534,11.1164951,-15.0684449\PG=C01 [X(C27H38O24)]\\@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Leave Link 9999 at Thu Mar 27 14:30:26 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 1 days 9 hours 8 minutes 52.6 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 27 14:30:26 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Mar 27 14:30:26 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" ---------------------------------------------------------------------- GalacEster4b_Geom3_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0 input0397.da t, no previous checkpoint file, 20/02/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,7.1900008612,-0.0910436917,-0.5991626885 C,0,5.8373779459,-0.4163352211,1.3241688565 C,0,6.5905965567,0.7371239888,1.9950058401 C,0,6.838941695,1.8481924214,0.9554943288 C,0,7.3009741514,1.2205027148,-0.3382087146 H,0,7.5707641382,0.3376540774,2.29403996 H,0,5.900971837,2.3935212123,0.7927851308 H,0,7.7473540887,1.8595115357,-1.0922370868 H,0,5.6647258102,-1.234943158,2.0290532303 O,0,6.5904861129,-0.9981024296,0.2546805375 O,0,4.6112179065,0.0912127093,0.8452942201 O,0,5.9615647281,1.1545553826,3.1750263848 H,0,4.9992930736,1.23581161,3.0256432356 O,0,7.7487006983,2.8377631481,1.4143818582 H,0,8.595222707,2.3985783073,1.5987984846 C,0,7.6813001376,-0.6646139536,-1.9016968574 O,0,8.0748193226,-1.9556921671,-1.9618303183 O,0,7.7216938323,0.0150318512,-2.9013576996 C,0,8.4567959974,-2.7222164623,-0.8094322123 H,0,9.162414268,-3.4669393229,-1.1831558264 H,0,8.9493669493,-2.1020804992,-0.0554860649 H,0,7.5907800974,-3.2168525325,-0.3659192997 C,0,2.196171298,-0.1218874658,1.0848851107 C,0,1.2610526339,-0.3446990106,-1.1462405067 C,0,2.0091262602,-1.696854951,-1.1103492021 C,0,3.461821139,-1.4213393451,-0.7006145854 C,0,3.5197221911,-0.8269954425,0.7444326418 H,0,1.536237154,-0.8996508499,1.4902014056 H,0,2.0084084174,-2.0978348109,-2.1330521744 H,0,4.0242436449,-2.3646774734,-0.7154484367 H,0,3.6637705113,-1.634304669,1.4685310528 H,0,1.5561997876,0.1945899752,-2.0466674702 O,0,1.589371893,0.4854534053,-0.0587824618 O,0,-0.1606101406,-0.4818530994,-1.2899356217 O,0,1.4587075947,-2.6297054253,-0.196253859 H,0,0.6435633689,-2.993396087,-0.6024914307 O,0,3.9777817024,-0.5161430002,-1.656725482 H,0,4.6068341017,0.06515077,-1.1954918803 C,0,2.3019694023,0.968646185,2.156909307 O,0,1.4637338015,1.9931313927,2.0265609289 O,0,3.0580370257,0.8655137179,3.1006888322 C,0,-2.153794541,0.3408051367,-0.2888907372 C,0,-3.7927355993,-1.2208006058,-0.9824535582 C,0,-3.0904686624,-2.1648257264,0.0315706746 C,0,-1.5584257647,-2.114886963,-0.0893465051 C,0,-0.9907713208,-0.647092402,-0.1354957542 H,0,-2.7286034483,0.3585830896,0.64680786 H,0,-3.4066931839,-3.1912449952,-0.1979236376 H,0,-1.1615377887,-2.6299071004,0.7891163634 H,0,-0.4425484072,-0.4133421189,0.7747259653 H,0,-4.0050172214,-1.7426608387,-1.9198233485 O,0,-2.978730377,-0.1147278497,-1.3617726239 O,0,-4.9808821826,-0.7638931532,-0.3880407698 O,0,-3.4066169499,-1.8304798626,1.370267032 H,0,-4.3743019398,-1.9208115229,1.4503720574 O,0,-1.1341749101,-2.8500494922,-1.238703091 H,0,-0.9071652487,-2.1786470297,-1.9111526537 C,0,-1.6599320755,1.7603535529,-0.5255400206 O,0,-2.316927275,2.394698049,-1.4988171899 O,0,-0.7915581878,2.2696152747,0.1560586036 C,0,-1.9099949283,3.7604191682,-1.7394106264 H,0,-2.5445359075,4.1088083816,-2.5532627462 H,0,-2.0608035199,4.3634984299,-0.8414582486 H,0,-0.8567293081,3.7924816073,-2.0262703299 C,0,-7.4164782011,-0.741396991,-0.2900961441 C,0,-7.1491854585,1.6026816093,0.1147244416 C,0,-6.2166857189,1.829923803,-1.1058730504 C,0,-6.199946748,0.5983151543,-2.0213712812 C,0,-6.1517114771,-0.6997307034,-1.2075466644 H,0,-8.1553126564,-1.388348997,-0.7778350658 H,0,-5.1974698705,2.0292665315,-0.7460946854 H,0,-7.1464771465,0.5971710496,-2.5729724098 H,0,-6.1553087814,-1.5609123438,-1.8856670482 H,0,-6.5605839642,1.3297982341,0.9976772139 O,0,-8.0523783837,0.5123470933,-0.1747814849 O,0,-7.8886814377,2.7187583502,0.427191869 H,0,-8.0550415527,3.1857038192,-0.4126591707 O,0,-6.6995639367,2.9571951549,-1.8311235679 H,0,-6.3036684361,2.9065952672,-2.7171723875 O,0,-5.1828569423,0.7096207349,-3.0036642386 H,0,-4.320563779,0.7561107313,-2.5432399786 C,0,-7.1117047784,-1.4241868221,1.058418043 O,0,-7.6189790716,-0.7542252724,2.0959669426 O,0,-6.5077508321,-2.4770123371,1.1524389364 H,0,0.9215905792,1.9159767468,1.2085268528 C,0,-7.4187861932,-1.3553718145,3.3905287488 H,0,-7.8249290535,-2.3692370301,3.4053002104 H,0,-6.3533566226,-1.3906098208,3.6335712044 H,0,-7.9500054911,-0.7120645138,4.090974532 Recover connectivity data from disk. NAtoms= 89 NQM= 89 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 16 16 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 1 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Mar 27 14:30:26 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3419 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3825 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5056 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5323 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.094 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4316 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4108 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5417 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0999 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4008 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5103 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4204 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4299 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9772 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9713 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3511 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2095 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4358 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0919 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0934 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0915 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5378 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0976 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4301 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5329 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5457 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0903 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.407 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4355 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5343 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0985 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4173 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5636 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0984 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4141 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.094 calculate D2E/DX2 analytically ! ! R39 R(34,46) 1.4315 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9807 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9728 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3301 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2137 calculate D2E/DX2 analytically ! ! R44 R(40,85) 0.9844 calculate D2E/DX2 analytically ! ! R45 R(42,46) 1.5337 calculate D2E/DX2 analytically ! ! R46 R(42,47) 1.0983 calculate D2E/DX2 analytically ! ! R47 R(42,52) 1.428 calculate D2E/DX2 analytically ! ! R48 R(42,58) 1.5215 calculate D2E/DX2 analytically ! ! R49 R(43,44) 1.5533 calculate D2E/DX2 analytically ! ! R50 R(43,51) 1.0936 calculate D2E/DX2 analytically ! ! R51 R(43,52) 1.4247 calculate D2E/DX2 analytically ! ! R52 R(43,53) 1.4049 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.5376 calculate D2E/DX2 analytically ! ! R54 R(44,48) 1.0983 calculate D2E/DX2 analytically ! ! R55 R(44,54) 1.4156 calculate D2E/DX2 analytically ! ! R56 R(45,46) 1.5744 calculate D2E/DX2 analytically ! ! R57 R(45,49) 1.0929 calculate D2E/DX2 analytically ! ! R58 R(45,56) 1.4288 calculate D2E/DX2 analytically ! ! R59 R(46,50) 1.088 calculate D2E/DX2 analytically ! ! R60 R(53,69) 1.4306 calculate D2E/DX2 analytically ! ! R61 R(54,55) 0.9752 calculate D2E/DX2 analytically ! ! R62 R(56,57) 0.977 calculate D2E/DX2 analytically ! ! R63 R(58,59) 1.3347 calculate D2E/DX2 analytically ! ! R64 R(58,60) 1.2157 calculate D2E/DX2 analytically ! ! R65 R(59,61) 1.4452 calculate D2E/DX2 analytically ! ! R66 R(61,62) 1.0892 calculate D2E/DX2 analytically ! ! R67 R(61,63) 1.0921 calculate D2E/DX2 analytically ! ! R68 R(61,64) 1.0921 calculate D2E/DX2 analytically ! ! R69 R(65,69) 1.563 calculate D2E/DX2 analytically ! ! R70 R(65,70) 1.0965 calculate D2E/DX2 analytically ! ! R71 R(65,75) 1.4105 calculate D2E/DX2 analytically ! ! R72 R(65,82) 1.5419 calculate D2E/DX2 analytically ! ! R73 R(66,67) 1.5528 calculate D2E/DX2 analytically ! ! R74 R(66,74) 1.0957 calculate D2E/DX2 analytically ! ! R75 R(66,75) 1.4451 calculate D2E/DX2 analytically ! ! R76 R(66,76) 1.3748 calculate D2E/DX2 analytically ! ! R77 R(67,68) 1.5347 calculate D2E/DX2 analytically ! ! R78 R(67,71) 1.0991 calculate D2E/DX2 analytically ! ! R79 R(67,78) 1.4247 calculate D2E/DX2 analytically ! ! R80 R(68,69) 1.5328 calculate D2E/DX2 analytically ! ! R81 R(68,72) 1.0955 calculate D2E/DX2 analytically ! ! R82 R(68,80) 1.4184 calculate D2E/DX2 analytically ! ! R83 R(69,73) 1.0961 calculate D2E/DX2 analytically ! ! R84 R(76,77) 0.9752 calculate D2E/DX2 analytically ! ! R85 R(78,79) 0.9718 calculate D2E/DX2 analytically ! ! R86 R(80,81) 0.9786 calculate D2E/DX2 analytically ! ! R87 R(82,83) 1.3352 calculate D2E/DX2 analytically ! ! R88 R(82,84) 1.2174 calculate D2E/DX2 analytically ! ! R89 R(83,86) 1.4413 calculate D2E/DX2 analytically ! ! R90 R(86,87) 1.0923 calculate D2E/DX2 analytically ! ! R91 R(86,88) 1.0934 calculate D2E/DX2 analytically ! ! R92 R(86,89) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 123.852 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 120.9037 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 115.2054 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 111.0254 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 111.9865 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 107.7595 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 105.0875 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 110.5327 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 110.4771 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.0569 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 106.4809 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 111.8622 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 107.5489 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 115.1864 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.2226 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.1065 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 108.6935 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 112.7952 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.9427 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 111.7363 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 104.4309 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 123.1948 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 118.3423 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 118.4626 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.0181 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 117.1519 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 109.7666 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 107.73 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 119.8402 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.7873 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 119.3712 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 123.4998 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 105.1495 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 111.7456 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 110.9154 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.3726 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.0437 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.5273 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 105.9221 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 112.5121 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 114.9373 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.9467 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 106.7005 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 106.6453 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 108.7148 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 112.6604 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 113.4565 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 106.4576 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.4556 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 111.3988 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 107.899 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.3004 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 113.7529 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 108.3479 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 108.2796 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.0967 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 110.4949 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 109.0857 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 106.2508 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.662 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.5944 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 110.7199 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 110.2996 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 109.7276 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 109.0669 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 110.3053 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 107.7673 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 109.6383 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 117.8114 calculate D2E/DX2 analytically ! ! A70 A(24,34,46) 120.3077 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 107.4411 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.3294 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 115.8445 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 121.7611 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 122.2927 calculate D2E/DX2 analytically ! ! A76 A(39,40,85) 111.6009 calculate D2E/DX2 analytically ! ! A77 A(46,42,47) 108.79 calculate D2E/DX2 analytically ! ! A78 A(46,42,52) 107.9236 calculate D2E/DX2 analytically ! ! A79 A(46,42,58) 111.7396 calculate D2E/DX2 analytically ! ! A80 A(47,42,52) 110.0548 calculate D2E/DX2 analytically ! ! A81 A(47,42,58) 106.6954 calculate D2E/DX2 analytically ! ! A82 A(52,42,58) 111.6096 calculate D2E/DX2 analytically ! ! A83 A(44,43,51) 110.9343 calculate D2E/DX2 analytically ! ! A84 A(44,43,52) 112.7883 calculate D2E/DX2 analytically ! ! A85 A(44,43,53) 107.6868 calculate D2E/DX2 analytically ! ! A86 A(51,43,52) 104.6641 calculate D2E/DX2 analytically ! ! A87 A(51,43,53) 110.7119 calculate D2E/DX2 analytically ! ! A88 A(52,43,53) 110.0809 calculate D2E/DX2 analytically ! ! A89 A(43,44,45) 112.297 calculate D2E/DX2 analytically ! ! A90 A(43,44,48) 107.5424 calculate D2E/DX2 analytically ! ! A91 A(43,44,54) 111.8919 calculate D2E/DX2 analytically ! ! A92 A(45,44,48) 107.506 calculate D2E/DX2 analytically ! ! A93 A(45,44,54) 106.8115 calculate D2E/DX2 analytically ! ! A94 A(48,44,54) 110.7349 calculate D2E/DX2 analytically ! ! A95 A(44,45,46) 113.0681 calculate D2E/DX2 analytically ! ! A96 A(44,45,49) 106.4582 calculate D2E/DX2 analytically ! ! A97 A(44,45,56) 110.0231 calculate D2E/DX2 analytically ! ! A98 A(46,45,49) 109.3873 calculate D2E/DX2 analytically ! ! A99 A(46,45,56) 110.4292 calculate D2E/DX2 analytically ! ! A100 A(49,45,56) 107.2345 calculate D2E/DX2 analytically ! ! A101 A(34,46,42) 106.5445 calculate D2E/DX2 analytically ! ! A102 A(34,46,45) 109.8978 calculate D2E/DX2 analytically ! ! A103 A(34,46,50) 110.9575 calculate D2E/DX2 analytically ! ! A104 A(42,46,45) 109.2711 calculate D2E/DX2 analytically ! ! A105 A(42,46,50) 109.1112 calculate D2E/DX2 analytically ! ! A106 A(45,46,50) 110.9439 calculate D2E/DX2 analytically ! ! A107 A(42,52,43) 112.1902 calculate D2E/DX2 analytically ! ! A108 A(43,53,69) 117.6695 calculate D2E/DX2 analytically ! ! A109 A(44,54,55) 106.1064 calculate D2E/DX2 analytically ! ! A110 A(45,56,57) 105.6091 calculate D2E/DX2 analytically ! ! A111 A(42,58,59) 113.3955 calculate D2E/DX2 analytically ! ! A112 A(42,58,60) 122.3754 calculate D2E/DX2 analytically ! ! A113 A(59,58,60) 124.1501 calculate D2E/DX2 analytically ! ! A114 A(58,59,61) 115.5904 calculate D2E/DX2 analytically ! ! A115 A(59,61,62) 105.2253 calculate D2E/DX2 analytically ! ! A116 A(59,61,63) 110.247 calculate D2E/DX2 analytically ! ! A117 A(59,61,64) 110.0615 calculate D2E/DX2 analytically ! ! A118 A(62,61,63) 110.9328 calculate D2E/DX2 analytically ! ! A119 A(62,61,64) 110.867 calculate D2E/DX2 analytically ! ! A120 A(63,61,64) 109.4466 calculate D2E/DX2 analytically ! ! A121 A(69,65,70) 107.4496 calculate D2E/DX2 analytically ! ! A122 A(69,65,75) 112.898 calculate D2E/DX2 analytically ! ! A123 A(69,65,82) 111.42 calculate D2E/DX2 analytically ! ! A124 A(70,65,75) 104.894 calculate D2E/DX2 analytically ! ! A125 A(70,65,82) 105.1254 calculate D2E/DX2 analytically ! ! A126 A(75,65,82) 114.2807 calculate D2E/DX2 analytically ! ! A127 A(67,66,74) 110.3222 calculate D2E/DX2 analytically ! ! A128 A(67,66,75) 109.1641 calculate D2E/DX2 analytically ! ! A129 A(67,66,76) 112.5123 calculate D2E/DX2 analytically ! ! A130 A(74,66,75) 108.0155 calculate D2E/DX2 analytically ! ! A131 A(74,66,76) 107.9377 calculate D2E/DX2 analytically ! ! A132 A(75,66,76) 108.7749 calculate D2E/DX2 analytically ! ! A133 A(66,67,68) 110.9794 calculate D2E/DX2 analytically ! ! A134 A(66,67,71) 109.034 calculate D2E/DX2 analytically ! ! A135 A(66,67,78) 108.204 calculate D2E/DX2 analytically ! ! A136 A(68,67,71) 109.312 calculate D2E/DX2 analytically ! ! A137 A(68,67,78) 109.572 calculate D2E/DX2 analytically ! ! A138 A(71,67,78) 109.7199 calculate D2E/DX2 analytically ! ! A139 A(67,68,69) 111.2979 calculate D2E/DX2 analytically ! ! A140 A(67,68,72) 106.964 calculate D2E/DX2 analytically ! ! A141 A(67,68,80) 110.976 calculate D2E/DX2 analytically ! ! A142 A(69,68,72) 107.0753 calculate D2E/DX2 analytically ! ! A143 A(69,68,80) 114.3045 calculate D2E/DX2 analytically ! ! A144 A(72,68,80) 105.7201 calculate D2E/DX2 analytically ! ! A145 A(53,69,65) 108.9543 calculate D2E/DX2 analytically ! ! A146 A(53,69,68) 111.5849 calculate D2E/DX2 analytically ! ! A147 A(53,69,73) 108.7744 calculate D2E/DX2 analytically ! ! A148 A(65,69,68) 107.9839 calculate D2E/DX2 analytically ! ! A149 A(65,69,73) 109.8482 calculate D2E/DX2 analytically ! ! A150 A(68,69,73) 109.6794 calculate D2E/DX2 analytically ! ! A151 A(65,75,66) 113.9066 calculate D2E/DX2 analytically ! ! A152 A(66,76,77) 106.5423 calculate D2E/DX2 analytically ! ! A153 A(67,78,79) 106.5502 calculate D2E/DX2 analytically ! ! A154 A(68,80,81) 108.0436 calculate D2E/DX2 analytically ! ! A155 A(65,82,83) 112.4775 calculate D2E/DX2 analytically ! ! A156 A(65,82,84) 123.2679 calculate D2E/DX2 analytically ! ! A157 A(83,82,84) 124.2233 calculate D2E/DX2 analytically ! ! A158 A(82,83,86) 115.8437 calculate D2E/DX2 analytically ! ! A159 A(83,86,87) 110.3431 calculate D2E/DX2 analytically ! ! A160 A(83,86,88) 110.3924 calculate D2E/DX2 analytically ! ! A161 A(83,86,89) 105.2775 calculate D2E/DX2 analytically ! ! A162 A(87,86,88) 109.2327 calculate D2E/DX2 analytically ! ! A163 A(87,86,89) 110.9854 calculate D2E/DX2 analytically ! ! A164 A(88,86,89) 110.5664 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) 3.0192 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -177.1948 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) -179.3566 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) 0.4294 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) 12.5567 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) -165.1904 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 152.9803 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -27.4457 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -29.2002 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 150.3737 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6517 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) 62.8748 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -52.7592 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) 61.5274 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -54.2495 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) -169.8835 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -60.1721 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) -175.949 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) 68.417 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) -44.9176 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -165.5536 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 75.2085 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -152.3047 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -30.8214 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 85.0633 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -43.8246 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 76.0614 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -168.6246 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 71.2651 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -168.8489 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) -53.5349 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -170.5377 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) -50.6517 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 64.6623 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -45.3005 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 79.9715 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -161.0918 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) 14.4169 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) -165.3689 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -104.6952 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 75.5191 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 139.8335 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -39.9522 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 60.5695 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) -62.7828 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) 178.4178 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 144.5117 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -93.7716 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 26.3412 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -20.2091 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 160.2109 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -152.0478 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -33.4945 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) 89.0317 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -151.5202 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 87.1059 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -32.5549 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 88.3306 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -33.0432 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -152.7041 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -33.9908 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -155.3647 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 84.9745 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 59.1131 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -58.6829 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) -173.997 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 147.7341 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -35.852 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -95.1777 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 81.2363 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 22.3028 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -161.2833 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 75.6621 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -40.8937 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -164.1894 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -42.0855 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -158.6413 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 78.063 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -169.8307 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 73.6135 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -49.6822 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) -18.2406 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -137.311 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 110.5807 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,46) 87.1112 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,46) -155.2788 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,46) -41.2857 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 63.2829 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) -177.3234 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -57.9292 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 179.1546 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -61.4517 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 57.9425 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -60.253 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 59.1406 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 178.5349 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) 76.2059 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) -163.8606 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -44.994 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -146.906 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) -25.1927 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 93.3297 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 93.4446 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -144.8421 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) -26.3197 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) -28.9201 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 92.7931 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -148.6845 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 146.3386 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) 25.8346 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -95.3409 calculate D2E/DX2 analytically ! ! D112 D(24,34,46,42) 132.1904 calculate D2E/DX2 analytically ! ! D113 D(24,34,46,45) -109.5367 calculate D2E/DX2 analytically ! ! D114 D(24,34,46,50) 13.5366 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,85) -3.2664 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,85) -179.6595 calculate D2E/DX2 analytically ! ! D117 D(47,42,46,34) -171.264 calculate D2E/DX2 analytically ! ! D118 D(47,42,46,45) 70.0521 calculate D2E/DX2 analytically ! ! D119 D(47,42,46,50) -51.4082 calculate D2E/DX2 analytically ! ! D120 D(52,42,46,34) 69.3463 calculate D2E/DX2 analytically ! ! D121 D(52,42,46,45) -49.3376 calculate D2E/DX2 analytically ! ! D122 D(52,42,46,50) -170.7979 calculate D2E/DX2 analytically ! ! D123 D(58,42,46,34) -53.7246 calculate D2E/DX2 analytically ! ! D124 D(58,42,46,45) -172.4086 calculate D2E/DX2 analytically ! ! D125 D(58,42,46,50) 66.1312 calculate D2E/DX2 analytically ! ! D126 D(46,42,52,43) 76.2321 calculate D2E/DX2 analytically ! ! D127 D(47,42,52,43) -42.3526 calculate D2E/DX2 analytically ! ! D128 D(58,42,52,43) -160.6178 calculate D2E/DX2 analytically ! ! D129 D(46,42,58,59) 135.2382 calculate D2E/DX2 analytically ! ! D130 D(46,42,58,60) -47.8706 calculate D2E/DX2 analytically ! ! D131 D(47,42,58,59) -105.9706 calculate D2E/DX2 analytically ! ! D132 D(47,42,58,60) 70.9207 calculate D2E/DX2 analytically ! ! D133 D(52,42,58,59) 14.2867 calculate D2E/DX2 analytically ! ! D134 D(52,42,58,60) -168.8221 calculate D2E/DX2 analytically ! ! D135 D(51,43,44,45) 90.3935 calculate D2E/DX2 analytically ! ! D136 D(51,43,44,48) -27.6798 calculate D2E/DX2 analytically ! ! D137 D(51,43,44,54) -149.4959 calculate D2E/DX2 analytically ! ! D138 D(52,43,44,45) -26.6526 calculate D2E/DX2 analytically ! ! D139 D(52,43,44,48) -144.7259 calculate D2E/DX2 analytically ! ! D140 D(52,43,44,54) 93.4579 calculate D2E/DX2 analytically ! ! D141 D(53,43,44,45) -148.3118 calculate D2E/DX2 analytically ! ! D142 D(53,43,44,48) 93.6149 calculate D2E/DX2 analytically ! ! D143 D(53,43,44,54) -28.2012 calculate D2E/DX2 analytically ! ! D144 D(44,43,52,42) -34.4324 calculate D2E/DX2 analytically ! ! D145 D(51,43,52,42) -155.1316 calculate D2E/DX2 analytically ! ! D146 D(53,43,52,42) 85.8624 calculate D2E/DX2 analytically ! ! D147 D(44,43,53,69) -138.3196 calculate D2E/DX2 analytically ! ! D148 D(51,43,53,69) -16.8861 calculate D2E/DX2 analytically ! ! D149 D(52,43,53,69) 98.3522 calculate D2E/DX2 analytically ! ! D150 D(43,44,45,46) 47.8367 calculate D2E/DX2 analytically ! ! D151 D(43,44,45,49) 167.971 calculate D2E/DX2 analytically ! ! D152 D(43,44,45,56) -76.1497 calculate D2E/DX2 analytically ! ! D153 D(48,44,45,46) 165.9315 calculate D2E/DX2 analytically ! ! D154 D(48,44,45,49) -73.9342 calculate D2E/DX2 analytically ! ! D155 D(48,44,45,56) 41.9451 calculate D2E/DX2 analytically ! ! D156 D(54,44,45,46) -75.1797 calculate D2E/DX2 analytically ! ! D157 D(54,44,45,49) 44.9547 calculate D2E/DX2 analytically ! ! D158 D(54,44,45,56) 160.834 calculate D2E/DX2 analytically ! ! D159 D(43,44,54,55) 60.2647 calculate D2E/DX2 analytically ! ! D160 D(45,44,54,55) -176.4671 calculate D2E/DX2 analytically ! ! D161 D(48,44,54,55) -59.6992 calculate D2E/DX2 analytically ! ! D162 D(44,45,46,34) -126.2567 calculate D2E/DX2 analytically ! ! D163 D(44,45,46,42) -9.682 calculate D2E/DX2 analytically ! ! D164 D(44,45,46,50) 110.6621 calculate D2E/DX2 analytically ! ! D165 D(49,45,46,34) 115.298 calculate D2E/DX2 analytically ! ! D166 D(49,45,46,42) -128.1273 calculate D2E/DX2 analytically ! ! D167 D(49,45,46,50) -7.7832 calculate D2E/DX2 analytically ! ! D168 D(56,45,46,34) -2.4932 calculate D2E/DX2 analytically ! ! D169 D(56,45,46,42) 114.0815 calculate D2E/DX2 analytically ! ! D170 D(56,45,46,50) -125.5744 calculate D2E/DX2 analytically ! ! D171 D(44,45,56,57) 103.7987 calculate D2E/DX2 analytically ! ! D172 D(46,45,56,57) -21.7056 calculate D2E/DX2 analytically ! ! D173 D(49,45,56,57) -140.8119 calculate D2E/DX2 analytically ! ! D174 D(43,53,69,65) 157.3757 calculate D2E/DX2 analytically ! ! D175 D(43,53,69,68) -83.4846 calculate D2E/DX2 analytically ! ! D176 D(43,53,69,73) 37.6458 calculate D2E/DX2 analytically ! ! D177 D(42,58,59,61) 178.3984 calculate D2E/DX2 analytically ! ! D178 D(60,58,59,61) 1.571 calculate D2E/DX2 analytically ! ! D179 D(58,59,61,62) 179.9789 calculate D2E/DX2 analytically ! ! D180 D(58,59,61,63) -60.3483 calculate D2E/DX2 analytically ! ! D181 D(58,59,61,64) 60.4808 calculate D2E/DX2 analytically ! ! D182 D(70,65,69,53) -139.1432 calculate D2E/DX2 analytically ! ! D183 D(70,65,69,68) 99.4956 calculate D2E/DX2 analytically ! ! D184 D(70,65,69,73) -20.0812 calculate D2E/DX2 analytically ! ! D185 D(75,65,69,53) 105.6907 calculate D2E/DX2 analytically ! ! D186 D(75,65,69,68) -15.6705 calculate D2E/DX2 analytically ! ! D187 D(75,65,69,73) -135.2472 calculate D2E/DX2 analytically ! ! D188 D(82,65,69,53) -24.49 calculate D2E/DX2 analytically ! ! D189 D(82,65,69,68) -145.8512 calculate D2E/DX2 analytically ! ! D190 D(82,65,69,73) 94.5721 calculate D2E/DX2 analytically ! ! D191 D(69,65,75,66) -47.7792 calculate D2E/DX2 analytically ! ! D192 D(70,65,75,66) -164.4697 calculate D2E/DX2 analytically ! ! D193 D(82,65,75,66) 80.9362 calculate D2E/DX2 analytically ! ! D194 D(69,65,82,83) 135.217 calculate D2E/DX2 analytically ! ! D195 D(69,65,82,84) -46.7439 calculate D2E/DX2 analytically ! ! D196 D(70,65,82,83) -108.6975 calculate D2E/DX2 analytically ! ! D197 D(70,65,82,84) 69.3416 calculate D2E/DX2 analytically ! ! D198 D(75,65,82,83) 5.7605 calculate D2E/DX2 analytically ! ! D199 D(75,65,82,84) -176.2003 calculate D2E/DX2 analytically ! ! D200 D(74,66,67,68) 99.907 calculate D2E/DX2 analytically ! ! D201 D(74,66,67,71) -20.5548 calculate D2E/DX2 analytically ! ! D202 D(74,66,67,78) -139.8426 calculate D2E/DX2 analytically ! ! D203 D(75,66,67,68) -18.6389 calculate D2E/DX2 analytically ! ! D204 D(75,66,67,71) -139.1007 calculate D2E/DX2 analytically ! ! D205 D(75,66,67,78) 101.6115 calculate D2E/DX2 analytically ! ! D206 D(76,66,67,68) -139.4948 calculate D2E/DX2 analytically ! ! D207 D(76,66,67,71) 100.0434 calculate D2E/DX2 analytically ! ! D208 D(76,66,67,78) -19.2445 calculate D2E/DX2 analytically ! ! D209 D(67,66,75,65) 66.9607 calculate D2E/DX2 analytically ! ! D210 D(74,66,75,65) -53.0165 calculate D2E/DX2 analytically ! ! D211 D(76,66,75,65) -169.9281 calculate D2E/DX2 analytically ! ! D212 D(67,66,76,77) 31.68 calculate D2E/DX2 analytically ! ! D213 D(74,66,76,77) 153.6397 calculate D2E/DX2 analytically ! ! D214 D(75,66,76,77) -89.3989 calculate D2E/DX2 analytically ! ! D215 D(66,67,68,69) -41.4119 calculate D2E/DX2 analytically ! ! D216 D(66,67,68,72) 75.2296 calculate D2E/DX2 analytically ! ! D217 D(66,67,68,80) -169.9159 calculate D2E/DX2 analytically ! ! D218 D(71,67,68,69) 78.885 calculate D2E/DX2 analytically ! ! D219 D(71,67,68,72) -164.4735 calculate D2E/DX2 analytically ! ! D220 D(71,67,68,80) -49.619 calculate D2E/DX2 analytically ! ! D221 D(78,67,68,69) -160.8464 calculate D2E/DX2 analytically ! ! D222 D(78,67,68,72) -44.2049 calculate D2E/DX2 analytically ! ! D223 D(78,67,68,80) 70.6497 calculate D2E/DX2 analytically ! ! D224 D(66,67,78,79) -161.7465 calculate D2E/DX2 analytically ! ! D225 D(68,67,78,79) -40.6201 calculate D2E/DX2 analytically ! ! D226 D(71,67,78,79) 79.3996 calculate D2E/DX2 analytically ! ! D227 D(67,68,69,53) -60.2104 calculate D2E/DX2 analytically ! ! D228 D(67,68,69,65) 59.5038 calculate D2E/DX2 analytically ! ! D229 D(67,68,69,73) 179.1872 calculate D2E/DX2 analytically ! ! D230 D(72,68,69,53) -176.784 calculate D2E/DX2 analytically ! ! D231 D(72,68,69,65) -57.0697 calculate D2E/DX2 analytically ! ! D232 D(72,68,69,73) 62.6136 calculate D2E/DX2 analytically ! ! D233 D(80,68,69,53) 66.4906 calculate D2E/DX2 analytically ! ! D234 D(80,68,69,65) -173.7952 calculate D2E/DX2 analytically ! ! D235 D(80,68,69,73) -54.1118 calculate D2E/DX2 analytically ! ! D236 D(67,68,80,81) 61.7621 calculate D2E/DX2 analytically ! ! D237 D(69,68,80,81) -65.1053 calculate D2E/DX2 analytically ! ! D238 D(72,68,80,81) 177.3904 calculate D2E/DX2 analytically ! ! D239 D(65,82,83,86) 177.8035 calculate D2E/DX2 analytically ! ! D240 D(84,82,83,86) -0.2137 calculate D2E/DX2 analytically ! ! D241 D(82,83,86,87) -56.5191 calculate D2E/DX2 analytically ! ! D242 D(82,83,86,88) 64.3207 calculate D2E/DX2 analytically ! ! D243 D(82,83,86,89) -176.3353 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:30:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.190001 -0.091044 -0.599163 2 6 0 5.837378 -0.416335 1.324169 3 6 0 6.590597 0.737124 1.995006 4 6 0 6.838942 1.848192 0.955494 5 6 0 7.300974 1.220503 -0.338209 6 1 0 7.570764 0.337654 2.294040 7 1 0 5.900972 2.393521 0.792785 8 1 0 7.747354 1.859512 -1.092237 9 1 0 5.664726 -1.234943 2.029053 10 8 0 6.590486 -0.998102 0.254681 11 8 0 4.611218 0.091213 0.845294 12 8 0 5.961565 1.154555 3.175026 13 1 0 4.999293 1.235812 3.025643 14 8 0 7.748701 2.837763 1.414382 15 1 0 8.595223 2.398578 1.598798 16 6 0 7.681300 -0.664614 -1.901697 17 8 0 8.074819 -1.955692 -1.961830 18 8 0 7.721694 0.015032 -2.901358 19 6 0 8.456796 -2.722216 -0.809432 20 1 0 9.162414 -3.466939 -1.183156 21 1 0 8.949367 -2.102080 -0.055486 22 1 0 7.590780 -3.216853 -0.365919 23 6 0 2.196171 -0.121887 1.084885 24 6 0 1.261053 -0.344699 -1.146241 25 6 0 2.009126 -1.696855 -1.110349 26 6 0 3.461821 -1.421339 -0.700615 27 6 0 3.519722 -0.826995 0.744433 28 1 0 1.536237 -0.899651 1.490201 29 1 0 2.008408 -2.097835 -2.133052 30 1 0 4.024244 -2.364677 -0.715448 31 1 0 3.663771 -1.634305 1.468531 32 1 0 1.556200 0.194590 -2.046667 33 8 0 1.589372 0.485453 -0.058782 34 8 0 -0.160610 -0.481853 -1.289936 35 8 0 1.458708 -2.629705 -0.196254 36 1 0 0.643563 -2.993396 -0.602491 37 8 0 3.977782 -0.516143 -1.656725 38 1 0 4.606834 0.065151 -1.195492 39 6 0 2.301969 0.968646 2.156909 40 8 0 1.463734 1.993131 2.026561 41 8 0 3.058037 0.865514 3.100689 42 6 0 -2.153795 0.340805 -0.288891 43 6 0 -3.792736 -1.220801 -0.982454 44 6 0 -3.090469 -2.164826 0.031571 45 6 0 -1.558426 -2.114887 -0.089347 46 6 0 -0.990771 -0.647092 -0.135496 47 1 0 -2.728603 0.358583 0.646808 48 1 0 -3.406693 -3.191245 -0.197924 49 1 0 -1.161538 -2.629907 0.789116 50 1 0 -0.442548 -0.413342 0.774726 51 1 0 -4.005017 -1.742661 -1.919823 52 8 0 -2.978730 -0.114728 -1.361773 53 8 0 -4.980882 -0.763893 -0.388041 54 8 0 -3.406617 -1.830480 1.370267 55 1 0 -4.374302 -1.920812 1.450372 56 8 0 -1.134175 -2.850049 -1.238703 57 1 0 -0.907165 -2.178647 -1.911153 58 6 0 -1.659932 1.760354 -0.525540 59 8 0 -2.316927 2.394698 -1.498817 60 8 0 -0.791558 2.269615 0.156059 61 6 0 -1.909995 3.760419 -1.739411 62 1 0 -2.544536 4.108808 -2.553263 63 1 0 -2.060804 4.363498 -0.841458 64 1 0 -0.856729 3.792482 -2.026270 65 6 0 -7.416478 -0.741397 -0.290096 66 6 0 -7.149185 1.602682 0.114724 67 6 0 -6.216686 1.829924 -1.105873 68 6 0 -6.199947 0.598315 -2.021371 69 6 0 -6.151711 -0.699731 -1.207547 70 1 0 -8.155313 -1.388349 -0.777835 71 1 0 -5.197470 2.029267 -0.746095 72 1 0 -7.146477 0.597171 -2.572972 73 1 0 -6.155309 -1.560912 -1.885667 74 1 0 -6.560584 1.329798 0.997677 75 8 0 -8.052378 0.512347 -0.174781 76 8 0 -7.888681 2.718758 0.427192 77 1 0 -8.055042 3.185704 -0.412659 78 8 0 -6.699564 2.957195 -1.831124 79 1 0 -6.303668 2.906595 -2.717172 80 8 0 -5.182857 0.709621 -3.003664 81 1 0 -4.320564 0.756111 -2.543240 82 6 0 -7.111705 -1.424187 1.058418 83 8 0 -7.618979 -0.754225 2.095967 84 8 0 -6.507751 -2.477012 1.152439 85 1 0 0.921591 1.915977 1.208527 86 6 0 -7.418786 -1.355372 3.390529 87 1 0 -7.824929 -2.369237 3.405300 88 1 0 -6.353357 -1.390610 3.633571 89 1 0 -7.950005 -0.712065 4.090975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316314 0.0221669 0.0218630 Leave Link 202 at Thu Mar 27 14:30:26 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7774.4911937580 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Mar 27 14:30:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 734 736 738 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:30:29 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:30:29 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7-224050/Gau-62437.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 14:30:31 2014, MaxMem= 1048576000 cpu: 18.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2856.96996545666 DIIS: error= 1.54D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96996545666 IErMin= 1 ErrMin= 1.54D-08 ErrMax= 1.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-13 BMatP= 7.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=2.24D-07 OVMax= 2.54D-07 SCF Done: E(RB3LYP) = -2856.96996546 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0086 KE= 2.832475122347D+03 PE=-2.224033457283D+04 EE= 8.776398291268D+03 Leave Link 502 at Thu Mar 27 14:30:58 2014, MaxMem= 1048576000 cpu: 212.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 841 NBasis= 841 NAE= 196 NBE= 196 NFC= 0 NFV= 0 NROrb= 841 NOA= 196 NOB= 196 NVA= 645 NVB= 645 Leave Link 801 at Thu Mar 27 14:30:58 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 89. Will process 90 centers per pass. Leave Link 1101 at Thu Mar 27 14:31:01 2014, MaxMem= 1048576000 cpu: 23.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 27 14:31:01 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 89. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575184. G2DrvN: will do 90 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Mar 27 14:45:53 2014, MaxMem= 1048576000 cpu: 7116.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1048574265 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 270 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 270 vectors produced by pass 0 Test12= 1.26D-13 1.00D-09 XBig12= 2.50D+02 4.60D+00. AX will form 72 AO Fock derivatives at one time. 267 vectors produced by pass 1 Test12= 1.26D-13 1.00D-09 XBig12= 6.65D+01 1.14D+00. 267 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 5.53D-01 8.80D-02. 267 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 2.56D-03 6.05D-03. 267 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 4.72D-06 1.88D-04. 234 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 4.73D-09 3.13D-06. 12 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 4.15D-12 1.05D-07. 3 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 3.54D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1587 with 270 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Mar 27 16:10:53 2014, MaxMem= 1048576000 cpu: 40707.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22943 -19.21867 -19.20450 -19.19982 -19.19768 Alpha occ. eigenvalues -- -19.19710 -19.19557 -19.19483 -19.19280 -19.19245 Alpha occ. eigenvalues -- -19.18587 -19.17269 -19.17116 -19.16723 -19.16577 Alpha occ. eigenvalues -- -19.16520 -19.16329 -19.16123 -19.15714 -19.15621 Alpha occ. eigenvalues -- -19.15084 -19.14612 -19.13783 -19.13494 -10.35224 Alpha occ. eigenvalues -- -10.34051 -10.33490 -10.32477 -10.31780 -10.31533 Alpha occ. eigenvalues -- -10.31218 -10.29485 -10.28233 -10.27982 -10.27854 Alpha occ. eigenvalues -- -10.27813 -10.27518 -10.27502 -10.27040 -10.27006 Alpha occ. eigenvalues -- -10.26480 -10.26310 -10.26105 -10.25904 -10.25900 Alpha occ. eigenvalues -- -10.25741 -10.25318 -10.24918 -10.24910 -10.24817 Alpha occ. eigenvalues -- -10.20298 -1.14090 -1.13037 -1.12154 -1.11576 Alpha occ. eigenvalues -- -1.11319 -1.10084 -1.09775 -1.08324 -1.06821 Alpha occ. eigenvalues -- -1.05978 -1.05548 -1.04965 -1.04838 -1.04166 Alpha occ. eigenvalues -- -1.04102 -1.03797 -1.03553 -1.03140 -1.02907 Alpha occ. eigenvalues -- -1.02763 -1.02551 -1.01841 -1.01621 -1.01148 Alpha occ. eigenvalues -- -0.83128 -0.81850 -0.81195 -0.80744 -0.78797 Alpha occ. eigenvalues -- -0.78371 -0.78151 -0.77491 -0.75298 -0.74586 Alpha occ. eigenvalues -- -0.73304 -0.70001 -0.69642 -0.69493 -0.68299 Alpha occ. eigenvalues -- -0.67107 -0.66390 -0.66063 -0.65037 -0.62597 Alpha occ. eigenvalues -- -0.61638 -0.61507 -0.61032 -0.60045 -0.59173 Alpha occ. eigenvalues -- -0.58819 -0.57882 -0.57477 -0.56894 -0.56191 Alpha occ. eigenvalues -- -0.55884 -0.55662 -0.55228 -0.55069 -0.54722 Alpha occ. eigenvalues -- -0.54048 -0.53542 -0.53272 -0.52872 -0.52226 Alpha occ. eigenvalues -- -0.52008 -0.51711 -0.51058 -0.50581 -0.50426 Alpha occ. eigenvalues -- -0.50279 -0.50095 -0.50050 -0.49415 -0.49042 Alpha occ. eigenvalues -- -0.48992 -0.48672 -0.48401 -0.47960 -0.47493 Alpha occ. eigenvalues -- -0.46696 -0.46594 -0.46203 -0.46007 -0.45691 Alpha occ. eigenvalues -- -0.45563 -0.45240 -0.44819 -0.44384 -0.44172 Alpha occ. eigenvalues -- -0.43567 -0.43534 -0.42947 -0.42790 -0.42641 Alpha occ. eigenvalues -- -0.42492 -0.42304 -0.41828 -0.41116 -0.41025 Alpha occ. eigenvalues -- -0.40466 -0.40101 -0.39958 -0.39070 -0.38653 Alpha occ. eigenvalues -- -0.38397 -0.38304 -0.37925 -0.37822 -0.37587 Alpha occ. eigenvalues -- -0.37402 -0.37223 -0.36818 -0.36701 -0.35888 Alpha occ. eigenvalues -- -0.35554 -0.35386 -0.35165 -0.34878 -0.34653 Alpha occ. eigenvalues -- -0.33935 -0.33728 -0.33309 -0.33019 -0.32967 Alpha occ. eigenvalues -- -0.32871 -0.32310 -0.31968 -0.31221 -0.31105 Alpha occ. eigenvalues -- -0.30807 -0.30519 -0.30344 -0.30239 -0.29840 Alpha occ. eigenvalues -- -0.29298 -0.29270 -0.28904 -0.28419 -0.28351 Alpha occ. eigenvalues -- -0.27792 -0.27375 -0.26853 -0.26610 -0.26367 Alpha occ. eigenvalues -- -0.24121 Alpha virt. eigenvalues -- -0.04404 -0.02365 -0.01801 -0.00888 0.03113 Alpha virt. eigenvalues -- 0.04304 0.04678 0.05184 0.05582 0.06735 Alpha virt. eigenvalues -- 0.06991 0.07542 0.07817 0.08066 0.08675 Alpha virt. eigenvalues -- 0.08739 0.09084 0.09586 0.09829 0.10158 Alpha virt. eigenvalues -- 0.10534 0.11128 0.11405 0.11790 0.12100 Alpha virt. eigenvalues -- 0.12278 0.12475 0.12649 0.12866 0.12886 Alpha virt. eigenvalues -- 0.13261 0.13377 0.13591 0.13869 0.14076 Alpha virt. eigenvalues -- 0.14220 0.14445 0.14544 0.14729 0.15018 Alpha virt. eigenvalues -- 0.15061 0.15163 0.15666 0.15688 0.15823 Alpha virt. eigenvalues -- 0.15943 0.16387 0.16530 0.16939 0.17323 Alpha virt. eigenvalues -- 0.17835 0.17925 0.18398 0.18655 0.19029 Alpha virt. eigenvalues -- 0.19528 0.19704 0.20030 0.20329 0.20485 Alpha virt. eigenvalues -- 0.20931 0.20980 0.21334 0.21621 0.22115 Alpha virt. eigenvalues -- 0.22301 0.22953 0.23593 0.23751 0.24140 Alpha virt. eigenvalues -- 0.25065 0.25402 0.26245 0.26298 0.26774 Alpha virt. eigenvalues -- 0.27827 0.28187 0.28682 0.29309 0.29695 Alpha virt. eigenvalues -- 0.30358 0.30938 0.31137 0.31525 0.32028 Alpha virt. eigenvalues -- 0.32861 0.32950 0.33073 0.33535 0.35787 Alpha virt. eigenvalues -- 0.36343 0.37327 0.38927 0.40285 0.41095 Alpha virt. eigenvalues -- 0.41356 0.42383 0.47436 0.47804 0.48334 Alpha virt. eigenvalues -- 0.48901 0.49266 0.49747 0.49849 0.50056 Alpha virt. eigenvalues -- 0.50392 0.50798 0.50843 0.51890 0.52024 Alpha virt. eigenvalues -- 0.52411 0.52870 0.52977 0.53426 0.53897 Alpha virt. eigenvalues -- 0.54245 0.54323 0.54842 0.55133 0.55358 Alpha virt. eigenvalues -- 0.55651 0.55906 0.56871 0.57196 0.57302 Alpha virt. eigenvalues -- 0.57442 0.57669 0.57810 0.58246 0.58422 Alpha virt. eigenvalues -- 0.58745 0.58937 0.59484 0.59713 0.59995 Alpha virt. eigenvalues -- 0.60106 0.60645 0.61237 0.61500 0.61913 Alpha virt. eigenvalues -- 0.62654 0.62950 0.63299 0.63782 0.64003 Alpha virt. eigenvalues -- 0.65227 0.65584 0.66077 0.66585 0.66898 Alpha virt. eigenvalues -- 0.67199 0.67835 0.67976 0.68566 0.69129 Alpha virt. eigenvalues -- 0.69357 0.69752 0.69889 0.70107 0.70688 Alpha virt. eigenvalues -- 0.71581 0.72337 0.72851 0.73162 0.73546 Alpha virt. eigenvalues -- 0.73844 0.74890 0.74992 0.75478 0.76073 Alpha virt. eigenvalues -- 0.76162 0.76764 0.77277 0.78418 0.78899 Alpha virt. eigenvalues -- 0.79083 0.79361 0.79686 0.79780 0.80262 Alpha virt. eigenvalues -- 0.80788 0.81260 0.81475 0.81923 0.82397 Alpha virt. eigenvalues -- 0.82402 0.82624 0.83085 0.83200 0.83266 Alpha virt. eigenvalues -- 0.83489 0.83874 0.84106 0.84568 0.85107 Alpha virt. eigenvalues -- 0.85559 0.85640 0.86097 0.86387 0.86832 Alpha virt. eigenvalues -- 0.86869 0.87111 0.87351 0.87868 0.88060 Alpha virt. eigenvalues -- 0.88244 0.88547 0.89205 0.89746 0.89773 Alpha virt. eigenvalues -- 0.90183 0.90244 0.90402 0.90740 0.90875 Alpha virt. eigenvalues -- 0.91606 0.91904 0.92654 0.92906 0.93359 Alpha virt. eigenvalues -- 0.93801 0.94172 0.94337 0.95167 0.95350 Alpha virt. eigenvalues -- 0.95814 0.96124 0.96776 0.97167 0.97431 Alpha virt. eigenvalues -- 0.97939 0.98733 0.98951 1.00472 1.00738 Alpha virt. eigenvalues -- 1.01182 1.01708 1.02190 1.02731 1.03058 Alpha virt. eigenvalues -- 1.03299 1.03845 1.04298 1.04412 1.05262 Alpha virt. eigenvalues -- 1.05468 1.05664 1.06448 1.06848 1.07189 Alpha virt. eigenvalues -- 1.07505 1.07841 1.08177 1.08675 1.09071 Alpha virt. eigenvalues -- 1.09825 1.10190 1.10609 1.10746 1.11397 Alpha virt. eigenvalues -- 1.11797 1.11843 1.12297 1.12526 1.13339 Alpha virt. eigenvalues -- 1.14713 1.14964 1.16199 1.16384 1.16921 Alpha virt. eigenvalues -- 1.17720 1.18065 1.18637 1.19378 1.19694 Alpha virt. eigenvalues -- 1.19904 1.20427 1.21872 1.22484 1.22815 Alpha virt. eigenvalues -- 1.23524 1.24158 1.24740 1.25273 1.25522 Alpha virt. eigenvalues -- 1.26625 1.27021 1.28323 1.29037 1.29231 Alpha virt. eigenvalues -- 1.29948 1.30763 1.31384 1.31764 1.32776 Alpha virt. eigenvalues -- 1.33135 1.34295 1.35039 1.35678 1.36521 Alpha virt. eigenvalues -- 1.37008 1.37191 1.37674 1.38636 1.39034 Alpha virt. eigenvalues -- 1.39704 1.40142 1.40260 1.41251 1.41420 Alpha virt. eigenvalues -- 1.42126 1.42205 1.43175 1.43618 1.44575 Alpha virt. eigenvalues -- 1.45592 1.46200 1.46847 1.47928 1.48709 Alpha virt. eigenvalues -- 1.48998 1.49471 1.49938 1.50665 1.51541 Alpha virt. eigenvalues -- 1.51601 1.51940 1.52822 1.52847 1.53090 Alpha virt. eigenvalues -- 1.54313 1.54823 1.56193 1.56740 1.57308 Alpha virt. eigenvalues -- 1.57605 1.58253 1.58858 1.59853 1.60204 Alpha virt. eigenvalues -- 1.60909 1.61658 1.61985 1.62330 1.62651 Alpha virt. eigenvalues -- 1.62857 1.63372 1.64305 1.64845 1.65024 Alpha virt. eigenvalues -- 1.65623 1.65943 1.66304 1.66884 1.67094 Alpha virt. eigenvalues -- 1.67518 1.68283 1.68349 1.69190 1.69776 Alpha virt. eigenvalues -- 1.70632 1.71293 1.71576 1.71883 1.72296 Alpha virt. eigenvalues -- 1.72549 1.73198 1.73325 1.73655 1.73948 Alpha virt. eigenvalues -- 1.74462 1.74646 1.75277 1.75955 1.76125 Alpha virt. eigenvalues -- 1.76721 1.77014 1.77341 1.77831 1.78652 Alpha virt. eigenvalues -- 1.78890 1.79202 1.79688 1.80458 1.80701 Alpha virt. eigenvalues -- 1.80987 1.81370 1.81976 1.82101 1.82561 Alpha virt. eigenvalues -- 1.83334 1.83650 1.83818 1.84140 1.84516 Alpha virt. eigenvalues -- 1.84901 1.85473 1.85614 1.86020 1.86845 Alpha virt. eigenvalues -- 1.87303 1.87638 1.88187 1.88511 1.88713 Alpha virt. eigenvalues -- 1.88856 1.89439 1.89797 1.90708 1.91034 Alpha virt. eigenvalues -- 1.92303 1.93021 1.93248 1.93744 1.94168 Alpha virt. eigenvalues -- 1.94577 1.94960 1.95447 1.95646 1.96409 Alpha virt. eigenvalues -- 1.97488 1.97788 1.97914 1.98346 1.98552 Alpha virt. eigenvalues -- 1.98839 1.99427 1.99561 1.99949 2.00545 Alpha virt. eigenvalues -- 2.01260 2.01687 2.02058 2.02470 2.03572 Alpha virt. eigenvalues -- 2.03895 2.04397 2.04620 2.05225 2.05596 Alpha virt. eigenvalues -- 2.06463 2.07440 2.07876 2.08205 2.08426 Alpha virt. eigenvalues -- 2.09017 2.09524 2.09853 2.10218 2.10521 Alpha virt. eigenvalues -- 2.11504 2.11640 2.12070 2.12463 2.12783 Alpha virt. eigenvalues -- 2.13586 2.13820 2.15065 2.15369 2.15743 Alpha virt. eigenvalues -- 2.16624 2.17069 2.17689 2.17986 2.19355 Alpha virt. eigenvalues -- 2.19457 2.19522 2.20887 2.21402 2.22332 Alpha virt. eigenvalues -- 2.22846 2.23376 2.23851 2.24582 2.25022 Alpha virt. eigenvalues -- 2.25538 2.26057 2.26863 2.27521 2.28031 Alpha virt. eigenvalues -- 2.28559 2.28842 2.29421 2.29809 2.31409 Alpha virt. eigenvalues -- 2.31726 2.32126 2.32733 2.33656 2.34254 Alpha virt. eigenvalues -- 2.35387 2.35740 2.36401 2.37157 2.37894 Alpha virt. eigenvalues -- 2.38466 2.38867 2.39349 2.40580 2.41052 Alpha virt. eigenvalues -- 2.42402 2.43078 2.43516 2.44366 2.44811 Alpha virt. eigenvalues -- 2.45114 2.45539 2.46472 2.46985 2.48333 Alpha virt. eigenvalues -- 2.48797 2.49691 2.50273 2.50681 2.51902 Alpha virt. eigenvalues -- 2.52397 2.53003 2.53281 2.53997 2.54497 Alpha virt. eigenvalues -- 2.55340 2.55983 2.56536 2.56602 2.57030 Alpha virt. eigenvalues -- 2.58258 2.59017 2.59762 2.59998 2.60843 Alpha virt. eigenvalues -- 2.61473 2.63314 2.63554 2.65005 2.65124 Alpha virt. eigenvalues -- 2.65353 2.66227 2.66827 2.67427 2.67734 Alpha virt. eigenvalues -- 2.68331 2.68922 2.69469 2.70809 2.71712 Alpha virt. eigenvalues -- 2.72342 2.73870 2.74743 2.75649 2.76214 Alpha virt. eigenvalues -- 2.77024 2.78079 2.78509 2.79179 2.79945 Alpha virt. eigenvalues -- 2.80984 2.82007 2.83655 2.84130 2.84797 Alpha virt. eigenvalues -- 2.85425 2.86604 2.88272 2.88499 2.89430 Alpha virt. eigenvalues -- 2.89977 2.90388 2.90753 2.92687 2.93471 Alpha virt. eigenvalues -- 2.93607 2.94813 2.96091 2.97184 2.97697 Alpha virt. eigenvalues -- 2.97975 2.98770 2.99646 3.00128 3.01673 Alpha virt. eigenvalues -- 3.02723 3.04488 3.04848 3.05372 3.06259 Alpha virt. eigenvalues -- 3.07231 3.07980 3.10359 3.11701 3.14324 Alpha virt. eigenvalues -- 3.15973 3.17863 3.18784 3.25417 3.75030 Alpha virt. eigenvalues -- 3.79276 3.80973 3.82942 3.89623 3.93165 Alpha virt. eigenvalues -- 3.93269 3.94383 3.96462 3.97217 3.99578 Alpha virt. eigenvalues -- 4.00672 4.02686 4.05482 4.06378 4.10142 Alpha virt. eigenvalues -- 4.11002 4.14826 4.15618 4.19288 4.20741 Alpha virt. eigenvalues -- 4.24086 4.25573 4.28437 4.29095 4.29541 Alpha virt. eigenvalues -- 4.32058 4.33000 4.33966 4.36366 4.37255 Alpha virt. eigenvalues -- 4.37265 4.39017 4.40661 4.44339 4.45384 Alpha virt. eigenvalues -- 4.47630 4.49267 4.50927 4.52794 4.54969 Alpha virt. eigenvalues -- 4.56832 4.61922 4.63385 4.68220 4.68826 Alpha virt. eigenvalues -- 4.71231 4.72995 4.79700 4.85949 4.86885 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.265833 2 C 0.291237 3 C 0.099930 4 C 0.109134 5 C -0.220588 6 H 0.131707 7 H 0.169191 8 H 0.184277 9 H 0.162559 10 O -0.529157 11 O -0.517746 12 O -0.644239 13 H 0.439072 14 O -0.611023 15 H 0.385713 16 C 0.571512 17 O -0.442781 18 O -0.437318 19 C -0.210375 20 H 0.173828 21 H 0.157135 22 H 0.171383 23 C -0.011647 24 C 0.379940 25 C 0.031725 26 C 0.124073 27 C 0.131931 28 H 0.195885 29 H 0.152316 30 H 0.147109 31 H 0.160526 32 H 0.177484 33 O -0.535563 34 O -0.544417 35 O -0.668445 36 H 0.440233 37 O -0.649583 38 H 0.429431 39 C 0.619442 40 O -0.584929 41 O -0.482561 42 C 0.011670 43 C 0.343051 44 C 0.059832 45 C 0.099851 46 C 0.105992 47 H 0.208854 48 H 0.158819 49 H 0.170759 50 H 0.171244 51 H 0.158707 52 O -0.519599 53 O -0.516819 54 O -0.653780 55 H 0.435705 56 O -0.656161 57 H 0.424238 58 C 0.656187 59 O -0.440757 60 O -0.497437 61 C -0.228770 62 H 0.178359 63 H 0.185615 64 H 0.185077 65 C 0.017074 66 C 0.344536 67 C 0.100700 68 C 0.093393 69 C 0.080282 70 H 0.190152 71 H 0.132857 72 H 0.160270 73 H 0.155553 74 H 0.134943 75 O -0.489819 76 O -0.611468 77 H 0.424398 78 O -0.665798 79 H 0.413130 80 O -0.664864 81 H 0.433333 82 C 0.634343 83 O -0.419698 84 O -0.504985 85 H 0.482359 86 C -0.229281 87 H 0.179828 88 H 0.173289 89 H 0.182603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265833 2 C 0.453797 3 C 0.231637 4 C 0.278325 5 C -0.036311 10 O -0.529157 11 O -0.517746 12 O -0.205167 14 O -0.225310 16 C 0.571512 17 O -0.442781 18 O -0.437318 19 C 0.291971 23 C 0.184238 24 C 0.557424 25 C 0.184041 26 C 0.271182 27 C 0.292458 33 O -0.535563 34 O -0.544417 35 O -0.228212 37 O -0.220151 39 C 0.619442 40 O -0.102570 41 O -0.482561 42 C 0.220524 43 C 0.501758 44 C 0.218651 45 C 0.270610 46 C 0.277236 52 O -0.519599 53 O -0.516819 54 O -0.218074 56 O -0.231923 58 C 0.656187 59 O -0.440757 60 O -0.497437 61 C 0.320281 65 C 0.207225 66 C 0.479479 67 C 0.233556 68 C 0.253662 69 C 0.235834 75 O -0.489819 76 O -0.187071 78 O -0.252668 80 O -0.231531 82 C 0.634343 83 O -0.419698 84 O -0.504985 86 C 0.306439 APT charges: 1 1 C 0.257858 2 C 0.931940 3 C 0.386913 4 C 0.486796 5 C -0.171602 6 H -0.065767 7 H -0.039120 8 H 0.066474 9 H -0.046865 10 O -0.828330 11 O -0.904698 12 O -0.640506 13 H 0.392055 14 O -0.596069 15 H 0.247153 16 C 1.263561 17 O -0.833751 18 O -0.735191 19 C 0.484426 20 H -0.022003 21 H -0.017683 22 H -0.014433 23 C 0.308920 24 C 0.964143 25 C 0.365913 26 C 0.385995 27 C 0.487249 28 H -0.005809 29 H -0.053796 30 H -0.073046 31 H -0.033050 32 H -0.037737 33 O -0.782667 34 O -0.898272 35 O -0.705740 36 H 0.414705 37 O -0.598005 38 H 0.298283 39 C 1.150634 40 O -0.777881 41 O -0.819623 42 C 0.330366 43 C 0.944794 44 C 0.373082 45 C 0.401893 46 C 0.408583 47 H 0.015936 48 H -0.056344 49 H -0.027688 50 H -0.009494 51 H -0.045686 52 O -0.852318 53 O -0.909684 54 O -0.637401 55 H 0.342724 56 O -0.692163 57 H 0.326230 58 C 1.123040 59 O -0.851030 60 O -0.782248 61 C 0.475387 62 H 0.005998 63 H -0.005111 64 H -0.009279 65 C 0.380413 66 C 0.892905 67 C 0.352421 68 C 0.381069 69 C 0.471332 70 H -0.024931 71 H -0.074943 72 H -0.024479 73 H -0.056579 74 H -0.053235 75 O -0.752437 76 O -0.668010 77 H 0.334190 78 O -0.622070 79 H 0.288226 80 O -0.675735 81 H 0.361458 82 C 1.027945 83 O -0.799141 84 O -0.746633 85 H 0.492477 86 C 0.484060 87 H -0.011793 88 H -0.023193 89 H 0.005719 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.257858 2 C 0.885075 3 C 0.321146 4 C 0.447676 5 C -0.105128 10 O -0.828330 11 O -0.904698 12 O -0.248451 14 O -0.348916 16 C 1.263561 17 O -0.833751 18 O -0.735191 19 C 0.430307 23 C 0.303111 24 C 0.926406 25 C 0.312117 26 C 0.312949 27 C 0.454200 33 O -0.782667 34 O -0.898272 35 O -0.291035 37 O -0.299722 39 C 1.150634 40 O -0.285404 41 O -0.819623 42 C 0.346302 43 C 0.899109 44 C 0.316738 45 C 0.374206 46 C 0.399089 52 O -0.852318 53 O -0.909684 54 O -0.294677 56 O -0.365932 58 C 1.123040 59 O -0.851030 60 O -0.782248 61 C 0.466995 65 C 0.355482 66 C 0.839670 67 C 0.277478 68 C 0.356590 69 C 0.414753 75 O -0.752437 76 O -0.333820 78 O -0.333845 80 O -0.314276 82 C 1.027945 83 O -0.799141 84 O -0.746633 86 C 0.454794 Electronic spatial extent (au): = 47713.9548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4064 Y= -4.0202 Z= -0.9363 Tot= 6.0378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -295.1546 YY= -291.2283 ZZ= -312.7392 XY= -14.0322 XZ= 14.9521 YZ= -20.2675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5528 YY= 8.4791 ZZ= -13.0319 XY= -14.0322 XZ= 14.9521 YZ= -20.2675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 264.9301 YYY= 40.2680 ZZZ= 75.8617 XYY= 14.4339 XXY= -295.1417 XXZ= 194.4999 XZZ= -235.4129 YZZ= -23.1667 YYZ= -52.9488 XYZ= -14.6747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48266.7847 YYYY= -5121.3323 ZZZZ= -4644.0976 XXXY= 486.3240 XXXZ= 1274.1541 YYYX= -74.0324 YYYZ= -220.5436 ZZZX= -664.4334 ZZZY= -221.7594 XXYY= -9180.1708 XXZZ= -9618.4441 YYZZ= -1537.1154 XXYZ= -625.3414 YYXZ= -72.0743 ZZXY= 92.5463 N-N= 7.774491193758D+03 E-N=-2.224033457472D+04 KE= 2.832475122347D+03 Exact polarizability: 404.409 -6.189 330.052 1.779 -0.579 312.068 Approx polarizability: 475.977 -9.394 507.184 14.018 -0.052 491.048 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 16:10:54 2014, MaxMem= 1048576000 cpu: 9.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 27 16:10:55 2014, MaxMem= 1048576000 cpu: 6.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 27 16:10:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 27 16:25:01 2014, MaxMem= 1048576000 cpu: 6752.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73361346D+00-1.58168024D+00-3.68375513D-01 Polarizability= 4.04409126D+02-6.18860954D+00 3.30051768D+02 1.77862987D+00-5.79070992D-01 3.12068366D+02 Full mass-weighted force constant matrix: Low frequencies --- -5.8093 -0.0018 0.0009 0.0014 0.5209 3.7785 Low frequencies --- 6.7290 13.3242 16.6611 Diagonal vibrational polarizability: 471.5540433 220.0625031 264.2456536 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 6.4247 13.3011 16.6069 Red. masses -- 7.0986 7.3499 7.4967 Frc consts -- 0.0002 0.0008 0.0012 IR Inten -- 0.2011 0.1353 0.2493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.04 0.02 -0.08 0.06 -0.04 0.04 0.00 2 6 -0.03 -0.05 0.00 -0.04 0.02 0.04 -0.02 0.07 0.02 3 6 -0.05 -0.07 0.06 -0.03 0.03 0.02 -0.06 0.12 -0.03 4 6 -0.03 -0.02 0.12 0.02 -0.01 -0.01 -0.11 0.09 -0.08 5 6 0.00 0.04 0.10 0.04 -0.07 0.02 -0.09 0.05 -0.06 6 1 -0.05 -0.08 0.06 -0.04 0.02 0.05 -0.04 0.17 -0.03 7 1 -0.04 -0.03 0.13 0.04 0.00 -0.06 -0.13 0.05 -0.10 8 1 0.01 0.07 0.14 0.08 -0.11 0.01 -0.12 0.04 -0.09 9 1 -0.03 -0.08 -0.04 -0.07 0.05 0.06 0.00 0.09 0.05 10 8 -0.01 0.01 -0.01 -0.02 -0.03 0.08 -0.01 0.05 0.04 11 8 -0.02 -0.03 0.00 -0.01 0.03 -0.01 -0.04 0.01 0.00 12 8 -0.07 -0.13 0.07 -0.05 0.09 -0.01 -0.06 0.15 -0.04 13 1 -0.06 -0.11 0.05 -0.04 0.07 -0.03 -0.07 0.08 -0.03 14 8 -0.05 -0.04 0.18 0.04 -0.02 -0.03 -0.14 0.14 -0.13 15 1 -0.05 -0.04 0.18 0.02 -0.03 0.01 -0.12 0.18 -0.11 16 6 0.04 0.11 0.03 0.05 -0.14 0.10 -0.03 0.00 0.02 17 8 0.06 0.12 -0.02 0.01 -0.15 0.16 0.01 0.01 0.07 18 8 0.05 0.15 0.05 0.09 -0.17 0.07 -0.06 -0.04 -0.01 19 6 0.04 0.07 -0.04 -0.03 -0.11 0.20 0.04 0.07 0.10 20 1 0.06 0.09 -0.06 -0.03 -0.14 0.24 0.06 0.08 0.12 21 1 0.02 0.05 -0.01 -0.04 -0.09 0.19 0.03 0.11 0.07 22 1 0.03 0.05 -0.08 -0.05 -0.08 0.19 0.06 0.06 0.12 23 6 -0.03 -0.03 -0.04 -0.02 0.04 -0.05 -0.02 -0.06 0.01 24 6 -0.01 -0.01 -0.05 0.00 0.07 -0.06 0.00 -0.05 0.00 25 6 0.00 -0.01 -0.05 0.01 0.07 -0.07 0.00 -0.04 0.00 26 6 -0.01 -0.01 -0.03 0.00 0.07 -0.05 0.00 -0.04 0.01 27 6 -0.03 -0.03 -0.03 -0.02 0.04 -0.04 -0.01 -0.03 0.01 28 1 -0.03 -0.03 -0.05 -0.03 0.04 -0.06 -0.01 -0.08 -0.01 29 1 0.01 0.00 -0.06 0.03 0.09 -0.08 0.02 -0.04 0.00 30 1 0.00 -0.01 -0.04 0.01 0.07 -0.06 0.00 -0.04 0.02 31 1 -0.04 -0.04 -0.03 -0.03 0.03 -0.05 0.02 -0.02 0.02 32 1 -0.01 -0.01 -0.05 0.00 0.08 -0.05 0.01 -0.04 0.01 33 8 -0.01 -0.02 -0.04 -0.01 0.05 -0.05 -0.02 -0.05 0.01 34 8 0.00 -0.02 -0.05 0.00 0.06 -0.07 0.00 -0.05 -0.01 35 8 -0.01 -0.02 -0.07 0.00 0.05 -0.10 0.00 -0.05 -0.01 36 1 -0.01 -0.01 -0.07 0.01 0.05 -0.11 0.00 -0.05 -0.03 37 8 0.00 0.00 -0.02 0.01 0.08 -0.03 0.01 -0.05 0.01 38 1 0.00 0.00 0.00 0.04 0.05 -0.02 -0.02 -0.02 0.01 39 6 -0.04 -0.03 -0.03 -0.03 0.03 -0.04 -0.05 -0.08 0.03 40 8 -0.04 -0.03 -0.04 -0.03 0.03 -0.03 -0.07 -0.09 0.05 41 8 -0.07 -0.04 -0.02 -0.04 0.02 -0.03 -0.05 -0.08 0.03 42 6 -0.01 -0.02 -0.06 -0.01 0.02 -0.06 0.00 -0.06 -0.02 43 6 -0.02 -0.03 -0.01 0.00 0.01 -0.05 -0.01 -0.04 -0.04 44 6 0.00 -0.02 -0.01 0.02 0.01 -0.07 -0.02 -0.06 -0.06 45 6 0.00 -0.02 -0.04 0.02 0.03 -0.10 -0.01 -0.07 -0.05 46 6 -0.01 -0.01 -0.05 0.00 0.03 -0.07 -0.01 -0.07 -0.02 47 1 0.00 0.00 -0.06 0.00 0.01 -0.05 -0.01 -0.07 -0.02 48 1 0.00 -0.02 0.00 0.03 0.01 -0.09 -0.02 -0.06 -0.08 49 1 0.01 -0.01 -0.05 0.04 0.01 -0.11 -0.03 -0.08 -0.05 50 1 -0.01 0.00 -0.05 0.00 0.03 -0.07 -0.01 -0.08 -0.01 51 1 -0.05 -0.04 0.00 -0.02 0.02 -0.05 -0.03 -0.02 -0.05 52 8 -0.02 -0.04 -0.05 -0.02 0.02 -0.05 0.00 -0.05 -0.03 53 8 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.02 54 8 0.03 -0.01 -0.01 0.04 -0.02 -0.06 -0.02 -0.09 -0.05 55 1 0.03 -0.01 0.01 0.05 -0.04 -0.04 -0.02 -0.07 -0.06 56 8 -0.02 -0.02 -0.05 0.01 0.05 -0.12 0.00 -0.05 -0.05 57 1 -0.03 -0.02 -0.05 0.01 0.07 -0.10 0.00 -0.05 -0.04 58 6 -0.01 -0.02 -0.09 -0.03 0.03 -0.05 0.00 -0.06 0.00 59 8 -0.01 -0.04 -0.10 -0.04 0.03 -0.03 0.03 -0.05 -0.01 60 8 -0.01 -0.01 -0.10 -0.03 0.03 -0.05 -0.01 -0.07 0.03 61 6 0.00 -0.05 -0.13 -0.06 0.04 -0.02 0.04 -0.05 0.01 62 1 0.00 -0.06 -0.14 -0.07 0.04 -0.02 0.06 -0.05 -0.01 63 1 0.00 -0.03 -0.14 -0.06 0.03 -0.02 0.02 -0.06 0.01 64 1 0.00 -0.06 -0.13 -0.07 0.06 -0.03 0.05 -0.06 0.03 65 6 0.01 0.03 0.09 0.01 -0.03 0.05 0.01 0.08 0.01 66 6 0.05 0.04 0.01 -0.01 -0.03 0.08 0.13 0.06 0.06 67 6 0.01 -0.01 -0.03 -0.04 0.00 0.05 0.12 0.04 0.04 68 6 -0.03 -0.04 0.01 -0.05 0.01 0.04 0.05 0.06 0.02 69 6 -0.02 -0.02 0.05 -0.01 0.00 0.02 0.00 0.04 -0.01 70 1 -0.02 0.02 0.14 0.01 -0.03 0.07 -0.03 0.13 0.00 71 1 0.02 -0.01 -0.07 -0.04 0.01 0.03 0.13 -0.01 0.03 72 1 -0.05 -0.05 0.04 -0.06 0.01 0.06 0.03 0.11 0.04 73 1 -0.06 -0.04 0.08 -0.02 0.01 0.01 -0.04 0.06 -0.03 74 1 0.08 0.06 0.00 0.02 -0.03 0.06 0.13 0.01 0.04 75 8 0.03 0.04 0.08 0.00 -0.04 0.09 0.07 0.11 0.05 76 8 0.07 0.06 0.00 -0.01 -0.04 0.11 0.19 0.09 0.10 77 1 0.05 0.03 0.00 -0.04 -0.04 0.12 0.19 0.11 0.11 78 8 -0.01 -0.03 -0.05 -0.08 0.00 0.08 0.15 0.08 0.08 79 1 -0.03 -0.06 -0.06 -0.10 0.02 0.07 0.13 0.08 0.07 80 8 -0.06 -0.08 -0.02 -0.07 0.03 0.02 0.03 0.04 0.00 81 1 -0.05 -0.07 -0.05 -0.06 0.03 0.00 0.04 0.00 -0.01 82 6 0.05 0.07 0.10 0.06 -0.04 0.03 -0.01 0.03 -0.02 83 8 0.10 0.11 0.10 0.09 -0.06 0.06 0.05 0.03 0.01 84 8 0.03 0.06 0.11 0.07 -0.04 0.00 -0.06 0.00 -0.05 85 1 -0.02 -0.02 -0.06 -0.03 0.04 -0.04 -0.06 -0.08 0.04 86 6 0.15 0.15 0.12 0.14 -0.07 0.05 0.04 -0.01 -0.01 87 1 0.13 0.16 0.17 0.15 -0.07 0.05 -0.02 0.02 -0.03 88 1 0.16 0.14 0.07 0.15 -0.06 0.01 0.05 -0.08 -0.03 89 1 0.19 0.18 0.12 0.16 -0.08 0.07 0.10 0.01 0.02 4 5 6 A A A Frequencies -- 18.4335 22.9344 27.5399 Red. masses -- 5.9649 6.0987 6.7068 Frc consts -- 0.0012 0.0019 0.0030 IR Inten -- 0.3422 0.7521 0.3493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.06 0.00 -0.02 -0.04 0.01 0.00 2 6 0.00 0.01 0.01 0.01 -0.01 -0.05 0.01 0.00 0.03 3 6 0.01 0.03 -0.01 -0.01 -0.01 -0.04 -0.01 0.03 0.00 4 6 0.00 0.01 -0.03 -0.03 0.00 -0.04 -0.06 0.02 -0.02 5 6 -0.02 -0.01 -0.03 0.03 0.01 -0.02 -0.07 0.01 -0.02 6 1 0.01 0.03 -0.02 -0.01 0.01 -0.05 0.00 0.06 -0.01 7 1 0.00 0.01 -0.03 -0.04 -0.03 -0.06 -0.08 0.00 -0.01 8 1 -0.03 -0.01 -0.05 0.06 0.01 0.00 -0.11 0.02 -0.05 9 1 0.01 0.02 0.02 0.01 -0.02 -0.05 0.03 0.01 0.04 10 8 -0.01 0.00 0.01 0.03 0.00 -0.04 0.01 0.00 0.03 11 8 0.00 0.01 0.01 0.01 -0.03 -0.07 -0.01 -0.03 0.03 12 8 0.01 0.04 -0.02 -0.01 -0.02 -0.04 -0.01 0.04 0.00 13 1 0.01 0.01 0.00 -0.02 -0.04 -0.03 -0.01 -0.01 0.02 14 8 0.00 0.02 -0.06 -0.07 0.04 -0.02 -0.08 0.05 -0.06 15 1 0.01 0.02 -0.07 -0.07 0.06 0.02 -0.06 0.08 -0.07 16 6 -0.04 -0.02 -0.01 0.15 -0.01 0.02 -0.07 0.00 -0.01 17 8 -0.06 -0.03 -0.01 0.28 0.03 0.10 -0.04 0.01 -0.01 18 8 -0.04 -0.03 -0.02 0.13 -0.05 0.00 -0.12 -0.01 -0.02 19 6 -0.05 -0.03 -0.01 0.29 0.12 0.16 0.02 0.04 -0.01 20 1 -0.07 -0.04 -0.02 0.37 0.16 0.23 0.03 0.05 -0.02 21 1 -0.04 -0.03 -0.02 0.21 0.20 0.14 0.03 0.06 -0.03 22 1 -0.05 -0.02 0.00 0.31 0.08 0.15 0.05 0.02 0.03 23 6 0.00 -0.03 0.03 0.01 -0.04 -0.03 0.01 -0.06 0.03 24 6 0.00 0.04 0.02 -0.02 -0.02 -0.02 0.04 -0.02 0.02 25 6 0.01 0.04 -0.02 -0.03 -0.02 -0.03 0.02 -0.03 0.02 26 6 0.01 0.03 -0.02 -0.02 -0.03 -0.05 0.02 -0.06 0.03 27 6 0.01 0.00 0.00 0.01 -0.03 -0.05 0.01 -0.05 0.04 28 1 0.01 -0.05 0.00 0.02 -0.05 -0.03 0.00 -0.07 0.00 29 1 0.01 0.07 -0.04 -0.04 -0.02 -0.04 0.02 -0.02 0.01 30 1 0.01 0.04 -0.05 -0.02 -0.04 -0.06 0.00 -0.07 0.04 31 1 0.03 -0.02 -0.03 0.02 -0.04 -0.06 0.03 -0.05 0.04 32 1 0.00 0.07 0.04 -0.03 -0.02 -0.02 0.06 -0.02 0.03 33 8 -0.01 0.00 0.05 0.00 -0.03 -0.02 0.03 -0.04 0.03 34 8 0.00 0.03 0.01 -0.02 -0.01 0.00 0.04 0.00 0.00 35 8 0.01 0.01 -0.05 -0.02 -0.02 -0.03 -0.01 -0.03 0.00 36 1 0.02 0.02 -0.06 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 37 8 0.00 0.06 0.00 -0.03 -0.04 -0.06 0.04 -0.07 0.04 38 1 0.00 0.06 0.02 0.01 -0.06 -0.08 0.00 -0.04 0.05 39 6 0.00 -0.07 0.06 0.02 -0.05 -0.02 -0.01 -0.09 0.06 40 8 -0.02 -0.07 0.11 0.02 -0.05 0.00 -0.01 -0.09 0.07 41 8 0.01 -0.09 0.05 0.02 -0.07 -0.03 -0.01 -0.11 0.06 42 6 -0.01 -0.02 0.04 0.00 0.01 0.03 0.04 0.04 -0.02 43 6 0.01 0.00 -0.03 -0.02 0.02 0.02 0.02 0.06 -0.01 44 6 0.01 -0.03 -0.05 -0.03 0.02 0.02 0.00 0.06 -0.01 45 6 0.01 -0.01 -0.04 -0.03 0.00 0.01 0.00 0.03 -0.01 46 6 0.00 -0.01 0.01 -0.01 0.00 0.01 0.02 0.02 -0.01 47 1 -0.02 -0.06 0.03 0.00 0.00 0.03 0.04 0.07 -0.02 48 1 0.02 -0.02 -0.08 -0.04 0.02 0.02 -0.02 0.06 0.00 49 1 0.01 -0.04 -0.06 -0.03 0.00 0.01 0.00 0.02 -0.02 50 1 0.00 -0.03 0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 51 1 0.02 0.02 -0.04 -0.02 0.03 0.02 0.01 0.06 -0.01 52 8 0.01 0.01 0.01 -0.02 0.02 0.03 0.03 0.05 -0.01 53 8 0.01 -0.02 -0.02 -0.02 0.02 0.01 0.02 0.08 -0.02 54 8 0.00 -0.07 -0.04 -0.02 0.02 0.02 0.01 0.07 -0.01 55 1 0.00 -0.08 -0.04 -0.02 0.03 0.02 0.02 0.04 0.01 56 8 0.02 0.03 -0.06 -0.04 0.00 0.01 -0.02 0.03 -0.02 57 1 0.02 0.05 -0.04 -0.04 -0.01 0.01 0.00 0.02 -0.02 58 6 -0.02 0.00 0.10 0.00 0.01 0.04 0.09 0.02 -0.04 59 8 -0.04 0.04 0.14 -0.03 0.03 0.07 0.16 0.01 -0.10 60 8 -0.02 -0.02 0.12 0.02 -0.01 0.03 0.07 0.02 -0.02 61 6 -0.06 0.06 0.21 -0.03 0.03 0.09 0.23 -0.02 -0.14 62 1 -0.08 0.10 0.24 -0.06 0.06 0.12 0.30 -0.03 -0.20 63 1 -0.06 0.01 0.25 0.00 0.01 0.11 0.20 0.03 -0.18 64 1 -0.06 0.10 0.20 -0.04 0.04 0.06 0.25 -0.08 -0.08 65 6 0.01 -0.02 0.01 -0.03 0.00 0.00 0.02 -0.04 0.01 66 6 -0.01 0.01 -0.09 -0.07 0.01 -0.01 -0.12 -0.02 0.00 67 6 -0.02 -0.03 -0.10 -0.05 0.01 0.00 -0.12 0.03 0.01 68 6 -0.01 -0.07 -0.05 -0.03 0.01 0.01 -0.05 0.03 0.01 69 6 0.00 -0.04 -0.01 -0.02 0.01 0.01 0.01 0.03 0.00 70 1 0.02 -0.05 0.05 -0.01 -0.02 0.00 0.05 -0.08 0.02 71 1 -0.02 -0.01 -0.10 -0.06 0.02 0.02 -0.13 0.07 0.02 72 1 0.00 -0.09 -0.05 -0.02 0.00 -0.01 -0.04 -0.01 -0.01 73 1 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.04 0.03 -0.01 74 1 -0.01 0.06 -0.07 -0.09 0.03 0.00 -0.11 0.02 0.01 75 8 0.00 -0.02 -0.04 -0.05 -0.01 -0.02 -0.05 -0.07 0.00 76 8 -0.03 0.01 -0.14 -0.10 0.00 -0.04 -0.19 -0.06 -0.01 77 1 -0.04 -0.03 -0.16 -0.08 -0.01 -0.05 -0.20 -0.07 -0.01 78 8 -0.03 -0.06 -0.14 -0.04 0.01 -0.01 -0.17 0.01 0.01 79 1 -0.02 -0.09 -0.14 -0.03 0.00 0.00 -0.14 0.04 0.02 80 8 0.00 -0.09 -0.05 -0.01 0.02 0.02 -0.04 0.08 0.02 81 1 -0.01 -0.05 -0.04 -0.02 0.03 0.03 -0.04 0.09 0.03 82 6 0.05 0.05 0.04 -0.03 0.02 0.01 0.07 -0.01 0.01 83 8 0.10 0.11 0.02 -0.06 0.02 0.00 0.04 -0.02 0.01 84 8 0.04 0.04 0.07 -0.01 0.04 0.04 0.13 0.03 0.01 85 1 -0.02 -0.05 0.11 0.02 -0.04 0.00 0.01 -0.06 0.06 86 6 0.15 0.18 0.05 -0.07 0.04 0.01 0.10 0.00 0.02 87 1 0.14 0.19 0.12 -0.05 0.03 0.01 0.17 -0.02 0.03 88 1 0.16 0.18 0.00 -0.07 0.07 0.03 0.11 0.08 0.00 89 1 0.19 0.23 0.03 -0.09 0.04 -0.01 0.06 -0.02 0.01 7 8 9 A A A Frequencies -- 33.3858 35.1450 39.4228 Red. masses -- 5.6886 5.9086 6.2075 Frc consts -- 0.0037 0.0043 0.0057 IR Inten -- 1.4368 3.4178 0.1432 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.04 0.03 0.01 0.04 0.01 -0.03 2 6 0.00 0.03 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.05 3 6 -0.02 0.04 -0.02 -0.02 0.04 -0.01 0.01 -0.01 -0.03 4 6 -0.01 0.03 -0.02 -0.03 0.04 -0.01 0.02 0.00 -0.02 5 6 0.03 0.02 0.00 0.01 0.04 0.01 0.05 0.00 -0.01 6 1 -0.02 0.05 -0.01 -0.01 0.06 0.00 0.01 -0.02 -0.05 7 1 -0.02 0.02 -0.05 -0.05 0.00 -0.04 0.02 -0.01 -0.03 8 1 0.06 0.01 0.01 0.03 0.03 0.01 0.08 0.00 0.01 9 1 0.00 0.04 -0.01 0.02 0.02 -0.01 0.00 0.00 -0.05 10 8 0.01 0.03 -0.01 0.03 0.03 0.00 -0.01 0.01 -0.06 11 8 0.00 0.02 -0.03 0.00 -0.01 -0.02 0.00 0.01 -0.03 12 8 -0.03 0.05 -0.03 -0.03 0.03 -0.01 0.03 -0.02 -0.02 13 1 -0.03 0.01 -0.02 -0.02 0.03 -0.02 0.03 0.00 -0.02 14 8 -0.04 0.05 -0.02 -0.08 0.07 -0.01 0.00 0.00 0.00 15 1 -0.03 0.07 0.01 -0.07 0.10 0.02 0.00 0.00 0.02 16 6 0.09 0.01 0.03 0.09 0.05 0.02 0.09 0.01 -0.01 17 8 -0.04 -0.03 0.00 -0.03 0.01 -0.03 0.07 0.00 -0.01 18 8 0.24 0.05 0.06 0.24 0.10 0.06 0.17 0.03 0.01 19 6 -0.19 -0.13 -0.02 -0.19 -0.12 -0.06 -0.02 -0.03 0.00 20 1 -0.24 -0.18 -0.02 -0.25 -0.16 -0.07 -0.03 -0.05 0.02 21 1 -0.18 -0.22 0.05 -0.18 -0.23 0.02 -0.04 -0.06 0.04 22 1 -0.27 -0.07 -0.10 -0.27 -0.06 -0.16 -0.06 -0.01 -0.06 23 6 0.00 -0.04 -0.02 0.01 -0.01 -0.01 -0.01 0.03 0.03 24 6 -0.01 0.04 -0.02 0.02 -0.08 0.00 -0.05 0.00 0.04 25 6 0.01 0.05 -0.07 0.00 -0.08 0.05 -0.06 0.00 0.05 26 6 0.01 0.05 -0.07 0.01 -0.08 0.05 -0.05 0.00 0.02 27 6 0.01 0.00 -0.05 0.01 -0.02 0.02 -0.02 0.02 0.01 28 1 0.02 -0.07 -0.05 0.00 0.00 0.01 0.00 0.04 0.06 29 1 0.01 0.08 -0.09 0.01 -0.12 0.06 -0.08 -0.01 0.06 30 1 0.02 0.05 -0.11 -0.01 -0.09 0.09 -0.05 0.00 0.02 31 1 0.03 -0.02 -0.08 0.01 0.01 0.06 -0.01 0.03 0.02 32 1 -0.03 0.07 0.00 0.03 -0.11 -0.02 -0.05 -0.01 0.04 33 8 -0.01 0.00 0.01 0.02 -0.04 -0.03 -0.04 0.01 0.04 34 8 -0.01 0.02 0.00 0.02 -0.06 -0.01 -0.05 0.01 0.05 35 8 0.03 0.01 -0.10 -0.01 -0.05 0.07 -0.05 0.02 0.08 36 1 0.02 0.03 -0.09 -0.01 -0.06 0.07 -0.04 0.00 0.08 37 8 0.00 0.09 -0.04 0.02 -0.13 0.01 -0.07 -0.01 0.00 38 1 0.00 0.07 -0.02 -0.01 -0.09 0.00 -0.04 -0.03 -0.02 39 6 -0.01 -0.09 0.03 0.00 0.02 -0.04 0.02 0.04 0.01 40 8 -0.04 -0.10 0.08 0.01 0.02 -0.07 0.02 0.04 0.03 41 8 -0.01 -0.12 0.02 -0.01 0.04 -0.03 0.05 0.06 -0.01 42 6 0.01 0.01 0.03 0.02 -0.03 -0.02 -0.04 0.01 0.05 43 6 0.00 0.00 0.04 0.00 -0.01 -0.03 -0.04 0.03 0.00 44 6 0.01 0.01 0.04 -0.02 -0.02 -0.02 -0.06 0.00 -0.01 45 6 0.01 0.01 0.01 -0.01 -0.03 0.01 -0.06 0.00 0.03 46 6 0.01 0.01 0.01 0.01 -0.04 -0.01 -0.05 0.00 0.05 47 1 0.02 0.02 0.04 0.01 -0.03 -0.03 -0.05 0.01 0.04 48 1 0.01 0.01 0.05 -0.02 -0.01 -0.03 -0.06 0.01 -0.04 49 1 0.03 0.00 -0.01 -0.04 -0.02 0.02 -0.08 0.00 0.04 50 1 0.02 0.00 0.00 0.01 -0.04 -0.01 -0.05 -0.01 0.05 51 1 0.01 0.00 0.04 -0.01 0.00 -0.02 -0.02 0.04 -0.02 52 8 -0.01 0.01 0.04 0.03 -0.02 -0.03 -0.03 0.03 0.03 53 8 0.00 -0.02 0.04 0.01 0.02 -0.03 -0.05 0.02 -0.02 54 8 0.04 0.02 0.04 -0.03 -0.02 -0.02 -0.09 -0.02 -0.01 55 1 0.04 0.05 0.05 -0.03 -0.04 -0.03 -0.09 -0.05 -0.03 56 8 -0.02 0.02 -0.01 0.01 -0.06 0.03 -0.03 0.00 0.04 57 1 -0.04 0.03 -0.01 0.02 -0.07 0.02 -0.02 0.00 0.04 58 6 0.03 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.06 59 8 0.09 -0.02 -0.04 -0.07 0.01 0.06 0.11 -0.01 -0.02 60 8 0.00 0.01 0.04 0.04 -0.03 -0.05 -0.05 -0.01 0.13 61 6 0.13 -0.04 -0.08 -0.12 0.03 0.10 0.19 -0.04 -0.03 62 1 0.19 -0.06 -0.13 -0.19 0.05 0.16 0.30 -0.04 -0.12 63 1 0.10 0.00 -0.11 -0.06 -0.02 0.14 0.12 0.01 -0.07 64 1 0.15 -0.08 -0.02 -0.14 0.06 0.02 0.23 -0.09 0.09 65 6 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.04 0.01 -0.02 66 6 0.00 0.00 -0.01 -0.08 0.01 0.01 0.05 -0.01 -0.01 67 6 0.01 -0.02 0.00 -0.03 0.04 0.05 -0.04 0.00 -0.08 68 6 0.01 -0.04 0.01 0.00 0.06 0.02 -0.04 -0.02 -0.05 69 6 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.05 0.00 -0.03 70 1 -0.01 0.00 0.02 0.03 -0.03 -0.01 -0.06 0.04 -0.03 71 1 0.01 -0.02 0.00 -0.04 0.02 0.10 -0.03 0.06 -0.14 72 1 0.01 -0.04 0.01 0.01 0.07 0.01 -0.05 -0.02 -0.05 73 1 0.00 -0.03 0.05 0.01 0.06 -0.05 -0.04 -0.01 -0.01 74 1 0.00 0.00 0.00 -0.12 0.04 0.04 0.12 -0.04 -0.07 75 8 0.00 0.00 -0.01 -0.03 -0.02 -0.02 0.00 0.03 0.03 76 8 0.01 0.01 -0.02 -0.14 -0.01 -0.03 0.11 0.01 0.08 77 1 0.03 0.00 -0.03 -0.09 -0.01 -0.04 0.01 0.01 0.11 78 8 0.02 -0.03 -0.02 0.01 0.06 0.06 -0.14 -0.03 -0.06 79 1 0.03 -0.04 -0.02 0.03 0.06 0.07 -0.15 0.02 -0.07 80 8 0.01 -0.05 0.01 0.01 0.11 0.04 -0.04 -0.04 -0.05 81 1 0.01 -0.04 0.01 0.01 0.07 0.05 -0.05 -0.01 -0.05 82 6 -0.05 0.01 0.04 0.04 0.02 -0.01 -0.01 -0.04 -0.06 83 8 -0.13 0.00 0.01 0.06 0.02 -0.01 0.13 -0.01 0.00 84 8 -0.02 0.03 0.07 0.05 0.02 -0.02 -0.09 -0.09 -0.12 85 1 -0.03 -0.06 0.08 0.01 0.00 -0.07 -0.02 0.03 0.05 86 6 -0.20 0.00 0.02 0.11 0.04 -0.01 0.21 -0.04 -0.03 87 1 -0.19 -0.01 -0.01 0.13 0.04 0.02 0.14 -0.01 0.00 88 1 -0.22 0.01 0.08 0.11 0.07 -0.03 0.23 -0.11 -0.13 89 1 -0.26 -0.01 -0.01 0.11 0.04 0.00 0.32 -0.01 0.03 10 11 12 A A A Frequencies -- 42.5415 51.2747 59.2540 Red. masses -- 6.2769 6.4030 7.7862 Frc consts -- 0.0067 0.0099 0.0161 IR Inten -- 2.1385 4.9229 0.5947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.01 -0.05 2 6 0.01 -0.01 0.01 0.00 0.01 0.01 0.05 0.03 -0.03 3 6 -0.02 0.01 0.00 0.01 0.01 0.01 0.08 0.01 -0.04 4 6 -0.06 0.01 -0.01 0.02 0.01 0.01 0.14 0.01 -0.03 5 6 -0.05 0.01 -0.01 0.02 0.01 0.01 0.11 0.01 -0.04 6 1 -0.01 0.04 -0.01 0.01 0.00 0.01 0.07 -0.02 -0.03 7 1 -0.08 -0.03 -0.02 0.03 0.02 0.01 0.17 0.06 -0.02 8 1 -0.07 0.01 -0.02 0.02 0.01 0.01 0.15 -0.01 -0.02 9 1 0.02 -0.01 0.02 0.00 0.01 0.01 0.08 0.02 -0.04 10 8 0.02 -0.01 0.02 0.01 0.01 0.01 0.00 0.03 -0.07 11 8 0.00 -0.04 0.01 0.01 0.01 0.00 0.02 0.03 0.04 12 8 -0.02 0.00 0.00 0.01 0.01 0.01 0.08 0.03 -0.05 13 1 -0.02 -0.02 0.01 0.02 0.04 0.00 0.08 0.01 -0.05 14 8 -0.10 0.05 -0.03 0.03 0.00 0.01 0.20 -0.05 -0.02 15 1 -0.08 0.08 -0.03 0.03 -0.01 0.01 0.18 -0.10 -0.05 16 6 0.00 0.01 0.01 0.00 0.01 0.00 0.06 0.01 -0.05 17 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.07 0.01 -0.03 18 8 0.02 0.02 0.01 -0.01 0.01 0.00 0.09 0.00 -0.05 19 6 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.04 0.02 -0.02 20 1 -0.04 -0.03 -0.03 0.00 0.01 -0.01 0.05 0.01 0.00 21 1 -0.03 -0.04 0.00 0.00 0.01 0.00 0.03 0.02 -0.02 22 1 -0.04 -0.02 -0.03 0.00 0.01 0.00 0.03 0.03 -0.03 23 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.02 -0.03 0.09 24 6 0.03 -0.02 0.00 0.01 -0.03 0.00 0.01 0.01 0.09 25 6 0.00 -0.04 0.01 0.00 -0.03 0.04 0.01 0.01 0.08 26 6 0.00 -0.07 0.03 0.00 -0.03 0.05 0.01 0.00 0.07 27 6 0.01 -0.05 0.02 0.00 0.02 0.03 0.03 0.02 0.07 28 1 -0.01 -0.04 -0.02 0.00 0.06 0.03 0.04 -0.07 0.06 29 1 0.00 -0.05 0.02 0.02 -0.06 0.05 0.00 0.01 0.08 30 1 -0.02 -0.09 0.05 -0.01 -0.04 0.09 0.01 0.00 0.07 31 1 0.01 -0.04 0.03 -0.01 0.05 0.06 0.07 0.02 0.07 32 1 0.05 -0.04 -0.01 0.03 -0.06 -0.01 0.04 0.02 0.11 33 8 0.05 -0.03 -0.01 0.00 0.00 -0.02 -0.02 -0.02 0.12 34 8 0.03 0.02 -0.01 0.02 -0.02 -0.03 0.02 0.01 0.04 35 8 -0.03 -0.03 0.01 -0.02 -0.01 0.05 0.00 0.00 0.08 36 1 -0.03 -0.01 0.01 0.01 -0.03 0.02 0.01 0.00 0.07 37 8 0.04 -0.11 0.02 0.02 -0.07 0.02 0.00 -0.01 0.06 38 1 0.01 -0.08 0.02 0.01 -0.05 0.01 -0.01 0.01 0.06 39 6 0.00 -0.05 0.01 0.02 0.09 -0.04 -0.05 -0.06 0.13 40 8 0.02 -0.03 -0.01 0.02 0.09 -0.07 -0.20 -0.17 0.21 41 8 -0.02 -0.07 0.02 0.03 0.12 -0.05 0.01 -0.01 0.09 42 6 0.03 0.06 -0.02 0.01 -0.05 -0.02 -0.05 -0.01 -0.07 43 6 0.02 0.05 0.02 -0.01 0.01 -0.09 -0.02 -0.03 -0.06 44 6 0.01 0.08 0.04 -0.02 -0.05 -0.14 -0.03 -0.02 -0.04 45 6 0.01 0.06 0.02 -0.01 -0.06 -0.11 -0.02 0.00 -0.01 46 6 0.02 0.05 -0.01 0.00 -0.06 -0.05 -0.04 0.01 0.00 47 1 0.04 0.07 -0.02 0.00 -0.08 -0.03 -0.08 0.00 -0.09 48 1 0.00 0.08 0.08 -0.02 -0.04 -0.20 0.00 -0.02 -0.05 49 1 0.02 0.07 0.03 -0.04 -0.08 -0.11 -0.04 0.01 0.00 50 1 0.02 0.07 -0.01 -0.01 -0.10 -0.03 -0.08 0.03 0.03 51 1 0.02 0.03 0.03 -0.04 0.06 -0.11 -0.05 -0.04 -0.05 52 8 0.02 0.05 -0.01 0.01 0.01 -0.05 0.00 -0.06 -0.09 53 8 0.01 0.07 0.00 0.01 0.02 -0.05 0.00 0.02 -0.05 54 8 0.03 0.13 0.04 -0.02 -0.13 -0.12 -0.05 -0.03 -0.05 55 1 0.03 0.12 0.05 -0.03 -0.12 -0.12 -0.05 -0.05 -0.06 56 8 -0.02 0.04 0.03 0.03 -0.03 -0.11 0.02 0.00 0.01 57 1 -0.01 0.03 0.02 0.05 -0.01 -0.09 0.03 0.00 0.01 58 6 0.02 0.06 -0.03 0.02 -0.04 0.05 -0.07 -0.01 -0.09 59 8 -0.08 0.10 0.05 0.09 0.00 0.03 -0.11 -0.04 -0.08 60 8 0.08 0.04 -0.10 -0.02 -0.07 0.12 -0.07 0.02 -0.12 61 6 -0.13 0.12 0.09 0.13 0.00 0.10 -0.17 -0.03 -0.11 62 1 -0.23 0.15 0.18 0.19 0.04 0.07 -0.20 -0.06 -0.10 63 1 -0.05 0.06 0.14 0.08 -0.03 0.11 -0.17 -0.02 -0.12 64 1 -0.17 0.15 -0.03 0.15 -0.01 0.18 -0.17 0.01 -0.13 65 6 0.02 0.01 0.02 0.01 0.01 0.05 0.00 0.02 0.01 66 6 0.13 -0.01 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 67 6 -0.02 0.00 -0.11 -0.04 0.01 -0.03 -0.03 0.03 -0.01 68 6 -0.02 -0.05 -0.06 -0.05 -0.01 -0.01 -0.04 0.03 -0.01 69 6 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.02 0.03 -0.02 70 1 -0.01 0.04 0.01 0.00 0.00 0.09 -0.01 0.02 0.02 71 1 0.01 0.08 -0.22 -0.03 0.05 -0.08 -0.02 0.04 -0.03 72 1 -0.03 -0.08 -0.04 -0.06 -0.02 0.00 -0.05 0.03 0.00 73 1 0.02 -0.04 0.05 -0.05 0.00 0.02 -0.04 0.03 -0.03 74 1 0.23 -0.06 -0.09 0.07 -0.01 -0.02 0.03 0.00 -0.01 75 8 0.06 0.03 0.05 0.01 0.01 0.04 -0.01 0.02 0.02 76 8 0.21 0.01 0.12 0.05 0.01 0.06 0.01 0.01 0.05 77 1 0.07 0.01 0.14 -0.01 0.01 0.08 -0.01 0.02 0.06 78 8 -0.17 -0.07 -0.11 -0.11 -0.01 -0.03 -0.06 0.03 0.01 79 1 -0.21 -0.03 -0.12 -0.13 0.01 -0.03 -0.08 0.04 0.00 80 8 -0.04 -0.10 -0.08 -0.07 -0.02 -0.03 -0.05 0.03 -0.03 81 1 -0.03 -0.04 -0.09 -0.06 0.00 -0.04 -0.04 0.01 -0.04 82 6 0.01 -0.02 0.00 0.02 0.06 0.07 0.02 0.03 0.01 83 8 -0.03 -0.07 0.01 -0.16 -0.02 0.03 -0.04 0.00 0.00 84 8 0.05 -0.01 -0.02 0.15 0.13 0.13 0.07 0.06 0.02 85 1 0.05 -0.02 -0.03 -0.02 0.04 -0.04 -0.15 -0.15 0.18 86 6 -0.06 -0.12 -0.01 -0.21 0.00 0.05 -0.04 0.00 0.00 87 1 -0.02 -0.13 -0.06 -0.09 -0.05 0.00 0.02 -0.03 -0.02 88 1 -0.06 -0.09 0.02 -0.23 0.13 0.15 -0.04 0.07 0.03 89 1 -0.10 -0.16 0.00 -0.35 -0.07 0.00 -0.10 -0.04 -0.01 13 14 15 A A A Frequencies -- 65.3456 70.8080 76.5780 Red. masses -- 7.4515 7.6782 6.9865 Frc consts -- 0.0187 0.0227 0.0241 IR Inten -- 1.8478 0.3299 5.4489 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.01 0.01 0.03 0.05 0.03 0.03 2 6 -0.03 0.07 0.00 0.03 0.01 0.04 0.03 0.06 0.02 3 6 -0.04 0.05 0.02 0.03 0.03 0.03 0.02 0.07 0.02 4 6 0.12 0.03 0.04 0.00 0.02 0.01 0.11 0.05 0.02 5 6 0.09 0.02 0.04 -0.01 0.01 0.01 0.08 0.03 0.02 6 1 -0.08 0.00 0.11 0.03 0.03 0.01 0.00 0.05 0.07 7 1 0.19 0.14 0.03 -0.01 0.01 0.02 0.15 0.12 0.01 8 1 0.11 0.01 0.04 -0.04 0.01 0.00 0.06 0.02 0.00 9 1 -0.06 0.07 0.00 0.03 0.02 0.05 0.04 0.07 0.04 10 8 0.00 0.05 0.03 0.04 0.01 0.05 0.06 0.05 0.05 11 8 -0.01 0.06 -0.06 0.03 0.00 0.02 0.03 0.01 -0.01 12 8 -0.11 0.11 -0.03 0.05 0.03 0.04 -0.01 0.12 -0.01 13 1 -0.11 0.06 -0.09 0.04 0.01 0.07 -0.01 0.08 -0.03 14 8 0.22 -0.08 0.10 -0.01 0.04 -0.01 0.18 -0.02 0.03 15 1 0.17 -0.18 0.07 0.00 0.05 -0.01 0.15 -0.08 0.00 16 6 -0.04 0.01 0.01 -0.02 0.00 0.02 0.00 0.03 0.01 17 8 -0.06 0.01 0.02 -0.05 -0.01 0.02 -0.03 0.02 0.00 18 8 -0.08 0.00 0.00 -0.03 0.00 0.02 -0.03 0.03 0.01 19 6 -0.01 0.03 0.02 -0.01 -0.01 0.01 0.00 0.02 -0.01 20 1 -0.02 0.03 0.01 -0.02 -0.01 -0.02 -0.02 0.01 -0.04 21 1 0.02 0.05 -0.02 0.02 -0.01 -0.01 0.03 0.01 -0.03 22 1 0.01 0.04 0.06 0.00 0.00 0.04 0.01 0.03 0.02 23 6 -0.02 -0.01 -0.10 0.04 -0.06 0.04 0.03 -0.03 0.02 24 6 -0.01 -0.07 -0.08 -0.02 0.00 0.03 0.04 -0.02 0.01 25 6 0.04 -0.04 -0.06 0.05 0.04 -0.05 0.02 -0.03 0.02 26 6 0.03 0.02 -0.06 0.04 0.09 -0.08 0.02 -0.08 0.05 27 6 0.01 0.04 -0.07 0.05 -0.02 -0.04 0.04 -0.02 0.03 28 1 0.00 -0.04 -0.13 0.08 -0.06 0.08 0.03 -0.03 0.01 29 1 0.05 -0.06 -0.05 0.03 0.07 -0.07 0.04 -0.02 0.02 30 1 0.06 0.04 -0.05 0.11 0.13 -0.17 -0.03 -0.11 0.09 31 1 0.02 0.04 -0.06 0.07 -0.07 -0.11 0.07 0.01 0.06 32 1 -0.06 -0.08 -0.10 -0.05 0.07 0.06 0.07 -0.02 0.01 33 8 -0.01 -0.02 -0.11 -0.04 -0.06 0.08 0.04 -0.03 0.01 34 8 -0.01 -0.13 -0.03 -0.01 -0.08 0.04 0.04 0.03 -0.03 35 8 0.07 -0.04 -0.04 0.12 -0.02 -0.06 -0.04 -0.03 -0.01 36 1 0.04 -0.04 0.01 0.08 0.01 -0.01 -0.02 -0.02 -0.07 37 8 0.00 0.02 -0.08 -0.05 0.21 -0.02 0.09 -0.15 0.02 38 1 -0.01 0.04 -0.08 0.01 0.14 -0.02 0.03 -0.10 0.02 39 6 -0.10 -0.03 -0.07 0.13 -0.05 0.01 0.05 -0.03 0.01 40 8 -0.20 -0.11 -0.01 0.31 0.09 -0.08 0.12 0.02 -0.03 41 8 -0.08 0.00 -0.08 0.07 -0.14 0.05 0.02 -0.07 0.03 42 6 0.05 -0.03 0.03 -0.02 -0.05 -0.01 0.01 0.01 -0.01 43 6 0.01 0.01 0.04 -0.02 -0.03 -0.02 -0.04 0.02 0.01 44 6 -0.03 0.01 0.07 -0.05 -0.05 -0.01 0.00 -0.01 -0.05 45 6 -0.02 -0.04 0.08 -0.03 -0.05 0.04 0.00 0.00 -0.11 46 6 0.03 -0.06 0.01 -0.02 -0.05 0.03 0.01 0.00 -0.05 47 1 0.06 -0.03 0.04 -0.04 -0.04 -0.03 0.06 0.02 0.02 48 1 -0.06 0.02 0.09 -0.04 -0.05 -0.03 -0.01 0.00 -0.06 49 1 -0.05 -0.01 0.12 -0.07 -0.03 0.07 0.03 -0.04 -0.15 50 1 0.07 -0.05 -0.02 -0.03 -0.04 0.03 -0.01 -0.04 -0.04 51 1 0.01 0.00 0.05 -0.05 -0.03 -0.01 -0.05 0.05 -0.01 52 8 0.03 -0.01 0.04 0.01 -0.07 -0.03 -0.07 0.05 0.03 53 8 0.01 0.06 0.01 -0.01 0.03 -0.03 -0.06 -0.05 0.06 54 8 -0.03 0.05 0.06 -0.09 -0.07 -0.01 0.06 -0.04 -0.03 55 1 -0.03 0.06 0.06 -0.09 -0.07 -0.04 0.06 0.04 -0.01 56 8 -0.02 -0.12 0.13 0.02 -0.09 0.09 -0.04 0.05 -0.16 57 1 -0.05 -0.17 0.08 -0.02 -0.11 0.05 0.00 0.08 -0.11 58 6 0.06 -0.04 0.04 -0.02 -0.05 -0.03 0.02 0.00 -0.03 59 8 0.04 -0.01 0.07 -0.07 -0.07 -0.02 -0.01 0.02 0.01 60 8 0.08 -0.05 0.03 0.00 -0.04 -0.07 0.07 -0.02 -0.07 61 6 0.05 0.00 0.11 -0.09 -0.08 -0.06 0.01 0.02 -0.01 62 1 0.03 0.03 0.14 -0.14 -0.09 -0.03 -0.06 0.05 0.06 63 1 0.08 -0.03 0.13 -0.04 -0.06 -0.06 0.12 0.00 0.02 64 1 0.04 0.00 0.07 -0.11 -0.07 -0.12 -0.02 -0.01 -0.11 65 6 0.01 0.02 -0.02 -0.02 0.04 -0.02 -0.08 0.01 0.02 66 6 0.01 0.01 -0.01 -0.01 0.02 0.00 -0.05 0.02 0.01 67 6 -0.04 0.05 -0.04 -0.08 0.07 -0.03 -0.04 -0.01 0.01 68 6 0.01 0.03 -0.01 -0.02 0.05 -0.02 -0.04 -0.03 0.03 69 6 0.02 0.04 0.00 -0.01 0.05 -0.02 -0.06 -0.02 0.05 70 1 0.02 0.02 -0.03 -0.01 0.04 -0.02 -0.08 0.04 -0.01 71 1 -0.05 0.12 -0.07 -0.08 0.15 -0.08 -0.04 -0.01 0.01 72 1 0.03 0.00 -0.04 -0.01 0.03 -0.04 -0.05 -0.03 0.04 73 1 0.04 0.04 0.00 -0.02 0.06 -0.03 -0.07 -0.02 0.05 74 1 0.04 0.00 -0.04 0.04 -0.02 -0.04 -0.06 0.03 0.02 75 8 0.00 0.02 -0.01 -0.02 0.03 0.00 -0.06 0.02 0.02 76 8 0.01 0.00 0.05 0.02 0.01 0.10 -0.04 0.03 -0.02 77 1 -0.05 0.01 0.07 -0.07 0.03 0.13 -0.04 0.01 -0.03 78 8 -0.14 0.00 -0.04 -0.20 0.02 -0.03 -0.03 -0.02 -0.02 79 1 -0.13 0.05 -0.03 -0.19 0.08 -0.02 -0.03 -0.05 -0.02 80 8 0.04 0.03 0.01 0.00 0.06 0.00 -0.05 -0.04 0.02 81 1 0.03 0.04 0.03 0.00 0.04 0.02 -0.05 -0.01 0.02 82 6 0.01 0.01 -0.03 -0.01 0.04 -0.02 -0.14 -0.02 0.01 83 8 0.02 0.00 -0.02 -0.02 0.04 -0.02 0.02 0.06 0.03 84 8 0.00 0.01 -0.04 -0.01 0.04 -0.02 -0.30 -0.11 -0.02 85 1 -0.20 -0.09 -0.02 0.31 0.08 -0.08 0.13 0.02 -0.04 86 6 0.03 0.00 -0.02 -0.02 0.05 -0.02 -0.04 0.02 0.02 87 1 0.04 -0.01 -0.03 0.00 0.04 -0.01 -0.30 0.13 0.06 88 1 0.03 0.01 -0.03 -0.02 0.07 -0.02 -0.03 -0.26 -0.06 89 1 0.02 -0.01 -0.02 -0.03 0.04 -0.02 0.19 0.16 0.06 16 17 18 A A A Frequencies -- 84.8037 91.1780 100.5472 Red. masses -- 6.7723 5.3846 3.4995 Frc consts -- 0.0287 0.0264 0.0208 IR Inten -- 1.6190 0.6133 0.1090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.03 0.05 -0.02 0.03 -0.02 0.02 0.02 0.00 0.01 3 6 -0.04 0.05 -0.01 0.04 -0.02 0.01 0.02 0.00 0.01 4 6 0.07 0.04 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 5 6 0.05 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 6 1 -0.07 0.01 0.04 0.05 0.00 -0.02 0.03 0.00 -0.01 7 1 0.12 0.12 0.00 -0.06 -0.06 0.01 -0.02 -0.02 0.01 8 1 0.07 0.02 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 9 1 -0.04 0.05 -0.01 0.03 -0.02 0.02 0.02 0.00 0.01 10 8 -0.02 0.05 0.00 0.02 -0.02 0.01 0.01 0.00 0.01 11 8 -0.04 0.02 -0.04 0.03 -0.01 0.03 0.02 0.00 0.02 12 8 -0.07 0.09 -0.04 0.06 -0.04 0.03 0.04 -0.01 0.02 13 1 -0.08 0.03 -0.05 0.07 0.00 0.04 0.04 0.00 0.02 14 8 0.16 -0.06 0.05 -0.07 0.04 -0.02 -0.02 0.02 -0.01 15 1 0.12 -0.14 0.02 -0.05 0.08 -0.01 -0.01 0.04 0.00 16 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.02 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 18 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 -0.02 0.03 0.03 0.01 -0.02 -0.01 0.01 0.00 0.00 20 1 -0.02 0.02 0.04 0.01 -0.01 -0.03 0.00 0.00 -0.01 21 1 -0.02 0.04 0.02 0.02 -0.02 -0.02 0.02 0.00 -0.01 22 1 -0.02 0.04 0.03 0.02 -0.02 0.00 0.02 0.00 0.01 23 6 -0.02 -0.04 0.01 0.02 0.01 0.01 0.01 -0.01 0.02 24 6 -0.04 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 25 6 -0.05 -0.02 0.01 0.04 0.01 -0.01 0.02 0.00 0.00 26 6 -0.04 -0.03 -0.02 0.04 0.04 -0.01 0.02 0.04 -0.01 27 6 -0.02 -0.02 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 28 1 -0.01 -0.05 0.01 0.03 0.01 0.03 0.03 -0.01 0.04 29 1 -0.07 -0.03 0.01 0.05 0.02 -0.02 0.01 0.00 0.00 30 1 -0.04 -0.03 -0.02 0.07 0.06 -0.04 0.05 0.06 -0.04 31 1 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.01 -0.02 32 1 -0.03 -0.02 0.02 0.00 0.01 0.01 -0.01 0.00 0.02 33 8 -0.04 -0.03 0.03 0.00 -0.01 0.01 -0.02 -0.03 0.03 34 8 -0.04 -0.01 0.01 0.02 -0.05 0.00 0.00 -0.04 -0.01 35 8 -0.04 -0.02 0.03 0.06 0.00 -0.02 0.05 0.00 0.01 36 1 -0.05 -0.01 0.05 0.05 0.00 -0.01 0.03 0.00 0.04 37 8 -0.05 -0.04 -0.03 0.00 0.09 0.02 -0.03 0.09 0.01 38 1 -0.05 -0.03 -0.04 0.03 0.06 0.02 -0.01 0.06 0.01 39 6 0.03 -0.06 0.01 0.01 0.03 -0.01 0.00 0.01 0.00 40 8 0.19 0.06 -0.05 -0.08 -0.04 0.02 -0.04 -0.03 0.01 41 8 -0.04 -0.17 0.06 0.05 0.10 -0.04 0.03 0.06 -0.01 42 6 -0.04 0.02 -0.02 0.02 -0.02 -0.01 0.00 0.02 -0.03 43 6 -0.02 0.02 -0.02 -0.02 0.02 0.01 -0.02 0.02 -0.03 44 6 -0.05 0.03 0.01 -0.02 -0.01 -0.02 -0.04 0.02 -0.03 45 6 -0.05 0.02 0.04 -0.01 -0.03 -0.01 -0.03 0.01 0.01 46 6 -0.04 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.00 -0.02 47 1 -0.06 0.03 -0.04 0.02 -0.01 -0.01 0.01 0.05 -0.02 48 1 -0.05 0.03 0.02 -0.03 0.00 -0.04 -0.04 0.03 -0.02 49 1 -0.06 0.04 0.06 -0.03 -0.02 0.00 -0.06 0.03 0.03 50 1 -0.05 0.04 0.01 0.00 -0.04 -0.01 -0.02 0.00 -0.01 51 1 -0.02 0.00 -0.02 -0.07 0.03 0.01 0.00 0.03 -0.04 52 8 -0.01 0.01 -0.04 0.00 -0.01 -0.01 -0.04 0.05 -0.01 53 8 -0.02 0.04 -0.04 0.00 0.07 0.04 -0.05 -0.02 -0.04 54 8 -0.08 0.06 0.00 -0.01 -0.04 -0.01 -0.05 0.04 -0.03 55 1 -0.07 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 0.03 -0.04 56 8 -0.04 -0.01 0.06 0.00 -0.04 0.01 0.00 -0.03 0.05 57 1 -0.04 -0.02 0.04 0.00 -0.05 0.00 0.02 -0.06 0.03 58 6 -0.02 0.02 0.00 0.03 -0.02 -0.02 0.05 0.00 -0.04 59 8 0.02 0.04 -0.02 0.00 -0.01 0.01 0.01 0.07 0.03 60 8 -0.03 0.00 0.03 0.05 -0.04 -0.04 0.14 -0.06 -0.10 61 6 0.03 0.04 0.02 0.01 -0.01 0.02 0.10 0.05 0.04 62 1 0.06 0.06 0.01 -0.06 0.03 0.09 -0.16 0.23 0.33 63 1 0.01 0.02 0.03 0.10 -0.03 0.05 0.53 -0.03 0.17 64 1 0.04 0.04 0.05 -0.02 -0.02 -0.08 -0.01 -0.06 -0.36 65 6 0.01 0.00 0.04 -0.01 0.07 0.08 -0.04 -0.04 -0.01 66 6 0.01 0.03 -0.01 -0.04 0.14 -0.03 0.00 -0.06 0.02 67 6 0.06 -0.05 0.00 -0.03 0.05 -0.04 0.02 -0.06 0.03 68 6 -0.06 -0.03 -0.02 -0.04 0.01 0.02 -0.06 -0.03 -0.01 69 6 -0.03 -0.01 -0.01 -0.02 0.04 0.07 -0.05 -0.04 -0.03 70 1 -0.02 0.00 0.08 -0.02 0.09 0.08 -0.05 -0.03 0.00 71 1 0.08 -0.18 0.03 -0.02 0.04 -0.04 0.03 -0.15 0.04 72 1 -0.09 0.01 0.03 -0.05 -0.02 0.04 -0.09 0.01 0.02 73 1 -0.04 -0.03 0.01 -0.04 0.02 0.10 -0.05 -0.04 -0.03 74 1 -0.03 0.10 0.04 -0.05 0.26 0.02 -0.01 -0.09 0.02 75 8 0.02 0.00 0.05 0.00 0.07 0.09 -0.03 -0.03 -0.01 76 8 -0.02 0.05 -0.14 -0.10 0.14 -0.18 0.03 -0.04 0.04 77 1 0.09 0.02 -0.17 -0.07 0.05 -0.24 0.07 -0.01 0.05 78 8 0.22 0.03 0.01 0.01 0.02 -0.11 0.10 0.00 0.08 79 1 0.18 -0.07 -0.01 0.00 -0.07 -0.11 0.06 -0.01 0.06 80 8 -0.10 -0.06 -0.07 -0.06 -0.03 -0.01 -0.10 -0.03 -0.05 81 1 -0.08 -0.06 -0.11 -0.05 -0.01 -0.02 -0.09 -0.02 -0.08 82 6 0.07 -0.01 0.02 0.00 0.00 0.04 -0.03 -0.01 0.00 83 8 0.00 -0.11 0.05 0.05 -0.07 0.11 -0.04 0.01 -0.02 84 8 0.18 0.04 -0.01 -0.04 -0.03 -0.06 -0.02 0.00 0.02 85 1 0.19 0.08 -0.05 -0.09 -0.06 0.03 -0.04 -0.04 0.01 86 6 0.05 -0.16 0.02 -0.02 -0.26 0.03 0.02 0.08 0.00 87 1 0.23 -0.23 -0.06 -0.15 -0.21 -0.09 0.08 0.06 0.06 88 1 0.05 0.01 0.06 -0.02 -0.44 0.02 0.03 0.15 -0.02 89 1 -0.08 -0.29 0.04 0.08 -0.28 0.12 0.00 0.09 -0.02 19 20 21 A A A Frequencies -- 101.4893 110.0867 115.9561 Red. masses -- 4.9758 2.3569 4.5717 Frc consts -- 0.0302 0.0168 0.0362 IR Inten -- 0.4248 0.3826 6.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.08 -0.03 0.00 -0.02 -0.02 -0.05 0.03 2 6 0.05 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 3 6 0.01 0.03 0.05 0.02 -0.01 -0.01 -0.01 0.02 0.02 4 6 0.00 0.01 0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 5 6 0.05 -0.01 0.06 -0.03 0.00 -0.02 -0.07 -0.03 -0.01 6 1 0.02 0.04 0.06 0.02 -0.01 -0.02 -0.01 0.04 0.04 7 1 -0.02 -0.04 -0.02 0.00 0.00 0.02 0.01 0.03 0.02 8 1 0.00 0.00 0.03 -0.03 0.00 -0.02 -0.13 -0.04 -0.05 9 1 0.01 0.03 0.06 0.02 -0.02 0.00 -0.01 0.02 0.07 10 8 0.15 -0.02 0.12 -0.03 0.00 -0.03 0.03 -0.04 0.08 11 8 0.09 -0.03 -0.09 -0.01 0.01 0.06 0.01 -0.01 0.00 12 8 0.01 0.04 0.04 0.03 -0.02 0.00 -0.02 0.07 0.01 13 1 0.01 0.05 0.04 0.03 -0.02 0.01 -0.02 0.05 0.00 14 8 -0.07 0.08 0.03 0.02 -0.02 -0.03 0.05 -0.04 -0.06 15 1 -0.07 0.12 0.13 0.03 -0.02 -0.08 0.06 -0.06 -0.16 16 6 -0.01 -0.01 0.04 0.01 0.00 -0.01 0.01 0.01 0.02 17 8 -0.07 -0.02 -0.02 0.04 0.01 0.00 0.36 0.12 -0.04 18 8 -0.08 0.01 0.05 0.03 0.00 -0.01 -0.16 0.03 0.02 19 6 0.05 -0.04 -0.07 -0.02 0.01 0.02 -0.13 -0.13 -0.05 20 1 0.00 -0.05 -0.16 0.00 0.01 0.04 -0.10 -0.14 0.05 21 1 0.14 -0.05 -0.12 -0.05 0.00 0.04 -0.32 -0.33 0.24 22 1 0.09 -0.04 0.02 -0.04 0.00 -0.03 -0.34 -0.12 -0.44 23 6 0.07 -0.01 -0.04 -0.01 -0.01 0.01 0.01 0.00 0.00 24 6 0.00 -0.01 -0.01 0.03 -0.03 -0.01 0.00 0.01 0.00 25 6 -0.01 -0.01 -0.01 0.05 -0.01 0.00 0.00 0.01 -0.02 26 6 0.02 -0.03 -0.06 0.04 0.02 0.02 0.00 0.01 -0.01 27 6 0.07 -0.01 -0.07 0.00 0.00 0.03 0.01 0.00 0.00 28 1 0.08 -0.02 -0.03 -0.01 -0.01 0.01 0.01 0.00 0.00 29 1 -0.04 -0.03 -0.01 0.07 -0.01 0.00 0.01 0.03 -0.02 30 1 -0.01 -0.05 -0.06 0.06 0.04 0.01 0.00 0.00 -0.01 31 1 0.07 -0.01 -0.07 -0.01 -0.01 0.02 0.00 -0.01 -0.01 32 1 0.00 -0.02 -0.02 0.04 -0.02 0.00 -0.01 0.02 0.00 33 8 0.03 -0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 34 8 0.00 0.01 0.00 0.03 -0.05 -0.04 0.00 0.00 0.01 35 8 0.01 0.01 0.02 0.06 -0.02 0.00 0.00 0.00 -0.03 36 1 0.00 0.01 0.05 0.05 -0.01 0.01 0.00 0.01 -0.03 37 8 0.01 -0.06 -0.09 0.02 0.05 0.04 0.01 0.01 0.00 38 1 0.07 -0.10 -0.12 0.00 0.06 0.06 0.03 -0.01 -0.01 39 6 0.07 -0.02 -0.04 -0.02 0.00 0.01 0.01 0.01 -0.01 40 8 -0.04 -0.10 0.06 0.01 0.02 -0.03 -0.01 0.00 0.00 41 8 0.16 0.04 -0.10 -0.05 -0.01 0.03 0.02 0.02 -0.01 42 6 -0.03 0.01 -0.03 0.02 0.00 -0.06 -0.01 0.00 0.01 43 6 -0.02 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.01 44 6 -0.02 0.02 0.00 0.00 0.03 0.01 -0.01 0.00 0.01 45 6 -0.02 0.03 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 46 6 -0.02 0.03 0.00 0.01 0.00 -0.05 -0.01 0.00 0.01 47 1 -0.04 0.00 -0.03 0.02 0.00 -0.06 -0.01 0.00 0.01 48 1 0.00 0.01 0.01 -0.01 0.02 0.05 -0.01 0.00 0.01 49 1 -0.03 0.05 0.05 -0.01 0.03 0.03 -0.01 -0.01 -0.01 50 1 -0.03 0.06 0.00 0.01 0.02 -0.05 -0.01 -0.01 0.01 51 1 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 -0.01 0.00 0.01 52 8 -0.03 0.00 -0.03 -0.01 -0.01 -0.05 0.00 0.00 0.01 53 8 -0.03 0.00 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 54 8 -0.05 0.04 -0.01 0.02 0.08 0.00 -0.01 0.00 0.01 55 1 -0.05 0.02 -0.02 0.02 0.11 0.01 -0.01 0.00 0.01 56 8 0.01 0.00 0.05 0.01 -0.05 0.04 -0.02 0.01 -0.01 57 1 0.00 -0.01 0.03 0.01 -0.09 0.01 -0.03 0.01 0.00 58 6 -0.06 0.02 0.00 0.01 0.00 -0.03 -0.01 -0.01 0.01 59 8 0.00 0.00 -0.05 0.06 0.02 -0.05 -0.01 -0.01 0.01 60 8 -0.12 0.04 0.07 -0.03 0.00 0.03 -0.01 0.00 0.00 61 6 -0.04 0.03 0.00 -0.01 0.07 0.09 0.00 -0.01 -0.01 62 1 0.20 -0.09 -0.25 0.29 -0.03 -0.19 -0.03 0.00 0.02 63 1 -0.42 0.07 -0.09 -0.49 0.07 0.01 0.05 -0.01 0.00 64 1 0.05 0.12 0.37 0.11 0.21 0.56 -0.01 -0.03 -0.06 65 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 66 6 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 67 6 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 68 6 -0.05 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 69 6 -0.04 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.00 70 1 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 71 1 0.01 -0.07 0.01 0.00 -0.04 0.01 0.00 -0.01 0.00 72 1 -0.06 0.01 0.02 -0.04 0.00 0.02 -0.01 0.00 0.00 73 1 -0.04 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.00 74 1 -0.01 -0.03 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 75 8 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 76 8 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 77 1 0.03 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.00 78 8 0.05 0.01 0.04 0.01 0.00 0.02 0.01 0.00 0.00 79 1 0.03 0.00 0.03 0.00 0.00 0.02 0.01 0.00 0.00 80 8 -0.08 -0.01 -0.04 -0.06 0.00 -0.02 -0.01 0.00 0.00 81 1 -0.06 -0.02 -0.06 -0.04 -0.01 -0.04 -0.01 0.00 0.00 82 6 -0.02 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 -0.01 83 8 -0.02 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 84 8 -0.01 0.01 0.00 -0.06 -0.02 0.01 0.01 0.01 -0.01 85 1 -0.06 -0.10 0.07 0.01 0.01 -0.03 -0.01 -0.01 0.00 86 6 0.01 0.03 0.00 -0.02 0.02 0.01 0.02 0.00 0.00 87 1 0.05 0.01 0.02 -0.16 0.07 0.04 0.11 -0.04 -0.02 88 1 0.02 0.07 -0.01 -0.02 -0.13 -0.04 0.02 0.10 0.02 89 1 0.00 0.02 0.00 0.10 0.10 0.02 -0.05 -0.05 -0.01 22 23 24 A A A Frequencies -- 116.7095 126.7132 130.8900 Red. masses -- 3.7466 1.6834 2.5174 Frc consts -- 0.0301 0.0159 0.0254 IR Inten -- 2.1774 1.4225 5.7293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.03 -0.01 2 6 0.01 0.01 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 3 6 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 5 6 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.05 0.04 -0.01 6 1 0.03 0.00 -0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.04 7 1 0.01 0.02 0.03 0.00 0.01 0.01 0.00 0.05 0.06 8 1 -0.02 0.02 -0.01 -0.01 0.01 0.00 -0.06 0.04 -0.01 9 1 0.02 0.01 0.01 -0.01 0.01 0.00 -0.03 0.01 -0.02 10 8 0.00 0.02 0.00 0.00 0.01 0.00 -0.02 0.02 -0.01 11 8 0.00 0.00 0.02 0.00 0.00 -0.01 -0.02 0.00 -0.04 12 8 0.07 0.00 0.02 0.02 0.00 0.01 0.03 -0.03 0.02 13 1 0.07 0.04 0.04 0.02 0.01 0.02 0.03 0.01 0.05 14 8 0.03 0.00 -0.01 0.01 0.00 0.01 0.04 -0.03 0.02 15 1 0.03 0.00 -0.03 0.01 -0.01 0.00 0.03 -0.06 -0.03 16 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 17 8 -0.04 0.00 0.02 0.00 0.01 0.01 -0.01 0.02 0.05 18 8 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 19 6 0.01 0.03 0.02 -0.02 0.00 0.02 -0.07 0.02 0.08 20 1 0.00 0.03 0.01 -0.01 0.00 0.03 -0.04 0.03 0.12 21 1 0.03 0.05 -0.01 -0.03 0.00 0.03 -0.13 0.02 0.11 22 1 0.03 0.03 0.07 -0.03 0.00 0.00 -0.10 0.01 0.02 23 6 0.00 -0.01 0.04 0.00 -0.01 0.01 0.00 -0.02 0.01 24 6 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 0.02 25 6 0.01 0.01 -0.04 -0.01 0.00 -0.01 -0.03 -0.01 0.00 26 6 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.03 -0.01 -0.02 27 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 28 1 0.01 0.00 0.07 0.00 0.00 0.02 0.01 -0.01 0.04 29 1 0.06 0.08 -0.06 -0.01 0.01 -0.01 -0.05 0.00 0.00 30 1 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.02 -0.01 -0.04 31 1 0.01 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.02 -0.03 32 1 -0.02 0.05 0.04 0.00 0.01 0.01 -0.02 0.00 0.02 33 8 -0.03 -0.03 0.05 -0.02 -0.01 0.01 -0.02 -0.02 0.03 34 8 0.00 -0.04 0.01 0.00 0.00 0.00 -0.02 0.01 0.02 35 8 -0.04 -0.05 -0.13 -0.02 -0.01 -0.02 -0.03 -0.01 0.00 36 1 -0.04 0.00 -0.19 -0.02 0.00 -0.03 -0.03 -0.01 0.00 37 8 0.02 0.00 0.04 -0.01 -0.01 -0.01 -0.05 0.00 -0.03 38 1 0.00 0.01 0.06 0.00 -0.02 -0.01 -0.04 -0.01 -0.05 39 6 0.03 0.03 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 40 8 0.00 0.01 0.00 0.01 0.00 0.02 0.00 -0.03 0.02 41 8 0.07 0.09 -0.03 0.05 0.01 -0.02 0.10 0.04 -0.05 42 6 0.00 -0.04 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.04 43 6 -0.03 -0.02 0.04 0.01 -0.03 -0.01 0.01 0.02 0.00 44 6 -0.03 0.02 0.07 0.00 0.01 0.03 -0.01 0.00 -0.02 45 6 -0.04 -0.04 -0.05 0.00 0.00 0.00 -0.02 -0.01 -0.01 46 6 -0.01 -0.06 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.02 47 1 0.01 -0.03 0.00 -0.03 -0.03 -0.05 0.01 0.04 0.04 48 1 -0.10 0.02 0.17 -0.02 0.01 0.09 -0.01 0.00 -0.05 49 1 0.02 -0.12 -0.12 0.02 -0.01 -0.01 -0.02 -0.02 -0.02 50 1 -0.02 -0.09 0.01 -0.02 0.01 -0.01 0.00 -0.03 0.02 51 1 -0.03 -0.05 0.06 0.00 -0.06 0.01 0.02 0.05 -0.02 52 8 -0.01 -0.04 0.01 0.01 -0.04 -0.05 0.01 0.03 0.04 53 8 -0.02 0.02 0.01 0.02 0.00 -0.02 0.00 0.01 0.00 54 8 0.06 0.14 0.07 0.03 0.09 0.02 -0.03 -0.04 -0.01 55 1 0.06 0.14 0.13 0.03 0.09 0.04 -0.03 -0.05 -0.02 56 8 -0.18 0.02 -0.14 -0.03 0.00 -0.01 -0.02 0.02 -0.02 57 1 -0.17 0.06 -0.10 -0.04 0.00 -0.01 0.00 0.04 0.00 58 6 0.01 -0.05 0.00 -0.03 -0.01 0.00 0.04 0.01 -0.01 59 8 0.00 -0.05 0.01 0.02 -0.01 -0.03 -0.03 0.01 0.05 60 8 0.00 -0.05 0.00 -0.08 -0.01 0.06 0.12 -0.01 -0.10 61 6 -0.03 -0.04 0.03 0.01 0.00 0.02 -0.01 -0.01 -0.02 62 1 0.03 -0.06 -0.02 -0.20 0.12 0.23 0.24 -0.16 -0.28 63 1 -0.13 -0.04 0.02 0.30 -0.10 0.13 -0.35 0.12 -0.16 64 1 0.00 0.01 0.13 -0.07 -0.02 -0.28 0.08 0.01 0.33 65 6 -0.02 0.00 -0.02 0.02 -0.01 0.00 0.02 -0.01 0.00 66 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 67 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 68 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 69 6 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 70 1 -0.02 0.01 -0.03 0.02 -0.02 0.01 0.02 -0.02 0.01 71 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 72 1 0.00 0.01 -0.02 0.00 0.01 0.00 0.02 0.00 -0.02 73 1 0.01 0.00 0.00 0.01 0.01 -0.02 0.02 -0.01 -0.01 74 1 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 75 8 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 76 8 0.02 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.02 0.00 77 1 0.02 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 78 8 0.02 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 79 1 0.02 0.01 0.00 -0.01 0.01 0.01 0.02 0.01 0.01 80 8 0.01 -0.01 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 81 1 0.01 -0.02 0.00 0.00 -0.01 -0.02 0.02 0.01 0.02 82 6 -0.01 0.00 -0.03 0.03 0.01 0.01 0.03 0.00 0.00 83 8 -0.03 -0.03 -0.02 0.03 0.02 0.00 0.01 0.00 0.00 84 8 0.04 0.02 -0.03 0.03 0.01 0.02 0.05 0.02 0.02 85 1 -0.03 -0.03 0.02 -0.01 -0.01 0.03 -0.02 -0.04 0.03 86 6 0.07 0.01 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 87 1 0.45 -0.14 -0.07 -0.46 0.15 0.07 -0.33 0.11 0.07 88 1 0.07 0.41 0.07 -0.03 -0.45 -0.13 -0.01 -0.33 -0.11 89 1 -0.22 -0.20 -0.05 0.30 0.22 0.04 0.24 0.17 0.03 25 26 27 A A A Frequencies -- 132.8427 135.9715 143.4481 Red. masses -- 3.2998 4.5830 5.0371 Frc consts -- 0.0343 0.0499 0.0611 IR Inten -- 3.4201 6.2584 2.4123 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.03 0.10 0.03 -0.01 0.00 0.02 -0.02 2 6 0.02 -0.02 0.02 0.00 0.03 -0.07 0.03 0.00 0.00 3 6 -0.02 0.02 0.01 0.03 -0.01 -0.03 0.06 -0.02 0.00 4 6 0.02 -0.02 -0.03 0.06 0.01 0.01 0.01 0.00 0.00 5 6 0.11 -0.06 0.03 0.25 0.01 0.06 0.02 0.01 0.00 6 1 -0.03 0.05 0.09 0.02 -0.05 -0.04 0.07 -0.02 -0.04 7 1 0.02 -0.06 -0.11 0.02 -0.11 -0.14 -0.01 -0.03 0.01 8 1 0.13 -0.08 0.03 0.37 0.00 0.13 0.03 0.02 0.00 9 1 0.02 -0.01 0.03 -0.01 0.02 -0.09 0.04 -0.01 -0.01 10 8 0.04 -0.04 0.03 -0.05 0.05 -0.10 -0.01 0.02 -0.03 11 8 0.01 -0.02 0.02 -0.01 0.06 -0.03 0.02 0.03 0.05 12 8 -0.10 0.08 -0.06 0.04 -0.05 -0.01 0.09 -0.05 0.03 13 1 -0.10 0.03 -0.11 0.04 -0.01 -0.01 0.09 -0.03 0.04 14 8 -0.05 0.04 -0.01 -0.15 0.13 0.14 -0.02 0.04 -0.01 15 1 -0.05 0.08 0.10 -0.17 0.22 0.47 0.00 0.07 -0.01 16 6 0.03 -0.03 -0.01 -0.01 -0.02 -0.03 0.00 0.00 -0.01 17 8 0.02 -0.03 -0.09 0.07 0.00 0.02 0.00 0.00 0.02 18 8 0.00 0.02 0.02 -0.17 -0.11 -0.09 -0.01 -0.03 -0.03 19 6 0.12 -0.05 -0.14 -0.13 -0.04 0.06 -0.03 0.01 0.04 20 1 0.06 -0.06 -0.22 -0.08 -0.04 0.15 -0.01 0.01 0.06 21 1 0.21 -0.06 -0.19 -0.24 -0.08 0.16 -0.06 0.01 0.05 22 1 0.15 -0.03 -0.05 -0.21 -0.04 -0.10 -0.04 0.01 0.01 23 6 -0.01 0.01 0.03 0.00 0.01 0.01 0.01 0.04 -0.05 24 6 -0.02 0.01 0.02 0.00 0.00 0.01 0.04 0.03 -0.04 25 6 -0.01 0.02 0.01 0.00 0.00 0.02 0.08 0.04 -0.06 26 6 -0.02 0.03 0.02 0.00 0.01 0.01 0.07 -0.01 0.03 27 6 -0.01 0.00 0.03 0.00 0.04 0.00 0.02 0.03 0.02 28 1 -0.01 0.01 0.03 0.01 0.00 0.01 -0.01 0.03 -0.11 29 1 0.01 0.04 0.00 -0.01 0.00 0.02 0.13 0.08 -0.08 30 1 0.00 0.04 0.00 -0.01 0.01 0.03 0.00 -0.06 0.09 31 1 -0.02 -0.01 0.02 0.03 0.05 0.01 -0.01 0.05 0.04 32 1 -0.03 0.03 0.03 0.01 0.00 0.01 -0.04 0.02 -0.06 33 8 -0.02 0.00 0.03 -0.02 0.01 0.02 0.09 0.06 -0.08 34 8 -0.01 0.00 0.03 0.01 -0.01 -0.01 0.02 -0.03 0.04 35 8 -0.03 0.00 -0.03 -0.01 0.01 0.03 0.04 -0.01 -0.13 36 1 -0.02 0.01 -0.05 0.00 0.00 0.01 0.01 0.06 -0.13 37 8 -0.05 0.06 0.04 -0.01 -0.02 -0.02 0.21 -0.10 0.03 38 1 0.00 0.02 0.04 0.00 -0.01 -0.04 0.08 0.00 0.08 39 6 -0.04 0.03 0.02 0.00 -0.01 0.02 -0.04 0.00 -0.01 40 8 -0.01 0.04 -0.04 0.02 0.01 0.03 -0.01 0.02 -0.03 41 8 -0.09 0.03 0.06 -0.01 -0.04 0.03 -0.10 -0.04 0.03 42 6 0.00 -0.01 0.02 0.01 -0.01 -0.02 0.01 -0.01 0.08 43 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.04 0.02 44 6 -0.02 0.00 0.01 0.00 0.00 0.01 -0.05 0.01 0.01 45 6 -0.03 -0.02 -0.01 0.00 -0.02 -0.02 -0.04 0.00 0.04 46 6 -0.02 -0.02 0.03 0.00 -0.02 -0.01 0.02 -0.01 0.05 47 1 -0.01 0.01 0.02 0.00 0.00 -0.02 0.03 -0.03 0.09 48 1 -0.04 0.00 0.03 -0.01 0.00 0.04 -0.03 0.01 -0.05 49 1 -0.01 -0.06 -0.04 0.01 -0.02 -0.02 -0.06 -0.02 0.03 50 1 -0.02 -0.05 0.04 0.00 -0.02 -0.01 0.03 -0.04 0.05 51 1 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.07 0.00 52 8 0.01 0.00 0.01 0.00 -0.02 -0.02 0.00 0.03 0.07 53 8 0.00 0.01 -0.01 0.01 0.00 0.00 -0.04 0.05 -0.02 54 8 -0.01 0.02 0.01 0.03 0.04 0.01 -0.12 -0.05 0.01 55 1 -0.01 0.01 0.02 0.04 0.05 0.02 -0.12 -0.09 -0.03 56 8 -0.07 0.02 -0.05 -0.02 -0.01 -0.02 -0.05 0.00 0.03 57 1 -0.05 0.05 -0.02 -0.01 -0.01 -0.02 -0.07 0.00 0.02 58 6 0.02 -0.02 0.00 0.02 -0.02 -0.02 -0.02 0.00 0.08 59 8 -0.02 -0.01 0.04 0.01 0.00 -0.01 -0.04 -0.05 0.06 60 8 0.07 -0.03 -0.05 0.03 -0.03 -0.03 -0.02 0.04 0.05 61 6 0.01 -0.02 0.01 0.00 0.01 0.04 -0.04 -0.08 -0.08 62 1 0.15 -0.09 -0.13 0.04 0.01 0.01 -0.07 -0.15 -0.08 63 1 -0.17 0.04 -0.06 -0.06 -0.01 0.04 0.01 0.00 -0.13 64 1 0.06 -0.02 0.21 0.02 0.04 0.09 -0.05 -0.12 -0.13 65 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 66 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 67 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 68 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.07 -0.01 -0.03 69 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.02 70 1 0.01 -0.02 0.01 0.00 0.00 0.00 -0.05 0.00 -0.01 71 1 0.01 -0.02 0.00 0.00 0.01 0.00 0.01 -0.09 -0.01 72 1 0.01 0.01 -0.02 0.01 0.00 0.00 -0.08 0.01 0.00 73 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 74 1 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.04 -0.01 75 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 76 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.01 77 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.05 0.02 0.02 78 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.05 0.02 0.03 79 1 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 80 8 0.01 0.00 -0.01 0.01 0.00 0.01 -0.09 -0.02 -0.06 81 1 0.01 0.00 0.00 0.01 -0.01 0.01 -0.08 0.00 -0.07 82 6 0.03 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 83 8 0.01 0.00 -0.01 0.01 0.00 0.00 -0.07 -0.03 -0.02 84 8 0.06 0.03 0.01 -0.02 -0.01 0.00 0.07 0.05 -0.01 85 1 0.01 0.02 -0.05 0.02 0.02 0.03 0.01 0.05 -0.04 86 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.04 0.01 -0.02 87 1 -0.34 0.12 0.08 0.07 -0.03 -0.02 -0.23 0.12 0.14 88 1 0.00 -0.35 -0.14 -0.01 0.08 0.04 0.08 -0.26 -0.23 89 1 0.27 0.18 0.03 -0.07 -0.05 -0.01 0.36 0.20 0.05 28 29 30 A A A Frequencies -- 155.3750 164.0411 168.5490 Red. masses -- 6.6113 4.0342 5.6117 Frc consts -- 0.0940 0.0640 0.0939 IR Inten -- 2.1834 2.1080 3.9173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 2 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 3 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.01 4 6 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 5 6 -0.08 -0.01 -0.01 0.03 0.01 0.00 -0.03 0.00 0.00 6 1 0.02 -0.02 -0.02 -0.01 0.01 0.01 0.02 -0.01 -0.02 7 1 -0.03 0.00 0.05 0.01 0.00 -0.02 -0.01 0.00 0.03 8 1 -0.12 0.00 -0.03 0.04 0.01 0.01 -0.06 0.00 -0.01 9 1 -0.06 0.02 0.01 0.03 -0.02 -0.01 -0.03 0.02 0.01 10 8 0.02 -0.02 0.04 -0.01 0.01 -0.02 0.01 -0.01 0.02 11 8 0.03 0.05 -0.05 -0.01 -0.02 0.02 0.02 0.03 -0.03 12 8 0.05 -0.04 0.04 -0.03 0.01 -0.02 0.04 -0.02 0.03 13 1 0.05 -0.03 0.07 -0.03 0.01 -0.04 0.04 -0.02 0.05 14 8 0.01 -0.01 -0.05 0.00 0.00 0.02 0.00 0.00 -0.03 15 1 0.03 -0.02 -0.13 -0.01 0.00 0.04 0.01 0.00 -0.06 16 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.02 0.03 0.00 -0.01 -0.02 0.00 0.01 0.02 19 6 0.03 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 20 1 0.01 -0.01 -0.04 0.00 0.02 0.03 -0.01 -0.02 -0.03 21 1 0.07 0.00 -0.04 -0.04 0.02 0.02 0.04 -0.02 -0.02 22 1 0.04 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 23 6 0.02 0.11 -0.07 0.00 -0.03 0.03 0.00 0.05 -0.05 24 6 -0.01 0.12 -0.02 0.00 0.00 0.02 0.01 -0.03 -0.03 25 6 -0.03 0.11 0.00 0.01 0.00 -0.04 -0.01 -0.03 0.07 26 6 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 27 6 0.00 0.08 -0.04 0.00 -0.04 0.02 0.01 0.05 -0.02 28 1 -0.02 0.10 -0.14 -0.01 -0.02 0.03 0.01 0.04 -0.06 29 1 -0.07 0.07 0.02 0.05 0.07 -0.07 -0.05 -0.13 0.11 30 1 -0.11 -0.04 0.05 -0.01 -0.03 0.01 0.06 0.07 -0.02 31 1 -0.03 0.10 -0.01 0.01 -0.04 0.01 -0.01 0.06 -0.01 32 1 -0.08 0.09 -0.06 -0.02 0.02 0.03 0.02 -0.09 -0.05 33 8 0.07 0.16 -0.07 0.01 -0.03 0.03 0.00 0.03 -0.06 34 8 -0.01 0.03 0.05 -0.01 0.02 0.05 0.02 -0.05 -0.03 35 8 -0.09 0.18 0.05 0.02 -0.07 -0.12 -0.01 0.06 0.17 36 1 -0.05 0.13 0.02 -0.02 0.00 -0.11 0.05 -0.05 0.15 37 8 0.09 -0.10 -0.07 0.06 -0.02 0.03 -0.12 0.06 -0.04 38 1 0.07 -0.06 -0.08 0.01 0.00 0.07 -0.04 0.03 -0.10 39 6 0.00 0.01 0.03 0.00 0.01 -0.01 -0.01 -0.01 0.00 40 8 0.02 0.03 0.10 -0.01 -0.01 -0.05 0.00 0.01 0.05 41 8 -0.04 -0.12 0.04 0.01 0.07 -0.01 -0.04 -0.10 0.01 42 6 -0.06 -0.07 -0.06 -0.03 0.01 0.02 0.08 -0.03 0.09 43 6 -0.01 -0.11 -0.02 0.02 -0.01 -0.02 0.03 0.07 -0.02 44 6 -0.01 -0.04 0.06 0.00 0.00 0.01 0.00 0.04 -0.04 45 6 -0.01 -0.02 0.04 0.00 0.02 0.05 0.00 -0.06 -0.08 46 6 -0.03 -0.01 0.04 -0.01 0.03 0.05 0.05 -0.08 -0.02 47 1 -0.12 -0.04 -0.10 -0.06 -0.01 0.00 0.11 -0.07 0.11 48 1 0.01 -0.06 0.13 0.02 0.00 0.00 -0.11 0.06 0.03 49 1 0.02 -0.02 0.03 0.00 0.02 0.04 -0.03 -0.10 -0.09 50 1 -0.08 0.03 0.05 -0.02 0.04 0.05 0.08 -0.16 -0.02 51 1 -0.03 -0.17 0.02 0.05 -0.02 -0.02 0.05 0.10 -0.04 52 8 0.02 -0.15 -0.09 0.02 0.00 -0.01 0.03 0.08 0.08 53 8 0.01 -0.04 -0.04 0.01 -0.02 -0.05 0.00 0.04 -0.03 54 8 -0.02 0.05 0.04 -0.06 0.00 0.00 0.10 0.14 -0.03 55 1 -0.02 0.02 0.04 -0.05 -0.07 -0.01 0.11 0.20 0.03 56 8 -0.03 -0.01 0.03 -0.01 0.04 0.04 -0.02 -0.05 -0.09 57 1 -0.07 0.00 0.02 -0.02 0.05 0.04 0.04 -0.04 -0.06 58 6 -0.01 -0.10 -0.06 -0.04 0.02 0.04 0.05 -0.03 0.10 59 8 -0.04 0.01 0.03 -0.07 0.04 0.07 -0.01 -0.12 0.08 60 8 0.10 -0.20 -0.12 -0.01 0.00 0.01 0.04 0.05 0.06 61 6 0.11 -0.01 0.11 0.05 -0.02 -0.04 -0.12 -0.13 -0.09 62 1 0.30 0.03 -0.02 0.12 -0.04 -0.10 -0.19 -0.26 -0.09 63 1 -0.03 0.00 0.08 0.06 0.08 -0.10 -0.11 -0.04 -0.15 64 1 0.17 -0.09 0.33 0.07 -0.13 0.01 -0.14 -0.08 -0.15 65 6 0.01 0.01 0.00 0.06 -0.02 0.01 0.02 -0.01 0.00 66 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 67 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 68 6 -0.01 0.01 0.00 -0.03 0.01 -0.02 -0.07 0.00 -0.03 69 6 -0.01 0.00 -0.02 0.02 0.00 -0.04 -0.01 0.00 -0.03 70 1 0.00 0.00 0.02 0.05 -0.05 0.06 0.01 -0.03 0.02 71 1 -0.01 0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.06 -0.02 72 1 -0.02 0.02 0.01 -0.05 0.01 0.02 -0.10 0.00 0.03 73 1 -0.03 0.02 -0.03 0.01 0.01 -0.06 0.00 0.00 -0.02 74 1 0.00 0.02 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 75 8 0.00 0.01 0.01 0.04 -0.03 0.01 0.01 -0.02 0.01 76 8 -0.02 0.01 0.00 -0.02 -0.04 0.00 0.00 -0.02 0.01 77 1 -0.02 0.00 0.00 -0.02 -0.04 0.00 0.01 -0.01 0.01 78 8 -0.02 0.01 0.00 0.00 0.02 0.02 0.03 0.03 0.03 79 1 -0.01 0.03 0.01 -0.02 0.02 0.01 -0.05 -0.01 0.00 80 8 -0.03 0.02 -0.02 -0.07 0.04 -0.07 -0.13 0.02 -0.09 81 1 -0.02 -0.04 -0.04 -0.05 0.03 -0.10 -0.11 0.06 -0.14 82 6 0.02 0.01 0.00 0.09 0.01 0.02 0.04 0.00 0.00 83 8 0.05 0.03 0.01 0.22 0.12 0.01 0.10 0.06 0.00 84 8 -0.02 -0.01 0.00 -0.06 -0.08 0.03 -0.02 -0.03 0.00 85 1 0.04 0.09 0.08 0.00 -0.04 -0.05 -0.01 0.06 0.06 86 6 -0.04 -0.01 0.00 -0.17 -0.02 0.01 -0.08 0.00 -0.01 87 1 0.01 -0.03 -0.08 -0.04 -0.07 -0.27 -0.03 -0.02 -0.13 88 1 -0.06 0.03 0.09 -0.25 0.09 0.39 -0.12 0.04 0.17 89 1 -0.13 -0.07 -0.02 -0.50 -0.17 -0.10 -0.22 -0.06 -0.06 31 32 33 A A A Frequencies -- 172.3602 178.1302 181.7487 Red. masses -- 4.8796 6.2813 5.7572 Frc consts -- 0.0854 0.1174 0.1120 IR Inten -- 9.1425 7.3054 0.9178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.03 0.00 0.04 0.04 0.06 -0.03 2 6 -0.05 0.01 -0.01 0.03 0.04 0.04 0.09 -0.04 -0.01 3 6 -0.04 0.00 0.00 0.12 0.01 0.01 0.01 -0.01 0.01 4 6 -0.01 -0.01 -0.01 0.04 0.03 0.01 -0.01 0.02 0.01 5 6 0.01 -0.03 0.01 0.02 0.01 0.01 -0.05 0.07 -0.03 6 1 -0.05 -0.02 0.01 0.14 -0.04 -0.12 0.02 0.06 0.05 7 1 0.00 -0.01 -0.03 0.02 -0.01 0.03 -0.01 0.03 0.07 8 1 0.04 -0.05 0.02 -0.01 0.00 -0.01 -0.13 0.12 -0.04 9 1 -0.07 0.02 0.00 0.02 0.06 0.05 0.12 -0.06 -0.03 10 8 -0.06 -0.02 0.00 0.04 0.01 0.06 0.14 0.03 -0.01 11 8 -0.04 0.03 -0.02 0.03 0.03 0.00 0.08 -0.07 -0.01 12 8 -0.04 0.03 -0.02 0.29 -0.03 0.12 -0.08 -0.05 -0.03 13 1 -0.04 0.02 -0.02 0.28 0.08 0.21 -0.08 -0.11 -0.08 14 8 -0.02 -0.02 0.00 0.03 0.07 -0.06 0.02 -0.01 0.02 15 1 -0.03 -0.03 0.06 0.06 0.12 -0.11 0.04 -0.02 -0.11 16 6 0.00 -0.01 0.00 0.01 0.00 0.03 0.01 0.02 -0.02 17 8 0.01 0.00 -0.03 0.01 0.01 0.00 -0.04 0.00 0.05 18 8 0.01 0.02 0.02 -0.02 0.01 0.04 -0.01 -0.05 -0.06 19 6 0.04 0.00 -0.03 0.02 -0.02 -0.02 -0.07 0.00 0.07 20 1 0.01 -0.01 -0.05 -0.13 -0.13 -0.08 0.10 0.13 0.13 21 1 0.07 0.00 -0.06 0.19 -0.07 -0.09 -0.27 0.03 0.17 22 1 0.04 0.02 0.00 0.00 0.11 0.09 -0.06 -0.15 -0.08 23 6 -0.03 0.04 0.01 -0.01 0.00 -0.05 0.07 0.00 -0.02 24 6 -0.01 0.05 0.01 -0.04 -0.05 -0.03 0.02 -0.01 0.02 25 6 0.00 0.06 -0.03 -0.03 -0.05 0.01 -0.01 -0.04 0.04 26 6 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 27 6 -0.04 0.03 0.00 0.02 0.03 -0.01 0.06 -0.04 0.00 28 1 -0.02 0.04 0.03 0.01 -0.04 -0.08 0.04 0.00 -0.06 29 1 0.01 0.09 -0.04 0.00 -0.07 0.02 -0.03 -0.05 0.04 30 1 -0.06 -0.03 0.06 0.02 0.02 -0.01 0.07 0.04 -0.09 31 1 -0.03 0.04 0.01 0.01 0.04 0.00 0.04 -0.05 -0.01 32 1 -0.04 0.09 0.02 -0.04 -0.09 -0.05 -0.01 -0.07 -0.02 33 8 -0.05 0.04 0.03 -0.01 -0.02 -0.06 0.14 0.02 -0.05 34 8 0.00 -0.05 0.01 -0.04 -0.03 -0.01 0.01 0.06 0.11 35 8 -0.05 0.05 -0.07 -0.05 -0.06 0.00 -0.01 -0.02 0.05 36 1 -0.05 0.06 -0.08 -0.05 -0.03 -0.01 -0.01 -0.02 0.03 37 8 0.07 -0.06 0.00 -0.11 0.02 -0.03 -0.13 0.09 -0.01 38 1 0.04 -0.04 0.01 -0.04 -0.01 -0.09 -0.06 0.04 -0.04 39 6 0.03 0.02 0.03 -0.08 -0.03 -0.02 -0.02 0.00 -0.02 40 8 0.03 0.03 0.10 -0.05 0.00 -0.08 -0.04 -0.03 -0.09 41 8 0.08 0.00 -0.02 -0.16 -0.07 0.03 -0.10 0.03 0.05 42 6 0.07 0.02 0.01 -0.02 0.04 -0.01 -0.01 -0.01 0.00 43 6 0.01 0.05 0.03 -0.03 0.01 0.00 0.01 -0.02 0.05 44 6 -0.04 -0.01 0.00 -0.06 0.00 0.00 0.00 -0.03 0.05 45 6 -0.03 -0.02 0.03 -0.06 0.02 0.00 0.00 0.01 0.02 46 6 0.02 -0.04 0.02 -0.05 0.01 -0.01 -0.01 0.01 0.10 47 1 0.08 0.10 0.02 -0.01 0.07 -0.01 -0.05 0.06 -0.03 48 1 -0.03 0.01 -0.09 -0.04 0.01 -0.05 0.04 -0.03 0.00 49 1 -0.05 -0.03 0.03 -0.04 0.00 -0.02 0.05 -0.06 -0.04 50 1 0.03 -0.06 0.01 -0.04 0.01 -0.01 -0.05 0.02 0.12 51 1 0.00 0.08 0.01 -0.01 0.03 -0.01 -0.03 -0.04 0.08 52 8 0.04 0.03 0.04 -0.04 0.04 0.01 0.05 -0.07 -0.01 53 8 0.01 0.08 0.02 -0.03 -0.02 0.00 0.03 0.07 0.03 54 8 -0.09 -0.12 0.01 -0.11 -0.05 0.00 -0.01 -0.11 0.07 55 1 -0.09 -0.15 -0.02 -0.10 -0.12 -0.03 -0.01 -0.16 0.06 56 8 -0.05 -0.05 0.03 -0.12 0.03 -0.04 -0.06 0.14 -0.08 57 1 -0.08 -0.06 0.00 -0.07 0.04 -0.01 0.00 0.22 0.02 58 6 0.13 0.00 -0.07 0.00 0.04 -0.04 0.03 -0.03 -0.05 59 8 0.20 -0.08 -0.16 0.05 0.04 -0.08 0.10 -0.05 -0.10 60 8 0.06 0.06 -0.02 -0.03 0.05 -0.01 -0.01 -0.02 -0.01 61 6 -0.15 0.06 0.07 0.00 0.08 0.03 -0.03 0.03 0.08 62 1 -0.33 0.08 0.21 -0.03 0.13 0.08 -0.10 0.09 0.16 63 1 -0.20 -0.17 0.21 0.01 0.00 0.09 -0.06 -0.13 0.18 64 1 -0.20 0.38 -0.05 -0.01 0.14 0.00 -0.05 0.18 0.05 65 6 0.02 -0.02 0.00 0.01 -0.02 0.01 0.02 0.00 -0.01 66 6 0.01 -0.03 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 67 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 68 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.01 -0.04 0.01 0.00 69 6 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 70 1 0.03 -0.03 0.00 0.01 -0.04 0.05 0.03 0.00 -0.04 71 1 0.01 -0.04 0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 72 1 -0.01 -0.02 0.00 0.12 0.01 -0.09 -0.08 -0.02 0.06 73 1 0.06 -0.01 0.03 -0.01 -0.01 -0.01 0.07 0.01 0.03 74 1 0.01 -0.02 0.00 0.01 -0.03 -0.01 0.01 0.00 0.00 75 8 0.01 -0.03 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 76 8 0.00 -0.03 0.01 0.01 -0.03 0.00 -0.01 -0.01 0.00 77 1 -0.01 -0.03 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.00 78 8 0.02 0.00 0.02 0.00 -0.03 -0.01 0.01 0.02 0.01 79 1 -0.02 -0.02 0.00 0.06 0.02 0.02 -0.05 -0.01 -0.01 80 8 -0.02 -0.01 -0.02 0.17 -0.03 0.09 -0.12 0.02 -0.08 81 1 -0.01 0.01 -0.03 0.13 -0.02 0.17 -0.08 -0.01 -0.15 82 6 0.02 -0.01 0.00 0.06 0.02 0.02 -0.01 -0.02 -0.02 83 8 0.07 0.03 -0.01 0.11 0.04 0.02 -0.02 -0.01 -0.03 84 8 -0.03 -0.04 0.01 0.03 0.00 0.03 -0.01 -0.02 -0.02 85 1 -0.01 0.07 0.12 -0.01 0.00 -0.11 0.02 -0.05 -0.13 86 6 -0.06 0.02 0.00 -0.06 -0.04 0.01 -0.01 0.04 -0.02 87 1 -0.03 0.01 -0.06 -0.06 -0.04 -0.12 -0.02 0.05 0.03 88 1 -0.08 0.04 0.12 -0.09 -0.05 0.15 0.00 0.04 -0.03 89 1 -0.15 -0.01 -0.04 -0.15 -0.09 -0.01 0.01 0.08 -0.03 34 35 36 A A A Frequencies -- 189.9060 193.2846 207.3876 Red. masses -- 1.2805 3.3688 7.4760 Frc consts -- 0.0272 0.0742 0.1894 IR Inten -- 0.1251 1.8686 6.9708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.04 0.04 -0.05 -0.03 0.00 2 6 -0.01 0.01 0.00 -0.06 0.04 0.02 -0.04 -0.02 0.04 3 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.02 -0.02 5 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.09 -0.05 0.02 6 1 0.00 -0.01 -0.02 0.02 -0.04 -0.07 -0.02 0.00 0.02 7 1 0.00 0.00 0.00 0.02 -0.02 -0.05 0.03 -0.04 -0.08 8 1 0.01 0.00 0.00 0.11 -0.09 0.03 0.18 -0.09 0.05 9 1 -0.01 0.01 0.00 -0.07 0.06 0.05 0.04 -0.03 0.05 10 8 -0.02 0.01 0.00 -0.08 -0.02 0.02 -0.14 -0.01 -0.04 11 8 -0.01 0.01 0.00 -0.05 0.03 0.01 -0.07 -0.05 0.15 12 8 0.02 0.00 0.01 0.14 0.05 0.04 0.00 0.12 -0.04 13 1 0.02 0.01 0.02 0.13 0.11 0.11 0.00 0.07 -0.04 14 8 0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.02 15 1 0.00 0.00 0.02 -0.01 0.04 0.06 -0.05 0.01 0.16 16 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.01 17 8 0.04 0.01 0.00 -0.02 0.00 -0.03 0.02 0.02 -0.02 18 8 -0.01 0.00 0.00 0.01 0.05 0.06 0.02 0.04 0.02 19 6 -0.01 0.00 0.01 0.05 0.00 -0.05 -0.01 0.05 0.01 20 1 -0.44 -0.36 -0.09 0.38 0.28 0.01 -0.05 0.00 0.04 21 1 0.49 -0.10 -0.23 -0.32 0.08 0.12 0.03 0.07 -0.03 22 1 -0.10 0.44 0.33 0.13 -0.35 -0.28 -0.03 0.12 0.05 23 6 -0.01 -0.01 0.00 -0.04 -0.01 -0.01 -0.02 0.02 -0.11 24 6 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.05 -0.04 -0.07 25 6 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.03 -0.06 0.04 26 6 -0.01 0.00 0.00 -0.03 -0.01 0.01 0.03 -0.01 0.06 27 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.04 -0.08 0.07 28 1 -0.01 -0.01 0.00 -0.04 -0.02 -0.01 -0.15 0.09 -0.20 29 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.05 -0.13 0.07 30 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.05 -0.02 31 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.12 -0.07 0.09 32 1 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.00 -0.16 -0.15 33 8 0.00 -0.01 0.00 -0.04 -0.02 -0.01 0.22 0.08 -0.20 34 8 0.00 0.01 0.00 -0.01 0.01 -0.03 0.03 0.01 0.04 35 8 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 -0.01 -0.01 0.08 36 1 0.00 -0.01 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 0.06 37 8 -0.02 0.00 0.00 -0.05 -0.01 -0.01 -0.05 0.15 0.17 38 1 -0.01 0.00 -0.01 -0.03 -0.02 -0.03 -0.18 0.21 0.27 39 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.07 -0.05 -0.09 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 -0.05 0.07 41 8 0.00 0.00 -0.01 0.01 -0.03 -0.03 0.19 -0.11 -0.19 42 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 43 6 0.01 0.00 0.02 0.02 0.00 0.06 -0.02 -0.02 -0.01 44 6 0.02 -0.01 0.02 0.04 -0.02 0.04 -0.03 0.00 0.02 45 6 0.02 0.00 0.01 0.04 0.01 0.01 -0.02 0.03 0.01 46 6 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 0.02 0.03 47 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 48 1 0.03 -0.01 0.00 0.06 -0.02 0.00 0.01 -0.01 0.01 49 1 0.03 0.00 0.00 0.07 0.02 0.01 0.00 -0.01 -0.01 50 1 0.01 0.01 0.00 0.02 0.04 -0.03 -0.03 0.03 0.04 51 1 0.00 -0.01 0.03 -0.02 -0.03 0.08 -0.01 -0.03 0.00 52 8 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.01 -0.04 -0.02 53 8 0.02 0.02 0.02 0.05 0.06 0.06 -0.02 0.00 -0.02 54 8 0.02 -0.04 0.02 0.06 -0.10 0.07 -0.08 -0.01 0.01 55 1 0.02 -0.04 0.03 0.06 -0.11 0.08 -0.08 -0.06 -0.02 56 8 0.01 0.01 0.00 0.02 0.01 0.01 -0.07 0.08 -0.04 57 1 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.12 0.02 58 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.02 59 8 -0.01 0.00 0.01 -0.04 0.03 0.02 -0.01 0.00 -0.01 60 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.00 61 6 0.01 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 62 1 0.02 0.00 0.00 0.08 0.02 -0.03 0.00 0.01 0.01 63 1 0.01 0.01 0.00 0.05 0.04 -0.03 0.00 -0.01 0.01 64 1 0.01 -0.01 0.01 0.05 -0.06 0.02 0.00 0.00 0.00 65 6 0.01 0.00 0.00 0.04 0.00 -0.01 -0.03 0.01 0.00 66 6 0.00 0.01 0.00 0.02 0.01 0.00 -0.02 -0.02 -0.01 67 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 68 6 -0.01 0.01 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.01 69 6 0.02 0.01 0.01 0.06 0.03 0.03 -0.03 -0.01 -0.01 70 1 0.02 0.01 -0.03 0.05 0.01 -0.06 -0.03 -0.01 0.03 71 1 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.03 0.01 72 1 -0.03 -0.01 0.04 -0.07 -0.02 0.09 0.02 0.01 -0.05 73 1 0.03 0.01 0.01 0.10 0.02 0.04 -0.04 -0.01 -0.01 74 1 0.01 0.01 0.00 0.02 0.03 0.01 -0.02 -0.05 -0.01 75 8 0.01 0.00 0.00 0.04 -0.01 0.01 -0.04 0.00 -0.03 76 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.02 77 1 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 0.02 0.02 0.03 78 8 0.00 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.01 79 1 -0.03 -0.01 -0.01 -0.06 -0.03 -0.03 0.04 0.03 0.03 80 8 -0.05 0.02 -0.04 -0.12 0.04 -0.09 0.05 -0.04 0.04 81 1 -0.04 0.01 -0.07 -0.08 0.02 -0.17 0.03 -0.05 0.07 82 6 -0.01 -0.01 -0.01 0.00 -0.04 -0.02 0.00 0.03 0.01 83 8 -0.02 -0.01 -0.02 -0.04 -0.03 -0.05 0.03 0.03 0.03 84 8 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.00 85 1 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.10 86 6 0.00 0.02 -0.01 0.00 0.06 -0.02 0.00 -0.04 0.00 87 1 0.00 0.03 0.03 -0.01 0.07 0.07 0.00 -0.04 -0.07 88 1 0.01 0.03 -0.03 0.01 0.07 -0.06 -0.01 -0.05 0.03 89 1 0.02 0.05 -0.01 0.04 0.12 -0.04 -0.02 -0.08 0.02 37 38 39 A A A Frequencies -- 213.2142 214.6182 223.4283 Red. masses -- 6.9762 7.1139 7.2731 Frc consts -- 0.1869 0.1931 0.2139 IR Inten -- 2.7250 2.9439 5.1302 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 -0.03 -0.03 0.02 -0.06 -0.05 0.00 2 6 0.04 -0.02 0.00 -0.05 0.03 0.00 -0.07 0.05 -0.04 3 6 0.00 0.00 0.01 0.00 0.01 -0.01 -0.05 -0.01 0.01 4 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.04 -0.02 0.01 5 6 -0.02 0.03 -0.02 0.02 -0.03 0.02 -0.06 -0.05 0.01 6 1 0.01 0.03 0.04 -0.01 -0.03 -0.05 -0.06 -0.02 0.03 7 1 -0.01 0.01 0.03 0.01 0.00 -0.03 -0.03 -0.01 0.01 8 1 -0.06 0.06 -0.02 0.06 -0.06 0.02 -0.02 -0.05 0.03 9 1 0.05 -0.04 -0.02 -0.08 0.05 0.01 -0.17 0.07 -0.04 10 8 0.07 0.01 0.00 -0.07 -0.01 0.00 -0.10 -0.03 -0.01 11 8 0.03 -0.02 0.01 -0.03 0.04 -0.03 0.01 0.16 -0.10 12 8 -0.05 -0.02 -0.02 0.06 0.02 0.02 -0.10 -0.07 0.01 13 1 -0.05 -0.06 -0.05 0.06 0.06 0.06 -0.09 -0.06 -0.02 14 8 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.02 -0.03 -0.02 15 1 0.02 -0.01 -0.06 -0.02 0.00 0.06 -0.04 -0.04 0.02 16 6 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 -0.02 0.01 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.02 18 8 0.00 -0.03 -0.03 0.00 0.03 0.04 0.01 0.01 0.03 19 6 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.03 -0.02 -0.03 20 1 -0.02 -0.02 0.01 0.03 0.02 -0.01 0.04 -0.01 -0.04 21 1 0.00 -0.02 0.01 0.01 0.02 -0.01 0.04 -0.02 -0.03 22 1 -0.02 0.00 0.01 0.02 -0.01 -0.01 0.04 -0.03 -0.02 23 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.03 0.08 0.00 24 6 0.02 0.01 -0.03 -0.02 -0.02 0.05 0.03 -0.09 0.07 25 6 0.01 0.02 0.01 -0.02 -0.04 -0.01 0.09 -0.08 0.07 26 6 0.01 0.01 0.02 -0.03 -0.02 -0.01 0.08 0.03 -0.01 27 6 0.01 0.01 0.02 -0.01 0.01 -0.02 0.04 0.14 -0.05 28 1 0.01 0.02 0.00 -0.03 0.02 -0.04 0.08 0.05 0.01 29 1 0.02 -0.02 0.02 0.00 0.05 -0.05 0.08 -0.04 0.05 30 1 0.02 0.02 0.01 -0.01 -0.01 0.00 0.13 0.07 0.08 31 1 -0.02 0.01 0.03 0.00 0.02 -0.01 0.08 0.17 -0.03 32 1 0.01 0.02 -0.02 -0.06 -0.06 0.01 0.04 -0.16 0.03 33 8 -0.02 0.01 -0.01 0.08 0.04 -0.03 0.00 0.02 0.01 34 8 0.03 -0.10 -0.06 -0.02 0.06 0.15 0.04 -0.04 0.07 35 8 -0.07 0.09 0.03 0.03 -0.16 -0.11 0.26 -0.21 0.04 36 1 -0.04 0.06 -0.01 -0.02 -0.06 -0.09 0.20 -0.16 0.11 37 8 0.00 0.04 0.04 -0.08 -0.03 -0.06 0.00 -0.05 -0.13 38 1 0.01 0.02 0.06 -0.04 -0.04 -0.11 0.06 -0.02 -0.25 39 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.02 0.05 0.04 40 8 0.01 0.01 0.05 -0.01 0.01 -0.01 0.02 0.05 0.10 41 8 0.02 -0.03 -0.01 -0.03 0.02 0.02 0.01 -0.01 0.05 42 6 0.04 -0.01 -0.08 0.00 0.00 0.05 -0.01 0.01 -0.04 43 6 0.01 0.09 -0.03 0.08 -0.01 -0.15 -0.02 0.02 0.03 44 6 -0.07 0.04 -0.03 0.00 0.02 -0.08 -0.02 0.00 0.01 45 6 -0.07 -0.01 -0.02 0.01 0.00 0.04 -0.02 0.00 -0.03 46 6 0.01 -0.03 -0.06 -0.01 0.01 0.15 -0.02 0.00 0.04 47 1 -0.02 -0.07 -0.12 -0.11 0.03 -0.03 -0.05 0.01 -0.07 48 1 -0.08 0.06 -0.08 -0.01 0.01 -0.01 -0.03 0.01 -0.01 49 1 -0.08 -0.01 -0.02 -0.05 -0.06 0.03 0.00 -0.06 -0.08 50 1 0.02 -0.05 -0.06 -0.05 0.00 0.17 -0.06 -0.01 0.07 51 1 -0.12 0.08 0.01 0.10 0.03 -0.17 -0.09 0.00 0.05 52 8 0.12 -0.03 -0.13 0.12 -0.01 -0.06 0.04 -0.05 -0.06 53 8 0.10 0.25 0.03 0.06 -0.03 -0.13 0.02 0.13 0.04 54 8 -0.13 -0.01 -0.03 -0.09 0.19 -0.15 0.00 -0.04 0.03 55 1 -0.13 -0.04 -0.07 -0.10 0.23 -0.22 0.00 -0.03 0.05 56 8 -0.15 -0.08 -0.01 0.08 0.10 0.01 -0.07 0.10 -0.11 57 1 -0.17 -0.12 -0.06 0.09 0.16 0.08 0.08 0.17 0.01 58 6 -0.04 0.04 0.02 0.06 -0.03 0.02 -0.04 0.03 -0.02 59 8 -0.11 0.08 0.09 0.06 -0.08 -0.01 -0.06 0.07 0.01 60 8 -0.05 0.04 0.03 0.06 -0.02 0.01 -0.04 0.01 -0.02 61 6 0.06 0.01 -0.07 -0.07 -0.04 0.01 0.05 0.04 -0.01 62 1 0.11 -0.02 -0.13 -0.12 -0.09 0.03 0.09 0.07 -0.03 63 1 0.12 0.15 -0.16 -0.10 -0.07 0.02 0.08 0.07 -0.03 64 1 0.06 -0.16 -0.06 -0.08 0.06 -0.03 0.06 -0.05 0.01 65 6 0.07 -0.04 0.03 0.03 -0.01 0.05 -0.03 0.01 -0.01 66 6 0.04 -0.01 0.01 0.03 0.05 0.03 -0.04 -0.05 -0.02 67 6 0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.03 0.00 68 6 0.04 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 69 6 0.07 0.04 0.07 0.00 -0.01 -0.02 0.00 0.02 0.04 70 1 0.09 -0.01 -0.06 0.00 0.05 0.01 0.01 -0.04 -0.01 71 1 0.03 0.00 -0.01 0.01 0.03 -0.02 -0.01 -0.06 0.03 72 1 0.07 -0.02 -0.04 0.02 0.02 -0.01 0.01 -0.03 -0.04 73 1 0.16 0.00 0.13 -0.06 0.00 -0.05 0.05 -0.02 0.09 74 1 0.06 0.06 0.02 0.04 0.14 0.05 -0.05 -0.12 -0.04 75 8 0.07 -0.05 0.08 0.06 0.00 0.12 -0.06 -0.01 -0.08 76 8 -0.02 -0.04 -0.04 -0.03 0.04 -0.05 0.01 -0.04 0.04 77 1 -0.02 -0.07 -0.06 -0.04 -0.03 -0.09 0.04 0.03 0.08 78 8 0.03 0.00 0.00 -0.02 -0.01 -0.02 0.03 0.01 0.03 79 1 0.04 0.01 0.01 -0.03 -0.03 -0.02 0.06 0.05 0.05 80 8 0.10 -0.06 0.06 0.04 0.02 0.05 0.04 -0.09 0.02 81 1 0.08 -0.02 0.09 0.02 0.04 0.07 0.02 -0.08 0.04 82 6 -0.02 -0.12 0.02 -0.06 -0.09 0.04 -0.02 0.05 0.00 83 8 -0.05 -0.08 -0.03 -0.12 -0.09 0.02 0.03 0.05 0.03 84 8 -0.09 -0.16 0.03 -0.11 -0.11 0.05 -0.02 0.05 -0.02 85 1 -0.01 0.03 0.06 0.00 0.01 -0.02 0.01 0.09 0.10 86 6 -0.03 0.13 0.06 0.03 0.07 0.07 0.00 -0.05 -0.01 87 1 -0.01 0.12 0.23 0.09 0.06 0.26 0.01 -0.05 -0.10 88 1 -0.02 0.19 0.05 0.06 0.16 -0.03 0.00 -0.07 0.02 89 1 -0.02 0.23 -0.04 0.07 0.14 0.04 -0.02 -0.11 0.03 40 41 42 A A A Frequencies -- 229.8545 235.2812 257.8737 Red. masses -- 7.2452 7.1517 7.3011 Frc consts -- 0.2255 0.2333 0.2861 IR Inten -- 3.7745 6.4319 24.7596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.07 -0.06 0.01 0.01 0.01 0.00 2 6 -0.02 0.00 0.01 -0.05 0.01 0.01 0.00 -0.01 0.01 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.02 0.01 -0.01 0.02 -0.03 -0.01 0.00 0.00 -0.01 5 6 0.03 -0.01 0.01 0.04 -0.08 0.03 0.00 0.01 -0.01 6 1 0.01 -0.02 -0.05 -0.02 -0.03 0.01 0.00 0.00 -0.01 7 1 0.02 0.00 -0.03 0.01 -0.05 -0.05 0.00 0.00 0.00 8 1 0.06 -0.03 0.01 0.13 -0.12 0.05 -0.01 0.01 -0.01 9 1 0.01 0.01 0.03 -0.05 0.03 0.03 0.02 -0.02 0.00 10 8 -0.02 0.00 0.00 -0.15 -0.04 -0.03 0.02 0.00 0.01 11 8 -0.03 -0.05 0.01 -0.03 0.04 0.04 0.00 -0.03 0.01 12 8 0.08 0.04 0.01 0.00 0.03 0.00 0.03 0.03 -0.01 13 1 0.08 0.07 0.06 0.01 0.05 0.00 0.03 0.03 0.01 14 8 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.01 -0.01 0.02 15 1 -0.01 0.01 0.06 -0.04 0.01 0.10 -0.02 -0.02 0.05 16 6 -0.01 0.01 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 18 8 -0.01 0.02 0.02 0.01 0.06 0.05 0.00 0.00 -0.01 19 6 -0.01 0.02 0.01 -0.02 0.06 0.02 -0.01 0.01 0.00 20 1 -0.01 0.02 0.02 -0.03 0.03 0.06 0.00 0.01 0.01 21 1 -0.01 0.03 0.00 -0.01 0.09 -0.01 -0.01 0.01 0.00 22 1 -0.01 0.02 0.01 -0.03 0.10 0.04 -0.01 0.01 0.00 23 6 0.00 -0.07 0.04 0.05 -0.15 0.04 -0.01 0.02 -0.01 24 6 0.00 0.05 0.00 0.01 0.02 0.02 -0.02 0.01 0.01 25 6 -0.06 0.04 -0.04 0.04 0.06 0.00 -0.03 -0.01 0.00 26 6 -0.05 -0.02 -0.04 0.09 0.03 -0.11 -0.03 -0.01 0.00 27 6 -0.01 -0.07 -0.01 0.06 -0.04 -0.07 -0.02 -0.02 0.01 28 1 -0.01 -0.07 0.03 0.08 -0.16 0.05 -0.04 0.04 -0.03 29 1 -0.08 0.04 -0.04 -0.10 -0.08 0.06 -0.02 0.04 -0.02 30 1 -0.07 -0.04 -0.08 0.02 0.00 -0.12 -0.04 -0.02 0.00 31 1 0.01 -0.10 -0.05 0.12 -0.10 -0.15 -0.04 -0.02 0.01 32 1 0.00 0.10 0.03 -0.02 0.09 0.05 -0.01 -0.02 -0.01 33 8 0.01 -0.03 0.05 0.00 -0.10 0.08 0.04 0.04 -0.02 34 8 0.00 0.07 0.01 0.00 0.01 0.05 -0.03 0.09 0.01 35 8 -0.11 0.09 -0.03 0.10 0.22 0.22 0.04 -0.08 -0.05 36 1 -0.10 0.08 -0.05 0.14 0.08 0.27 0.00 -0.04 -0.01 37 8 -0.04 -0.01 -0.03 0.18 -0.02 -0.11 -0.01 -0.02 0.01 38 1 -0.01 -0.04 -0.03 0.05 0.08 -0.05 -0.02 -0.02 0.02 39 6 -0.02 -0.03 0.00 0.01 -0.08 -0.04 0.00 0.01 0.01 40 8 -0.02 -0.05 -0.11 -0.02 -0.13 -0.21 0.00 0.02 0.02 41 8 -0.05 0.06 0.03 -0.02 0.06 0.00 0.00 0.00 0.01 42 6 0.04 -0.03 -0.01 -0.03 0.00 0.02 -0.06 -0.01 0.01 43 6 0.03 0.06 -0.03 -0.03 0.01 0.01 -0.10 0.06 0.03 44 6 0.02 0.02 -0.04 -0.04 0.01 0.01 -0.02 0.02 -0.06 45 6 0.04 0.01 0.01 -0.04 0.01 -0.02 0.00 0.00 -0.04 46 6 0.04 0.01 0.03 -0.03 0.00 0.04 -0.04 0.01 0.00 47 1 -0.05 -0.05 -0.07 -0.03 0.01 0.02 -0.05 0.00 0.01 48 1 0.02 0.03 -0.05 -0.05 0.02 0.02 -0.06 0.03 -0.04 49 1 -0.01 0.01 0.03 -0.03 -0.04 -0.06 -0.08 0.03 0.01 50 1 0.04 0.01 0.03 -0.04 -0.02 0.05 -0.06 0.01 0.01 51 1 -0.08 0.06 0.00 -0.03 0.02 0.01 -0.18 0.08 0.04 52 8 0.15 -0.07 -0.09 -0.02 0.00 0.02 -0.06 0.01 0.01 53 8 0.09 0.23 0.01 -0.02 0.03 0.01 -0.06 0.15 0.06 54 8 0.02 0.02 -0.04 -0.04 0.02 0.01 0.11 0.03 -0.02 55 1 0.01 0.14 -0.08 -0.03 -0.03 0.03 0.12 0.05 0.08 56 8 0.12 0.00 0.05 -0.07 0.10 -0.09 0.17 -0.03 0.05 57 1 -0.01 -0.01 0.00 0.07 0.17 0.02 0.06 -0.05 -0.01 58 6 0.02 -0.04 0.03 -0.01 -0.02 0.00 -0.02 -0.05 -0.02 59 8 0.01 -0.05 0.03 0.02 -0.03 -0.02 0.00 -0.05 -0.03 60 8 0.02 -0.03 0.03 -0.02 -0.02 0.01 0.00 -0.09 -0.02 61 6 -0.02 -0.06 0.00 0.00 -0.02 0.02 -0.01 -0.04 0.04 62 1 -0.03 -0.08 0.00 -0.01 0.00 0.04 0.00 0.00 0.05 63 1 -0.01 -0.04 -0.01 -0.01 -0.06 0.05 -0.02 -0.09 0.07 64 1 -0.02 -0.05 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.05 65 6 -0.05 0.02 0.00 0.01 -0.02 0.00 -0.05 0.01 -0.01 66 6 -0.08 -0.08 -0.05 0.02 0.01 0.01 -0.02 0.03 0.07 67 6 -0.02 -0.05 -0.01 0.01 0.01 0.00 -0.02 -0.02 0.03 68 6 -0.02 -0.05 -0.03 0.00 0.01 -0.01 -0.04 -0.04 0.02 69 6 0.01 0.03 0.06 -0.01 0.01 -0.01 -0.08 0.02 0.05 70 1 0.04 -0.07 -0.01 -0.01 0.02 0.00 -0.08 0.07 -0.04 71 1 -0.03 -0.11 0.05 0.01 0.01 -0.02 -0.01 -0.06 0.02 72 1 0.00 -0.06 -0.06 0.02 0.02 -0.03 0.00 0.00 -0.05 73 1 0.08 -0.04 0.15 0.00 0.01 0.00 -0.01 -0.01 0.10 74 1 -0.10 -0.23 -0.07 0.04 0.07 0.02 0.00 0.11 0.08 75 8 -0.13 -0.01 -0.17 0.04 -0.01 0.07 -0.02 0.02 0.16 76 8 0.02 -0.07 0.09 -0.01 0.01 -0.03 -0.03 0.05 -0.01 77 1 0.06 0.07 0.15 -0.02 -0.03 -0.04 -0.04 -0.01 -0.04 78 8 0.05 0.03 0.07 0.00 0.00 -0.01 0.00 0.01 0.07 79 1 0.07 0.10 0.07 0.00 0.01 0.00 0.01 0.06 0.07 80 8 0.02 -0.16 0.01 0.03 0.00 0.02 0.06 -0.24 0.11 81 1 0.01 -0.10 0.03 0.02 0.00 0.05 0.02 -0.16 0.18 82 6 -0.08 0.12 0.04 0.03 -0.06 -0.01 0.08 -0.06 -0.12 83 8 0.01 0.09 0.10 0.02 -0.03 -0.04 0.12 0.00 -0.16 84 8 -0.11 0.10 -0.03 0.03 -0.06 0.00 0.15 -0.03 -0.18 85 1 0.01 -0.11 -0.13 0.04 -0.24 -0.24 0.00 0.02 0.02 86 6 0.05 -0.12 0.01 -0.04 0.06 0.00 -0.12 0.15 -0.08 87 1 0.09 -0.14 -0.16 -0.06 0.07 0.07 -0.21 0.19 -0.01 88 1 0.05 -0.12 -0.01 -0.04 0.06 0.04 -0.16 0.10 0.10 89 1 0.03 -0.26 0.13 -0.04 0.13 -0.06 -0.18 0.28 -0.24 43 44 45 A A A Frequencies -- 262.0957 271.6048 273.9029 Red. masses -- 4.1033 3.5271 6.8993 Frc consts -- 0.1661 0.1533 0.3050 IR Inten -- 4.3424 6.9350 7.4526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.04 -0.05 -0.03 -0.04 0.03 0.00 0.00 2 6 -0.05 0.06 -0.02 0.00 -0.05 0.04 0.04 -0.05 0.02 3 6 -0.05 0.04 -0.02 0.00 -0.03 -0.02 0.03 -0.03 0.00 4 6 -0.07 0.07 0.02 -0.03 -0.08 -0.03 0.02 -0.04 -0.01 5 6 -0.12 0.11 -0.06 -0.05 -0.02 -0.05 0.03 -0.01 -0.01 6 1 -0.03 0.02 -0.11 0.01 -0.03 -0.02 0.03 -0.02 0.03 7 1 -0.04 0.14 0.07 -0.03 -0.08 -0.02 0.00 -0.07 -0.01 8 1 -0.16 0.14 -0.06 -0.10 -0.01 -0.07 -0.01 0.01 -0.02 9 1 -0.03 0.04 -0.04 0.01 -0.07 0.02 0.06 -0.07 0.01 10 8 0.02 0.09 0.00 0.04 -0.03 0.04 0.08 -0.01 0.03 11 8 -0.06 0.03 -0.01 0.03 -0.05 0.02 0.02 -0.07 0.03 12 8 0.08 0.05 0.05 0.11 0.21 -0.05 0.03 0.05 -0.03 13 1 0.07 0.09 0.14 0.10 0.15 0.03 0.03 0.02 -0.04 14 8 -0.01 -0.06 0.16 -0.08 -0.12 0.12 -0.02 -0.01 0.00 15 1 -0.13 -0.20 0.37 -0.26 -0.22 0.70 0.03 0.04 -0.10 16 6 0.03 -0.04 0.00 -0.02 0.00 -0.05 0.00 0.01 -0.02 17 8 0.04 -0.05 0.01 0.01 0.01 -0.03 -0.01 0.01 -0.01 18 8 0.02 -0.13 -0.06 0.05 0.02 -0.04 0.00 0.02 -0.02 19 6 0.13 -0.19 -0.13 -0.05 0.08 0.04 -0.05 0.06 0.04 20 1 0.14 -0.11 -0.28 -0.05 0.05 0.12 -0.04 0.04 0.10 21 1 0.14 -0.29 -0.05 -0.07 0.13 0.01 -0.06 0.10 0.02 22 1 0.17 -0.30 -0.16 -0.07 0.13 0.04 -0.06 0.10 0.04 23 6 -0.04 -0.03 0.00 0.03 0.03 0.01 -0.05 0.03 -0.04 24 6 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.11 -0.01 0.01 25 6 0.01 0.01 0.00 0.01 0.00 -0.01 -0.03 0.01 0.00 26 6 0.01 0.01 0.01 0.01 0.00 -0.03 -0.02 0.02 -0.01 27 6 -0.03 0.00 0.01 0.01 -0.01 -0.02 -0.03 -0.01 0.00 28 1 -0.04 -0.03 -0.01 0.02 0.04 0.01 -0.04 0.03 -0.03 29 1 0.00 -0.02 0.01 -0.01 0.01 -0.01 -0.05 0.02 0.00 30 1 0.00 0.00 0.01 0.02 0.00 -0.02 -0.08 -0.02 0.01 31 1 0.00 0.01 0.02 -0.02 -0.04 -0.04 -0.10 -0.02 0.00 32 1 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.13 -0.04 -0.01 33 8 -0.02 -0.02 0.00 0.04 0.03 0.00 -0.07 0.02 -0.03 34 8 -0.02 0.01 0.01 0.03 -0.03 0.00 -0.12 0.03 0.05 35 8 0.04 0.02 0.05 0.02 0.00 -0.01 0.12 -0.06 0.03 36 1 0.04 0.00 0.07 0.02 -0.01 0.00 0.09 -0.07 0.10 37 8 0.08 0.02 0.06 -0.04 -0.02 -0.08 0.12 -0.02 0.05 38 1 -0.07 0.11 0.15 0.12 -0.12 -0.18 -0.01 0.05 0.15 39 6 -0.02 -0.03 -0.02 0.01 0.03 0.04 -0.03 0.00 -0.04 40 8 0.00 -0.02 -0.04 -0.01 0.02 0.02 -0.01 0.03 0.03 41 8 0.01 -0.02 -0.05 -0.04 0.03 0.08 0.00 -0.06 -0.07 42 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.11 0.02 0.04 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 0.02 44 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.00 -0.05 45 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.05 -0.04 -0.04 46 6 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.12 -0.01 0.04 47 1 -0.02 0.01 0.00 0.03 0.00 0.00 -0.11 0.06 0.03 48 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.13 0.02 -0.03 49 1 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.10 -0.03 -0.02 50 1 -0.01 0.01 0.02 0.00 -0.03 0.00 -0.13 -0.03 0.06 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.09 0.02 52 8 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.06 0.03 53 8 0.01 0.01 0.00 0.00 -0.02 0.00 -0.02 0.08 0.07 54 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.11 0.03 -0.02 55 1 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.11 0.08 0.09 56 8 0.01 0.06 -0.02 -0.03 -0.04 -0.01 0.09 0.00 -0.01 57 1 0.06 0.09 0.03 -0.04 -0.06 -0.02 0.11 0.03 0.02 58 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.04 -0.03 -0.03 59 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.03 -0.05 60 8 0.01 -0.02 0.00 -0.01 0.03 0.00 -0.01 -0.05 -0.05 61 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.02 0.05 62 1 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.02 0.04 0.06 63 1 -0.01 -0.02 0.01 0.02 0.03 -0.01 -0.01 -0.08 0.09 64 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.07 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.11 67 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.10 -0.11 68 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 0.08 -0.08 69 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.07 0.01 70 1 0.01 0.00 0.00 0.00 0.00 0.00 0.09 -0.09 0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.10 -0.09 72 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.06 0.03 -0.09 73 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.11 0.09 -0.01 74 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.10 -0.08 -0.16 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 -0.10 76 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.11 0.00 77 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.03 0.05 78 8 0.00 0.01 0.00 0.00 -0.02 -0.01 0.03 0.19 0.00 79 1 0.00 0.01 0.00 0.02 -0.03 -0.01 -0.05 0.25 -0.04 80 8 0.00 -0.01 0.00 0.00 0.03 0.00 0.06 0.00 -0.09 81 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.05 0.06 -0.09 82 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.08 83 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.06 0.08 84 8 -0.01 0.00 0.01 0.00 0.00 0.01 -0.05 -0.07 0.14 85 1 -0.02 -0.02 -0.02 0.02 0.02 0.00 -0.04 0.06 0.04 86 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.04 0.09 87 1 0.01 0.00 0.01 0.00 0.00 0.00 0.07 -0.05 0.13 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.04 89 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.05 -0.04 0.10 46 47 48 A A A Frequencies -- 281.0051 288.1524 293.4037 Red. masses -- 6.2102 7.0206 6.4193 Frc consts -- 0.2889 0.3435 0.3256 IR Inten -- 8.5277 5.2548 2.0501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.05 0.01 0.00 0.02 -0.02 0.00 2 6 -0.02 0.02 -0.01 -0.03 0.05 -0.01 0.01 -0.02 0.00 3 6 -0.01 0.01 0.00 -0.03 0.04 0.00 0.01 -0.02 0.00 4 6 -0.01 0.01 0.00 -0.01 0.05 0.01 0.00 -0.03 -0.01 5 6 -0.02 0.00 0.00 -0.03 0.01 0.02 0.00 -0.02 -0.01 6 1 -0.01 0.01 -0.01 -0.02 0.04 -0.02 0.01 -0.02 0.01 7 1 0.00 0.02 0.00 0.01 0.09 0.01 -0.01 -0.05 -0.01 8 1 0.00 -0.01 0.01 0.04 -0.01 0.04 -0.03 -0.01 -0.03 9 1 -0.02 0.03 0.00 -0.02 0.07 0.01 -0.01 -0.02 -0.01 10 8 -0.04 0.00 -0.01 -0.12 0.02 -0.05 0.06 -0.02 0.03 11 8 0.00 0.03 -0.01 -0.02 0.05 0.01 0.02 0.00 -0.03 12 8 -0.01 -0.01 0.01 -0.04 -0.04 0.03 0.01 0.02 -0.01 13 1 -0.01 -0.01 0.02 -0.04 -0.04 0.04 0.01 0.02 -0.02 14 8 0.01 0.00 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 15 1 -0.04 -0.04 0.13 -0.03 -0.03 0.14 -0.04 -0.02 0.08 16 6 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.00 0.00 -0.02 17 8 0.01 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.02 18 8 0.00 -0.01 0.01 0.00 -0.02 0.02 0.01 0.02 -0.01 19 6 0.02 -0.02 -0.01 0.06 -0.08 -0.05 -0.04 0.05 0.03 20 1 0.01 -0.01 -0.03 0.05 -0.05 -0.13 -0.03 0.03 0.08 21 1 0.02 -0.03 -0.01 0.08 -0.13 -0.02 -0.05 0.09 0.01 22 1 0.02 -0.03 -0.01 0.08 -0.12 -0.05 -0.05 0.08 0.03 23 6 0.03 -0.01 0.02 0.09 -0.02 0.03 -0.04 0.01 0.01 24 6 0.07 0.01 -0.01 0.10 0.03 0.01 0.03 -0.02 -0.05 25 6 0.02 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.01 26 6 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.01 0.02 27 6 0.02 0.01 0.00 0.05 -0.02 0.01 -0.01 0.03 0.00 28 1 0.03 -0.01 0.02 0.02 0.02 -0.02 0.02 -0.01 0.07 29 1 0.03 -0.01 0.00 0.03 0.02 -0.02 0.03 -0.06 0.02 30 1 0.05 0.01 0.00 0.05 0.00 -0.03 0.02 0.02 0.04 31 1 0.05 0.01 0.00 0.10 -0.03 0.00 -0.02 0.04 0.02 32 1 0.10 0.02 0.00 0.12 0.01 0.00 0.19 -0.02 -0.01 33 8 0.05 -0.01 0.01 0.21 0.04 -0.02 -0.13 -0.06 0.03 34 8 0.07 0.00 -0.05 0.08 0.08 -0.03 0.01 0.13 -0.21 35 8 -0.06 0.02 -0.02 -0.06 -0.02 -0.06 0.07 -0.05 0.03 36 1 -0.04 0.03 -0.06 -0.08 0.03 -0.09 0.04 -0.03 0.07 37 8 -0.07 0.00 -0.03 -0.12 0.00 -0.06 0.01 0.00 0.02 38 1 0.03 -0.05 -0.11 -0.01 -0.04 -0.17 0.06 -0.04 0.00 39 6 0.02 0.00 0.03 0.07 0.00 0.06 -0.03 0.02 0.01 40 8 0.01 -0.01 0.00 0.02 -0.06 -0.02 0.00 0.05 0.05 41 8 0.00 0.04 0.05 0.01 0.10 0.12 -0.01 -0.02 -0.01 42 6 0.05 -0.01 0.00 -0.02 -0.02 -0.03 0.01 -0.03 -0.05 43 6 0.01 -0.06 0.00 -0.10 0.07 0.05 -0.01 0.00 0.02 44 6 0.03 -0.01 0.05 -0.04 0.05 -0.02 0.03 0.08 0.08 45 6 0.03 0.03 0.02 -0.02 0.03 -0.04 0.07 0.17 0.04 46 6 0.07 0.01 -0.05 0.02 0.01 -0.09 0.07 0.11 -0.14 47 1 0.10 -0.03 0.03 0.06 -0.06 0.02 0.06 -0.12 -0.02 48 1 0.08 -0.02 0.05 -0.04 0.05 -0.04 0.19 0.05 0.03 49 1 0.07 0.04 0.01 -0.06 0.08 0.01 0.13 0.22 0.04 50 1 0.08 0.02 -0.06 -0.02 0.02 -0.06 0.14 0.22 -0.22 51 1 0.10 -0.08 -0.01 -0.14 0.07 0.05 0.00 -0.06 0.05 52 8 -0.01 -0.01 0.04 -0.12 0.06 0.03 -0.02 -0.01 -0.03 53 8 -0.05 -0.12 -0.08 -0.08 0.08 0.06 -0.03 0.03 -0.02 54 8 -0.02 -0.03 0.04 0.02 -0.01 0.01 -0.16 -0.01 0.06 55 1 -0.02 -0.12 0.03 0.03 -0.07 0.07 -0.16 -0.21 -0.05 56 8 -0.04 -0.01 0.01 0.03 -0.11 0.07 -0.02 0.18 0.01 57 1 -0.07 -0.04 -0.03 -0.13 -0.22 -0.09 0.06 0.19 0.05 58 6 0.01 0.01 0.01 -0.05 -0.05 -0.02 0.04 -0.09 0.05 59 8 0.00 0.01 0.01 -0.03 -0.05 -0.03 0.05 -0.12 0.05 60 8 0.00 0.03 0.01 -0.04 -0.09 0.00 0.08 -0.20 0.07 61 6 0.00 0.01 -0.01 0.00 -0.05 0.04 -0.08 -0.11 -0.01 62 1 0.00 0.00 -0.01 0.03 0.00 0.04 -0.13 -0.20 0.00 63 1 0.01 0.02 -0.01 0.01 -0.09 0.06 -0.11 -0.09 -0.03 64 1 0.00 0.00 -0.02 0.01 -0.07 0.06 -0.09 -0.03 -0.04 65 6 0.02 0.00 0.01 -0.02 -0.04 0.00 -0.02 -0.01 0.01 66 6 0.03 0.05 -0.04 0.01 -0.05 -0.08 -0.01 -0.01 -0.02 67 6 0.01 0.14 -0.08 -0.03 0.00 -0.08 -0.02 -0.01 -0.02 68 6 0.00 0.07 -0.07 0.00 0.03 -0.07 -0.02 0.00 -0.03 69 6 -0.06 0.03 -0.06 -0.03 0.03 -0.02 -0.03 0.00 -0.03 70 1 -0.03 0.02 0.04 -0.01 -0.07 0.03 -0.02 -0.01 0.02 71 1 0.02 0.14 -0.10 -0.03 -0.04 -0.04 -0.02 -0.04 -0.01 72 1 0.01 0.09 -0.09 0.03 0.01 -0.13 0.00 0.01 -0.07 73 1 -0.10 0.11 -0.15 0.03 0.00 0.01 -0.02 -0.01 -0.01 74 1 0.07 0.10 -0.05 0.06 -0.10 -0.13 0.01 -0.02 -0.03 75 8 0.07 0.02 0.00 -0.03 -0.05 -0.02 -0.02 -0.01 0.01 76 8 -0.11 -0.04 -0.02 0.08 -0.03 0.01 0.03 0.01 0.00 77 1 -0.14 -0.04 0.00 0.08 0.05 0.05 0.03 0.03 0.02 78 8 -0.07 0.28 0.15 0.07 0.03 -0.10 0.02 0.01 -0.02 79 1 -0.23 0.47 0.07 0.21 0.03 -0.04 0.07 0.02 0.00 80 8 0.04 -0.31 -0.06 0.06 0.19 0.00 0.03 0.05 0.02 81 1 0.03 -0.24 -0.05 0.03 0.18 0.06 0.01 0.00 0.06 82 6 0.01 -0.02 0.02 0.02 -0.06 0.05 0.00 -0.02 0.02 83 8 -0.03 -0.03 0.01 0.02 -0.06 0.04 0.01 -0.02 0.02 84 8 -0.01 -0.03 0.04 0.01 -0.07 0.08 0.00 -0.02 0.01 85 1 0.03 -0.03 -0.02 0.10 -0.10 -0.07 -0.06 0.07 0.08 86 6 0.01 0.00 0.02 -0.01 0.01 0.09 -0.01 0.01 0.04 87 1 0.02 -0.01 0.06 -0.02 0.01 0.14 -0.02 0.01 0.06 88 1 0.02 0.01 -0.01 -0.02 0.02 0.12 -0.01 0.01 0.05 89 1 0.03 0.01 0.02 -0.03 0.06 0.03 -0.02 0.03 0.01 49 50 51 A A A Frequencies -- 305.7553 309.0480 317.7648 Red. masses -- 1.7278 4.4639 4.2510 Frc consts -- 0.0952 0.2512 0.2529 IR Inten -- 78.9618 3.9457 23.3047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.02 0.00 -0.01 0.00 0.01 0.01 2 6 0.00 0.02 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 0.03 -0.03 0.00 0.01 0.01 0.00 0.01 -0.02 4 6 0.00 0.03 -0.03 0.00 0.01 0.01 0.00 0.02 -0.01 5 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 6 1 -0.01 0.02 -0.05 0.00 0.02 0.02 0.00 0.01 -0.03 7 1 0.02 0.06 -0.06 0.00 0.02 0.01 0.01 0.03 -0.02 8 1 -0.02 -0.04 -0.02 0.01 0.00 0.01 0.02 0.00 0.00 9 1 -0.04 0.07 0.01 0.02 0.01 0.01 0.02 0.00 0.01 10 8 0.04 -0.03 0.05 -0.02 0.00 -0.01 0.00 0.00 -0.01 11 8 0.01 0.03 -0.08 0.00 0.01 0.03 -0.01 -0.03 0.01 12 8 -0.02 -0.09 0.01 -0.02 -0.01 0.01 0.00 -0.02 0.00 13 1 -0.02 -0.05 0.02 -0.02 -0.02 0.00 0.00 -0.03 0.01 14 8 0.05 0.01 -0.08 0.01 0.01 -0.01 0.02 0.01 -0.02 15 1 -0.26 -0.18 0.88 -0.04 -0.02 0.16 -0.03 -0.02 0.12 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.03 0.02 0.01 -0.01 0.00 -0.01 0.01 0.02 19 6 -0.02 0.04 0.02 0.01 -0.01 -0.01 0.01 -0.01 0.00 20 1 -0.01 0.02 0.06 0.01 -0.01 -0.02 0.00 -0.01 -0.02 21 1 -0.04 0.06 0.01 0.01 -0.02 0.00 0.02 -0.03 0.00 22 1 -0.03 0.05 0.02 0.01 -0.02 -0.01 0.01 -0.02 0.00 23 6 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.02 25 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 26 6 0.00 0.00 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 27 6 0.01 0.02 0.01 0.02 0.00 0.00 -0.01 -0.03 -0.01 28 1 0.01 -0.02 -0.01 0.01 0.01 -0.01 -0.03 0.02 -0.02 29 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.05 0.01 -0.01 30 1 0.00 0.00 0.02 0.01 0.00 -0.01 -0.03 -0.01 -0.04 31 1 0.04 0.05 0.04 0.02 -0.01 -0.01 -0.02 -0.05 -0.03 32 1 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.06 0.00 0.00 33 8 0.00 -0.01 0.00 0.05 0.01 -0.01 0.04 0.02 -0.02 34 8 0.00 0.00 0.01 -0.01 0.04 -0.02 -0.03 -0.01 0.04 35 8 -0.02 0.00 -0.01 0.01 -0.02 0.00 0.03 0.00 0.01 36 1 -0.02 0.01 -0.02 0.00 -0.01 0.01 0.02 -0.02 0.04 37 8 0.02 0.03 0.08 -0.01 0.00 -0.02 0.03 0.00 -0.01 38 1 -0.06 0.07 0.14 0.01 -0.01 -0.04 -0.05 0.05 0.03 39 6 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 40 8 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 -0.02 -0.01 0.00 0.02 0.03 -0.01 0.02 0.02 42 6 0.00 0.00 0.01 -0.05 0.00 -0.02 -0.05 0.03 -0.08 43 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 -0.03 0.00 44 6 0.00 0.00 -0.01 -0.02 0.03 -0.04 -0.01 -0.02 0.01 45 6 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.03 -0.02 -0.01 46 6 0.00 0.00 0.01 -0.04 0.02 -0.05 -0.08 0.00 0.01 47 1 -0.01 0.01 0.00 -0.03 -0.02 -0.01 -0.11 0.06 -0.11 48 1 -0.01 0.00 0.00 -0.02 0.04 -0.05 -0.04 -0.01 0.02 49 1 -0.01 -0.01 0.00 -0.04 0.05 0.01 -0.02 -0.01 0.00 50 1 -0.01 -0.01 0.01 -0.06 0.04 -0.04 -0.13 0.02 0.03 51 1 0.00 0.01 0.00 -0.09 0.08 0.00 -0.03 -0.07 0.02 52 8 0.00 0.00 0.00 -0.10 0.08 -0.01 -0.03 -0.02 -0.10 53 8 0.00 0.00 0.00 0.04 -0.02 0.14 -0.01 -0.02 0.00 54 8 0.01 0.00 0.00 -0.11 0.06 -0.07 0.09 -0.04 0.04 55 1 0.01 0.01 0.00 -0.12 0.13 -0.16 0.09 -0.05 0.12 56 8 0.01 0.00 0.00 -0.03 -0.02 0.02 -0.02 -0.04 0.01 57 1 0.00 0.00 0.00 -0.03 -0.05 -0.01 -0.02 -0.06 -0.01 58 6 -0.01 0.00 0.00 -0.02 -0.04 0.00 0.08 0.04 0.05 59 8 0.00 0.00 -0.01 0.01 -0.03 0.00 0.11 0.12 0.08 60 8 -0.01 0.01 -0.01 0.00 -0.11 0.02 0.10 -0.15 0.16 61 6 0.01 0.00 0.01 -0.03 -0.03 -0.01 -0.13 0.14 -0.21 62 1 0.01 0.01 0.01 -0.04 -0.05 -0.01 -0.28 -0.15 -0.23 63 1 0.01 -0.01 0.01 -0.05 -0.03 -0.01 -0.18 0.31 -0.33 64 1 0.01 0.00 0.01 -0.03 0.00 -0.01 -0.17 0.28 -0.33 65 6 0.00 0.00 0.00 0.07 0.01 -0.02 -0.01 0.00 0.00 66 6 0.00 0.00 0.00 0.07 0.00 0.06 -0.01 0.00 -0.01 67 6 0.00 0.00 0.00 0.11 0.03 0.09 -0.01 0.01 -0.01 68 6 0.00 0.00 0.00 0.10 0.00 0.11 0.00 0.01 0.00 69 6 0.00 0.00 0.00 0.11 0.01 0.09 -0.01 0.00 -0.01 70 1 0.00 0.00 0.00 0.10 0.02 -0.07 -0.01 0.00 0.01 71 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.01 0.01 0.00 72 1 0.00 0.00 0.00 0.03 0.00 0.23 0.00 0.01 -0.01 73 1 0.00 0.00 0.00 0.14 0.03 0.07 -0.02 0.01 -0.01 74 1 0.00 0.00 0.00 0.00 0.04 0.11 0.00 -0.01 -0.02 75 8 0.00 0.00 0.00 0.11 0.01 -0.05 -0.01 0.00 -0.01 76 8 0.00 0.00 0.00 -0.06 -0.06 -0.04 0.00 0.00 0.01 77 1 0.00 0.00 0.00 -0.11 -0.18 -0.10 -0.01 0.01 0.02 78 8 0.00 0.00 0.00 -0.06 -0.07 0.05 0.01 0.02 -0.02 79 1 0.01 0.00 0.00 -0.41 -0.26 -0.10 -0.01 -0.01 -0.02 80 8 0.00 0.00 0.00 -0.05 -0.07 -0.05 0.01 0.00 0.01 81 1 0.00 0.01 0.00 0.01 0.01 -0.18 0.01 -0.07 0.01 82 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 -0.01 0.00 83 8 0.00 0.00 0.00 -0.02 0.07 -0.05 0.00 -0.01 0.00 84 8 0.00 0.00 0.00 -0.02 0.06 0.04 0.01 -0.01 0.00 85 1 0.00 -0.02 -0.02 0.02 -0.03 -0.01 -0.01 -0.02 0.00 86 6 0.00 0.00 0.00 0.05 -0.05 -0.12 0.00 0.01 0.01 87 1 0.00 0.00 0.00 0.08 -0.07 -0.22 -0.01 0.01 0.03 88 1 0.00 0.00 0.00 0.06 -0.06 -0.18 -0.01 0.00 0.02 89 1 0.00 0.00 0.00 0.06 -0.15 -0.02 0.00 0.02 0.00 52 53 54 A A A Frequencies -- 322.0603 325.5684 329.5199 Red. masses -- 5.0541 4.0363 5.4864 Frc consts -- 0.3089 0.2521 0.3510 IR Inten -- 8.3065 12.6770 9.9421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.08 -0.03 -0.06 -0.03 0.01 0.01 0.01 2 6 0.07 0.01 0.11 -0.03 0.06 -0.01 0.00 -0.01 0.00 3 6 0.04 0.03 0.18 0.00 -0.03 0.06 0.00 0.00 -0.02 4 6 0.04 -0.02 0.10 -0.01 -0.08 0.04 0.00 0.01 -0.01 5 6 -0.03 -0.01 0.03 -0.02 -0.06 0.01 0.00 0.01 0.00 6 1 0.02 0.05 0.29 -0.03 -0.07 0.10 0.01 0.01 -0.03 7 1 0.02 -0.06 0.12 -0.04 -0.13 0.05 0.00 0.02 -0.01 8 1 -0.03 0.05 0.09 -0.09 -0.03 0.00 0.01 0.00 -0.01 9 1 0.12 -0.05 0.07 -0.19 0.07 -0.05 0.02 -0.01 0.00 10 8 -0.03 0.03 0.00 0.02 -0.02 0.05 0.00 0.00 -0.01 11 8 0.04 0.04 0.21 0.05 0.16 -0.15 -0.01 -0.02 0.01 12 8 -0.11 0.02 0.13 0.00 0.06 0.04 0.01 -0.01 -0.02 13 1 -0.10 -0.06 0.04 0.01 0.12 0.02 0.00 -0.02 -0.01 14 8 0.04 0.08 -0.09 -0.09 -0.05 0.09 0.01 0.00 0.00 15 1 -0.10 0.05 0.49 0.13 0.11 -0.53 -0.01 -0.02 0.04 16 6 0.00 -0.02 -0.11 -0.01 -0.04 -0.07 0.00 0.01 0.02 17 8 0.04 -0.02 -0.06 0.03 -0.03 -0.08 -0.01 0.01 0.02 18 8 0.10 -0.10 -0.16 0.05 -0.02 -0.06 -0.01 0.01 0.02 19 6 0.00 0.02 -0.03 -0.03 0.08 0.01 0.01 -0.01 0.00 20 1 0.01 0.01 0.02 -0.01 0.05 0.13 0.00 -0.01 -0.02 21 1 -0.03 0.05 -0.04 -0.08 0.15 -0.02 0.01 -0.03 0.01 22 1 -0.01 0.03 -0.04 -0.05 0.11 0.01 0.01 -0.02 0.00 23 6 0.00 0.00 -0.03 0.04 -0.02 0.00 0.00 0.00 0.00 24 6 -0.03 0.00 -0.01 0.01 -0.01 0.02 0.01 0.00 -0.01 25 6 0.00 0.01 0.02 0.01 -0.01 0.04 0.01 0.00 -0.01 26 6 0.02 0.02 0.02 0.01 0.01 0.08 0.00 0.00 -0.01 27 6 0.05 0.05 0.02 0.07 0.10 0.01 -0.01 -0.01 0.00 28 1 0.04 -0.03 -0.02 0.10 -0.09 -0.04 -0.01 0.01 0.01 29 1 0.06 0.02 0.01 0.09 0.02 0.03 0.00 -0.01 0.00 30 1 0.00 0.01 0.05 0.04 0.03 0.08 0.01 0.00 -0.01 31 1 -0.02 0.01 -0.01 0.17 0.19 0.09 -0.02 -0.02 -0.01 32 1 -0.05 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 33 8 -0.07 -0.02 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 34 8 -0.04 -0.01 0.00 0.01 0.01 0.03 0.01 -0.02 0.00 35 8 -0.05 0.00 -0.03 -0.11 -0.01 -0.04 0.01 0.01 0.00 36 1 -0.06 0.04 -0.07 -0.10 0.05 -0.11 0.01 0.00 0.01 37 8 -0.06 -0.06 -0.10 0.01 0.04 0.10 0.00 0.00 -0.01 38 1 0.28 -0.26 -0.32 -0.20 0.20 0.19 0.03 -0.03 -0.03 39 6 -0.01 -0.02 -0.05 0.00 -0.05 -0.02 0.00 0.01 0.00 40 8 0.00 -0.01 -0.01 0.00 -0.07 -0.09 0.00 0.01 0.02 41 8 0.03 -0.05 -0.08 0.01 -0.03 -0.03 0.00 0.00 0.01 42 6 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 43 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.02 -0.03 -0.01 44 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 45 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 46 6 -0.02 0.01 0.02 -0.01 0.01 0.01 0.01 0.00 0.00 47 1 -0.03 0.02 -0.01 -0.02 0.01 -0.01 0.02 0.00 0.01 48 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 49 1 0.00 0.00 0.01 -0.01 0.01 0.01 0.02 -0.01 0.00 50 1 -0.01 0.02 0.01 -0.04 0.01 0.02 0.01 0.00 0.00 51 1 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.02 52 8 0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.01 53 8 0.01 0.00 -0.01 0.00 -0.01 0.02 0.03 -0.08 0.05 54 8 0.02 0.00 0.00 0.01 0.00 -0.01 -0.07 0.04 -0.05 55 1 0.02 0.01 0.01 0.01 0.02 -0.01 -0.08 0.08 -0.13 56 8 0.03 0.03 0.01 0.03 -0.02 0.02 -0.02 0.02 -0.01 57 1 0.02 0.05 0.02 -0.05 -0.03 -0.02 0.03 0.03 0.02 58 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 59 8 0.01 0.00 0.01 0.02 0.01 0.01 0.00 0.00 0.00 60 8 0.02 -0.01 0.01 0.01 -0.04 0.03 0.00 0.02 -0.01 61 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.01 0.00 0.01 62 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.03 0.01 0.00 0.01 63 1 -0.02 0.02 -0.02 -0.03 0.04 -0.05 0.01 -0.01 0.01 64 1 -0.01 0.02 -0.02 -0.03 0.04 -0.05 0.01 -0.01 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 66 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.05 -0.03 67 6 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 0.13 -0.03 68 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.02 0.10 69 6 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.02 0.07 70 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.00 71 1 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.04 0.12 0.06 72 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.01 0.15 73 1 -0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.07 0.01 74 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.05 -0.02 -0.11 75 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.06 76 8 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.13 -0.08 0.27 77 1 -0.01 0.02 0.03 -0.04 -0.01 0.03 -0.43 -0.01 0.37 78 8 0.01 0.01 -0.01 0.02 0.01 -0.03 0.17 0.04 -0.28 79 1 0.04 0.01 0.00 0.00 -0.04 -0.03 0.35 -0.19 -0.19 80 8 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.07 -0.08 0.03 81 1 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.04 -0.07 -0.03 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 83 8 0.00 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.05 0.00 84 8 0.00 0.00 -0.02 0.01 0.00 -0.01 0.05 -0.01 -0.11 85 1 -0.03 -0.01 0.00 0.03 -0.11 -0.10 -0.01 0.02 0.02 86 6 -0.01 0.01 0.02 0.00 0.01 0.01 -0.03 0.05 0.05 87 1 -0.01 0.01 0.03 -0.01 0.01 0.01 -0.06 0.06 0.12 88 1 -0.01 0.01 0.03 -0.01 0.01 0.01 -0.04 0.05 0.10 89 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.05 0.11 -0.02 55 56 57 A A A Frequencies -- 339.8878 348.8442 360.7012 Red. masses -- 4.1939 4.9744 5.0092 Frc consts -- 0.2855 0.3567 0.3840 IR Inten -- 5.3071 22.7570 13.7560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.01 -0.02 -0.10 0.00 -0.02 2 6 0.00 0.00 0.00 -0.08 0.04 0.01 0.08 -0.03 0.00 3 6 0.00 0.00 0.01 -0.10 0.04 0.10 0.09 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.01 0.04 0.04 -0.01 0.01 5 6 0.00 0.00 0.00 0.06 -0.03 0.04 -0.05 0.00 -0.01 6 1 -0.01 0.00 0.01 -0.11 -0.02 0.06 0.09 0.01 0.04 7 1 0.00 0.00 0.00 0.02 0.03 -0.04 0.01 -0.04 0.07 8 1 0.00 0.00 0.01 0.06 0.02 0.08 -0.06 -0.03 -0.04 9 1 -0.01 0.00 0.00 -0.08 0.03 0.00 0.06 -0.01 0.02 10 8 0.00 0.00 0.00 0.05 0.05 0.07 -0.04 -0.04 -0.03 11 8 0.00 0.00 0.00 -0.10 -0.07 -0.07 0.08 0.05 0.05 12 8 0.00 0.00 0.01 0.00 0.00 0.19 -0.02 0.02 -0.10 13 1 0.00 0.01 0.01 -0.01 0.10 0.26 -0.01 -0.07 -0.18 14 8 0.00 0.00 0.00 0.03 0.03 -0.07 -0.01 0.03 0.04 15 1 0.00 0.01 -0.01 0.05 0.04 -0.13 -0.03 0.05 0.17 16 6 0.00 0.00 -0.01 0.03 -0.03 -0.10 -0.05 0.01 0.04 17 8 0.00 0.00 -0.01 0.03 -0.04 -0.11 0.00 0.03 0.06 18 8 0.01 -0.01 -0.01 0.06 -0.07 -0.12 0.00 0.02 0.04 19 6 0.00 0.01 0.00 -0.04 0.08 -0.01 0.03 -0.05 0.00 20 1 0.00 0.00 0.01 0.00 0.05 0.12 0.00 -0.04 -0.09 21 1 -0.01 0.01 0.00 -0.10 0.17 -0.05 0.07 -0.12 0.03 22 1 0.00 0.01 0.00 -0.06 0.12 -0.02 0.04 -0.08 0.00 23 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.05 0.01 -0.02 24 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.08 0.02 0.02 25 6 0.00 0.00 0.00 -0.06 -0.02 -0.03 -0.07 0.01 0.07 26 6 0.00 0.00 0.00 -0.05 -0.02 -0.09 -0.02 0.04 0.02 27 6 0.00 0.00 0.00 -0.08 -0.10 -0.04 0.07 0.06 0.00 28 1 0.00 0.00 0.00 -0.10 0.06 0.02 0.09 -0.03 -0.04 29 1 -0.01 0.00 0.00 -0.17 -0.04 -0.02 -0.06 0.03 0.06 30 1 -0.01 0.00 0.00 -0.07 -0.03 -0.12 -0.08 0.01 0.01 31 1 0.00 0.00 0.00 -0.06 -0.13 -0.07 0.05 0.06 0.00 32 1 0.01 0.00 0.00 0.04 -0.03 -0.01 0.04 -0.05 0.02 33 8 0.00 0.00 0.00 0.08 0.03 -0.02 -0.02 0.03 0.02 34 8 0.00 0.02 0.00 -0.01 0.12 -0.04 -0.09 0.27 -0.06 35 8 0.01 -0.01 0.00 0.10 -0.04 0.06 0.04 -0.11 0.03 36 1 0.00 -0.01 0.01 0.11 -0.13 0.14 0.06 -0.13 0.02 37 8 0.00 0.00 0.00 0.07 0.01 0.01 0.05 -0.01 0.00 38 1 -0.01 0.01 0.01 -0.36 0.30 0.24 -0.21 0.21 0.09 39 6 0.00 0.00 0.00 0.02 0.02 0.05 0.01 -0.02 -0.03 40 8 0.00 0.00 0.00 0.01 0.02 0.04 0.00 -0.05 -0.06 41 8 0.00 0.00 0.00 -0.01 0.07 0.09 0.01 -0.03 -0.03 42 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.01 0.01 0.04 43 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.04 -0.02 -0.01 44 6 -0.01 0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 45 6 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.03 46 6 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.04 47 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.00 0.02 48 1 -0.02 0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 0.03 49 1 -0.01 0.00 0.00 0.02 0.00 -0.03 0.04 0.02 -0.04 50 1 0.00 -0.01 0.00 0.03 -0.04 -0.03 0.02 -0.05 -0.05 51 1 0.00 -0.01 0.01 0.03 -0.02 0.00 0.06 -0.04 -0.01 52 8 0.02 -0.01 -0.01 0.03 -0.02 0.00 0.06 -0.03 -0.01 53 8 -0.03 0.06 -0.05 0.01 -0.01 -0.02 0.03 0.00 -0.05 54 8 0.05 -0.03 0.04 -0.02 0.00 0.01 0.00 -0.02 0.02 55 1 0.06 -0.08 0.10 -0.03 -0.01 -0.01 0.00 -0.02 0.01 56 8 0.01 -0.01 0.01 -0.08 -0.09 -0.01 -0.11 -0.17 0.01 57 1 -0.02 -0.02 -0.01 -0.16 -0.16 -0.10 -0.45 -0.30 -0.23 58 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.02 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 60 8 0.00 0.01 0.00 0.00 0.06 -0.02 0.03 0.07 -0.02 61 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.01 0.02 62 1 0.00 0.00 0.00 0.02 0.01 0.02 0.00 0.00 0.03 63 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 -0.03 0.03 64 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.01 0.02 65 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.02 0.01 66 6 0.03 0.02 0.04 -0.01 0.00 0.00 0.00 0.01 0.01 67 6 -0.04 -0.01 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 68 6 -0.05 -0.01 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 69 6 -0.04 -0.01 -0.05 0.01 -0.01 0.00 0.01 -0.01 -0.02 70 1 -0.05 0.05 -0.02 0.01 0.00 0.01 0.01 0.02 0.01 71 1 -0.01 -0.08 -0.06 0.00 0.00 0.01 0.00 -0.02 0.00 72 1 -0.02 0.00 -0.10 0.00 0.00 0.01 -0.01 0.00 0.00 73 1 -0.03 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 74 1 0.13 0.13 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 75 8 0.06 -0.02 0.19 0.00 0.01 -0.01 0.01 0.01 0.00 76 8 -0.08 -0.06 0.08 -0.01 0.00 0.01 -0.02 0.00 0.01 77 1 -0.30 -0.12 0.09 -0.01 0.01 0.01 -0.03 0.00 0.02 78 8 0.07 -0.01 -0.10 0.00 -0.01 0.00 -0.01 -0.03 0.00 79 1 0.43 0.10 0.05 0.03 0.00 0.01 0.16 0.08 0.07 80 8 0.03 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 81 1 -0.01 -0.03 0.10 0.00 -0.01 -0.01 0.00 -0.03 -0.01 82 6 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 83 8 -0.05 0.11 -0.10 0.00 -0.01 0.01 -0.01 -0.01 0.02 84 8 -0.06 0.02 0.20 0.00 0.00 -0.03 -0.01 0.01 -0.04 85 1 0.00 0.00 0.00 0.02 0.03 0.03 0.03 -0.08 -0.08 86 6 0.07 -0.08 -0.22 -0.01 0.01 0.02 0.00 0.01 0.03 87 1 0.13 -0.11 -0.37 -0.01 0.01 0.04 -0.01 0.01 0.05 88 1 0.09 -0.10 -0.32 -0.01 0.01 0.03 0.00 0.01 0.03 89 1 0.11 -0.23 -0.05 -0.01 0.02 0.01 0.00 0.02 0.02 58 59 60 A A A Frequencies -- 376.4045 377.7438 383.5579 Red. masses -- 2.6384 1.4027 3.6494 Frc consts -- 0.2202 0.1179 0.3163 IR Inten -- 20.2239 95.2840 21.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.00 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.01 7 1 -0.04 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.03 0.04 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.01 0.02 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 14 8 -0.01 -0.06 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.01 -0.11 -0.11 0.00 -0.02 -0.02 0.00 0.01 0.01 16 6 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 8 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 21 1 -0.04 0.06 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 22 1 -0.02 0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 23 6 -0.05 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.03 0.08 0.05 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.03 0.06 0.04 0.01 0.00 0.00 -0.01 0.00 0.00 26 6 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 27 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.06 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.03 0.11 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 30 1 -0.03 -0.02 0.09 0.00 0.00 0.01 -0.01 0.00 0.00 31 1 -0.04 0.04 0.07 0.00 0.00 0.01 0.00 0.00 0.00 32 1 0.05 0.08 0.05 -0.01 0.01 0.00 0.01 0.00 0.00 33 8 0.00 0.07 0.04 0.01 0.00 0.00 -0.01 0.00 0.00 34 8 0.04 0.08 0.02 0.00 -0.02 0.01 0.00 0.03 -0.01 35 8 0.10 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 36 1 0.09 -0.01 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 37 8 -0.07 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.59 -0.54 -0.23 0.07 -0.07 -0.03 -0.05 0.04 0.02 39 6 -0.03 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.02 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 43 6 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.04 0.03 44 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 45 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 46 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 47 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 48 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.06 0.03 49 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.03 -0.02 50 1 -0.02 -0.03 0.02 -0.02 0.01 0.00 0.03 -0.04 -0.01 51 1 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.07 0.00 0.02 52 8 0.01 -0.02 0.00 -0.02 0.02 0.01 0.01 -0.06 0.03 53 8 -0.01 0.00 0.00 0.01 -0.01 0.02 0.02 -0.04 0.10 54 8 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.09 0.06 -0.06 55 1 -0.02 -0.01 0.00 -0.01 0.04 -0.03 -0.10 0.09 -0.14 56 8 -0.03 -0.06 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 57 1 -0.12 -0.11 -0.07 0.03 0.01 0.01 -0.02 0.00 -0.03 58 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 59 8 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.01 60 8 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 0.02 0.01 61 6 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.04 -0.02 62 1 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.01 -0.02 63 1 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.05 -0.03 64 1 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.05 -0.04 65 6 0.00 0.00 0.00 0.02 0.03 0.01 0.01 -0.06 -0.01 66 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 0.02 -0.05 67 6 0.00 0.01 0.00 0.01 -0.03 0.00 -0.06 0.05 0.00 68 6 0.00 0.01 0.01 0.02 -0.02 -0.03 -0.04 0.02 0.08 69 6 -0.01 0.00 0.00 0.03 -0.01 0.00 0.03 0.02 0.07 70 1 -0.01 -0.01 0.00 0.02 0.03 0.00 0.06 -0.08 -0.05 71 1 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.07 0.07 0.04 72 1 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.05 -0.04 0.11 73 1 0.00 0.01 -0.01 0.02 -0.04 0.04 0.08 0.06 0.02 74 1 0.00 -0.01 0.00 0.01 0.04 0.02 -0.08 -0.06 -0.07 75 8 0.00 0.00 -0.01 0.03 0.02 0.01 -0.07 -0.04 -0.08 76 8 0.00 0.00 0.00 -0.04 -0.02 0.00 0.11 0.13 -0.02 77 1 0.01 0.00 0.00 -0.05 0.00 0.01 0.35 0.31 0.03 78 8 0.01 0.01 0.00 -0.05 -0.06 0.02 -0.04 0.06 -0.01 79 1 -0.11 -0.08 -0.05 0.74 0.51 0.34 0.46 0.39 0.19 80 8 0.00 0.00 0.01 0.00 0.01 -0.06 -0.07 -0.03 0.05 81 1 0.00 0.01 0.01 0.02 -0.09 -0.09 -0.05 -0.09 0.03 82 6 0.00 0.00 0.00 0.00 0.02 0.00 0.04 -0.08 -0.01 83 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 0.00 -0.09 84 8 0.00 0.00 0.01 -0.01 0.02 -0.05 0.04 -0.08 0.15 85 1 0.00 -0.08 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.02 -0.02 -0.11 87 1 0.00 0.00 -0.01 -0.01 0.01 0.05 0.03 -0.02 -0.14 88 1 0.00 0.00 0.00 -0.01 0.01 0.03 0.01 -0.02 -0.10 89 1 0.00 0.00 0.00 0.00 0.02 0.02 0.01 -0.04 -0.10 61 62 63 A A A Frequencies -- 397.0447 408.3294 414.8506 Red. masses -- 6.1889 4.0988 5.1656 Frc consts -- 0.5748 0.4027 0.5238 IR Inten -- 13.7041 28.5432 13.0891 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.14 -0.02 0.05 -0.17 -0.09 -0.01 2 6 0.00 0.00 0.00 0.03 0.05 0.04 0.02 0.05 0.04 3 6 -0.01 0.00 -0.01 -0.03 0.05 -0.08 0.02 0.13 -0.11 4 6 -0.02 0.00 -0.01 -0.09 0.03 -0.11 0.08 0.19 -0.03 5 6 0.01 0.00 0.00 0.02 0.01 -0.07 -0.05 -0.05 -0.05 6 1 0.00 0.01 -0.02 0.03 0.16 -0.15 0.06 0.17 -0.16 7 1 -0.01 0.01 -0.02 -0.04 0.10 -0.15 0.14 0.27 -0.11 8 1 0.01 0.01 0.00 0.03 -0.01 -0.08 -0.13 -0.20 -0.23 9 1 0.00 0.00 0.00 0.07 0.05 0.06 0.08 0.19 0.22 10 8 0.00 0.01 0.00 0.05 0.06 0.07 0.00 -0.10 0.11 11 8 -0.01 0.01 0.02 -0.04 0.09 0.21 0.01 -0.07 -0.01 12 8 0.00 -0.01 0.00 -0.01 -0.10 -0.02 -0.01 -0.13 -0.05 13 1 0.00 -0.01 0.02 -0.02 -0.18 0.03 0.01 -0.02 -0.09 14 8 0.00 -0.02 -0.01 -0.03 -0.11 0.05 0.04 0.15 0.25 15 1 -0.01 -0.04 -0.02 -0.05 -0.22 -0.10 0.18 0.23 -0.19 16 6 0.01 0.00 0.00 0.06 -0.05 0.01 -0.08 -0.08 -0.05 17 8 0.00 -0.01 -0.01 0.01 -0.07 -0.10 0.06 -0.05 -0.10 18 8 -0.01 0.00 0.00 -0.03 0.01 0.06 0.07 -0.02 0.00 19 6 0.00 0.01 0.00 -0.03 0.07 0.01 -0.02 0.06 0.00 20 1 0.00 0.00 0.02 0.02 0.04 0.16 0.01 0.03 0.13 21 1 -0.01 0.02 0.00 -0.10 0.18 -0.04 -0.07 0.15 -0.05 22 1 -0.01 0.01 0.00 -0.05 0.11 0.02 -0.04 0.11 0.00 23 6 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.01 0.01 24 6 -0.02 0.00 0.03 -0.01 -0.04 -0.01 0.01 0.04 0.01 25 6 0.00 0.01 0.01 0.00 -0.03 0.02 0.01 0.03 -0.01 26 6 0.01 0.01 0.00 0.03 0.06 0.00 -0.01 -0.02 0.00 27 6 0.00 0.00 0.00 0.03 0.05 0.02 -0.02 -0.05 0.02 28 1 -0.01 0.01 -0.02 0.00 -0.04 0.00 -0.04 0.00 0.00 29 1 0.00 0.02 0.00 0.05 -0.04 0.03 -0.02 0.05 -0.02 30 1 0.00 0.01 0.00 0.07 0.09 0.01 -0.03 -0.03 -0.01 31 1 -0.01 0.00 0.00 0.02 -0.01 -0.04 -0.03 -0.05 0.02 32 1 -0.06 0.00 0.01 0.00 -0.05 -0.01 0.00 0.05 0.02 33 8 0.01 0.02 0.00 0.01 -0.04 -0.01 0.00 0.02 0.01 34 8 -0.01 -0.07 0.05 -0.02 0.03 0.00 0.02 -0.01 0.01 35 8 0.01 0.00 0.00 -0.08 -0.01 -0.01 0.06 0.02 0.00 36 1 0.00 0.00 0.02 -0.06 0.02 -0.07 0.05 0.00 0.04 37 8 0.01 0.00 -0.01 0.02 -0.03 -0.14 -0.05 -0.01 0.01 38 1 0.03 -0.02 -0.02 -0.47 0.46 -0.08 0.21 -0.22 -0.08 39 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 40 8 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.03 0.01 41 8 0.01 0.00 0.00 0.02 0.01 -0.02 -0.01 -0.02 -0.04 42 6 -0.06 0.05 -0.06 -0.01 0.00 0.01 0.00 0.00 -0.01 43 6 0.10 0.12 -0.11 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 0.07 0.12 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 45 6 0.00 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.06 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.12 0.01 -0.09 -0.01 0.00 0.01 0.01 0.00 -0.01 48 1 0.05 0.15 -0.14 0.00 -0.01 0.00 -0.01 0.01 0.00 49 1 0.00 0.10 0.08 0.00 0.00 -0.01 -0.01 0.00 0.00 50 1 -0.12 0.15 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 0.19 0.05 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 52 8 -0.02 0.22 -0.13 0.00 -0.01 0.01 0.00 0.00 0.00 53 8 0.07 -0.04 -0.11 0.00 0.00 0.01 -0.01 0.00 -0.01 54 8 0.17 -0.12 0.05 0.00 0.01 -0.01 0.00 0.00 0.01 55 1 0.20 -0.27 0.19 0.00 0.02 -0.01 0.00 -0.02 0.02 56 8 -0.18 -0.01 0.07 0.02 -0.01 0.01 -0.01 0.00 0.00 57 1 -0.03 -0.08 0.06 -0.11 -0.02 -0.05 0.05 0.00 0.02 58 6 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 -0.03 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 61 6 0.00 -0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.03 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 -0.17 0.10 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.14 0.09 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.05 0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.00 67 6 -0.02 0.04 0.05 0.00 0.00 0.00 0.01 0.00 0.01 68 6 -0.04 0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.01 69 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 70 1 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 71 1 -0.03 0.06 0.07 0.00 -0.01 0.00 0.01 0.01 0.00 72 1 -0.05 0.04 0.11 0.00 -0.01 -0.01 0.00 0.02 0.01 73 1 0.00 0.04 -0.09 0.00 0.00 0.01 0.00 0.00 -0.01 74 1 -0.11 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 75 8 -0.01 0.01 -0.13 0.00 0.00 0.01 0.01 0.00 -0.01 76 8 0.04 0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.17 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 78 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.21 0.08 0.08 -0.01 0.00 0.00 0.02 0.00 0.01 80 8 -0.05 -0.09 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 81 1 -0.05 -0.01 0.10 0.00 0.00 0.00 0.00 -0.01 0.01 82 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.01 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.02 -0.02 -0.02 -0.02 0.01 0.03 -0.03 0.04 0.02 86 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 418.1451 423.4107 444.5883 Red. masses -- 6.2159 2.9834 5.5634 Frc consts -- 0.6403 0.3151 0.6479 IR Inten -- 13.1908 37.9407 8.4805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.04 -0.01 0.02 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 4 6 0.02 0.00 0.00 -0.06 0.04 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.01 0.11 -0.05 0.00 -0.01 0.00 7 1 0.01 0.00 0.00 -0.03 0.08 -0.04 0.00 -0.01 0.00 8 1 -0.01 -0.01 -0.01 0.04 -0.02 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.03 0.03 0.03 -0.01 0.00 0.00 10 8 0.01 -0.01 0.01 -0.06 0.00 -0.04 0.00 0.00 0.00 11 8 -0.01 -0.01 0.00 0.04 0.02 0.01 0.00 0.00 -0.01 12 8 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 13 1 0.00 0.03 -0.02 -0.02 -0.13 0.09 0.00 0.02 -0.01 14 8 0.00 0.02 0.01 0.00 -0.04 0.03 0.00 0.00 0.00 15 1 0.01 0.03 0.01 -0.01 -0.09 -0.09 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.01 0.06 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 -0.03 0.07 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 23 6 -0.02 0.00 0.00 0.09 0.03 -0.04 0.00 -0.01 0.01 24 6 0.00 0.03 0.04 -0.08 -0.07 -0.08 0.01 0.00 0.01 25 6 -0.01 0.02 0.02 -0.02 -0.03 -0.04 0.01 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 6 -0.01 0.00 0.00 0.05 0.01 -0.01 0.00 0.00 0.00 28 1 -0.03 0.00 -0.02 0.10 0.06 0.03 -0.01 -0.01 -0.01 29 1 -0.03 0.05 0.01 0.03 -0.10 -0.02 0.01 0.01 0.00 30 1 -0.01 0.00 0.00 -0.04 -0.03 -0.01 0.01 0.00 0.00 31 1 -0.02 -0.01 0.00 0.05 0.03 0.01 0.01 0.00 0.00 32 1 -0.01 0.02 0.03 -0.09 -0.07 -0.09 0.00 0.00 0.01 33 8 0.00 0.04 0.02 0.00 -0.07 -0.08 0.02 0.00 0.00 34 8 0.02 -0.04 0.04 -0.12 0.02 -0.06 0.01 0.00 0.01 35 8 0.02 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 36 1 0.05 -0.06 0.00 -0.02 -0.01 0.02 -0.04 0.07 0.01 37 8 0.00 -0.01 -0.02 0.03 0.05 0.09 0.00 0.00 0.00 38 1 -0.13 0.10 0.01 0.63 -0.52 -0.02 -0.01 0.01 -0.01 39 6 -0.01 -0.01 -0.01 0.10 0.03 0.02 -0.01 0.00 0.00 40 8 0.00 0.00 -0.02 0.02 -0.04 0.04 0.00 0.01 0.00 41 8 0.00 -0.01 -0.02 -0.01 0.05 0.11 0.00 0.00 -0.01 42 6 -0.02 0.02 -0.01 -0.04 0.02 0.04 0.01 0.00 -0.09 43 6 0.11 0.00 -0.02 0.02 -0.02 -0.01 -0.10 0.00 0.00 44 6 0.10 0.00 -0.01 0.00 -0.03 0.00 -0.07 0.02 -0.01 45 6 0.06 0.01 0.04 -0.02 -0.01 0.01 -0.07 0.02 -0.02 46 6 0.00 0.02 0.01 -0.05 0.01 0.00 -0.05 0.00 -0.02 47 1 -0.01 0.01 0.00 -0.07 0.02 0.02 -0.08 -0.02 -0.14 48 1 0.12 0.01 -0.06 -0.02 -0.03 0.01 -0.09 0.02 0.01 49 1 0.11 0.01 0.03 0.00 0.00 0.01 -0.11 0.03 0.00 50 1 -0.04 0.07 0.02 0.02 0.00 -0.05 -0.09 0.01 0.00 51 1 0.09 0.03 -0.03 0.03 -0.02 -0.02 -0.14 -0.03 0.03 52 8 -0.04 0.10 0.00 0.01 -0.01 0.00 0.00 -0.05 -0.15 53 8 0.11 -0.10 0.10 0.04 0.00 -0.01 -0.08 -0.06 0.05 54 8 -0.02 0.00 -0.06 0.01 0.00 -0.01 0.02 0.01 0.03 55 1 -0.06 0.21 -0.23 0.01 0.07 -0.01 0.07 -0.31 0.21 56 8 -0.12 -0.04 0.00 0.00 0.02 0.00 0.05 0.04 0.02 57 1 0.02 -0.06 0.02 0.00 0.04 0.02 -0.02 0.04 0.00 58 6 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.10 0.03 0.06 59 8 -0.02 0.00 -0.02 0.01 0.00 -0.01 0.03 -0.07 0.08 60 8 -0.02 -0.07 0.00 0.02 0.02 -0.01 0.06 0.20 0.00 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.10 0.05 62 1 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 -0.12 0.05 63 1 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.02 -0.08 0.04 64 1 0.00 -0.01 0.01 0.00 0.02 0.00 0.01 -0.10 0.05 65 6 0.02 0.04 0.04 0.01 0.01 0.01 -0.05 0.04 -0.03 66 6 -0.14 -0.04 -0.02 -0.03 0.00 0.00 -0.09 -0.01 0.05 67 6 -0.13 -0.07 -0.10 -0.02 -0.01 -0.01 0.08 0.02 0.09 68 6 0.09 -0.06 -0.12 0.01 -0.01 -0.01 0.18 0.08 -0.01 69 6 0.12 0.02 0.08 0.03 0.01 0.01 -0.01 0.09 -0.03 70 1 0.12 0.00 -0.05 0.03 0.00 -0.01 -0.02 0.02 -0.04 71 1 -0.16 -0.16 0.03 -0.03 -0.02 0.01 0.01 0.16 0.22 72 1 0.11 -0.30 -0.17 0.01 -0.04 -0.02 0.15 0.18 0.05 73 1 0.06 -0.05 0.17 0.01 0.00 0.02 -0.05 0.10 -0.05 74 1 -0.02 -0.02 -0.09 -0.02 0.00 -0.01 -0.15 -0.04 0.07 75 8 -0.19 -0.06 0.24 -0.03 -0.01 0.03 -0.14 0.01 0.04 76 8 0.02 0.05 0.05 0.00 0.02 0.01 -0.02 0.06 0.05 77 1 0.07 0.13 0.08 0.03 0.04 0.02 -0.06 0.03 0.04 78 8 0.07 0.12 0.04 0.01 0.01 0.00 -0.01 -0.10 -0.03 79 1 -0.27 -0.03 -0.10 -0.06 -0.03 -0.02 0.04 -0.13 0.00 80 8 0.10 0.01 -0.15 0.01 0.00 -0.02 0.07 -0.05 -0.21 81 1 0.09 0.15 -0.15 0.01 0.00 -0.01 0.16 -0.17 -0.36 82 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.02 -0.04 0.00 83 8 -0.01 0.03 -0.02 0.00 0.00 0.00 0.02 -0.03 -0.01 84 8 0.00 0.03 -0.04 -0.01 0.00 0.00 0.02 -0.04 0.10 85 1 -0.01 -0.02 -0.02 0.10 -0.03 -0.02 -0.02 0.02 0.01 86 6 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.00 87 1 0.01 0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 0.02 88 1 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.01 0.02 89 1 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.02 -0.02 67 68 69 A A A Frequencies -- 447.0740 453.2147 464.6096 Red. masses -- 4.8920 6.8660 5.3398 Frc consts -- 0.5761 0.8309 0.6791 IR Inten -- 1.8442 1.8764 1.6882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.04 2 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.08 0.04 0.01 3 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.06 -0.13 0.00 4 6 -0.01 0.02 -0.02 0.01 -0.01 0.00 0.13 -0.12 0.00 5 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 -0.09 6 1 0.01 0.05 -0.02 0.00 -0.01 0.00 -0.03 -0.29 0.07 7 1 0.00 0.04 -0.03 0.00 -0.01 0.00 0.06 -0.23 0.04 8 1 0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.16 0.06 -0.17 9 1 0.04 -0.02 0.02 0.00 0.00 0.00 -0.17 0.03 -0.03 10 8 0.00 0.01 0.01 0.01 0.00 0.01 0.13 0.06 0.15 11 8 -0.01 -0.02 0.05 -0.01 0.01 0.01 -0.10 0.13 0.04 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.08 -0.10 13 1 -0.02 -0.15 0.06 0.00 -0.01 -0.01 0.03 0.20 -0.28 14 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.03 -0.02 15 1 0.00 -0.02 -0.01 0.00 0.01 0.01 0.03 0.19 0.07 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 17 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.07 21 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.04 -0.07 0.03 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.05 -0.01 23 6 0.05 0.11 -0.07 0.00 0.01 0.00 -0.09 -0.09 0.06 24 6 -0.06 0.09 0.03 0.00 0.01 -0.02 -0.04 -0.01 -0.09 25 6 -0.06 0.07 0.08 0.00 0.01 0.00 0.00 0.02 -0.07 26 6 -0.06 -0.01 0.03 -0.01 0.00 0.01 -0.05 0.04 0.05 27 6 -0.03 0.02 -0.03 -0.01 0.01 0.00 -0.07 0.04 0.08 28 1 -0.01 0.14 -0.11 -0.01 0.01 0.00 -0.15 -0.09 -0.05 29 1 -0.09 0.16 0.04 0.01 0.01 0.00 0.09 -0.05 -0.05 30 1 -0.12 -0.04 0.02 -0.02 0.00 0.02 -0.07 0.03 0.12 31 1 -0.15 0.04 0.02 -0.02 0.01 0.01 0.03 0.05 0.06 32 1 -0.04 0.03 0.00 0.02 0.01 -0.01 -0.09 0.02 -0.09 33 8 -0.10 0.22 -0.01 -0.02 0.02 0.00 0.12 -0.04 -0.09 34 8 -0.02 -0.16 -0.08 0.00 0.00 -0.04 -0.08 -0.02 -0.06 35 8 0.04 -0.08 -0.01 0.01 0.00 0.00 0.08 0.06 -0.01 36 1 0.04 -0.10 0.01 0.03 -0.04 -0.01 0.08 -0.02 0.07 37 8 -0.03 -0.05 0.03 -0.01 -0.01 0.00 -0.05 -0.04 -0.01 38 1 -0.34 0.22 0.12 -0.08 0.05 0.01 0.14 -0.15 -0.13 39 6 0.14 -0.04 0.02 0.02 -0.01 0.01 -0.01 -0.07 0.10 40 8 0.02 -0.20 -0.13 0.01 -0.02 -0.01 0.06 -0.04 -0.01 41 8 0.04 0.03 0.12 0.01 0.01 0.02 0.06 0.08 0.07 42 6 0.03 -0.01 -0.04 0.01 -0.01 0.12 -0.04 0.01 0.01 43 6 0.00 0.00 0.01 0.05 0.02 0.02 0.01 -0.02 -0.01 44 6 0.00 0.00 0.03 0.00 0.00 0.03 -0.02 -0.03 0.01 45 6 0.01 -0.01 0.00 0.03 -0.05 -0.02 -0.02 -0.03 0.00 46 6 -0.01 -0.03 -0.06 0.06 -0.03 0.01 -0.06 -0.01 -0.02 47 1 0.06 -0.02 -0.03 0.12 0.01 0.18 -0.05 0.00 0.01 48 1 -0.01 0.01 0.03 -0.03 0.00 0.04 -0.05 -0.03 0.03 49 1 0.03 0.01 0.01 0.03 -0.07 -0.03 -0.01 0.00 0.02 50 1 0.04 0.00 -0.10 0.13 -0.10 -0.02 -0.01 0.00 -0.06 51 1 0.01 -0.03 0.03 0.15 0.03 -0.02 0.02 -0.03 -0.01 52 8 -0.01 0.01 -0.02 0.02 0.03 0.19 -0.01 0.00 -0.01 53 8 0.00 0.00 0.00 0.02 0.12 -0.15 0.03 0.01 -0.01 54 8 -0.04 0.01 0.03 -0.03 0.02 0.03 0.00 0.00 0.01 55 1 -0.04 -0.04 0.01 -0.01 -0.18 0.06 0.00 0.06 0.01 56 8 0.05 0.07 -0.03 0.05 -0.03 -0.04 0.00 0.02 -0.01 57 1 0.37 0.14 0.15 0.11 0.00 0.00 0.21 0.07 0.11 58 6 0.03 0.00 0.01 -0.11 -0.03 -0.07 0.00 0.02 0.02 59 8 0.00 -0.01 0.02 -0.03 0.08 -0.09 0.01 -0.01 0.00 60 8 0.01 0.04 0.01 -0.07 -0.20 0.00 0.02 0.04 -0.01 61 6 0.00 -0.02 0.01 -0.01 0.12 -0.06 0.00 -0.01 0.01 62 1 0.01 -0.03 0.01 0.00 0.14 -0.06 0.00 -0.01 0.01 63 1 0.01 -0.01 0.00 -0.02 0.10 -0.05 0.00 -0.02 0.01 64 1 0.00 -0.03 0.01 0.00 0.12 -0.05 0.00 0.00 0.01 65 6 0.00 0.00 0.00 0.06 0.06 -0.04 0.02 0.00 0.01 66 6 0.01 0.00 0.00 -0.12 0.08 0.09 0.00 0.00 0.00 67 6 0.00 0.00 -0.01 0.04 -0.03 0.11 -0.02 -0.01 -0.01 68 6 -0.01 0.00 0.00 0.08 0.02 -0.05 -0.01 -0.02 0.00 69 6 -0.01 -0.01 0.00 0.03 0.04 -0.13 0.02 -0.01 0.01 70 1 -0.01 0.00 0.00 0.06 0.04 0.00 0.03 0.00 0.00 71 1 0.00 -0.01 -0.02 0.01 0.02 0.18 -0.01 -0.03 -0.02 72 1 -0.01 -0.01 0.00 0.07 0.15 -0.04 -0.01 -0.04 -0.01 73 1 0.00 -0.01 0.00 0.00 0.02 -0.10 0.02 -0.01 0.02 74 1 0.02 0.00 -0.01 -0.24 0.05 0.15 0.00 0.00 -0.01 75 8 0.01 0.00 0.00 -0.06 0.05 -0.08 0.01 -0.01 0.00 76 8 0.00 -0.01 -0.01 -0.06 0.16 0.12 0.00 0.01 0.00 77 1 0.00 -0.01 -0.01 -0.12 0.13 0.11 0.04 0.04 0.01 78 8 0.00 0.01 0.00 0.01 -0.14 0.00 0.00 0.01 0.01 79 1 0.00 0.01 0.00 -0.08 -0.29 -0.03 -0.03 0.00 -0.01 80 8 0.00 0.01 0.02 0.05 -0.09 -0.14 0.00 0.00 0.02 81 1 -0.01 -0.01 0.03 0.08 -0.05 -0.18 -0.01 -0.01 0.03 82 6 0.00 0.00 0.00 0.07 -0.03 0.01 0.00 0.01 0.00 83 8 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 0.00 84 8 0.00 0.00 -0.01 -0.03 -0.08 0.12 -0.01 0.00 -0.01 85 1 0.19 -0.29 -0.23 0.02 -0.05 -0.02 0.06 -0.09 0.00 86 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 -0.01 89 1 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 481.7199 490.3870 492.8826 Red. masses -- 4.3811 3.0397 2.1122 Frc consts -- 0.5990 0.4307 0.3023 IR Inten -- 19.1355 77.5409 27.8013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.07 -0.01 0.03 0.06 -0.01 0.02 2 6 -0.03 0.01 0.02 0.04 -0.01 -0.04 0.02 -0.01 -0.03 3 6 0.00 -0.02 -0.01 0.03 0.00 0.02 0.03 -0.01 0.02 4 6 0.03 -0.02 -0.02 -0.02 0.02 0.06 -0.01 0.02 0.06 5 6 0.03 0.00 -0.02 -0.09 0.01 0.03 -0.09 0.02 0.02 6 1 -0.02 -0.05 -0.01 0.03 0.02 0.05 0.02 -0.02 0.04 7 1 0.02 -0.03 -0.04 -0.03 0.02 0.15 -0.02 0.01 0.15 8 1 0.00 0.00 -0.05 -0.09 0.04 0.05 -0.10 0.04 0.03 9 1 -0.03 0.00 0.01 0.03 -0.02 -0.04 0.02 -0.02 -0.04 10 8 0.03 0.02 0.05 -0.04 -0.03 -0.08 -0.02 -0.02 -0.06 11 8 -0.03 0.01 0.02 0.03 0.01 -0.02 0.01 0.00 -0.01 12 8 0.00 -0.02 -0.01 0.00 0.04 -0.01 0.00 0.03 -0.02 13 1 -0.01 -0.08 0.00 0.02 0.12 -0.07 0.01 0.07 -0.07 14 8 -0.01 0.00 0.00 0.02 0.03 0.00 0.02 0.04 0.00 15 1 0.01 0.04 -0.01 -0.01 0.00 0.07 0.00 0.03 0.07 16 6 -0.03 0.01 -0.01 0.06 -0.03 0.01 0.05 -0.03 0.01 17 8 0.00 0.02 0.02 0.01 -0.06 -0.06 0.01 -0.05 -0.05 18 8 0.01 0.00 -0.01 -0.03 0.00 0.04 -0.03 0.00 0.04 19 6 0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 20 1 0.00 0.00 -0.03 0.01 0.00 0.10 0.01 0.00 0.09 21 1 0.01 -0.03 0.01 -0.05 0.09 -0.03 -0.04 0.08 -0.03 22 1 0.01 -0.02 -0.01 -0.02 0.05 0.02 -0.02 0.05 0.02 23 6 0.00 0.03 -0.03 -0.01 -0.04 0.03 -0.02 -0.02 0.02 24 6 -0.01 -0.01 -0.02 -0.01 0.03 -0.01 0.00 0.02 -0.02 25 6 0.00 -0.02 0.01 -0.01 0.03 -0.03 0.00 0.02 -0.02 26 6 0.01 0.00 -0.01 -0.03 0.00 0.03 -0.02 0.00 0.02 27 6 -0.03 0.01 -0.02 0.02 0.00 0.04 0.00 0.00 0.03 28 1 -0.01 0.05 0.00 -0.01 -0.06 -0.01 -0.02 -0.03 -0.02 29 1 -0.01 -0.03 0.01 0.03 0.03 -0.03 0.02 0.02 -0.02 30 1 0.02 0.01 0.00 -0.06 -0.02 0.03 -0.04 -0.01 0.03 31 1 -0.06 0.01 -0.02 0.06 0.01 0.04 0.02 0.01 0.03 32 1 0.02 -0.03 -0.02 -0.03 0.05 0.00 -0.01 0.04 -0.01 33 8 -0.06 0.02 -0.01 0.06 -0.02 -0.01 0.02 0.00 -0.01 34 8 0.01 -0.01 0.00 -0.03 0.00 -0.03 -0.01 -0.01 -0.03 35 8 0.00 -0.02 0.01 0.04 0.03 -0.02 0.04 0.02 -0.01 36 1 -0.04 0.05 0.03 0.08 -0.07 0.02 0.03 -0.01 0.05 37 8 0.01 0.01 0.01 -0.04 -0.04 0.00 -0.03 -0.03 0.00 38 1 0.09 -0.06 0.00 -0.19 0.12 0.01 -0.15 0.10 0.01 39 6 0.04 0.00 0.00 -0.04 -0.02 0.02 -0.02 -0.02 0.02 40 8 0.01 -0.04 -0.01 0.01 0.03 0.01 0.01 0.00 0.00 41 8 0.01 0.01 0.04 0.01 0.00 -0.02 0.01 0.01 0.00 42 6 0.04 0.00 0.07 -0.02 0.00 0.01 0.00 0.00 0.01 43 6 -0.01 0.01 -0.02 0.03 -0.01 -0.01 -0.01 -0.02 0.00 44 6 0.02 0.01 -0.07 -0.01 -0.01 0.05 0.00 -0.03 -0.03 45 6 -0.01 0.09 0.03 0.01 -0.06 0.00 -0.02 0.03 0.02 46 6 0.07 0.04 0.05 -0.03 -0.03 -0.02 0.00 0.02 -0.01 47 1 0.06 -0.01 0.08 -0.01 0.00 0.02 0.01 -0.01 0.01 48 1 0.10 -0.01 -0.11 -0.06 0.00 0.06 0.02 -0.04 -0.05 49 1 -0.06 0.07 0.04 0.04 -0.04 0.00 -0.04 0.06 0.05 50 1 0.12 0.03 0.02 -0.01 -0.03 -0.03 0.03 0.03 -0.03 51 1 -0.01 0.07 -0.05 0.09 -0.04 -0.01 -0.04 0.00 0.00 52 8 0.09 -0.05 0.07 -0.02 0.04 0.01 0.01 -0.04 0.01 53 8 -0.04 -0.01 -0.02 0.03 0.02 -0.07 -0.01 0.01 0.01 54 8 0.09 -0.05 -0.07 -0.03 0.01 0.05 0.05 -0.05 -0.03 55 1 0.05 0.40 -0.13 -0.01 -0.17 0.08 -0.03 0.68 -0.21 56 8 -0.10 0.03 0.06 0.03 -0.02 -0.03 -0.06 0.03 0.04 57 1 -0.26 -0.04 -0.05 0.33 0.05 0.12 0.13 0.03 0.10 58 6 -0.04 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 59 8 -0.01 0.02 -0.04 0.00 0.00 -0.01 0.01 -0.01 0.00 60 8 -0.02 -0.09 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 61 6 0.00 0.04 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 62 1 0.00 0.05 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 63 1 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 64 1 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 65 6 -0.10 -0.04 -0.01 0.01 -0.01 0.02 -0.03 -0.01 -0.02 66 6 0.02 -0.10 -0.01 0.00 -0.07 0.00 0.00 0.03 0.00 67 6 0.09 0.08 0.05 0.03 0.04 0.03 0.00 -0.01 0.00 68 6 0.06 0.14 0.09 0.02 0.08 0.06 0.00 -0.02 -0.02 69 6 -0.06 0.10 0.00 0.01 0.07 -0.01 -0.02 -0.02 -0.01 70 1 -0.07 -0.04 -0.05 0.05 -0.05 0.01 -0.04 0.02 -0.03 71 1 0.02 0.24 0.13 -0.01 0.13 0.08 0.01 -0.03 -0.01 72 1 0.02 0.27 0.16 -0.01 0.14 0.10 0.01 -0.01 -0.03 73 1 -0.06 0.19 -0.11 -0.01 0.13 -0.08 0.01 -0.04 0.02 74 1 0.03 -0.12 -0.02 0.04 -0.11 -0.03 -0.03 0.05 0.03 75 8 -0.08 -0.05 0.10 -0.04 -0.06 0.09 0.01 0.02 -0.04 76 8 0.06 -0.10 -0.08 0.01 -0.08 -0.05 0.01 0.04 0.02 77 1 0.14 -0.09 -0.10 0.56 0.24 0.02 -0.41 -0.22 -0.04 78 8 -0.02 -0.02 -0.08 -0.01 -0.01 -0.06 0.00 0.00 0.02 79 1 0.21 0.04 0.02 0.09 0.00 -0.01 -0.02 -0.01 0.02 80 8 -0.02 -0.03 -0.03 -0.02 -0.04 0.02 0.01 0.01 -0.01 81 1 0.03 -0.06 -0.13 0.00 -0.08 -0.02 0.01 0.00 -0.01 82 6 -0.06 -0.02 -0.01 -0.01 0.03 0.00 -0.01 -0.04 0.00 83 8 0.02 0.02 0.01 -0.02 0.02 0.01 0.02 -0.01 0.00 84 8 0.02 0.03 0.00 -0.02 0.03 -0.05 0.02 -0.01 0.04 85 1 0.06 -0.06 -0.05 -0.04 0.02 0.04 -0.01 0.00 0.01 86 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 87 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 88 1 -0.01 -0.02 0.04 0.00 0.00 -0.02 -0.01 0.00 0.03 89 1 -0.02 -0.01 0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 73 74 75 A A A Frequencies -- 499.0045 503.3679 505.3760 Red. masses -- 2.3628 1.7973 2.0494 Frc consts -- 0.3466 0.2683 0.3084 IR Inten -- 46.0077 31.5288 61.0526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.03 0.01 0.03 0.00 -0.01 -0.01 -0.03 0.00 0.00 3 6 -0.05 0.07 -0.02 0.00 0.00 0.00 0.02 -0.04 0.00 4 6 -0.05 0.01 -0.08 0.00 0.01 0.01 0.04 -0.01 0.02 5 6 0.10 -0.05 0.02 -0.01 0.00 0.01 -0.02 0.03 -0.03 6 1 -0.01 0.16 -0.05 0.00 0.00 0.00 -0.01 -0.10 0.02 7 1 0.00 0.04 -0.22 0.00 0.01 0.01 0.01 -0.04 0.07 8 1 0.20 -0.08 0.05 0.00 0.00 0.01 -0.08 0.04 -0.05 9 1 0.05 0.03 0.06 0.00 0.00 0.00 -0.04 -0.01 -0.02 10 8 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.03 0.02 11 8 0.05 -0.02 -0.01 0.00 -0.01 -0.01 -0.03 0.01 0.02 12 8 0.00 -0.02 0.06 0.00 0.01 0.00 0.00 -0.01 -0.03 13 1 0.00 0.06 0.10 0.00 -0.03 0.02 0.00 0.00 -0.05 14 8 -0.02 -0.08 0.00 0.00 0.00 0.00 0.01 0.03 0.00 15 1 -0.03 -0.14 -0.12 0.00 0.00 0.00 0.02 0.07 0.04 16 6 -0.04 0.05 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 17 8 -0.02 0.07 0.08 0.00 0.00 0.00 0.01 -0.03 -0.03 18 8 0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 19 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.02 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.04 21 1 0.06 -0.11 0.04 0.00 0.00 0.00 -0.02 0.04 -0.01 22 1 0.03 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 23 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 24 6 0.01 0.02 0.00 0.01 0.01 -0.01 0.01 -0.02 0.04 25 6 0.02 0.03 0.00 0.02 0.00 0.00 -0.03 -0.04 0.03 26 6 0.00 0.00 0.04 0.00 -0.01 0.02 0.02 0.01 -0.06 27 6 0.05 0.00 0.03 0.00 0.00 0.01 -0.02 -0.01 -0.05 28 1 0.04 -0.02 0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 29 1 0.06 0.04 -0.01 0.04 0.01 0.00 -0.10 -0.03 0.03 30 1 -0.01 -0.01 0.03 0.01 0.00 0.02 0.04 0.02 -0.07 31 1 0.06 0.01 0.04 -0.01 0.01 0.02 -0.03 -0.03 -0.07 32 1 -0.01 0.05 0.01 0.01 0.01 -0.01 0.04 -0.05 0.03 33 8 0.03 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 0.01 34 8 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.03 0.02 0.03 35 8 0.03 0.02 -0.02 0.02 0.01 -0.01 -0.08 -0.05 0.02 36 1 0.04 -0.03 0.00 -0.02 0.07 0.03 -0.04 -0.05 -0.05 37 8 -0.04 -0.03 0.00 -0.02 -0.02 0.00 0.07 0.05 -0.01 38 1 -0.14 0.10 -0.02 -0.09 0.06 0.00 0.24 -0.15 0.01 39 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 40 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 41 8 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 42 6 -0.03 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.05 43 6 0.02 -0.03 0.00 -0.04 -0.02 0.00 0.02 0.01 0.02 44 6 -0.01 -0.04 0.03 -0.02 -0.01 -0.05 0.01 0.00 0.05 45 6 -0.01 -0.03 0.01 -0.04 0.06 0.00 0.03 -0.03 0.00 46 6 -0.04 0.00 -0.03 0.01 0.03 0.00 0.00 -0.02 -0.01 47 1 -0.02 -0.01 0.00 0.01 -0.01 0.03 0.02 0.01 -0.05 48 1 -0.04 -0.04 0.02 0.03 -0.03 -0.04 -0.03 0.01 0.02 49 1 0.02 0.01 0.02 -0.08 0.07 0.03 0.07 -0.04 -0.02 50 1 -0.03 0.01 -0.04 0.03 0.02 -0.01 -0.06 0.01 0.02 51 1 0.04 -0.05 0.01 -0.07 0.02 -0.02 0.03 -0.04 0.04 52 8 -0.04 0.01 0.00 0.02 -0.06 0.03 -0.05 0.05 -0.03 53 8 0.02 0.04 -0.04 -0.02 0.00 0.02 -0.01 0.02 -0.02 54 8 0.00 -0.04 0.03 0.05 0.00 -0.06 -0.04 -0.05 0.06 55 1 -0.08 0.67 -0.19 0.06 -0.01 0.03 -0.13 0.67 -0.23 56 8 -0.01 0.00 0.00 -0.05 0.03 0.05 0.04 -0.01 -0.03 57 1 0.27 0.05 0.13 -0.10 -0.01 -0.01 -0.01 0.01 -0.03 58 6 0.00 0.01 0.02 -0.01 0.01 0.01 0.03 -0.01 -0.02 59 8 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 60 8 0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.01 61 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 62 1 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 63 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 65 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.01 0.00 -0.01 66 6 -0.01 0.00 0.01 0.00 0.03 0.01 0.00 0.01 0.02 67 6 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.00 0.01 68 6 0.00 0.02 0.00 -0.01 -0.04 -0.03 0.00 0.00 -0.01 69 6 0.00 0.02 -0.02 0.00 -0.03 0.01 -0.02 0.00 -0.03 70 1 0.01 0.00 -0.01 0.00 0.04 0.04 -0.03 0.02 -0.01 71 1 0.00 0.02 0.02 0.01 -0.05 -0.06 0.01 0.01 -0.01 72 1 0.00 0.05 0.01 0.01 -0.06 -0.05 0.00 0.03 -0.02 73 1 0.01 0.02 -0.03 -0.01 -0.06 0.05 -0.01 -0.01 -0.02 74 1 -0.01 -0.01 0.01 0.03 -0.01 -0.01 0.01 -0.01 0.01 75 8 0.00 -0.01 0.01 0.05 0.03 -0.02 0.02 0.01 0.00 76 8 -0.01 0.00 0.00 -0.10 -0.03 0.03 -0.05 -0.01 0.01 77 1 0.13 0.08 0.02 0.73 0.52 0.17 0.37 0.26 0.08 78 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 79 1 0.00 -0.03 -0.01 -0.12 -0.02 -0.05 -0.04 -0.03 -0.03 80 8 0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 0.00 -0.01 81 1 0.00 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 82 6 0.00 -0.01 0.00 0.03 0.01 0.00 0.00 -0.02 0.00 83 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 84 8 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.02 85 1 -0.03 0.03 0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 86 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 88 1 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.02 89 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 76 77 78 A A A Frequencies -- 511.7809 521.9672 527.9743 Red. masses -- 1.1886 5.0434 2.1231 Frc consts -- 0.1834 0.8096 0.3487 IR Inten -- 86.1134 53.0337 70.2851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.10 0.07 -0.13 0.02 -0.01 0.03 2 6 0.00 -0.01 0.01 0.03 0.05 0.04 -0.01 0.00 0.00 3 6 -0.02 0.02 -0.01 0.02 -0.02 0.08 0.01 0.00 -0.02 4 6 -0.01 0.01 -0.01 0.07 -0.09 -0.06 -0.01 0.01 0.01 5 6 -0.01 -0.01 0.00 0.08 0.06 -0.16 -0.01 -0.01 0.03 6 1 -0.03 0.04 0.03 -0.02 -0.03 0.15 0.02 0.00 -0.04 7 1 0.01 0.04 -0.04 0.03 -0.14 -0.08 -0.01 0.01 0.02 8 1 -0.01 -0.01 0.00 0.07 0.11 -0.12 -0.01 -0.02 0.02 9 1 0.03 -0.01 0.01 0.06 -0.02 -0.04 -0.02 0.02 0.02 10 8 0.00 -0.02 -0.02 -0.02 0.21 -0.01 0.00 -0.03 0.02 11 8 0.01 -0.01 0.02 0.04 -0.03 -0.02 -0.01 0.03 0.01 12 8 -0.01 -0.04 0.02 -0.04 -0.04 0.08 0.01 0.01 -0.03 13 1 0.12 0.94 -0.26 0.00 0.24 -0.04 -0.03 -0.29 0.05 14 8 0.00 -0.01 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 0.00 -0.02 0.03 0.02 0.00 -0.01 -0.01 16 6 0.01 0.01 0.00 -0.09 -0.12 0.01 0.02 0.03 0.00 17 8 -0.01 0.01 0.01 0.06 -0.12 -0.07 -0.01 0.03 0.02 18 8 0.00 0.00 -0.01 -0.03 0.11 0.18 0.01 -0.02 -0.04 19 6 0.00 0.00 0.00 0.03 -0.04 0.04 -0.01 0.01 -0.01 20 1 0.00 0.00 -0.01 0.07 -0.06 0.15 -0.02 0.01 -0.04 21 1 0.00 -0.01 0.00 -0.03 0.06 -0.01 0.01 -0.02 0.00 22 1 0.00 0.00 0.00 0.02 -0.01 0.05 0.00 0.00 -0.02 23 6 0.00 0.00 0.00 0.08 0.01 -0.01 -0.02 -0.03 0.02 24 6 -0.01 0.00 0.01 0.02 0.05 0.03 0.03 0.03 0.05 25 6 -0.01 -0.01 0.02 -0.04 0.02 -0.01 -0.06 -0.01 0.04 26 6 0.01 0.02 -0.01 -0.02 -0.06 -0.04 0.00 0.03 -0.05 27 6 0.00 0.01 -0.01 0.06 -0.06 -0.02 0.00 0.01 -0.03 28 1 0.00 -0.02 -0.04 0.09 0.04 0.05 -0.03 -0.07 -0.05 29 1 -0.02 0.00 0.02 -0.11 0.06 -0.03 -0.13 0.02 0.03 30 1 0.01 0.02 -0.01 -0.06 -0.09 -0.11 -0.01 0.03 -0.07 31 1 -0.01 0.00 -0.02 0.06 -0.04 -0.01 0.03 -0.02 -0.07 32 1 0.01 -0.03 0.00 0.04 0.06 0.05 0.08 0.00 0.05 33 8 0.00 0.02 -0.01 0.00 0.00 0.04 0.05 0.04 0.02 34 8 0.00 -0.01 -0.01 0.02 0.01 -0.02 0.02 0.00 -0.04 35 8 -0.03 -0.03 0.01 0.01 -0.01 -0.01 -0.08 -0.08 0.01 36 1 -0.02 -0.01 -0.02 0.03 -0.11 0.05 -0.02 -0.17 -0.01 37 8 0.03 0.02 -0.01 -0.02 0.00 0.04 0.07 0.05 -0.02 38 1 0.07 -0.03 -0.01 0.01 -0.07 0.09 0.21 -0.12 0.01 39 6 -0.01 -0.02 0.02 0.01 0.05 -0.06 -0.05 -0.02 0.01 40 8 0.01 0.00 0.00 -0.04 0.04 0.02 0.01 0.02 -0.01 41 8 0.01 0.00 0.01 -0.04 -0.04 -0.04 0.00 0.01 -0.03 42 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 43 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.01 44 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.04 -0.03 45 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.02 0.01 0.02 46 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.03 47 1 0.01 0.00 0.01 0.02 -0.02 0.02 0.04 -0.03 0.04 48 1 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.02 -0.05 0.00 49 1 -0.01 0.01 0.01 -0.05 0.05 0.06 -0.05 0.08 0.08 50 1 0.01 0.00 -0.01 0.03 -0.01 -0.03 0.03 0.00 -0.05 51 1 -0.01 0.00 0.00 -0.02 0.01 -0.02 -0.03 -0.01 -0.02 52 8 0.01 -0.01 0.01 0.00 -0.03 0.02 -0.01 -0.04 0.04 53 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 54 8 0.01 0.00 -0.01 0.03 0.01 -0.03 0.03 0.02 -0.05 55 1 0.01 -0.06 0.02 0.05 -0.16 0.06 0.06 -0.18 0.08 56 8 0.00 0.00 0.01 -0.06 -0.01 0.02 -0.07 -0.01 0.03 57 1 0.00 0.00 0.01 0.53 0.04 0.25 0.70 0.05 0.34 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 59 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 71 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 72 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 77 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.04 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 0.01 82 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 85 1 0.01 -0.01 -0.01 -0.03 0.09 0.02 -0.06 0.02 0.04 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 79 80 81 A A A Frequencies -- 536.0960 550.9925 553.4759 Red. masses -- 4.7844 3.3331 4.2482 Frc consts -- 0.8101 0.5962 0.7667 IR Inten -- 9.2282 78.0102 64.5355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 0.00 0.06 0.02 0.00 0.03 2 6 0.06 0.02 0.02 -0.06 0.00 0.00 -0.02 0.01 0.00 3 6 0.02 0.04 0.01 0.00 -0.04 -0.03 0.01 -0.02 -0.01 4 6 -0.03 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.01 5 6 0.01 -0.02 0.01 -0.03 0.01 0.02 -0.01 0.00 0.01 6 1 0.05 0.11 0.00 -0.03 -0.10 -0.03 -0.01 -0.04 -0.01 7 1 -0.03 0.00 -0.04 0.00 -0.01 0.06 0.00 -0.01 0.03 8 1 0.05 -0.03 0.03 -0.06 0.01 0.00 -0.03 0.00 0.00 9 1 0.05 0.04 0.04 -0.07 0.02 0.02 -0.03 0.02 0.01 10 8 -0.01 -0.01 -0.01 0.00 -0.01 0.04 0.00 0.00 0.02 11 8 0.04 0.05 0.02 -0.05 0.02 0.04 -0.02 0.02 0.02 12 8 -0.01 -0.01 0.01 0.01 -0.02 -0.06 0.00 -0.01 -0.03 13 1 -0.01 -0.04 -0.01 0.04 0.23 -0.13 0.02 0.11 -0.07 14 8 -0.02 -0.04 0.00 0.01 0.02 -0.01 0.00 0.00 -0.01 15 1 -0.03 -0.08 -0.03 0.01 0.04 0.03 0.00 0.01 0.01 16 6 0.00 0.02 0.00 0.03 0.02 0.01 0.02 0.01 0.01 17 8 -0.01 0.02 0.02 -0.01 0.03 0.00 0.00 0.02 0.00 18 8 0.00 0.00 -0.02 0.01 -0.05 -0.04 0.01 -0.03 -0.02 19 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.01 -0.01 20 1 -0.01 0.00 -0.03 -0.01 0.03 -0.03 -0.01 0.01 -0.02 21 1 0.01 -0.03 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.01 22 1 0.00 -0.01 -0.01 -0.01 0.02 -0.03 -0.01 0.01 -0.02 23 6 0.00 -0.05 0.03 0.08 0.08 -0.04 0.04 0.04 -0.02 24 6 -0.08 0.01 -0.03 0.07 0.00 -0.03 -0.01 -0.01 -0.01 25 6 -0.12 0.04 -0.04 0.07 -0.04 -0.05 0.02 0.00 -0.04 26 6 -0.12 0.04 -0.02 0.05 -0.07 0.01 0.00 -0.03 0.01 27 6 0.03 0.03 0.02 -0.01 -0.02 -0.02 0.00 -0.01 0.00 28 1 0.02 -0.09 -0.02 0.08 0.18 0.17 0.04 0.09 0.09 29 1 -0.13 0.02 -0.04 0.10 -0.05 -0.05 0.04 -0.02 -0.03 30 1 -0.23 -0.03 -0.02 0.11 -0.04 0.01 0.00 -0.03 0.01 31 1 0.09 0.02 -0.01 -0.06 0.02 0.03 -0.01 0.01 0.02 32 1 -0.07 0.02 -0.02 0.08 0.03 -0.01 -0.06 0.02 -0.01 33 8 0.07 -0.04 -0.02 -0.09 -0.05 0.02 -0.03 -0.04 0.00 34 8 -0.05 0.02 0.00 0.03 0.16 0.02 0.00 -0.02 0.07 35 8 0.03 -0.02 0.01 0.00 0.05 -0.03 0.01 0.05 -0.01 36 1 0.10 -0.21 0.06 0.02 -0.02 0.02 0.15 -0.19 -0.06 37 8 0.01 -0.01 0.03 -0.05 -0.02 0.02 -0.03 -0.02 0.02 38 1 0.05 -0.09 0.07 -0.15 0.10 0.01 -0.08 0.03 0.02 39 6 -0.04 -0.02 0.03 0.12 0.09 -0.08 0.06 0.05 -0.04 40 8 0.01 0.02 0.01 -0.04 -0.03 0.00 -0.02 -0.02 0.01 41 8 0.01 0.01 -0.02 -0.03 -0.06 0.03 -0.01 -0.03 0.01 42 6 0.13 -0.03 -0.05 0.03 -0.01 -0.02 -0.10 0.00 0.01 43 6 0.04 0.14 0.01 0.00 0.04 -0.02 0.00 -0.06 0.01 44 6 0.01 0.11 -0.01 -0.09 0.01 -0.01 0.19 -0.03 0.02 45 6 0.03 -0.06 0.03 -0.08 -0.07 0.02 0.20 0.00 0.04 46 6 0.07 -0.07 0.05 0.00 -0.04 0.03 0.00 0.05 0.04 47 1 0.09 0.06 -0.08 0.01 0.02 -0.03 -0.13 -0.05 0.00 48 1 -0.07 0.15 -0.09 -0.19 0.04 -0.02 0.33 -0.08 0.03 49 1 -0.03 -0.10 0.03 -0.15 -0.04 0.07 0.30 0.01 0.00 50 1 0.11 -0.08 0.02 -0.01 -0.09 0.05 -0.06 0.16 0.05 51 1 0.03 0.14 0.01 0.02 0.04 -0.03 -0.06 -0.08 0.04 52 8 0.14 0.04 -0.05 0.03 0.02 -0.02 -0.09 0.00 -0.02 53 8 -0.06 -0.09 0.09 0.00 -0.05 0.01 0.00 0.11 0.00 54 8 -0.02 -0.01 0.03 0.02 -0.01 0.04 -0.03 0.04 -0.09 55 1 -0.02 -0.11 0.01 0.02 0.06 0.10 0.00 -0.35 -0.15 56 8 -0.01 -0.01 -0.02 -0.03 -0.02 0.02 -0.08 -0.10 -0.05 57 1 0.37 0.06 0.17 0.59 0.08 0.31 0.26 -0.10 0.05 58 6 0.04 -0.05 -0.10 0.02 -0.02 -0.03 -0.03 0.03 0.06 59 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 0.04 -0.01 0.01 60 8 -0.07 -0.06 0.03 -0.02 -0.01 0.01 0.04 0.05 -0.02 61 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.04 0.05 -0.03 0.01 0.01 -0.01 -0.03 -0.03 0.01 63 1 0.03 0.03 -0.02 0.01 0.02 -0.01 -0.02 -0.01 0.00 64 1 0.01 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01 65 6 -0.15 -0.01 -0.04 0.02 0.00 0.01 -0.14 0.01 -0.05 66 6 0.05 0.04 0.00 -0.01 0.00 -0.01 0.05 0.02 0.01 67 6 0.03 0.01 -0.02 -0.01 0.00 -0.01 0.05 0.00 0.00 68 6 0.03 -0.04 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.03 69 6 -0.06 -0.07 0.02 0.02 -0.01 0.01 -0.06 0.01 0.00 70 1 -0.21 0.10 -0.09 0.03 -0.02 0.02 -0.17 0.11 -0.13 71 1 0.05 0.02 -0.07 -0.01 0.00 0.00 0.06 0.00 -0.05 72 1 0.03 -0.03 -0.02 0.01 -0.04 0.01 0.00 0.08 -0.04 73 1 -0.05 -0.09 0.05 0.00 -0.01 0.01 -0.02 -0.02 0.05 74 1 0.05 0.03 -0.01 0.00 0.00 -0.01 0.03 0.00 0.02 75 8 0.01 0.07 -0.01 0.00 -0.01 0.00 -0.01 0.08 -0.02 76 8 -0.06 -0.03 0.01 0.01 0.01 0.00 -0.04 -0.04 0.00 77 1 0.19 0.15 0.06 -0.02 0.00 0.00 0.08 0.03 0.01 78 8 -0.01 0.02 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 79 1 -0.04 0.07 -0.01 0.01 0.02 0.00 -0.03 -0.02 -0.01 80 8 0.01 0.03 -0.03 0.00 0.00 0.00 0.01 0.02 -0.01 81 1 0.02 0.13 -0.06 0.00 0.05 -0.01 0.01 -0.16 0.01 82 6 -0.09 -0.08 -0.02 0.01 0.01 0.00 -0.08 -0.07 -0.02 83 8 0.06 0.00 0.00 -0.01 0.00 0.00 0.06 -0.01 0.00 84 8 0.06 0.01 0.05 0.00 0.00 -0.01 0.04 0.00 0.07 85 1 -0.03 0.01 0.04 0.07 0.01 -0.07 0.05 0.02 -0.04 86 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 87 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 88 1 -0.02 -0.03 0.07 0.00 0.00 -0.01 -0.02 -0.02 0.07 89 1 -0.04 0.01 -0.02 0.01 0.00 0.00 -0.04 0.01 -0.02 82 83 84 A A A Frequencies -- 569.6417 583.1040 590.2453 Red. masses -- 4.2953 6.2271 5.2470 Frc consts -- 0.8212 1.2475 1.0770 IR Inten -- 14.4315 33.3878 6.3127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.08 0.00 -0.02 -0.05 0.00 -0.02 -0.05 2 6 0.01 -0.06 -0.05 0.04 -0.03 -0.02 -0.06 -0.06 -0.07 3 6 -0.06 0.02 0.02 -0.02 0.04 0.02 -0.10 -0.01 0.00 4 6 0.02 0.03 -0.02 0.00 0.02 -0.02 0.04 0.03 -0.01 5 6 0.02 -0.01 -0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.03 6 1 -0.05 0.05 0.02 0.00 0.10 0.03 -0.11 -0.05 -0.01 7 1 0.05 0.07 -0.08 0.02 0.04 -0.07 0.07 0.08 -0.06 8 1 0.01 -0.02 -0.05 -0.02 -0.03 -0.04 -0.09 -0.02 -0.09 9 1 0.04 -0.10 -0.09 0.05 -0.05 -0.05 -0.04 -0.11 -0.12 10 8 0.05 -0.03 -0.07 0.04 -0.04 -0.05 0.07 -0.06 -0.05 11 8 0.01 -0.07 -0.04 0.02 0.02 0.02 -0.05 -0.04 0.00 12 8 0.00 0.04 0.08 -0.01 0.02 0.06 0.00 0.03 0.06 13 1 -0.04 -0.13 0.21 -0.02 -0.01 0.09 -0.02 -0.01 0.18 14 8 0.02 0.04 0.02 0.00 0.01 0.02 0.03 0.07 0.02 15 1 0.03 0.05 -0.02 0.01 0.00 -0.01 0.05 0.10 0.00 16 6 -0.03 -0.03 -0.03 0.00 0.00 -0.03 0.00 -0.01 -0.04 17 8 0.01 -0.05 0.00 -0.01 -0.02 0.02 0.00 -0.03 0.02 18 8 -0.02 0.09 0.04 -0.02 0.07 0.01 -0.02 0.08 0.01 19 6 0.02 -0.05 0.05 0.01 -0.04 0.04 0.02 -0.04 0.05 20 1 0.02 -0.05 0.06 0.01 -0.03 0.02 0.01 -0.04 0.04 21 1 0.01 -0.02 0.04 0.02 -0.04 0.04 0.02 -0.04 0.04 22 1 0.02 -0.04 0.06 0.02 -0.04 0.04 0.02 -0.04 0.05 23 6 -0.12 -0.01 -0.03 -0.05 0.02 0.00 0.05 0.11 0.15 24 6 0.05 -0.03 -0.06 -0.04 -0.05 -0.07 -0.01 -0.07 0.04 25 6 0.14 -0.07 0.03 -0.03 -0.02 -0.07 -0.04 0.02 0.01 26 6 0.13 0.04 0.07 -0.07 0.06 0.02 -0.09 0.19 0.05 27 6 -0.06 0.04 0.01 -0.06 0.08 0.02 -0.10 0.07 0.09 28 1 -0.12 -0.09 -0.17 -0.03 0.00 0.00 -0.01 0.29 0.41 29 1 0.26 -0.10 0.05 0.03 -0.09 -0.04 0.05 0.01 0.01 30 1 0.28 0.12 0.14 -0.09 0.05 0.10 -0.10 0.19 0.17 31 1 -0.14 0.05 0.04 -0.07 0.07 0.01 -0.08 -0.02 -0.01 32 1 0.05 -0.07 -0.08 -0.04 -0.05 -0.08 0.03 -0.04 0.08 33 8 -0.10 0.05 -0.05 -0.05 -0.05 -0.05 0.14 -0.10 0.03 34 8 0.00 0.11 0.00 0.02 0.10 0.09 -0.01 -0.03 -0.04 35 8 -0.07 0.02 -0.01 0.02 0.03 0.00 -0.03 -0.02 -0.01 36 1 0.00 -0.02 -0.12 0.12 -0.18 -0.01 -0.03 0.01 -0.02 37 8 0.01 0.02 -0.06 0.00 -0.02 0.00 0.08 0.02 -0.09 38 1 0.03 0.08 -0.16 0.01 -0.02 0.00 0.12 0.02 -0.14 39 6 -0.05 -0.09 0.09 0.01 -0.02 0.04 0.11 0.16 -0.04 40 8 0.07 -0.04 -0.02 0.02 -0.04 -0.02 -0.12 -0.03 -0.07 41 8 0.04 0.08 0.05 0.03 0.02 0.04 0.04 -0.17 -0.02 42 6 -0.05 0.01 0.03 0.13 -0.06 -0.14 0.00 0.01 0.01 43 6 0.03 0.02 -0.02 -0.07 -0.02 0.03 0.01 0.00 0.00 44 6 -0.02 0.00 0.01 0.09 -0.02 -0.02 -0.02 0.00 0.00 45 6 -0.02 -0.06 0.02 0.11 -0.04 0.10 -0.02 0.02 -0.01 46 6 -0.03 -0.01 0.03 0.08 -0.05 0.10 -0.01 0.00 -0.04 47 1 -0.10 -0.02 0.00 0.17 0.16 -0.11 0.02 -0.02 0.02 48 1 -0.09 0.02 0.01 0.19 -0.05 -0.05 -0.02 0.00 0.01 49 1 -0.02 -0.04 0.04 0.08 -0.10 0.08 -0.01 0.05 0.00 50 1 -0.04 -0.03 0.04 -0.01 0.06 0.12 0.03 -0.01 -0.06 51 1 0.04 0.02 -0.02 -0.14 -0.01 0.05 0.02 0.00 -0.01 52 8 0.03 0.02 -0.03 -0.12 0.01 0.01 0.02 -0.01 0.01 53 8 0.02 -0.01 0.01 -0.08 0.03 0.02 0.01 0.00 -0.01 54 8 0.00 0.01 0.02 0.02 0.00 -0.10 0.00 0.00 0.01 55 1 0.01 -0.10 0.07 0.02 0.03 -0.14 0.00 -0.02 0.03 56 8 -0.02 -0.04 0.00 -0.08 0.01 0.02 0.01 0.01 0.00 57 1 0.39 0.04 0.19 0.08 0.04 0.11 0.06 0.01 0.02 58 6 -0.03 0.01 0.02 0.16 -0.06 -0.14 -0.01 0.01 0.01 59 8 0.01 0.00 -0.01 -0.05 0.02 0.06 0.00 0.00 -0.01 60 8 0.01 -0.01 -0.02 -0.05 0.04 0.05 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 0.00 0.03 -0.03 -0.03 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 0.04 0.05 -0.04 0.00 -0.01 0.01 64 1 0.00 0.03 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 65 6 -0.08 -0.01 -0.03 0.13 0.08 0.08 -0.02 -0.02 -0.02 66 6 0.02 0.02 0.00 -0.02 -0.04 -0.01 0.00 0.01 0.00 67 6 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 68 6 0.02 -0.02 0.01 -0.05 0.06 -0.03 0.01 -0.01 0.01 69 6 0.00 -0.03 0.03 -0.06 0.09 -0.04 0.01 -0.01 0.00 70 1 -0.08 0.05 -0.11 0.12 -0.07 0.29 -0.02 0.01 -0.05 71 1 0.02 0.01 -0.03 0.00 -0.05 0.03 0.00 0.01 0.00 72 1 0.02 -0.03 0.01 -0.04 0.10 -0.04 0.01 -0.02 0.01 73 1 0.01 -0.04 0.04 -0.08 0.09 -0.03 0.02 -0.01 0.00 74 1 0.02 0.01 0.00 -0.03 -0.06 -0.01 0.00 0.01 0.00 75 8 0.00 0.03 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 76 8 -0.02 -0.01 0.00 0.03 -0.02 -0.01 0.00 0.01 0.00 77 1 0.03 0.03 0.01 -0.07 -0.09 -0.03 0.01 0.02 0.00 78 8 0.00 0.01 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 79 1 -0.01 0.04 0.00 0.01 -0.08 0.00 0.00 0.01 0.00 80 8 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 81 1 0.01 0.03 -0.02 -0.02 -0.06 0.07 0.00 0.00 -0.01 82 6 -0.08 -0.05 -0.02 0.20 0.11 0.03 -0.04 -0.02 -0.01 83 8 0.04 0.00 0.00 -0.07 -0.03 -0.03 0.01 0.01 0.01 84 8 0.03 0.01 0.03 -0.06 -0.05 -0.03 0.01 0.01 0.00 85 1 -0.03 -0.11 0.06 0.04 -0.08 -0.02 0.20 -0.08 -0.29 86 6 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 0.00 0.01 87 1 -0.02 0.00 -0.01 0.04 0.00 0.02 -0.01 0.00 0.00 88 1 -0.01 -0.02 0.05 0.02 0.05 -0.12 0.00 -0.01 0.02 89 1 -0.02 0.00 -0.01 0.04 0.02 -0.01 -0.01 0.00 0.01 85 86 87 A A A Frequencies -- 604.4723 609.3845 618.5716 Red. masses -- 5.1412 6.3295 5.5066 Frc consts -- 1.1068 1.3848 1.2414 IR Inten -- 28.7694 20.8477 5.0844 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.12 -0.13 -0.07 0.04 -0.03 -0.01 2 6 0.00 0.01 -0.02 0.01 0.08 -0.08 -0.04 0.03 -0.03 3 6 -0.01 0.01 0.01 0.00 0.06 0.03 -0.02 0.00 0.00 4 6 0.01 0.00 -0.01 0.06 -0.02 -0.02 0.03 -0.01 0.00 5 6 -0.01 -0.02 -0.02 -0.07 -0.12 -0.08 -0.02 -0.03 -0.03 6 1 -0.01 0.01 0.01 -0.03 0.04 0.08 -0.04 -0.06 0.00 7 1 0.02 0.01 -0.02 0.08 0.00 -0.08 0.03 -0.01 -0.01 8 1 -0.06 -0.02 -0.04 -0.33 -0.11 -0.22 -0.11 -0.02 -0.08 9 1 0.00 0.00 -0.03 -0.01 0.06 -0.11 -0.04 0.02 -0.04 10 8 0.02 -0.03 -0.02 0.08 -0.12 -0.06 0.02 -0.03 -0.01 11 8 -0.02 0.03 0.03 -0.09 0.16 0.14 -0.04 0.03 0.03 12 8 0.00 0.01 0.02 -0.03 0.02 0.09 0.00 0.01 0.02 13 1 -0.01 0.00 0.03 -0.03 0.00 0.10 -0.01 -0.01 0.04 14 8 0.00 0.01 0.01 -0.01 0.03 0.06 0.00 0.02 0.01 15 1 0.01 0.02 0.00 0.04 0.11 0.02 0.02 0.06 0.01 16 6 0.01 0.01 -0.03 0.08 0.06 -0.12 0.03 0.02 -0.03 17 8 -0.01 -0.01 0.02 -0.05 -0.02 0.09 -0.01 0.00 0.02 18 8 -0.01 0.04 -0.01 -0.06 0.19 -0.07 -0.01 0.04 -0.02 19 6 0.01 -0.02 0.03 0.04 -0.12 0.12 0.01 -0.03 0.03 20 1 0.00 -0.02 0.00 0.01 -0.08 -0.01 0.00 -0.02 -0.01 21 1 0.02 -0.03 0.03 0.08 -0.17 0.14 0.02 -0.04 0.03 22 1 0.01 -0.03 0.02 0.06 -0.14 0.11 0.01 -0.03 0.03 23 6 0.00 0.00 -0.01 0.03 -0.04 -0.07 0.04 -0.02 -0.01 24 6 0.00 0.00 0.00 0.02 0.05 0.02 0.01 0.04 0.03 25 6 -0.01 -0.01 -0.02 -0.05 0.00 -0.05 0.01 0.02 0.05 26 6 0.00 -0.02 -0.01 -0.01 -0.14 -0.09 0.05 -0.04 -0.01 27 6 0.00 0.00 -0.01 0.03 -0.05 -0.07 0.04 -0.06 -0.01 28 1 0.00 0.00 0.00 0.03 -0.03 -0.05 0.02 0.00 0.00 29 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.06 -0.03 0.06 0.04 30 1 0.00 -0.02 -0.01 -0.06 -0.17 -0.17 0.04 -0.05 -0.08 31 1 0.00 0.01 0.00 0.08 0.00 -0.03 0.06 -0.05 0.00 32 1 -0.02 0.01 0.00 0.01 0.06 0.02 0.03 0.04 0.04 33 8 -0.01 -0.01 0.00 -0.03 0.02 0.02 0.03 0.03 0.03 34 8 0.01 -0.06 0.03 0.04 -0.02 0.03 -0.03 0.01 -0.09 35 8 -0.01 0.00 0.00 0.04 0.00 0.01 0.01 -0.02 0.01 36 1 0.06 -0.13 -0.02 -0.03 0.03 0.11 -0.07 0.15 0.00 37 8 0.00 0.00 0.01 -0.05 -0.01 0.08 -0.01 0.00 0.00 38 1 0.00 -0.01 0.02 -0.05 -0.08 0.16 -0.01 0.01 -0.01 39 6 0.01 0.00 -0.01 0.02 0.00 -0.06 0.01 0.01 -0.04 40 8 0.00 0.00 0.01 0.02 0.02 0.05 -0.01 0.02 0.02 41 8 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.03 0.00 -0.02 42 6 -0.10 0.04 0.10 0.00 0.01 -0.01 0.02 -0.03 0.01 43 6 -0.01 0.09 0.03 -0.01 -0.02 0.01 0.06 -0.04 -0.09 44 6 0.03 0.13 0.01 -0.02 -0.01 0.00 -0.04 -0.08 0.02 45 6 0.04 0.06 -0.10 -0.02 0.03 -0.03 -0.04 -0.08 0.08 46 6 0.01 0.07 0.01 0.00 0.02 -0.01 -0.02 -0.07 -0.04 47 1 -0.20 -0.17 0.04 0.02 0.01 0.00 0.04 -0.02 0.02 48 1 0.02 0.15 -0.04 0.00 -0.02 0.01 -0.11 -0.07 0.06 49 1 0.05 0.09 -0.09 -0.03 0.04 -0.02 -0.01 -0.10 0.06 50 1 0.02 0.01 0.02 -0.03 0.00 0.02 0.04 -0.05 -0.08 51 1 -0.01 0.05 0.06 -0.01 -0.02 0.01 0.09 -0.01 -0.12 52 8 0.15 -0.05 -0.07 -0.03 -0.01 0.02 -0.03 0.07 0.02 53 8 -0.09 -0.09 0.07 0.01 0.02 -0.02 0.10 -0.01 -0.04 54 8 -0.05 -0.03 0.08 0.00 0.00 0.00 0.02 0.01 0.02 55 1 -0.10 0.30 -0.17 0.01 -0.03 0.03 0.04 -0.05 0.11 56 8 0.03 -0.11 -0.08 0.01 0.00 0.00 0.01 0.09 0.04 57 1 0.41 -0.15 0.01 -0.07 -0.04 -0.06 -0.38 0.15 -0.03 58 6 -0.15 0.06 0.14 0.00 0.00 0.00 0.01 -0.02 -0.02 59 8 0.05 -0.02 -0.05 0.00 0.00 0.00 -0.01 0.01 0.00 60 8 0.05 -0.03 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 61 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 62 1 -0.03 0.02 0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 63 1 -0.03 -0.04 0.03 0.00 -0.01 0.00 0.00 0.03 -0.01 64 1 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 65 6 0.06 0.09 0.11 0.00 -0.08 -0.06 -0.08 0.20 0.10 66 6 0.00 -0.03 -0.04 -0.01 0.02 0.03 0.05 -0.03 -0.08 67 6 0.01 -0.02 -0.01 -0.02 0.02 0.02 0.05 -0.04 -0.06 68 6 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 69 6 -0.09 0.04 0.01 0.05 -0.05 -0.03 -0.04 0.10 0.14 70 1 0.03 -0.03 0.32 0.01 -0.04 -0.13 -0.04 0.20 0.06 71 1 0.01 -0.03 0.00 -0.02 0.03 0.02 0.07 -0.08 -0.08 72 1 -0.01 0.05 -0.02 0.01 -0.02 0.01 -0.02 -0.05 0.02 73 1 -0.16 0.03 0.03 0.11 -0.02 -0.07 -0.21 0.03 0.23 74 1 0.00 -0.07 -0.05 -0.02 0.06 0.04 0.07 -0.12 -0.11 75 8 -0.04 0.05 -0.03 0.04 -0.07 0.02 -0.12 0.20 -0.03 76 8 0.01 -0.06 -0.02 0.00 0.06 0.02 -0.01 -0.15 -0.04 77 1 -0.05 -0.07 -0.01 0.04 0.06 0.01 -0.08 -0.14 -0.01 78 8 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.05 0.04 79 1 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.02 0.07 0.03 80 8 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 81 1 0.00 -0.05 0.00 0.01 -0.03 -0.02 -0.04 0.19 0.05 82 6 0.19 0.07 0.04 -0.08 -0.02 -0.01 0.05 -0.04 0.00 83 8 -0.05 -0.04 -0.04 0.01 0.03 0.03 0.04 -0.06 -0.06 84 8 -0.04 -0.07 -0.01 0.01 0.04 -0.02 0.02 -0.07 0.08 85 1 0.02 0.01 0.00 -0.04 0.11 0.08 -0.03 0.06 0.03 86 6 0.00 0.02 -0.06 0.00 -0.01 0.04 0.00 0.02 -0.07 87 1 0.03 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.02 -0.03 88 1 0.02 0.05 -0.12 0.00 -0.02 0.05 -0.01 0.02 -0.05 89 1 0.03 0.02 -0.05 -0.01 -0.02 0.05 -0.01 0.05 -0.12 88 89 90 A A A Frequencies -- 647.1793 651.3404 658.4930 Red. masses -- 4.6841 3.8510 4.8834 Frc consts -- 1.1559 0.9626 1.2476 IR Inten -- 25.5999 4.2484 1.6631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.14 0.06 -0.09 2 6 0.12 0.01 0.03 0.03 0.00 0.00 0.00 0.03 -0.09 3 6 0.09 0.06 0.02 0.02 0.02 0.00 -0.02 0.01 -0.08 4 6 -0.06 0.01 0.02 -0.02 0.01 0.01 -0.15 0.04 0.16 5 6 0.01 -0.01 0.06 0.01 0.00 0.03 0.04 -0.01 0.29 6 1 0.14 0.19 0.03 0.03 0.05 0.00 0.01 -0.01 -0.19 7 1 -0.07 -0.01 0.02 -0.02 0.00 0.01 -0.13 0.06 0.14 8 1 0.13 0.01 0.14 0.05 0.01 0.07 0.32 0.12 0.57 9 1 0.12 0.04 0.06 0.03 0.01 0.01 0.03 0.06 -0.05 10 8 0.00 0.01 0.00 0.01 0.00 0.00 0.14 0.00 0.04 11 8 0.04 0.05 0.01 0.01 0.01 0.00 -0.06 0.04 0.05 12 8 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.05 0.00 -0.12 13 1 0.02 0.02 -0.14 0.01 0.01 -0.04 0.06 0.10 -0.12 14 8 -0.02 -0.05 -0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.06 15 1 -0.05 -0.13 -0.03 -0.02 -0.04 -0.01 -0.05 -0.16 -0.10 16 6 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.08 -0.04 -0.11 17 8 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 -0.12 -0.06 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.11 -0.01 19 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.04 -0.09 0.09 20 1 0.01 -0.01 0.02 0.00 -0.01 0.01 0.06 -0.11 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.05 0.11 23 6 -0.09 0.06 0.03 -0.03 0.02 0.00 0.02 -0.02 -0.01 24 6 0.10 -0.04 -0.05 0.01 -0.03 0.01 -0.02 0.02 0.02 25 6 -0.09 -0.09 -0.15 0.00 -0.03 -0.04 0.01 0.02 0.03 26 6 -0.15 0.00 -0.08 -0.02 -0.01 -0.01 0.04 -0.02 0.00 27 6 -0.12 0.10 -0.04 -0.03 0.03 -0.01 0.02 -0.04 0.00 28 1 -0.07 0.05 0.04 -0.03 0.01 -0.01 0.00 0.02 0.02 29 1 -0.20 -0.14 -0.13 -0.01 -0.04 -0.05 0.00 0.04 0.02 30 1 -0.15 -0.01 0.03 0.00 0.00 0.02 0.04 -0.03 -0.05 31 1 -0.12 0.09 -0.05 -0.04 0.03 0.00 0.04 -0.03 0.01 32 1 0.16 -0.03 -0.02 -0.02 -0.02 0.00 -0.03 0.02 0.01 33 8 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 34 8 0.17 0.02 0.07 0.03 -0.02 0.07 -0.04 0.00 -0.03 35 8 0.03 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.00 36 1 -0.08 0.06 0.20 -0.07 0.07 0.09 0.01 -0.01 -0.04 37 8 0.01 0.00 0.03 0.00 0.00 0.01 -0.01 0.01 0.00 38 1 0.00 -0.12 0.19 0.00 -0.02 0.03 0.08 -0.04 -0.05 39 6 -0.01 0.00 0.07 0.00 0.00 0.01 0.02 0.01 -0.03 40 8 -0.01 -0.02 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.02 41 8 0.06 -0.03 0.02 0.01 0.00 0.01 -0.02 0.00 -0.01 42 6 -0.03 -0.07 0.02 0.04 0.17 -0.05 0.00 -0.01 0.00 43 6 -0.02 -0.05 -0.08 0.05 -0.06 0.05 0.00 0.02 0.01 44 6 -0.07 -0.01 0.00 -0.04 -0.04 0.01 0.02 0.00 0.00 45 6 -0.05 0.00 -0.01 -0.08 0.12 -0.14 0.02 -0.02 0.02 46 6 0.07 -0.01 -0.01 -0.08 0.13 -0.02 -0.01 -0.01 0.00 47 1 0.01 -0.28 0.05 0.08 0.40 -0.02 -0.01 0.01 -0.01 48 1 -0.08 -0.01 0.05 -0.01 -0.06 0.05 0.01 0.01 -0.01 49 1 -0.09 -0.02 0.00 -0.04 0.24 -0.10 0.02 -0.03 0.01 50 1 -0.03 -0.04 0.06 -0.14 0.01 0.05 0.02 0.01 -0.02 51 1 -0.01 -0.06 -0.07 0.15 -0.05 0.02 -0.01 0.02 0.01 52 8 -0.08 0.02 -0.02 0.04 -0.02 0.09 0.01 0.00 -0.01 53 8 0.06 0.01 -0.05 0.06 -0.02 -0.03 -0.02 0.00 0.01 54 8 0.01 -0.01 0.05 -0.02 0.01 0.02 0.00 0.00 -0.01 55 1 0.01 0.05 0.11 -0.02 -0.02 0.03 0.00 -0.01 -0.02 56 8 0.01 0.02 0.02 0.03 -0.08 -0.04 0.00 0.01 0.00 57 1 -0.09 0.01 -0.03 0.26 -0.18 -0.06 -0.03 0.02 0.01 58 6 -0.10 0.02 0.11 0.11 0.03 -0.12 0.01 -0.01 -0.01 59 8 0.05 0.00 -0.01 -0.07 -0.02 0.00 0.00 0.00 0.00 60 8 0.03 0.02 -0.06 0.00 -0.04 0.09 0.00 0.00 0.00 61 6 0.00 0.03 -0.01 -0.01 -0.09 0.03 0.00 0.00 0.00 62 1 -0.04 -0.01 0.00 0.06 0.00 0.02 0.00 0.00 0.00 63 1 -0.02 0.03 -0.01 0.02 -0.11 0.05 0.00 0.01 0.00 64 1 0.00 0.10 -0.03 0.00 -0.18 0.07 0.00 0.00 0.00 65 6 -0.01 0.03 0.01 -0.01 0.07 -0.01 0.00 -0.01 0.00 66 6 0.00 0.00 -0.02 0.02 -0.01 -0.02 0.00 0.00 0.01 67 6 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 68 6 0.02 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 69 6 0.04 0.01 0.06 0.04 0.05 0.02 -0.01 -0.01 -0.01 70 1 0.03 0.05 -0.07 0.02 0.10 -0.10 -0.01 -0.02 0.03 71 1 0.00 -0.01 -0.01 0.01 -0.06 -0.04 0.00 0.01 0.01 72 1 0.01 -0.07 0.03 -0.02 -0.04 0.01 0.00 0.02 -0.01 73 1 -0.01 -0.01 0.08 -0.01 0.04 0.03 0.00 0.00 -0.01 74 1 0.01 -0.01 -0.03 0.03 -0.04 -0.04 -0.01 0.00 0.01 75 8 -0.02 0.03 0.00 -0.04 0.06 0.01 0.01 -0.01 0.00 76 8 0.00 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.01 0.00 77 1 -0.01 -0.01 0.01 -0.02 -0.05 -0.01 0.00 0.01 0.00 78 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 79 1 0.01 0.04 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 81 1 -0.01 0.26 0.00 0.01 -0.47 0.03 0.00 0.01 0.00 82 6 -0.04 -0.03 -0.01 -0.02 -0.02 -0.02 0.01 0.01 0.00 83 8 0.02 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 84 8 0.02 0.00 0.02 0.01 0.00 0.04 0.00 0.00 -0.01 85 1 0.05 -0.12 -0.09 0.03 -0.02 -0.02 0.01 0.06 0.00 86 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 88 1 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 -0.01 89 1 -0.01 0.00 -0.02 -0.01 0.02 -0.03 0.00 0.00 0.01 91 92 93 A A A Frequencies -- 671.2583 682.4101 696.3914 Red. masses -- 4.2118 5.1468 1.2487 Frc consts -- 1.1181 1.4121 0.3568 IR Inten -- 20.5755 49.8507 95.9521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.06 0.01 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.07 0.19 0.09 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.19 0.10 0.04 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.07 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 -0.06 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.00 0.18 0.09 0.08 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 -0.06 -0.17 0.12 0.00 -0.01 0.01 8 1 0.00 0.00 0.00 -0.07 -0.02 0.04 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.12 0.32 0.25 0.00 0.02 0.02 10 8 0.00 0.00 0.00 -0.12 0.09 0.05 -0.01 0.01 0.01 11 8 0.00 0.00 0.00 0.00 -0.08 -0.12 0.00 -0.01 -0.01 12 8 0.00 0.00 0.00 -0.02 -0.05 -0.05 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.01 -0.11 -0.25 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 -0.05 -0.07 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.04 -0.05 0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.10 0.05 -0.09 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 -0.03 -0.03 0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.03 0.10 -0.09 0.00 0.01 -0.01 19 6 0.00 0.00 0.00 0.03 -0.08 0.07 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.03 -0.05 0.02 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.04 -0.08 0.07 0.00 -0.01 0.01 22 1 0.00 0.00 0.00 0.04 -0.09 0.06 0.00 -0.01 0.01 23 6 0.00 0.00 0.00 -0.09 0.04 0.08 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 25 6 0.00 0.00 0.00 0.07 -0.04 0.00 0.01 0.01 0.01 26 6 0.00 0.00 0.00 0.07 -0.02 -0.01 0.01 0.01 0.01 27 6 0.00 0.00 0.00 -0.07 -0.10 0.07 0.00 -0.01 0.01 28 1 -0.01 0.00 0.00 -0.20 0.16 0.12 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.05 -0.05 0.01 0.03 0.01 0.01 30 1 0.00 0.00 0.00 0.17 0.05 -0.02 0.01 0.01 0.01 31 1 -0.01 0.00 0.00 -0.06 -0.11 0.07 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 33 8 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 -0.01 34 8 0.00 0.00 0.01 -0.05 0.01 -0.04 -0.01 -0.01 0.02 35 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.00 0.01 0.01 -0.07 0.00 -0.01 -0.01 37 8 0.00 0.00 0.00 0.02 0.03 -0.06 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 0.01 -0.02 39 6 0.00 0.00 0.00 0.01 0.06 0.06 0.00 0.00 -0.01 40 8 0.00 0.00 0.00 -0.06 0.01 -0.05 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.06 -0.06 0.02 -0.01 0.00 0.00 42 6 0.01 0.03 0.00 -0.01 0.02 0.01 -0.01 0.00 -0.01 43 6 0.00 -0.03 -0.03 0.02 0.03 0.02 -0.01 -0.02 -0.01 44 6 0.00 -0.02 0.01 0.02 -0.02 0.00 0.01 0.00 0.00 45 6 0.00 0.01 -0.01 0.02 -0.04 0.03 0.00 0.05 -0.04 46 6 -0.01 0.02 0.00 -0.03 -0.01 0.01 -0.02 0.03 0.00 47 1 0.03 0.08 0.01 -0.05 0.07 -0.02 0.02 0.05 0.00 48 1 0.02 -0.03 0.04 -0.01 0.00 -0.02 0.06 -0.02 0.03 49 1 0.03 0.03 -0.01 0.04 -0.05 0.02 0.02 0.09 -0.03 50 1 -0.02 0.01 0.00 0.00 0.01 -0.02 -0.03 0.02 0.01 51 1 0.04 -0.03 -0.03 0.00 0.04 0.02 -0.01 -0.01 -0.02 52 8 -0.02 0.01 0.03 0.03 0.01 -0.01 0.00 -0.03 0.02 53 8 0.03 0.09 -0.09 -0.02 0.00 0.03 0.00 0.01 -0.02 54 8 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.02 55 1 0.00 -0.04 0.02 0.01 -0.03 -0.03 -0.01 0.00 -0.01 56 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 57 1 0.00 -0.02 -0.02 -0.06 0.04 0.02 0.13 -0.06 -0.01 58 6 0.03 0.00 -0.03 0.02 0.00 -0.02 0.04 -0.02 -0.02 59 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 0.01 61 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 63 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 64 1 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 65 6 -0.09 -0.11 0.23 0.00 -0.01 -0.01 0.00 0.00 0.01 66 6 0.00 0.04 -0.04 0.00 0.00 0.01 -0.01 -0.01 0.00 67 6 0.10 0.08 0.02 0.00 0.00 0.01 0.01 0.00 0.00 68 6 0.12 -0.08 0.07 -0.01 0.01 -0.01 0.01 0.00 0.02 69 6 -0.11 -0.21 0.10 -0.02 0.00 -0.02 0.00 -0.01 0.01 70 1 -0.16 -0.19 0.43 -0.02 -0.02 0.03 -0.01 0.01 0.01 71 1 0.06 0.23 0.05 0.00 0.00 0.00 -0.01 0.03 0.04 72 1 0.11 0.06 0.09 -0.01 0.03 -0.02 0.01 -0.01 0.03 73 1 -0.18 -0.30 0.22 0.01 0.00 -0.03 -0.02 0.00 0.00 74 1 -0.03 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 75 8 -0.02 -0.05 -0.03 0.01 -0.01 0.00 0.00 0.01 0.00 76 8 -0.01 0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 77 1 -0.08 0.04 0.04 0.00 0.00 -0.01 0.02 0.02 0.01 78 8 -0.03 0.07 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 -0.05 0.09 -0.02 -0.01 -0.02 -0.01 0.07 0.06 0.03 80 8 0.03 0.08 -0.08 0.00 0.00 0.00 0.00 -0.04 -0.01 81 1 0.12 -0.24 -0.21 0.01 -0.18 0.00 -0.07 0.96 0.01 82 6 0.04 -0.01 0.09 0.02 0.01 0.00 0.00 -0.01 0.00 83 8 -0.04 0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 84 8 0.02 -0.05 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.16 -0.06 -0.20 0.01 0.01 0.00 86 6 -0.01 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 0.02 0.02 -0.18 0.00 0.00 0.01 0.00 0.00 -0.01 88 1 0.01 0.01 -0.19 0.00 0.00 0.00 0.00 0.00 -0.01 89 1 0.04 -0.05 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 711.5043 727.9682 739.3996 Red. masses -- 5.4272 5.0633 4.2039 Frc consts -- 1.6188 1.5809 1.3541 IR Inten -- 5.8148 23.1097 28.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 0.00 0.05 0.04 0.00 0.00 0.00 2 6 -0.08 -0.02 0.13 -0.11 -0.15 0.14 -0.02 0.01 -0.02 3 6 -0.02 -0.04 -0.02 -0.10 -0.11 -0.03 -0.03 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.02 0.05 -0.04 0.00 -0.01 0.01 5 6 -0.02 0.03 -0.01 0.02 0.09 -0.04 0.00 0.00 0.01 6 1 -0.03 -0.11 -0.06 -0.09 -0.12 -0.08 -0.04 -0.04 -0.02 7 1 0.00 0.02 0.06 0.02 0.12 0.00 0.01 0.00 0.00 8 1 0.03 0.03 0.01 0.13 0.04 -0.02 -0.03 0.00 0.00 9 1 -0.08 0.02 0.18 -0.19 -0.18 0.10 -0.01 0.01 -0.03 10 8 -0.11 0.06 0.09 -0.08 0.00 0.09 0.01 0.00 0.00 11 8 0.03 -0.11 -0.05 0.08 -0.01 0.03 0.00 0.01 0.01 12 8 0.01 -0.02 -0.05 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.02 0.01 -0.05 0.00 -0.04 0.07 -0.01 -0.03 0.04 14 8 0.02 0.03 0.00 0.05 0.07 0.00 0.00 0.01 0.00 15 1 0.01 0.03 0.02 0.03 0.03 0.01 0.01 0.02 0.00 16 6 0.10 0.05 -0.11 0.07 0.04 -0.09 -0.01 0.00 0.00 17 8 -0.02 -0.07 -0.01 -0.01 -0.07 -0.03 0.00 0.00 0.00 18 8 -0.03 0.11 -0.11 -0.02 0.09 -0.09 0.00 0.00 0.01 19 6 0.04 -0.09 0.09 0.03 -0.08 0.08 0.00 0.00 0.00 20 1 0.05 -0.08 0.08 0.04 -0.08 0.10 0.00 0.00 0.00 21 1 0.03 -0.05 0.06 0.01 -0.03 0.04 0.00 0.00 0.00 22 1 0.03 -0.08 0.09 0.03 -0.05 0.08 0.00 0.00 0.00 23 6 0.05 -0.03 -0.09 0.08 0.06 0.02 0.03 0.04 0.03 24 6 -0.03 -0.03 -0.01 0.04 -0.01 0.01 -0.08 -0.01 0.00 25 6 -0.04 0.11 0.08 0.00 -0.07 -0.08 0.03 -0.03 -0.03 26 6 -0.10 0.16 0.11 0.00 -0.08 -0.05 0.09 -0.08 -0.03 27 6 0.02 0.03 0.01 0.06 0.11 -0.08 0.05 -0.04 0.02 28 1 0.12 -0.07 -0.06 0.20 -0.11 -0.11 0.03 0.01 -0.02 29 1 0.14 0.11 0.08 -0.09 -0.09 -0.08 0.01 -0.04 -0.03 30 1 -0.21 0.10 0.12 0.04 -0.06 0.00 0.13 -0.05 -0.07 31 1 -0.03 -0.02 -0.03 0.02 0.12 -0.07 0.06 -0.01 0.05 32 1 -0.01 -0.07 -0.04 0.03 0.03 0.03 -0.16 0.02 -0.01 33 8 -0.02 -0.08 -0.04 0.02 0.02 0.03 0.00 0.04 0.00 34 8 0.07 0.01 0.07 -0.02 -0.01 -0.03 -0.09 0.00 0.03 35 8 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.02 0.03 0.00 36 1 0.09 -0.11 -0.09 -0.13 0.18 0.15 0.21 -0.31 -0.13 37 8 0.02 -0.02 -0.02 -0.03 -0.02 0.06 -0.01 0.01 0.00 38 1 -0.04 0.09 -0.07 -0.12 0.02 0.14 0.01 0.00 -0.02 39 6 0.04 -0.06 -0.12 -0.12 -0.01 0.16 -0.05 0.03 0.12 40 8 0.10 -0.05 0.07 -0.04 0.08 -0.09 -0.05 0.06 -0.07 41 8 -0.10 0.08 -0.01 0.10 -0.06 0.00 0.08 -0.06 0.02 42 6 0.04 -0.06 -0.01 -0.03 0.05 0.00 0.01 -0.13 0.04 43 6 -0.03 -0.03 -0.04 0.03 0.02 0.03 -0.04 -0.01 -0.05 44 6 -0.04 0.07 -0.02 0.02 -0.06 0.02 0.02 0.22 -0.04 45 6 -0.03 0.07 -0.05 0.01 -0.05 0.03 0.00 0.14 -0.08 46 6 0.08 -0.01 0.00 -0.04 0.01 -0.01 0.03 -0.07 0.01 47 1 0.09 -0.16 0.03 -0.06 0.09 -0.02 0.04 -0.11 0.05 48 1 0.01 0.06 -0.01 -0.02 -0.05 0.01 0.15 0.19 -0.08 49 1 -0.10 0.06 -0.02 0.07 -0.04 0.02 -0.13 0.11 -0.05 50 1 0.02 -0.05 0.05 -0.01 0.01 -0.03 0.03 -0.11 0.02 51 1 -0.01 -0.07 -0.03 0.01 0.05 0.02 -0.01 -0.11 0.00 52 8 -0.06 -0.01 0.01 0.04 0.02 -0.01 -0.07 -0.06 0.04 53 8 0.04 0.00 -0.04 -0.02 0.00 0.03 0.03 -0.01 -0.07 54 8 0.00 -0.02 0.04 0.00 0.01 -0.03 -0.01 -0.03 0.05 55 1 -0.01 0.06 0.04 0.01 -0.04 -0.02 -0.03 0.06 -0.05 56 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 57 1 0.11 -0.06 -0.01 -0.07 0.04 0.01 0.09 -0.11 -0.07 58 6 -0.04 -0.01 0.03 0.01 0.02 -0.01 0.05 -0.11 -0.05 59 8 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 0.07 60 8 0.00 0.01 -0.03 0.01 -0.01 0.01 -0.06 0.05 -0.05 61 6 0.01 0.02 -0.01 0.00 -0.02 0.00 0.01 0.06 -0.01 62 1 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.05 -0.09 -0.02 63 1 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.00 0.14 -0.07 64 1 0.00 0.05 -0.02 0.00 -0.03 0.02 0.00 0.09 -0.07 65 6 0.02 0.02 0.00 -0.02 -0.01 0.00 0.04 0.03 0.00 66 6 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.01 -0.05 67 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 68 6 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.03 -0.03 0.03 69 6 0.04 0.01 0.03 -0.03 -0.01 -0.02 0.06 0.01 0.04 70 1 0.06 0.03 -0.08 -0.05 -0.02 0.05 0.09 0.05 -0.10 71 1 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.01 72 1 0.01 -0.07 0.02 -0.01 0.05 -0.02 0.02 -0.10 0.05 73 1 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.04 74 1 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.07 75 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 76 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 77 1 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.04 0.02 0.03 78 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 79 1 -0.04 0.00 -0.01 0.02 0.00 0.00 -0.05 0.02 0.00 80 8 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.02 81 1 0.03 -0.38 -0.02 -0.02 0.16 0.02 0.03 -0.30 -0.04 82 6 -0.04 -0.02 -0.01 0.03 0.02 0.00 -0.05 -0.03 -0.01 83 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 84 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 0.01 85 1 -0.18 0.07 0.25 -0.30 -0.31 0.11 -0.26 -0.27 0.08 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 89 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 97 98 99 A A A Frequencies -- 751.9338 755.1771 756.3119 Red. masses -- 1.2121 5.3284 1.2737 Frc consts -- 0.4038 1.7904 0.4293 IR Inten -- 121.5942 21.0102 109.4040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.02 3 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 6 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 9 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.04 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.01 24 6 0.01 0.00 0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.02 25 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 26 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 27 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 28 1 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 30 1 0.00 0.02 0.01 0.01 0.00 -0.01 0.02 -0.02 -0.01 31 1 -0.02 -0.01 0.00 0.02 0.00 0.00 0.03 0.01 -0.01 32 1 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.02 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 34 8 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 35 8 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 36 1 -0.51 0.72 0.36 -0.20 0.27 0.14 -0.08 0.10 0.06 37 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.01 39 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.01 0.02 40 8 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.04 0.00 0.04 41 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.02 42 6 -0.01 -0.04 0.01 0.01 0.00 0.02 0.01 -0.02 0.00 43 6 0.01 0.01 0.01 -0.01 -0.02 -0.06 -0.01 0.00 -0.01 44 6 0.04 0.04 0.00 0.01 0.02 0.00 0.00 0.03 -0.01 45 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 46 6 -0.01 -0.02 0.00 0.02 0.00 0.02 0.02 0.00 0.02 47 1 -0.02 -0.02 0.00 0.00 0.02 0.01 0.01 -0.02 0.00 48 1 0.07 0.04 -0.02 0.04 0.00 0.03 0.01 0.03 -0.01 49 1 -0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.00 50 1 0.00 -0.02 0.00 0.04 0.01 0.01 0.02 0.03 0.01 51 1 0.02 -0.03 0.03 -0.01 0.00 -0.07 -0.01 -0.02 0.00 52 8 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 53 8 0.00 0.01 0.00 0.01 -0.07 0.01 0.00 0.01 -0.01 54 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 55 1 -0.01 -0.01 -0.06 -0.01 -0.03 0.01 0.00 0.01 0.00 56 8 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 57 1 0.15 -0.02 0.03 0.10 -0.02 0.01 0.05 -0.01 0.00 58 6 0.01 -0.03 -0.02 0.02 -0.01 -0.02 0.01 0.00 0.00 59 8 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 60 8 -0.02 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.04 -0.02 0.00 0.01 0.00 0.00 0.01 -0.01 64 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 65 6 -0.01 0.00 -0.01 0.04 -0.07 0.18 0.00 0.01 -0.02 66 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.02 67 6 0.00 0.00 0.00 -0.01 -0.05 -0.04 0.00 0.00 0.00 68 6 0.00 -0.01 0.00 -0.13 0.16 -0.13 0.02 -0.02 0.02 69 6 0.00 -0.02 -0.01 -0.05 0.24 0.13 0.01 -0.02 0.00 70 1 -0.02 0.00 0.01 0.16 -0.06 -0.01 0.01 0.01 -0.02 71 1 0.00 0.01 0.00 0.05 -0.23 -0.09 0.00 0.02 0.01 72 1 0.00 0.00 0.01 -0.07 0.13 -0.22 0.01 -0.03 0.03 73 1 0.01 -0.02 -0.01 -0.12 0.30 0.06 0.01 -0.02 0.00 74 1 0.00 0.00 0.00 -0.05 0.07 0.06 0.01 0.00 -0.02 75 8 -0.01 0.00 0.01 0.10 -0.06 -0.09 -0.01 0.00 0.01 76 8 0.00 0.00 0.00 -0.02 0.06 0.03 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.02 0.05 0.03 -0.01 0.00 0.01 78 8 0.00 0.01 0.00 0.02 -0.12 0.03 0.00 0.01 0.00 79 1 0.00 0.00 0.00 -0.01 -0.11 0.02 -0.01 0.01 0.00 80 8 0.00 0.00 0.00 0.06 0.00 -0.05 -0.01 0.00 0.01 81 1 0.00 -0.05 -0.01 -0.01 -0.06 0.10 0.01 -0.03 -0.01 82 6 0.02 0.01 0.00 -0.19 -0.17 0.09 0.01 0.01 -0.01 83 8 0.00 -0.01 0.00 -0.02 0.13 0.03 0.00 -0.01 0.00 84 8 -0.01 0.00 0.01 0.11 -0.04 -0.09 -0.01 0.01 0.01 85 1 -0.12 -0.05 0.09 0.20 0.11 -0.15 0.71 0.42 -0.50 86 6 0.00 0.00 0.00 -0.01 0.03 -0.06 0.00 0.00 0.01 87 1 0.00 0.00 0.02 0.01 0.02 -0.24 0.00 0.00 0.02 88 1 0.00 0.00 0.01 0.01 -0.03 -0.14 0.00 0.00 0.02 89 1 0.00 0.01 -0.01 0.03 -0.13 0.11 0.00 0.01 -0.01 100 101 102 A A A Frequencies -- 766.7985 770.6649 788.4201 Red. masses -- 4.2397 6.5280 5.1913 Frc consts -- 1.4687 2.2843 1.9012 IR Inten -- 70.8344 9.6020 15.3996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.31 0.03 -0.17 -0.04 -0.04 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.12 -0.09 3 6 0.00 0.00 0.00 0.03 0.00 0.02 -0.07 0.01 -0.05 4 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.05 -0.06 0.05 5 6 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.03 -0.08 0.05 6 1 0.00 0.00 0.00 0.02 0.00 0.04 -0.14 -0.17 -0.08 7 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.06 -0.05 0.00 8 1 0.01 0.00 0.00 0.60 -0.14 0.21 -0.16 -0.02 0.03 9 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.08 0.13 -0.04 10 8 0.00 0.00 0.00 0.07 -0.05 0.04 0.03 0.05 -0.01 11 8 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.02 -0.07 0.03 12 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.04 0.11 14 8 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.02 0.05 -0.01 0.04 0.11 0.01 16 6 0.00 0.00 0.00 0.51 0.11 0.15 0.07 0.01 0.04 17 8 0.00 0.00 0.00 -0.08 -0.04 -0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 -0.14 -0.06 0.03 -0.02 -0.02 0.02 19 6 0.00 0.00 0.00 -0.03 0.04 -0.05 -0.01 0.02 -0.03 20 1 0.00 0.00 0.00 -0.01 0.01 0.06 -0.01 0.02 -0.03 21 1 0.00 0.00 0.00 -0.07 0.10 -0.08 -0.01 0.01 -0.02 22 1 0.00 0.00 0.00 -0.04 0.08 -0.03 -0.01 0.02 -0.03 23 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.12 0.01 -0.03 24 6 -0.01 0.00 0.00 0.01 0.00 0.02 -0.05 0.01 -0.13 25 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.09 0.07 26 6 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.05 0.03 27 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.15 -0.10 0.07 28 1 0.00 0.00 -0.01 -0.05 0.04 0.05 0.19 -0.10 -0.15 29 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.07 0.04 0.08 30 1 0.01 0.00 0.00 0.03 0.00 0.00 -0.17 -0.02 -0.11 31 1 0.01 0.00 0.00 -0.02 0.01 0.00 0.15 -0.13 0.04 32 1 -0.02 0.00 0.00 0.00 0.01 0.03 -0.04 -0.06 -0.18 33 8 0.00 0.00 0.00 0.02 0.00 0.01 -0.09 -0.02 -0.08 34 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.04 0.01 0.05 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 36 1 0.01 -0.02 -0.01 0.02 -0.03 -0.01 -0.19 0.25 0.12 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 38 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.04 0.03 -0.09 39 6 0.00 0.00 0.01 0.03 0.01 -0.04 -0.10 0.01 0.16 40 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.09 -0.06 41 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.10 -0.04 0.03 42 6 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.07 0.05 -0.06 43 6 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.06 -0.04 -0.03 44 6 0.00 0.02 0.00 0.01 0.01 0.00 -0.05 -0.07 0.00 45 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.03 0.02 46 6 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.13 0.08 0.08 47 1 0.01 -0.02 0.01 -0.01 0.00 0.01 0.09 -0.03 -0.04 48 1 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.08 0.06 49 1 -0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 -0.08 0.00 50 1 0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.13 0.11 0.08 51 1 0.01 -0.02 -0.02 0.01 0.00 0.01 -0.08 -0.01 -0.05 52 8 -0.01 0.00 0.01 0.01 0.00 0.00 -0.04 0.03 -0.04 53 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.09 56 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.04 57 1 0.01 -0.02 -0.01 -0.02 0.00 -0.01 0.12 -0.01 0.03 58 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.05 0.10 0.06 59 8 0.01 0.00 0.01 0.00 0.00 0.01 -0.03 -0.01 -0.06 60 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.06 -0.03 0.03 61 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 62 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.04 0.09 0.02 63 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.10 0.05 64 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.07 0.05 65 6 0.00 0.07 0.04 0.00 0.00 0.00 0.02 0.01 -0.01 66 6 -0.01 -0.13 0.32 0.00 0.00 0.00 -0.01 -0.01 -0.01 67 6 -0.19 0.01 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 68 6 -0.03 -0.02 -0.05 0.00 0.00 0.00 0.02 -0.02 0.02 69 6 -0.01 -0.03 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 70 1 -0.04 0.11 0.04 0.00 0.00 0.00 0.03 0.02 -0.03 71 1 -0.20 0.07 0.08 0.00 0.00 0.00 -0.03 0.01 0.03 72 1 0.04 -0.10 -0.16 0.00 0.01 0.00 0.02 -0.05 0.03 73 1 -0.08 -0.13 0.16 0.00 0.01 0.00 -0.01 -0.02 0.03 74 1 -0.13 -0.16 0.40 0.00 0.00 0.00 0.00 0.00 -0.01 75 8 0.05 0.07 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 76 8 0.06 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.24 -0.34 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 78 8 -0.01 0.15 -0.13 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.26 -0.20 0.01 0.00 0.00 0.00 0.01 0.00 0.00 80 8 0.05 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.04 -0.08 -0.05 0.00 -0.01 0.00 0.01 0.04 -0.03 82 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 83 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 84 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 85 1 0.06 0.04 -0.05 -0.12 -0.05 0.10 -0.04 -0.17 -0.05 86 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 88 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 89 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 103 104 105 A A A Frequencies -- 812.4766 828.6365 831.4666 Red. masses -- 4.2653 4.4292 4.6495 Frc consts -- 1.6589 1.7919 1.8939 IR Inten -- 8.2369 4.1734 1.9524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.01 0.04 0.02 0.00 -0.02 -0.02 2 6 0.00 -0.05 0.03 0.00 -0.06 0.04 0.02 0.03 -0.01 3 6 0.02 -0.03 0.02 0.05 -0.04 0.04 0.02 0.04 0.00 4 6 -0.02 0.03 -0.02 -0.04 0.05 -0.03 0.01 -0.02 0.01 5 6 0.02 0.05 -0.03 0.03 0.08 -0.06 -0.01 -0.04 0.03 6 1 0.04 0.04 0.04 0.07 0.06 0.07 0.02 0.03 -0.01 7 1 -0.03 0.03 0.01 -0.06 0.03 0.05 0.01 -0.03 -0.02 8 1 0.13 0.01 0.00 0.27 0.01 0.01 -0.11 -0.01 0.00 9 1 -0.07 -0.06 0.01 -0.12 -0.06 0.01 0.07 0.03 0.00 10 8 -0.01 -0.04 0.01 -0.01 -0.08 0.01 0.01 0.04 -0.01 11 8 0.01 0.04 -0.02 0.01 0.07 -0.03 -0.03 -0.04 0.02 12 8 0.00 0.01 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 13 1 0.00 0.02 -0.03 0.00 0.01 -0.06 0.00 -0.02 -0.02 14 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 15 1 -0.02 -0.05 -0.01 -0.03 -0.08 -0.02 0.00 0.02 0.01 16 6 -0.02 0.00 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.01 17 8 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 18 8 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 19 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 20 1 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.01 0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 23 6 -0.04 -0.04 0.07 -0.08 -0.02 0.03 0.03 0.05 -0.05 24 6 0.07 0.16 -0.12 -0.15 -0.04 0.07 0.01 -0.17 0.17 25 6 -0.01 -0.04 -0.04 0.01 0.00 -0.01 0.04 0.02 0.07 26 6 0.01 -0.01 0.00 0.10 -0.07 -0.02 -0.02 0.02 -0.01 27 6 -0.02 0.00 0.06 0.00 -0.05 0.07 -0.06 0.06 -0.17 28 1 -0.08 0.03 0.15 -0.17 0.08 0.09 0.08 -0.02 -0.08 29 1 -0.05 -0.12 0.00 -0.04 0.04 -0.03 0.07 0.14 0.01 30 1 0.09 0.03 0.02 0.13 -0.05 -0.09 -0.07 -0.01 0.06 31 1 0.05 0.02 0.07 0.07 0.03 0.15 -0.16 -0.03 -0.25 32 1 0.04 0.27 -0.07 -0.24 -0.06 0.04 0.11 -0.27 0.15 33 8 0.01 0.02 0.03 0.02 0.03 -0.02 0.05 -0.02 0.02 34 8 -0.03 -0.05 -0.07 -0.08 0.04 0.07 -0.02 0.02 -0.06 35 8 -0.02 -0.08 0.05 0.00 0.02 -0.02 0.02 0.09 -0.06 36 1 -0.07 0.00 0.07 -0.11 0.16 0.08 0.05 0.10 -0.11 37 8 0.02 0.02 -0.03 0.00 0.02 -0.02 -0.03 -0.04 0.06 38 1 0.01 0.01 -0.01 0.01 0.01 -0.03 -0.03 -0.04 0.07 39 6 0.07 0.04 -0.07 0.05 0.04 -0.04 -0.05 -0.04 0.04 40 8 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 41 8 -0.04 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 42 6 -0.07 0.08 0.06 0.19 -0.03 -0.10 -0.02 0.02 0.02 43 6 -0.12 0.00 -0.09 -0.03 -0.04 0.03 -0.06 0.05 0.01 44 6 -0.03 0.04 -0.02 0.02 -0.01 0.01 0.03 0.05 -0.01 45 6 0.07 -0.06 0.06 -0.01 0.03 -0.02 0.06 -0.06 0.06 46 6 0.09 0.08 0.16 0.07 -0.06 -0.06 -0.02 -0.02 -0.02 47 1 -0.18 0.25 -0.01 0.30 -0.25 -0.03 -0.03 0.06 0.01 48 1 -0.05 0.04 0.00 0.10 -0.04 0.03 0.01 0.07 -0.05 49 1 0.00 -0.21 0.01 -0.03 0.05 0.00 0.05 -0.09 0.05 50 1 0.21 0.19 0.06 0.04 -0.12 -0.03 0.04 0.04 -0.08 51 1 -0.16 0.03 -0.10 -0.02 -0.08 0.05 -0.06 0.02 0.02 52 8 -0.04 -0.03 -0.02 -0.04 0.01 -0.02 0.01 -0.05 0.01 53 8 -0.05 0.01 -0.06 -0.01 0.01 -0.03 -0.08 0.02 -0.07 54 8 0.00 -0.01 0.04 0.00 0.00 -0.02 0.01 -0.01 -0.01 55 1 0.00 0.07 0.06 0.00 -0.02 -0.02 0.00 0.00 -0.03 56 8 0.01 -0.05 -0.06 -0.01 0.01 0.02 -0.01 0.00 -0.01 57 1 -0.09 0.03 -0.02 0.14 -0.02 0.03 0.00 0.07 0.06 58 6 0.06 0.02 -0.06 -0.09 0.15 0.13 0.02 0.05 0.00 59 8 -0.03 0.00 -0.01 -0.08 -0.03 -0.13 -0.04 -0.01 -0.04 60 8 0.02 0.00 0.04 0.11 -0.03 0.05 0.04 0.00 0.04 61 6 -0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 62 1 0.03 0.03 0.00 0.09 0.23 0.01 0.05 0.10 0.00 63 1 0.01 -0.05 0.02 0.02 -0.13 0.08 0.01 -0.06 0.04 64 1 0.00 -0.07 0.03 0.02 -0.08 0.08 0.01 -0.06 0.04 65 6 0.07 0.06 0.00 0.02 0.02 0.01 0.09 0.08 0.03 66 6 -0.04 -0.03 -0.06 -0.01 -0.01 -0.02 -0.07 -0.05 -0.14 67 6 -0.07 -0.01 0.02 -0.02 0.00 0.01 -0.14 -0.02 0.05 68 6 0.07 -0.05 0.06 0.02 -0.01 0.01 0.09 -0.03 0.08 69 6 0.02 0.00 0.04 0.01 -0.01 0.00 0.01 -0.02 0.00 70 1 0.10 0.11 -0.11 0.02 0.04 -0.01 0.07 0.20 -0.08 71 1 -0.12 0.02 0.13 -0.04 0.01 0.05 -0.23 0.04 0.28 72 1 0.06 -0.13 0.07 0.01 -0.02 0.02 0.08 -0.08 0.08 73 1 -0.08 -0.02 0.06 -0.02 -0.01 0.00 -0.11 -0.02 0.00 74 1 0.03 -0.01 -0.10 0.01 -0.01 -0.03 0.07 -0.01 -0.21 75 8 0.05 0.01 0.01 0.01 0.01 0.00 0.09 0.05 0.01 76 8 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.03 -0.03 -0.01 77 1 -0.02 0.03 0.02 -0.01 0.01 0.01 -0.05 0.06 0.06 78 8 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.03 79 1 0.02 -0.03 0.02 0.01 -0.02 0.01 0.03 -0.11 0.04 80 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 81 1 0.05 -0.04 -0.10 0.00 0.05 -0.02 0.06 -0.04 -0.14 82 6 -0.06 -0.02 -0.02 -0.02 -0.02 0.00 -0.09 -0.07 0.01 83 8 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.01 84 8 0.01 0.02 0.01 0.01 0.00 0.00 0.03 0.00 0.00 85 1 -0.25 -0.12 0.19 -0.15 -0.13 0.11 0.07 0.06 -0.05 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 88 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 89 1 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.02 106 107 108 A A A Frequencies -- 840.5061 845.8827 850.7598 Red. masses -- 4.1897 4.9140 4.0211 Frc consts -- 1.7439 2.0716 1.7148 IR Inten -- 10.2877 5.8054 56.8912 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.03 -0.01 -0.02 0.01 0.01 0.00 0.00 3 6 0.10 -0.01 0.06 0.02 -0.02 0.02 0.02 0.02 0.01 4 6 -0.04 0.05 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 5 6 0.02 0.07 -0.07 0.01 0.03 -0.03 0.00 -0.01 0.00 6 1 0.13 0.11 0.10 0.02 0.00 0.03 0.03 0.03 0.01 7 1 -0.08 0.01 0.08 -0.03 0.01 0.03 -0.01 -0.01 0.00 8 1 0.37 -0.02 0.06 0.16 0.00 0.02 0.01 -0.01 0.01 9 1 -0.10 -0.04 0.00 -0.06 -0.01 0.00 0.02 0.00 0.00 10 8 0.01 -0.09 0.01 0.00 -0.04 0.01 0.00 0.01 0.00 11 8 -0.05 0.06 -0.02 0.00 0.03 -0.01 -0.02 -0.01 0.01 12 8 -0.02 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.00 -0.02 -0.13 0.00 0.00 -0.02 0.00 -0.01 -0.03 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 -0.11 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 0.00 16 6 -0.04 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.08 -0.07 -0.03 -0.03 -0.06 0.00 0.01 -0.02 -0.01 24 6 0.01 -0.05 0.02 0.05 0.09 -0.12 0.06 0.03 -0.03 25 6 0.03 0.16 0.20 -0.02 0.07 0.06 0.02 0.03 0.05 26 6 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.02 0.03 0.01 27 6 -0.02 -0.07 -0.17 0.04 -0.06 0.02 -0.03 0.02 -0.11 28 1 -0.12 0.00 0.02 -0.06 -0.02 0.01 0.03 -0.03 0.01 29 1 0.12 0.26 0.17 0.02 0.03 0.08 0.09 0.02 0.05 30 1 -0.16 -0.10 -0.12 -0.09 -0.03 -0.08 -0.04 0.01 0.05 31 1 0.02 -0.13 -0.25 0.10 -0.05 0.01 -0.05 -0.06 -0.19 32 1 0.06 -0.20 -0.06 0.03 0.07 -0.15 0.09 0.04 -0.02 33 8 0.00 -0.08 -0.09 -0.05 -0.04 -0.06 0.02 -0.03 0.01 34 8 0.02 0.01 0.00 0.07 0.01 0.03 0.01 0.00 -0.05 35 8 0.01 0.01 -0.04 -0.01 -0.06 0.02 0.00 -0.02 0.01 36 1 0.03 0.13 -0.18 0.01 -0.03 -0.04 0.04 -0.03 -0.08 37 8 -0.03 -0.02 0.04 0.01 0.01 -0.01 -0.01 -0.02 0.03 38 1 -0.01 -0.05 0.05 0.01 0.00 -0.01 -0.01 -0.02 0.03 39 6 0.04 0.08 0.06 0.04 0.05 0.02 0.00 0.01 0.01 40 8 -0.07 0.06 -0.03 -0.04 0.03 -0.01 -0.01 0.02 -0.01 41 8 0.06 -0.04 0.06 0.03 -0.02 0.04 0.01 -0.01 0.01 42 6 -0.01 0.00 0.02 -0.05 0.01 -0.07 -0.06 0.04 0.04 43 6 -0.03 0.00 -0.07 0.10 0.05 0.21 0.02 -0.04 0.02 44 6 -0.04 -0.05 0.00 0.02 0.04 0.00 0.04 0.20 -0.04 45 6 0.02 0.01 0.01 -0.05 -0.04 -0.02 -0.02 -0.04 0.00 46 6 0.03 0.07 0.02 -0.07 -0.03 -0.02 0.00 -0.10 0.06 47 1 -0.01 0.02 0.02 -0.05 0.03 -0.07 -0.14 0.14 -0.01 48 1 -0.05 -0.06 0.05 -0.09 0.10 -0.13 0.05 0.22 -0.11 49 1 0.06 0.02 0.00 -0.09 -0.03 0.01 -0.21 -0.17 0.01 50 1 0.03 0.13 0.01 -0.19 -0.05 0.06 0.06 -0.19 0.04 51 1 -0.06 0.09 -0.12 0.22 -0.11 0.28 0.04 -0.22 0.12 52 8 0.02 0.03 0.00 0.01 -0.03 0.02 -0.09 -0.10 0.00 53 8 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.04 -0.01 -0.01 54 8 0.00 0.00 0.04 0.01 0.00 -0.10 0.00 -0.03 -0.01 55 1 0.00 0.04 0.08 0.02 -0.07 -0.10 -0.01 -0.01 -0.12 56 8 0.00 -0.03 -0.02 0.00 0.02 0.03 0.00 0.01 0.01 57 1 0.07 -0.02 0.01 -0.08 0.04 0.02 -0.05 0.05 0.03 58 6 0.01 -0.05 -0.04 -0.04 -0.02 0.02 0.06 0.10 0.01 59 8 0.04 0.01 0.05 0.05 0.01 0.04 -0.11 -0.02 -0.10 60 8 -0.04 0.00 -0.03 -0.03 0.01 -0.04 0.10 0.00 0.10 61 6 0.00 0.00 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.01 62 1 -0.04 -0.10 0.00 -0.05 -0.11 0.01 0.11 0.25 0.00 63 1 -0.01 0.05 -0.03 -0.02 0.03 -0.03 0.03 -0.13 0.08 64 1 -0.01 0.04 -0.03 -0.01 0.04 -0.03 0.02 -0.12 0.10 65 6 -0.02 -0.02 -0.02 0.03 0.06 0.03 -0.01 -0.02 -0.01 66 6 0.01 0.01 0.03 -0.03 -0.03 -0.08 0.05 0.03 0.12 67 6 0.02 0.00 -0.02 -0.07 0.00 0.05 0.12 0.00 -0.05 68 6 -0.01 0.00 -0.01 0.03 0.01 0.02 -0.04 -0.01 -0.04 69 6 -0.02 0.02 0.04 0.05 -0.06 -0.14 0.05 0.01 -0.01 70 1 0.01 -0.06 0.00 -0.06 0.17 0.02 0.06 -0.10 -0.01 71 1 0.05 -0.02 -0.07 -0.13 0.05 0.18 0.20 -0.02 -0.25 72 1 -0.01 -0.01 -0.02 0.02 0.03 0.04 -0.06 -0.02 -0.01 73 1 -0.01 0.01 0.05 0.08 -0.02 -0.18 0.09 0.01 -0.01 74 1 -0.02 0.02 0.05 0.05 -0.05 -0.14 -0.07 -0.03 0.18 75 8 0.00 -0.03 -0.01 -0.01 0.12 0.02 -0.11 -0.01 -0.01 76 8 -0.01 0.01 0.01 0.02 -0.04 -0.02 -0.03 0.01 0.01 77 1 0.01 0.00 -0.01 -0.02 0.01 0.02 0.05 -0.08 -0.06 78 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.03 79 1 -0.01 0.02 -0.01 0.02 -0.07 0.02 -0.02 0.14 -0.04 80 8 0.01 0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.02 81 1 0.00 -0.05 0.01 -0.01 0.07 -0.02 -0.06 0.13 0.11 82 6 0.02 0.04 -0.02 -0.03 -0.12 0.08 0.03 0.00 0.01 83 8 0.01 -0.04 -0.01 -0.06 0.14 0.04 -0.02 0.03 0.01 84 8 -0.03 0.03 0.01 0.09 -0.11 -0.05 0.01 -0.03 -0.01 85 1 -0.09 -0.14 0.00 -0.02 -0.07 -0.02 -0.05 -0.06 0.03 86 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 87 1 -0.01 0.00 0.06 0.03 0.00 -0.19 0.01 0.00 -0.03 88 1 -0.01 0.01 0.04 0.02 -0.04 -0.14 0.01 -0.01 -0.03 89 1 -0.01 0.04 -0.05 0.06 -0.16 0.21 0.01 -0.03 0.05 109 110 111 A A A Frequencies -- 865.7531 871.0005 874.5482 Red. masses -- 4.4581 2.2406 2.2461 Frc consts -- 1.9687 1.0015 1.0122 IR Inten -- 10.3515 5.8972 23.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.02 0.00 0.05 -0.06 -0.02 2 6 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 0.02 -0.02 3 6 0.00 0.01 0.00 0.01 -0.04 0.01 0.03 0.01 0.01 4 6 0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.02 5 6 0.00 0.00 0.01 -0.07 0.02 -0.10 -0.10 -0.05 -0.07 6 1 0.01 0.01 0.00 -0.02 -0.09 0.02 0.01 -0.03 0.01 7 1 0.00 0.00 -0.01 -0.05 0.01 0.17 -0.03 0.01 0.15 8 1 -0.03 0.00 -0.01 0.74 -0.12 0.26 0.68 -0.17 0.28 9 1 0.01 0.00 0.00 -0.05 0.03 -0.02 0.03 0.00 -0.04 10 8 0.00 0.00 0.00 0.01 -0.03 0.02 0.02 0.04 0.01 11 8 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.05 0.01 12 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.05 14 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.02 15 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.02 0.00 16 6 0.00 0.00 0.00 -0.05 -0.02 -0.02 -0.04 -0.03 -0.02 17 8 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.03 0.03 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 20 1 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.02 0.03 -0.07 21 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.02 -0.03 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 23 6 0.01 0.03 0.01 0.05 0.06 -0.02 0.06 -0.01 0.00 24 6 -0.06 -0.08 0.09 0.03 -0.10 0.04 -0.03 0.09 -0.05 25 6 0.01 -0.03 -0.02 -0.05 0.00 -0.01 0.05 -0.05 -0.04 26 6 0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.01 0.05 0.04 27 6 -0.02 0.02 -0.01 0.04 -0.05 0.15 -0.04 0.04 -0.12 28 1 0.01 0.03 0.01 0.03 0.05 -0.06 0.12 -0.07 -0.01 29 1 -0.02 0.01 -0.04 -0.13 0.06 -0.04 0.16 -0.14 0.00 30 1 0.06 0.00 0.02 -0.09 -0.04 -0.12 0.10 0.10 0.19 31 1 -0.05 0.02 0.00 0.04 0.03 0.24 -0.09 -0.06 -0.22 32 1 -0.03 -0.09 0.10 0.15 -0.20 0.02 -0.14 0.23 0.00 33 8 0.03 0.03 0.03 -0.04 0.03 -0.01 0.03 0.00 0.05 34 8 -0.06 -0.01 -0.03 0.05 0.01 -0.03 -0.04 -0.01 0.02 35 8 0.01 0.05 -0.02 0.02 0.04 -0.03 -0.02 -0.04 0.04 36 1 0.00 0.04 0.00 0.03 -0.02 0.00 -0.03 -0.02 0.03 37 8 -0.01 0.00 0.01 0.02 0.03 -0.04 -0.01 -0.03 0.04 38 1 -0.01 0.00 0.00 0.02 0.01 -0.02 0.00 0.01 -0.03 39 6 -0.01 -0.03 -0.01 -0.05 -0.04 0.01 -0.01 -0.01 0.01 40 8 0.02 -0.02 0.00 0.03 -0.02 0.00 -0.01 0.02 0.00 41 8 -0.02 0.01 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 42 6 0.05 0.00 -0.03 -0.06 0.02 0.03 0.05 -0.02 -0.02 43 6 -0.08 0.02 -0.04 0.00 0.01 -0.01 0.00 -0.02 0.00 44 6 -0.08 -0.06 -0.02 0.00 0.04 -0.01 0.00 -0.04 0.01 45 6 0.04 -0.01 0.05 0.01 -0.03 0.02 -0.01 0.03 -0.03 46 6 0.11 0.14 0.05 -0.02 0.00 0.00 0.02 0.00 0.00 47 1 0.08 -0.04 -0.01 -0.08 0.07 0.01 0.06 -0.06 -0.01 48 1 -0.13 -0.05 0.02 -0.03 0.06 -0.03 0.04 -0.06 0.04 49 1 0.05 -0.06 0.02 -0.01 -0.05 0.02 0.01 0.06 -0.02 50 1 0.18 0.35 -0.05 -0.01 0.02 -0.01 0.02 -0.04 0.01 51 1 -0.12 0.12 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 52 8 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 53 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 54 8 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 55 1 0.01 0.08 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 56 8 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 57 1 0.04 0.00 0.00 -0.03 0.03 0.02 0.02 -0.04 -0.02 58 6 -0.03 -0.02 -0.01 0.03 0.00 -0.02 -0.02 0.00 0.02 59 8 0.05 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 60 8 -0.03 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 61 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 62 1 -0.05 -0.11 0.01 0.01 0.01 0.00 0.00 0.00 0.00 63 1 -0.02 0.04 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 64 1 -0.01 0.03 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 65 6 0.04 0.03 -0.08 0.01 0.00 0.00 -0.01 0.00 -0.01 66 6 0.04 0.02 0.11 0.00 0.00 0.01 0.00 0.00 -0.02 67 6 0.09 -0.01 -0.05 0.01 0.00 -0.01 -0.02 0.00 0.01 68 6 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.10 -0.01 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 70 1 0.11 0.02 -0.15 0.02 -0.01 -0.01 -0.04 0.01 0.01 71 1 0.15 0.00 -0.22 0.02 0.00 -0.03 -0.03 0.00 0.04 72 1 -0.02 -0.15 0.06 0.00 -0.01 0.00 0.01 0.01 0.00 73 1 0.14 -0.01 -0.09 -0.01 0.00 0.01 0.01 0.00 -0.01 74 1 -0.06 -0.06 0.15 -0.01 0.00 0.02 0.02 0.00 -0.03 75 8 -0.14 0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 76 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.05 -0.10 -0.06 0.00 -0.01 -0.01 0.00 0.01 0.01 78 8 -0.01 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.03 0.16 -0.05 0.00 0.02 -0.01 0.01 -0.03 0.01 80 8 -0.03 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 82 6 0.05 -0.08 0.06 -0.01 0.00 0.00 0.01 0.00 0.00 83 8 -0.10 0.16 0.04 0.00 -0.01 0.00 -0.01 0.01 0.00 84 8 0.08 -0.13 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 85 1 -0.02 0.03 0.03 0.05 0.05 -0.02 0.00 0.02 0.00 86 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.04 -0.02 -0.16 0.00 0.00 0.01 0.00 0.00 -0.01 88 1 0.03 -0.05 -0.13 0.00 0.00 0.01 0.00 0.00 -0.01 89 1 0.08 -0.20 0.30 0.00 0.01 -0.01 0.01 -0.01 0.02 112 113 114 A A A Frequencies -- 883.1998 895.7975 897.5574 Red. masses -- 4.3401 5.0257 4.1810 Frc consts -- 1.9947 2.3761 1.9845 IR Inten -- 13.5638 18.6389 1.6005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.03 -0.11 -0.03 -0.01 0.05 0.01 2 6 0.00 0.00 0.00 0.07 -0.08 0.00 -0.03 0.04 0.00 3 6 0.00 0.00 0.00 -0.15 -0.07 -0.04 0.06 0.03 0.01 4 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 5 6 0.01 0.01 0.00 -0.11 -0.17 0.03 0.05 0.08 -0.02 6 1 0.00 0.00 0.00 -0.10 -0.01 -0.09 0.04 -0.01 0.04 7 1 0.00 0.00 -0.01 0.07 0.12 -0.08 -0.03 -0.05 0.04 8 1 -0.05 0.03 -0.03 0.16 -0.26 0.14 -0.05 0.12 -0.05 9 1 -0.01 0.01 0.01 0.12 -0.24 -0.16 -0.05 0.11 0.07 10 8 0.00 -0.02 0.00 -0.02 0.23 0.03 0.01 -0.10 -0.01 11 8 0.00 0.01 0.00 0.12 0.04 0.00 -0.05 -0.02 0.00 12 8 0.00 0.00 0.00 0.03 0.00 -0.05 -0.02 0.00 0.02 13 1 0.00 0.00 0.00 0.01 0.06 0.14 -0.01 -0.02 -0.05 14 8 0.00 0.00 0.00 0.05 0.08 0.03 -0.02 -0.04 -0.01 15 1 0.00 -0.01 0.00 0.08 0.12 0.02 -0.03 -0.05 -0.01 16 6 0.00 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.01 0.01 17 8 0.00 0.00 -0.01 -0.01 0.03 0.05 0.00 -0.01 -0.02 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.01 0.01 20 1 0.00 0.00 0.01 -0.02 0.04 -0.09 0.01 -0.02 0.04 21 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.02 23 6 0.00 0.00 -0.01 -0.18 -0.07 0.03 0.08 0.02 -0.03 24 6 0.03 0.00 -0.01 0.03 0.01 0.01 0.02 0.04 -0.04 25 6 -0.01 0.02 0.01 -0.02 0.07 0.05 0.00 -0.01 -0.03 26 6 -0.01 0.00 -0.01 0.04 -0.07 -0.05 -0.03 0.04 0.03 27 6 0.01 -0.02 0.03 0.02 0.03 0.01 0.00 -0.02 0.01 28 1 -0.01 0.01 -0.01 -0.25 0.02 0.07 0.11 -0.02 -0.06 29 1 -0.03 0.03 0.01 -0.15 0.13 0.03 0.06 -0.06 0.00 30 1 -0.05 -0.02 -0.05 -0.02 -0.11 -0.13 -0.02 0.05 0.05 31 1 0.02 0.00 0.05 0.07 0.11 0.07 -0.02 -0.04 -0.01 32 1 0.05 -0.03 -0.03 0.02 -0.05 -0.04 -0.02 0.09 -0.03 33 8 -0.02 -0.01 -0.02 -0.01 -0.04 -0.07 -0.02 -0.01 0.01 34 8 0.04 0.00 0.00 0.03 0.01 0.02 0.03 0.00 0.03 35 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.02 36 1 -0.01 0.00 0.01 -0.01 0.05 -0.02 -0.04 0.02 0.05 37 8 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 38 1 0.00 0.00 0.00 -0.01 -0.03 0.05 0.00 0.02 -0.03 39 6 0.00 0.00 0.01 0.09 0.07 -0.03 -0.04 -0.02 0.03 40 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 41 8 0.01 0.00 0.00 0.00 -0.02 0.04 0.01 0.00 -0.01 42 6 -0.04 -0.02 0.15 -0.01 -0.02 0.04 -0.02 -0.02 0.08 43 6 -0.04 -0.05 -0.16 -0.06 0.03 -0.02 -0.10 0.04 0.01 44 6 0.05 -0.06 0.01 0.03 -0.05 0.02 0.06 -0.12 0.05 45 6 0.01 0.08 -0.06 0.04 0.02 -0.01 0.04 0.06 -0.04 46 6 -0.03 -0.10 -0.01 -0.06 -0.04 -0.05 -0.09 -0.10 -0.06 47 1 -0.12 -0.01 0.09 -0.02 -0.04 0.04 -0.07 -0.04 0.04 48 1 0.23 -0.14 0.14 0.10 -0.08 0.05 0.22 -0.18 0.11 49 1 0.08 0.16 -0.04 0.13 0.09 0.00 0.20 0.20 -0.03 50 1 0.00 -0.32 0.02 -0.12 -0.10 0.00 -0.11 -0.29 0.01 51 1 -0.17 0.08 -0.20 -0.09 0.12 -0.06 -0.14 0.16 -0.05 52 8 0.01 0.05 -0.05 0.05 0.02 -0.01 0.08 0.07 -0.05 53 8 0.03 0.02 0.07 -0.06 0.00 -0.01 -0.10 0.00 -0.02 54 8 -0.02 0.01 0.08 0.00 0.01 0.01 0.00 0.02 0.01 55 1 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.04 56 8 -0.01 0.02 0.04 -0.01 0.01 0.02 -0.02 0.03 0.04 57 1 0.05 -0.07 -0.03 0.01 -0.01 0.00 0.04 -0.05 -0.02 58 6 0.09 -0.02 -0.04 0.03 -0.01 -0.01 0.04 -0.03 -0.01 59 8 -0.08 -0.02 -0.05 -0.03 -0.01 -0.02 -0.04 -0.02 -0.02 60 8 0.03 0.01 0.06 0.01 0.00 0.02 0.00 0.00 0.02 61 6 0.00 0.06 -0.02 0.00 0.03 -0.01 0.01 0.05 -0.01 62 1 0.07 0.18 -0.02 0.03 0.07 -0.01 0.03 0.09 -0.02 63 1 0.03 -0.01 0.03 0.01 0.00 0.01 0.02 0.02 0.00 64 1 0.02 -0.03 0.04 0.01 0.00 0.01 0.01 0.01 0.01 65 6 -0.13 -0.04 -0.14 0.10 0.05 0.01 0.19 0.10 0.04 66 6 0.01 0.01 -0.05 -0.01 -0.01 0.03 -0.03 -0.02 0.04 67 6 -0.12 -0.02 0.02 0.06 0.00 -0.02 0.12 0.01 -0.01 68 6 0.04 0.00 0.04 0.01 -0.04 0.00 0.01 -0.05 -0.02 69 6 -0.01 0.03 -0.02 0.01 -0.02 0.00 0.00 -0.05 -0.02 70 1 -0.26 0.04 -0.04 0.18 0.03 -0.08 0.33 0.06 -0.13 71 1 -0.14 -0.03 0.11 0.08 0.03 -0.07 0.14 0.07 -0.09 72 1 0.05 -0.09 0.01 -0.01 -0.02 0.03 -0.03 0.03 0.04 73 1 0.13 0.09 -0.10 -0.07 -0.07 0.06 -0.12 -0.17 0.12 74 1 0.11 0.05 -0.09 -0.07 -0.04 0.05 -0.13 -0.08 0.08 75 8 0.05 0.05 0.01 -0.04 -0.02 0.00 -0.07 -0.03 0.00 76 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.04 0.02 0.01 -0.03 -0.02 0.00 -0.05 -0.02 78 8 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.02 0.04 -0.03 79 1 0.03 -0.11 0.04 -0.03 0.08 -0.03 -0.05 0.13 -0.05 80 8 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.03 0.01 0.04 81 1 0.04 -0.10 -0.09 -0.01 -0.04 0.01 -0.03 -0.04 0.04 82 6 0.16 0.01 0.03 -0.05 -0.03 -0.01 -0.12 -0.06 -0.01 83 8 -0.10 0.12 0.02 0.01 0.01 0.00 0.03 0.00 0.00 84 8 0.03 -0.11 -0.03 0.01 0.01 0.00 0.02 0.02 0.01 85 1 0.03 0.00 -0.02 -0.04 -0.08 0.02 0.06 0.03 -0.04 86 6 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 0.04 -0.03 -0.08 0.00 0.00 0.00 -0.01 0.01 -0.01 88 1 0.03 -0.04 -0.08 0.00 0.00 0.01 0.00 0.00 0.02 89 1 0.07 -0.15 0.25 0.00 0.00 0.00 -0.01 0.01 -0.02 115 116 117 A A A Frequencies -- 922.9778 931.3859 936.6487 Red. masses -- 3.7171 3.5858 3.2555 Frc consts -- 1.8657 1.8327 1.6828 IR Inten -- 42.6187 3.9919 26.9706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.01 -0.02 0.00 2 6 0.01 -0.02 0.00 0.01 0.04 0.01 0.00 -0.03 -0.01 3 6 0.00 -0.01 0.01 -0.08 -0.01 -0.05 0.03 -0.03 0.04 4 6 -0.02 0.01 -0.01 0.05 -0.04 0.02 -0.05 0.04 -0.02 5 6 0.00 -0.02 0.01 -0.03 0.04 -0.01 0.02 -0.03 0.01 6 1 0.02 0.02 0.00 -0.13 -0.10 -0.04 0.06 0.04 0.03 7 1 -0.01 0.02 -0.02 0.06 -0.02 0.01 -0.05 0.03 -0.02 8 1 -0.03 -0.04 -0.03 0.11 0.09 0.11 -0.09 -0.08 -0.10 9 1 -0.01 -0.05 -0.04 0.06 0.11 0.10 -0.05 -0.10 -0.10 10 8 0.00 0.03 0.01 -0.01 -0.05 0.00 0.00 0.04 0.01 11 8 0.00 0.01 0.00 0.07 0.04 0.02 -0.02 0.02 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.02 0.04 0.15 0.01 -0.01 -0.07 14 8 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 15 1 0.00 -0.02 0.00 0.05 0.12 0.02 -0.03 -0.09 -0.01 16 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 23 6 -0.01 0.01 0.03 -0.05 -0.12 0.14 0.02 0.00 0.02 24 6 0.00 -0.07 0.02 -0.03 -0.12 -0.05 0.00 -0.04 -0.01 25 6 0.00 0.00 0.03 0.04 -0.10 -0.03 0.01 -0.01 0.01 26 6 0.00 -0.01 -0.02 -0.10 0.13 0.01 -0.02 0.01 0.00 27 6 0.00 -0.01 0.00 0.10 -0.09 -0.07 0.01 -0.03 0.01 28 1 -0.02 0.04 0.06 -0.16 -0.04 0.10 0.01 0.02 0.03 29 1 0.00 0.05 0.01 0.31 -0.20 0.00 0.05 -0.01 0.01 30 1 -0.03 -0.03 -0.04 -0.16 0.08 0.03 -0.04 0.00 -0.02 31 1 0.03 -0.02 -0.02 0.37 -0.31 -0.38 0.04 -0.05 -0.02 32 1 0.12 -0.14 0.03 0.06 -0.23 -0.08 0.07 -0.08 -0.01 33 8 0.01 0.04 0.01 -0.04 0.21 0.01 0.00 0.04 0.01 34 8 -0.02 0.00 -0.08 0.04 0.01 0.00 0.00 0.01 -0.04 35 8 0.01 0.03 -0.03 0.01 0.04 -0.02 0.00 0.01 -0.01 36 1 0.05 -0.04 -0.05 0.00 0.03 0.00 0.01 0.00 -0.01 37 8 0.00 0.00 0.00 -0.01 -0.05 0.05 0.00 0.00 0.00 38 1 0.00 -0.02 0.03 0.01 -0.05 0.02 0.01 -0.02 0.01 39 6 -0.01 -0.01 -0.01 0.06 0.04 -0.06 -0.01 -0.01 0.00 40 8 0.01 -0.01 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 41 8 -0.01 0.00 -0.01 -0.02 -0.02 0.00 -0.01 0.00 -0.01 42 6 0.00 0.04 0.09 -0.02 0.00 0.00 0.01 0.08 0.01 43 6 -0.01 -0.11 0.07 0.00 0.01 -0.01 -0.06 -0.04 0.12 44 6 -0.01 -0.04 0.01 0.01 0.00 0.00 0.04 -0.03 0.05 45 6 -0.08 0.07 -0.07 0.01 0.00 0.01 -0.03 0.02 -0.05 46 6 0.14 -0.03 0.16 -0.03 -0.01 -0.01 0.03 -0.09 0.07 47 1 -0.18 0.11 -0.03 -0.01 -0.01 0.01 -0.10 0.20 -0.06 48 1 0.12 -0.09 0.07 0.00 0.00 0.00 0.18 -0.08 0.05 49 1 -0.23 -0.02 -0.06 0.02 0.01 0.01 -0.08 0.00 -0.04 50 1 0.35 -0.23 0.07 -0.05 0.01 0.00 0.14 -0.33 0.06 51 1 -0.01 -0.21 0.12 0.00 0.03 -0.02 0.04 -0.15 0.16 52 8 -0.04 0.10 -0.13 0.01 -0.01 0.01 0.03 0.07 -0.06 53 8 0.07 0.01 0.07 -0.01 0.00 0.00 -0.06 0.01 -0.09 54 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 55 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 56 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.03 57 1 0.09 -0.07 -0.02 0.02 0.00 0.01 0.05 -0.03 0.01 58 6 0.01 -0.03 -0.02 0.01 0.00 0.00 -0.05 0.01 0.00 59 8 0.01 0.01 0.01 0.00 0.00 0.00 0.05 0.04 0.03 60 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.02 -0.04 61 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 0.02 62 1 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.13 0.02 63 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 64 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.03 65 6 0.05 0.02 0.03 0.00 0.00 0.00 -0.05 -0.02 0.03 66 6 -0.04 -0.03 -0.07 0.00 0.00 0.00 0.05 0.03 0.08 67 6 0.04 0.06 0.08 0.00 0.00 0.00 -0.06 -0.07 -0.09 68 6 -0.08 0.07 -0.11 0.00 0.00 0.00 0.10 -0.06 0.11 69 6 0.00 -0.12 -0.08 0.00 0.00 0.00 0.01 0.12 0.03 70 1 -0.02 0.08 0.07 0.01 0.00 -0.01 0.01 -0.10 0.03 71 1 0.00 0.11 0.18 0.00 0.00 -0.01 -0.01 -0.12 -0.18 72 1 -0.10 0.34 -0.07 0.00 -0.01 0.00 0.11 -0.37 0.09 73 1 0.07 -0.24 0.07 -0.01 0.00 0.01 -0.03 0.28 -0.17 74 1 -0.03 -0.05 -0.08 0.00 0.00 0.00 0.04 0.05 0.09 75 8 -0.01 0.04 0.03 0.00 0.00 0.00 0.00 -0.03 -0.04 76 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 77 1 -0.04 0.03 0.04 0.00 0.00 0.00 0.04 -0.05 -0.04 78 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 79 1 0.01 -0.10 0.01 0.00 0.01 0.00 -0.01 0.11 -0.01 80 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 81 1 -0.09 0.07 0.18 0.00 -0.02 -0.01 0.08 0.06 -0.18 82 6 -0.05 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.01 83 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 84 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 85 1 0.00 0.02 0.01 -0.06 -0.03 0.04 0.02 0.02 -0.01 86 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 87 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 88 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 89 1 -0.01 0.02 -0.04 0.00 0.00 0.01 -0.01 0.02 -0.04 118 119 120 A A A Frequencies -- 939.0600 954.5838 974.6093 Red. masses -- 3.0764 3.7665 3.9152 Frc consts -- 1.5984 2.0221 2.1911 IR Inten -- 76.5270 11.2640 16.5159 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.09 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.11 0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.14 -0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.20 -0.12 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.15 -0.09 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 0.26 0.24 0.31 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 0.17 0.27 0.29 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.08 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.03 0.24 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.05 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 0.29 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.09 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 24 6 0.02 0.03 0.03 -0.01 0.00 0.00 -0.03 0.01 0.01 25 6 -0.02 0.05 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 26 6 0.05 -0.06 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 27 6 -0.03 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.06 0.01 0.03 0.00 0.00 0.00 0.00 -0.02 -0.03 29 1 -0.17 0.11 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 30 1 0.07 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 0.02 31 1 -0.10 0.14 0.06 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.05 0.04 -0.02 0.01 0.00 -0.06 0.02 0.01 33 8 0.03 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.02 0.00 -0.02 0.01 0.02 0.00 0.02 0.01 0.02 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 36 1 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.04 0.04 0.04 37 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 0.03 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 39 6 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 41 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 42 6 0.01 0.03 0.01 0.04 0.12 -0.05 0.01 0.08 0.00 43 6 -0.02 -0.03 0.04 0.00 -0.04 -0.08 -0.08 0.03 -0.14 44 6 0.01 -0.01 0.02 0.07 0.06 0.00 0.05 0.00 -0.05 45 6 -0.02 0.01 -0.02 -0.01 -0.04 -0.01 0.05 -0.02 0.01 46 6 0.04 -0.02 0.04 -0.01 -0.10 -0.02 -0.01 -0.09 -0.06 47 1 -0.04 0.08 -0.02 0.07 0.27 -0.03 0.06 0.17 0.03 48 1 0.07 -0.03 0.02 0.15 0.03 0.03 0.14 -0.04 0.03 49 1 -0.06 -0.02 -0.02 -0.05 -0.06 0.00 0.08 0.01 0.02 50 1 0.09 -0.12 0.03 0.01 -0.30 0.01 0.01 -0.24 -0.03 51 1 0.01 -0.08 0.06 -0.02 0.00 -0.10 -0.28 0.26 -0.23 52 8 0.00 0.03 -0.04 0.00 -0.04 0.04 -0.01 -0.06 0.04 53 8 -0.01 0.00 -0.02 0.00 0.01 0.01 0.01 0.00 0.06 54 8 0.00 0.00 -0.02 0.00 -0.01 0.03 -0.01 0.01 0.09 55 1 0.00 0.00 -0.03 -0.01 -0.04 -0.10 -0.03 0.03 -0.01 56 8 0.00 0.00 0.01 0.00 0.02 0.02 -0.01 0.02 0.02 57 1 0.01 -0.01 0.00 -0.02 0.04 0.04 -0.01 0.02 0.02 58 6 -0.02 0.00 0.00 -0.10 0.09 -0.01 -0.05 0.08 -0.03 59 8 0.02 0.01 0.01 0.10 0.10 0.04 0.07 0.11 0.01 60 8 -0.01 -0.01 -0.01 -0.04 -0.04 -0.05 -0.02 -0.02 -0.02 61 6 0.00 -0.02 0.01 -0.03 -0.17 0.05 -0.04 -0.15 0.04 62 1 -0.02 -0.05 0.01 -0.08 -0.25 0.05 -0.05 -0.16 0.04 63 1 -0.01 0.00 -0.01 -0.05 -0.07 -0.02 -0.03 -0.08 0.00 64 1 -0.01 0.00 -0.01 -0.05 -0.05 -0.02 -0.04 -0.07 0.01 65 6 -0.01 -0.01 0.01 0.05 0.06 -0.12 -0.01 -0.07 0.08 66 6 0.01 0.01 0.02 -0.05 -0.03 -0.03 0.04 0.03 0.00 67 6 -0.02 -0.02 -0.02 0.06 0.03 0.03 -0.04 0.02 0.02 68 6 0.02 -0.01 0.02 -0.03 -0.01 -0.04 -0.03 0.04 -0.01 69 6 0.01 0.03 0.00 -0.11 -0.02 0.12 0.14 -0.05 -0.14 70 1 -0.01 -0.03 0.02 0.10 0.12 -0.27 -0.08 -0.10 0.24 71 1 -0.01 -0.03 -0.04 0.04 0.08 0.08 -0.03 -0.01 0.01 72 1 0.03 -0.09 0.02 -0.03 0.16 -0.03 -0.04 -0.01 0.01 73 1 0.01 0.07 -0.05 -0.27 -0.21 0.38 0.37 0.08 -0.32 74 1 0.01 0.01 0.02 -0.08 -0.03 0.00 0.09 0.01 -0.04 75 8 0.00 -0.01 -0.01 0.04 -0.05 0.02 -0.06 0.08 0.00 76 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.03 -0.01 77 1 0.01 -0.01 -0.01 -0.02 0.03 0.02 0.01 0.00 0.00 78 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 79 1 0.00 0.02 0.00 -0.02 0.02 -0.01 0.03 -0.07 0.02 80 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 81 1 0.02 0.03 -0.04 -0.03 0.06 0.06 -0.02 -0.03 0.05 82 6 0.00 0.00 0.00 0.06 0.00 -0.07 -0.05 0.00 0.08 83 8 0.00 -0.01 0.00 -0.05 0.08 -0.05 0.04 -0.07 0.07 84 8 0.00 0.00 0.00 0.01 -0.04 0.01 -0.01 0.03 -0.01 85 1 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.01 -0.02 -0.01 86 6 0.00 0.00 -0.01 0.01 -0.04 0.13 -0.01 0.05 -0.13 87 1 0.00 0.00 0.00 0.02 -0.04 0.04 -0.01 0.05 -0.06 88 1 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.07 89 1 0.00 0.01 -0.02 0.02 -0.08 0.16 -0.02 0.06 -0.14 121 122 123 A A A Frequencies -- 984.3656 999.2474 1000.0467 Red. masses -- 4.6520 3.8057 4.2723 Frc consts -- 2.6559 2.2389 2.5174 IR Inten -- 151.8909 33.8580 52.2058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.21 0.01 0.00 -0.03 -0.01 0.00 0.02 2 6 0.17 -0.14 -0.19 0.03 -0.01 0.01 -0.02 0.01 -0.01 3 6 0.00 0.04 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 4 6 0.17 -0.02 -0.10 -0.01 -0.01 0.01 0.01 0.01 -0.01 5 6 -0.13 0.01 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 6 1 0.06 0.26 0.10 -0.02 0.02 -0.01 0.01 -0.01 0.01 7 1 0.22 0.01 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 -0.27 0.05 -0.02 0.08 0.04 0.02 -0.05 -0.02 9 1 0.08 -0.21 -0.29 0.01 0.02 0.04 0.00 -0.01 -0.03 10 8 -0.04 0.07 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.01 11 8 -0.10 0.04 -0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 12 8 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 0.03 0.07 0.00 0.02 0.03 0.00 -0.01 -0.02 14 8 -0.06 -0.07 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 15 1 0.09 0.25 0.05 0.01 0.02 0.00 -0.01 -0.01 0.00 16 6 -0.03 0.15 0.06 0.01 -0.02 -0.01 -0.01 0.02 0.01 17 8 0.00 -0.01 -0.14 0.00 0.00 0.02 0.00 0.00 -0.01 18 8 0.02 -0.02 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 19 6 0.04 -0.09 0.10 -0.01 0.01 -0.02 0.00 -0.01 0.01 20 1 0.08 -0.11 0.23 -0.01 0.02 -0.03 0.01 -0.01 0.02 21 1 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.04 0.13 0.00 0.01 -0.02 0.00 0.00 0.01 23 6 0.06 0.01 -0.01 0.03 0.15 0.17 -0.02 -0.09 -0.10 24 6 0.02 0.00 -0.01 0.09 0.02 -0.10 -0.04 -0.01 0.05 25 6 0.03 -0.01 0.01 0.08 0.04 0.10 -0.05 -0.02 -0.06 26 6 -0.03 0.00 0.00 -0.05 -0.05 -0.09 0.02 0.03 0.05 27 6 0.00 -0.02 0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 28 1 0.05 0.02 -0.01 -0.01 0.31 0.41 0.01 -0.19 -0.25 29 1 0.09 -0.03 0.02 0.17 -0.02 0.13 -0.10 0.01 -0.07 30 1 -0.05 -0.01 -0.02 -0.15 -0.11 -0.16 0.08 0.06 0.09 31 1 -0.02 -0.02 0.03 0.06 -0.09 -0.12 -0.04 0.06 0.08 32 1 -0.01 0.01 -0.01 0.03 0.01 -0.13 0.01 -0.01 0.08 33 8 -0.01 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.01 0.02 34 8 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.04 0.00 0.00 35 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 36 1 0.01 0.01 -0.04 0.05 0.07 -0.19 -0.03 -0.04 0.11 37 8 0.01 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 38 1 0.06 -0.09 0.05 -0.04 -0.12 0.21 0.02 0.07 -0.12 39 6 -0.02 -0.02 0.01 -0.11 -0.06 0.02 0.06 0.03 -0.01 40 8 0.00 0.01 0.00 0.08 -0.08 0.01 -0.05 0.05 -0.01 41 8 0.00 0.00 -0.01 -0.04 0.02 -0.07 0.02 -0.01 0.04 42 6 0.01 0.00 -0.01 0.05 -0.04 -0.09 -0.04 0.02 0.03 43 6 0.00 0.00 -0.01 -0.03 0.02 -0.01 -0.04 0.00 0.06 44 6 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.02 0.01 0.02 45 6 0.00 0.01 0.00 -0.01 0.04 -0.01 0.02 -0.02 0.01 46 6 -0.01 0.00 0.00 -0.08 -0.01 0.07 0.02 0.00 -0.03 47 1 0.02 0.00 0.00 0.07 -0.01 -0.08 -0.05 0.02 0.03 48 1 0.01 0.00 0.00 0.12 -0.04 0.01 -0.04 0.02 -0.01 49 1 0.01 0.01 0.00 0.01 0.04 -0.02 0.01 -0.02 0.01 50 1 -0.01 -0.01 0.00 -0.17 0.02 0.12 0.06 0.00 -0.05 51 1 -0.01 0.01 -0.01 -0.03 0.12 -0.06 0.02 -0.06 0.08 52 8 0.00 0.00 0.00 0.02 0.00 0.05 0.02 0.02 -0.02 53 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 54 8 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.03 55 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.02 0.00 56 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 57 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 58 6 -0.01 0.00 0.00 -0.04 0.01 0.04 0.02 -0.01 -0.01 59 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.05 -0.01 -0.01 66 6 0.00 0.00 0.00 0.11 0.12 -0.01 0.20 0.23 -0.01 67 6 0.00 0.00 0.00 -0.07 0.07 0.06 -0.13 0.12 0.11 68 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.08 -0.03 0.00 69 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 0.06 70 1 0.00 0.00 0.00 0.15 -0.11 -0.05 0.29 -0.20 -0.12 71 1 0.00 0.00 0.00 -0.05 0.04 0.04 -0.10 0.09 0.07 72 1 0.00 0.00 0.00 -0.02 -0.03 -0.04 -0.04 -0.07 -0.07 73 1 0.01 0.00 -0.01 0.00 -0.04 0.06 -0.05 -0.09 0.15 74 1 0.00 0.00 0.00 0.14 0.07 -0.06 0.27 0.13 -0.10 75 8 0.00 0.00 0.00 -0.07 -0.02 -0.01 -0.14 -0.06 -0.02 76 8 0.00 0.00 0.00 0.01 -0.04 -0.02 0.02 -0.08 -0.04 77 1 0.00 0.00 0.00 0.00 0.04 0.03 0.01 0.07 0.06 78 8 0.00 0.00 0.00 0.01 -0.03 0.03 0.02 -0.05 0.05 79 1 0.00 0.00 0.00 0.09 -0.20 0.07 0.18 -0.37 0.13 80 8 0.00 0.00 0.00 0.03 -0.01 -0.03 0.06 -0.01 -0.07 81 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 0.05 0.03 82 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 83 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.03 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 0.00 0.03 0.03 0.04 -0.02 -0.02 -0.02 86 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.02 0.05 87 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.05 88 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 0.04 89 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 124 125 126 A A A Frequencies -- 1013.5513 1020.0477 1029.1089 Red. masses -- 4.3978 3.8889 3.1740 Frc consts -- 2.6618 2.3840 1.9805 IR Inten -- 467.4204 106.3524 110.3109 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.14 0.01 0.00 -0.01 0.03 0.02 -0.03 2 6 0.19 -0.16 -0.02 0.04 -0.02 -0.02 -0.12 -0.07 0.22 3 6 -0.07 0.06 -0.03 -0.02 0.00 -0.01 0.03 0.08 0.03 4 6 0.00 -0.08 0.07 0.00 -0.01 0.01 0.06 -0.08 -0.12 5 6 0.02 0.06 -0.03 0.01 0.01 -0.01 -0.12 -0.03 0.11 6 1 0.05 0.36 0.01 0.00 0.04 0.00 0.16 0.36 -0.02 7 1 0.07 -0.03 -0.10 0.01 0.00 -0.01 0.20 0.08 -0.42 8 1 -0.13 0.47 0.23 -0.02 0.05 0.01 0.02 0.23 0.43 9 1 0.05 0.01 0.15 0.01 0.00 0.01 -0.21 -0.22 0.01 10 8 -0.12 -0.05 0.14 -0.02 -0.01 0.03 0.08 0.02 -0.12 11 8 -0.15 0.04 -0.05 -0.02 0.02 0.00 -0.02 0.06 -0.05 12 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.04 13 1 0.01 0.05 0.12 0.00 0.02 0.02 0.02 -0.09 -0.08 14 8 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.02 15 1 0.09 0.16 0.02 0.01 0.02 0.00 0.09 0.19 0.08 16 6 0.05 -0.12 -0.07 0.01 -0.01 -0.01 -0.02 -0.01 0.00 17 8 0.01 -0.01 0.12 0.00 0.00 0.01 0.01 -0.01 0.01 18 8 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 19 6 -0.03 0.07 -0.08 0.00 0.01 -0.01 -0.01 0.01 -0.01 20 1 -0.07 0.08 -0.17 -0.01 0.01 -0.02 0.00 0.00 0.00 21 1 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 -0.02 0.03 -0.12 0.00 0.00 -0.01 0.00 0.01 0.00 23 6 0.06 -0.07 -0.07 0.01 0.09 0.11 0.05 0.01 -0.02 24 6 0.04 0.00 0.04 -0.10 0.03 -0.01 -0.06 -0.02 -0.03 25 6 0.04 -0.03 0.00 0.03 0.02 0.00 0.01 0.01 0.01 26 6 -0.07 0.00 0.02 0.04 0.00 -0.03 -0.01 -0.01 0.01 27 6 0.01 0.02 0.06 0.01 -0.02 -0.03 -0.03 -0.06 0.02 28 1 0.08 -0.16 -0.23 -0.03 0.22 0.29 0.04 0.03 0.02 29 1 0.08 -0.04 0.00 0.08 -0.01 0.02 0.12 -0.03 0.02 30 1 -0.07 0.00 0.02 0.04 -0.01 -0.03 -0.04 -0.02 -0.05 31 1 -0.04 0.07 0.14 0.06 -0.11 -0.14 0.01 0.00 0.07 32 1 0.00 -0.01 0.02 -0.32 0.07 -0.06 -0.02 0.00 -0.01 33 8 -0.01 0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 0.03 34 8 -0.04 0.00 0.01 0.03 0.00 0.13 0.04 0.00 0.00 35 8 0.00 0.01 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 36 1 0.03 0.00 -0.04 -0.05 0.07 0.01 -0.01 0.03 0.00 37 8 0.01 0.03 -0.05 -0.01 -0.02 0.02 0.01 0.01 -0.02 38 1 0.02 -0.11 0.13 0.00 -0.03 0.02 -0.01 0.02 0.00 39 6 0.04 0.01 0.00 -0.07 -0.03 0.02 -0.02 -0.01 0.01 40 8 -0.04 0.05 0.00 0.05 -0.05 0.00 0.00 0.01 0.00 41 8 0.02 -0.01 0.02 -0.02 0.01 -0.04 0.00 0.00 -0.01 42 6 0.02 0.00 0.01 -0.08 0.06 0.17 -0.02 0.00 0.00 43 6 0.01 0.00 0.00 0.06 0.01 0.03 0.00 0.01 0.00 44 6 0.00 0.00 0.00 -0.07 0.00 0.03 -0.01 0.00 0.00 45 6 -0.01 0.00 0.00 0.05 -0.06 0.00 0.01 0.00 0.00 46 6 0.01 0.00 -0.01 0.15 0.03 -0.22 0.00 -0.01 0.00 47 1 0.02 -0.01 0.01 -0.06 -0.09 0.18 -0.02 0.00 0.00 48 1 0.00 0.00 0.01 -0.34 0.10 -0.03 -0.03 0.01 -0.01 49 1 -0.01 0.01 0.00 0.16 0.06 0.03 0.02 0.00 0.00 50 1 0.02 0.00 -0.01 0.28 -0.11 -0.26 0.01 -0.01 -0.01 51 1 0.00 -0.02 0.01 0.08 -0.20 0.14 0.01 0.01 0.00 52 8 -0.01 0.00 -0.01 -0.04 -0.03 -0.09 0.00 0.00 0.00 53 8 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 54 8 0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 0.00 0.00 55 1 0.00 -0.01 -0.01 0.02 0.00 0.07 0.00 0.01 0.02 56 8 0.00 0.00 0.00 -0.02 0.03 0.03 0.00 0.00 0.00 57 1 -0.02 0.01 0.00 0.05 0.03 0.05 0.03 -0.02 -0.01 58 6 0.00 0.00 0.00 0.07 -0.01 -0.09 0.01 0.00 0.00 59 8 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 -0.02 -0.06 0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 70 1 0.01 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 81 1 0.00 0.01 0.00 -0.01 0.05 0.02 0.00 -0.01 0.00 82 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.01 -0.02 0.03 0.01 0.02 -0.01 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1044.9162 1050.5145 1053.5299 Red. masses -- 5.3931 3.8086 3.9495 Frc consts -- 3.4694 2.4764 2.5828 IR Inten -- 159.2570 588.8386 53.4750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 2 6 -0.02 0.00 0.02 0.06 0.03 0.00 0.01 -0.05 -0.05 3 6 0.01 0.01 0.01 -0.06 -0.05 -0.02 0.03 0.04 0.00 4 6 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.02 0.00 0.01 5 6 -0.01 -0.01 0.01 0.02 0.00 -0.03 0.00 0.01 0.00 6 1 0.01 0.01 0.00 -0.09 -0.11 -0.01 0.06 0.12 0.01 7 1 0.01 0.01 -0.02 -0.05 -0.03 0.08 0.03 0.00 -0.03 8 1 0.00 -0.01 0.02 0.01 -0.04 -0.08 -0.02 0.07 0.04 9 1 -0.03 -0.02 -0.01 0.11 0.08 0.06 -0.03 -0.04 -0.05 10 8 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.03 0.00 0.04 11 8 0.00 -0.01 0.00 0.07 0.06 0.01 -0.06 -0.05 -0.01 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 1 0.00 -0.01 -0.02 -0.01 0.04 0.09 0.01 0.00 -0.05 14 8 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 -0.02 0.00 15 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.01 0.04 0.00 16 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 20 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 23 6 0.01 -0.02 0.02 -0.03 0.06 -0.13 0.00 0.00 0.08 24 6 0.06 0.01 0.02 -0.14 -0.01 -0.03 -0.11 -0.05 -0.06 25 6 -0.01 -0.01 0.00 0.12 0.01 0.00 -0.11 0.05 -0.01 26 6 -0.01 0.01 0.00 -0.09 -0.04 -0.01 0.15 0.00 0.01 27 6 0.01 0.01 0.01 -0.08 -0.09 0.00 0.04 0.07 -0.03 28 1 0.01 -0.03 -0.02 -0.06 0.11 -0.06 0.05 0.00 0.16 29 1 -0.07 0.01 -0.01 0.51 -0.12 0.05 -0.34 0.09 -0.04 30 1 0.01 0.02 0.03 -0.26 -0.13 -0.16 0.26 0.06 0.08 31 1 0.03 -0.01 -0.02 -0.14 0.03 0.14 0.05 0.01 -0.08 32 1 0.02 -0.03 -0.02 -0.11 0.22 0.12 0.08 -0.13 -0.05 33 8 -0.02 0.00 -0.03 0.06 -0.03 0.11 0.02 0.02 0.00 34 8 -0.04 0.00 0.02 0.08 0.01 -0.02 0.10 0.00 -0.06 35 8 0.00 0.01 -0.01 -0.02 -0.03 0.04 0.01 0.00 -0.02 36 1 0.02 -0.03 -0.01 -0.03 0.12 -0.07 -0.06 -0.01 0.14 37 8 0.00 0.00 0.00 0.01 0.03 -0.05 -0.02 -0.03 0.05 38 1 0.00 0.01 -0.01 -0.02 -0.10 0.17 0.03 0.09 -0.19 39 6 0.01 0.00 0.00 -0.01 -0.02 0.02 -0.01 0.00 -0.01 40 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 41 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 -0.02 42 6 0.06 0.05 0.03 -0.07 -0.03 -0.02 -0.14 -0.12 -0.10 43 6 0.08 -0.03 -0.04 -0.14 -0.04 0.08 0.01 0.06 0.05 44 6 0.03 0.02 0.03 -0.06 0.05 0.01 -0.08 -0.05 0.00 45 6 -0.05 -0.02 0.00 0.06 0.01 0.05 0.10 0.07 -0.05 46 6 0.00 0.03 -0.02 -0.02 -0.03 -0.01 0.00 -0.07 0.11 47 1 0.08 0.05 0.03 -0.03 -0.02 0.01 -0.24 -0.10 -0.16 48 1 0.02 0.02 0.04 -0.02 0.04 -0.03 -0.13 -0.02 -0.07 49 1 -0.05 -0.01 0.01 0.06 -0.01 0.04 0.14 0.04 -0.09 50 1 0.00 -0.03 -0.01 -0.01 0.07 -0.05 -0.06 0.03 0.12 51 1 0.08 -0.13 0.01 -0.03 -0.01 0.04 0.10 0.17 -0.03 52 8 -0.03 -0.02 -0.02 0.08 0.06 0.03 0.03 0.01 0.07 53 8 -0.07 0.02 0.01 0.08 -0.04 -0.04 0.03 -0.03 -0.03 54 8 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.01 0.01 -0.01 55 1 0.00 -0.04 -0.08 0.01 0.08 0.13 0.01 0.07 0.18 56 8 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.02 0.03 57 1 -0.04 0.05 0.03 0.06 -0.02 -0.01 0.09 -0.18 -0.12 58 6 -0.02 -0.01 0.01 0.02 0.00 -0.01 0.03 0.02 0.00 59 8 0.00 -0.05 0.02 0.00 0.04 -0.01 0.00 0.10 -0.04 60 8 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.02 0.02 61 6 0.02 0.05 0.00 -0.01 -0.03 0.00 -0.04 -0.09 0.00 62 1 -0.02 -0.03 0.00 0.02 0.03 0.00 0.04 0.09 0.01 63 1 0.00 0.05 -0.01 0.00 -0.03 0.01 0.01 -0.11 0.03 64 1 0.01 0.04 -0.03 -0.01 -0.03 0.02 -0.02 -0.09 0.06 65 6 -0.03 0.10 -0.20 -0.05 0.01 -0.05 -0.03 0.02 -0.04 66 6 0.02 0.05 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 67 6 0.02 0.03 0.06 0.02 0.02 0.01 0.01 0.01 0.01 68 6 0.01 -0.07 -0.05 0.00 0.00 -0.05 -0.01 -0.01 -0.02 69 6 -0.03 0.05 0.05 0.01 0.01 0.03 -0.01 0.01 0.03 70 1 0.14 0.10 -0.47 -0.03 0.05 -0.13 0.00 0.04 -0.12 71 1 -0.01 0.09 0.09 0.01 0.03 0.04 0.00 0.02 0.02 72 1 0.01 -0.03 -0.05 -0.02 0.00 -0.03 0.00 0.01 -0.03 73 1 -0.18 -0.13 0.28 0.02 -0.08 0.14 -0.05 -0.05 0.11 74 1 -0.01 0.03 0.00 -0.04 0.00 0.01 -0.03 0.00 0.01 75 8 0.02 -0.11 0.00 0.03 -0.01 0.01 0.02 -0.03 0.00 76 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 0.05 0.04 -0.01 0.01 0.01 -0.01 0.01 0.01 78 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.06 -0.10 0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.00 80 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 81 1 -0.03 0.05 0.04 -0.02 0.00 0.04 0.00 -0.04 0.00 82 6 0.05 0.01 0.12 0.03 0.01 0.03 0.02 0.01 0.02 83 8 0.02 -0.10 0.30 0.00 -0.02 0.06 0.00 -0.02 0.05 84 8 0.01 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 85 1 0.00 0.03 -0.01 -0.01 -0.06 0.00 -0.01 -0.09 0.03 86 6 -0.06 0.15 -0.28 -0.01 0.03 -0.06 -0.01 0.03 -0.05 87 1 0.02 0.11 -0.26 0.01 0.02 -0.06 0.01 0.02 -0.05 88 1 -0.05 0.05 -0.26 -0.01 0.01 -0.06 -0.01 0.01 -0.05 89 1 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 130 131 132 A A A Frequencies -- 1056.6778 1057.8244 1068.2610 Red. masses -- 5.7267 4.0980 3.6762 Frc consts -- 3.7674 2.7018 2.4718 IR Inten -- 92.3328 133.3504 12.2937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.06 0.01 0.04 -0.01 0.04 0.03 -0.08 0.00 -0.01 3 6 0.03 0.01 0.02 -0.01 -0.02 0.00 0.06 0.04 0.01 4 6 0.01 0.02 -0.02 -0.01 0.01 0.01 0.04 0.06 0.02 5 6 -0.02 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 6 1 0.02 -0.02 0.00 -0.05 -0.12 -0.01 0.03 -0.04 -0.01 7 1 0.02 0.03 -0.03 -0.04 -0.01 0.08 0.00 0.02 0.08 8 1 0.01 -0.03 0.02 0.02 -0.09 -0.07 0.02 -0.09 -0.05 9 1 -0.07 -0.03 -0.02 0.04 0.04 0.04 -0.05 -0.02 -0.04 10 8 0.03 0.00 -0.04 0.02 0.00 -0.03 0.02 0.01 -0.02 11 8 -0.02 -0.03 0.00 0.03 0.00 0.01 -0.06 -0.11 0.02 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 13 1 0.00 -0.04 -0.05 -0.01 0.00 0.03 0.00 -0.04 -0.09 14 8 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.04 -0.02 15 1 -0.01 0.00 0.01 -0.02 -0.04 -0.01 -0.02 0.00 0.00 16 6 -0.01 0.01 0.00 -0.01 0.02 0.02 0.00 0.00 -0.01 17 8 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.01 -0.01 20 1 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 22 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 23 6 0.04 -0.06 0.06 -0.01 -0.03 -0.06 0.01 -0.10 0.09 24 6 0.24 0.05 0.06 0.04 -0.01 0.00 -0.05 -0.03 -0.07 25 6 0.00 -0.06 0.02 0.08 -0.03 0.05 0.06 0.00 0.08 26 6 -0.07 0.01 -0.02 -0.11 -0.05 -0.02 -0.07 -0.12 -0.07 27 6 0.04 0.05 0.03 -0.04 0.01 0.02 0.04 0.21 0.03 28 1 0.04 -0.14 -0.12 0.03 -0.11 -0.15 0.20 -0.32 -0.04 29 1 -0.14 0.00 0.01 0.28 -0.07 0.06 0.15 -0.09 0.11 30 1 -0.03 0.04 0.05 -0.23 -0.11 -0.10 -0.17 -0.19 -0.10 31 1 0.09 0.01 -0.02 -0.09 0.12 0.15 0.01 0.33 0.17 32 1 0.04 -0.09 -0.08 0.04 0.03 0.03 -0.07 -0.11 -0.13 33 8 -0.07 0.01 -0.09 0.02 0.01 0.05 0.01 0.05 0.01 34 8 -0.16 -0.01 0.07 -0.07 -0.01 -0.02 0.01 0.01 0.03 35 8 0.01 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.02 36 1 0.08 -0.06 -0.10 0.02 0.05 -0.07 0.02 0.12 -0.12 37 8 0.01 0.00 -0.01 0.02 0.04 -0.05 0.01 0.05 -0.04 38 1 -0.02 -0.02 0.07 -0.03 -0.09 0.19 -0.04 -0.12 0.26 39 6 0.03 0.02 -0.01 0.03 0.01 -0.01 0.05 0.04 -0.04 40 8 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 0.00 0.01 41 8 0.00 -0.01 0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 42 6 0.00 -0.16 0.06 -0.02 -0.10 0.01 0.01 0.07 0.01 43 6 -0.16 -0.07 0.10 0.25 0.11 -0.06 -0.05 0.03 0.02 44 6 -0.03 0.05 0.02 -0.05 -0.11 0.01 -0.04 0.01 0.03 45 6 0.00 0.04 0.07 0.02 0.08 -0.08 0.07 0.00 0.01 46 6 -0.02 0.02 -0.08 0.06 -0.02 0.08 0.00 -0.04 -0.03 47 1 0.12 -0.43 0.15 -0.14 -0.25 -0.07 0.01 0.18 0.00 48 1 0.08 0.02 0.01 -0.23 -0.03 -0.03 -0.11 0.04 -0.02 49 1 -0.06 0.04 0.10 0.16 0.14 -0.11 0.20 0.08 0.00 50 1 -0.13 0.24 -0.06 0.07 -0.05 0.09 0.04 -0.15 -0.03 51 1 -0.05 -0.14 0.12 0.21 0.03 -0.01 -0.04 0.00 0.03 52 8 0.09 0.10 -0.01 -0.10 -0.07 -0.02 0.00 -0.02 -0.01 53 8 0.08 -0.03 -0.03 -0.10 0.03 0.04 -0.01 -0.02 -0.05 54 8 0.01 -0.01 -0.05 0.00 0.01 0.01 0.00 -0.01 -0.03 55 1 0.02 0.05 0.07 0.00 -0.03 0.09 0.01 0.04 0.08 56 8 0.02 -0.04 -0.06 -0.02 0.02 0.03 -0.01 0.01 0.01 57 1 -0.10 0.13 0.05 0.11 -0.18 -0.11 0.06 -0.02 0.01 58 6 0.05 0.02 -0.04 0.03 0.04 -0.03 -0.02 -0.01 0.01 59 8 0.02 0.22 -0.07 0.01 0.12 -0.04 0.00 -0.07 0.02 60 8 0.02 0.01 0.03 0.02 0.01 0.02 -0.01 -0.01 -0.01 61 6 -0.08 -0.19 0.01 -0.04 -0.11 0.01 0.03 0.06 0.00 62 1 0.06 0.09 0.02 0.03 0.05 0.01 -0.03 -0.05 0.00 63 1 0.00 -0.18 0.03 0.00 -0.13 0.03 0.00 0.07 -0.01 64 1 -0.05 -0.14 0.08 -0.03 -0.10 0.06 0.01 0.05 -0.03 65 6 -0.04 0.00 -0.01 0.04 0.03 0.00 -0.03 -0.05 -0.01 66 6 -0.02 -0.01 0.00 0.02 0.03 0.01 -0.03 -0.04 -0.02 67 6 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.03 0.03 0.01 68 6 0.01 0.01 -0.04 0.01 -0.02 0.05 -0.06 0.01 -0.01 69 6 0.00 0.00 0.01 -0.03 0.01 -0.01 0.08 -0.01 0.07 70 1 -0.05 0.02 -0.02 0.07 -0.02 0.02 -0.04 0.02 -0.07 71 1 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.03 0.02 0.01 72 1 0.00 0.00 -0.02 0.03 0.01 0.01 -0.08 -0.06 0.02 73 1 0.04 -0.05 0.08 -0.11 0.04 -0.07 0.10 0.00 0.05 74 1 -0.03 0.00 0.01 0.03 0.01 0.00 -0.03 -0.03 -0.01 75 8 0.02 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.05 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 79 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 80 8 -0.02 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 -0.02 81 1 -0.02 0.02 0.03 0.03 -0.02 -0.05 -0.03 -0.01 0.10 82 6 0.02 0.01 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 84 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 85 1 -0.01 0.10 -0.01 -0.02 0.01 0.00 0.01 -0.05 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 88 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1071.4193 1090.0131 1092.5500 Red. masses -- 4.4149 6.1058 6.0226 Frc consts -- 2.9860 4.2742 4.2356 IR Inten -- 130.1391 24.2467 76.5374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 0.08 0.01 -0.01 -0.03 2 6 -0.03 -0.01 -0.03 -0.08 -0.03 -0.07 0.03 0.00 -0.01 3 6 0.04 0.03 0.00 0.05 -0.02 -0.03 -0.01 0.02 0.00 4 6 0.03 0.03 0.02 0.19 0.21 0.01 -0.07 -0.09 -0.01 5 6 0.00 0.00 0.00 -0.04 0.04 0.09 0.01 -0.01 -0.03 6 1 0.03 0.01 -0.01 0.02 -0.11 -0.03 0.02 0.08 0.00 7 1 0.01 0.01 0.05 0.24 0.31 -0.01 -0.08 -0.13 -0.03 8 1 0.01 -0.03 -0.02 0.02 -0.22 -0.10 -0.02 0.14 0.07 9 1 -0.02 -0.02 -0.03 -0.14 -0.14 -0.19 0.04 0.04 0.04 10 8 0.00 0.00 0.01 0.00 0.03 0.02 -0.01 -0.01 0.02 11 8 -0.03 -0.06 0.01 0.10 0.02 0.03 -0.03 -0.02 -0.01 12 8 -0.01 0.00 0.01 -0.02 0.02 0.04 0.00 0.00 0.00 13 1 0.00 -0.02 -0.06 0.00 -0.04 -0.13 0.00 0.01 0.02 14 8 -0.02 -0.03 -0.01 -0.14 -0.15 -0.07 0.05 0.05 0.03 15 1 -0.01 0.01 0.00 0.00 0.18 0.03 0.00 -0.06 -0.01 16 6 0.01 -0.01 -0.01 0.04 -0.10 -0.12 -0.01 0.03 0.03 17 8 0.00 -0.01 0.02 0.06 -0.15 0.22 -0.02 0.05 -0.07 18 8 0.00 0.01 0.00 -0.01 0.09 -0.03 0.00 -0.03 0.01 19 6 0.00 0.01 -0.01 -0.06 0.11 -0.19 0.02 -0.03 0.06 20 1 0.00 0.01 -0.01 -0.04 0.04 -0.05 0.01 -0.01 0.01 21 1 0.00 0.00 -0.01 -0.05 0.07 -0.15 0.02 -0.02 0.05 22 1 0.00 0.01 -0.01 -0.02 0.08 -0.12 0.00 -0.03 0.03 23 6 -0.01 -0.03 0.05 -0.07 0.06 -0.06 -0.01 0.01 0.01 24 6 -0.14 -0.03 -0.08 0.00 -0.01 0.01 -0.09 -0.04 -0.10 25 6 0.03 0.03 0.04 0.01 0.01 -0.04 -0.05 0.04 0.01 26 6 0.00 -0.08 -0.04 0.00 0.03 0.02 0.07 -0.01 0.00 27 6 0.02 0.12 0.00 0.01 -0.08 -0.01 0.00 0.03 -0.01 28 1 0.10 -0.13 0.04 -0.14 0.15 0.01 0.04 -0.01 0.07 29 1 0.14 -0.06 0.07 0.12 0.00 -0.03 -0.14 0.00 0.02 30 1 -0.08 -0.13 -0.08 -0.09 -0.03 -0.08 0.09 0.00 0.00 31 1 -0.01 0.20 0.11 0.02 -0.08 -0.02 -0.03 0.04 0.01 32 1 -0.09 -0.02 -0.06 0.03 0.11 0.09 0.06 -0.03 -0.05 33 8 0.03 0.03 0.04 0.02 -0.02 0.03 0.03 0.01 0.05 34 8 0.09 0.01 0.00 0.02 0.00 -0.03 0.11 0.01 -0.04 35 8 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 -0.01 0.00 36 1 0.02 0.03 -0.07 -0.01 -0.02 0.02 0.01 -0.01 -0.02 37 8 0.00 0.03 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.02 38 1 -0.01 -0.06 0.12 0.01 0.05 -0.08 0.02 0.04 -0.09 39 6 0.02 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 40 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 41 8 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 42 6 -0.03 -0.03 0.03 0.05 -0.02 0.05 0.11 -0.03 0.12 43 6 0.02 -0.09 -0.04 0.04 -0.01 -0.03 0.09 -0.03 -0.09 44 6 0.08 0.04 -0.05 -0.01 0.01 0.05 -0.05 0.05 0.15 45 6 -0.12 -0.06 0.04 -0.05 0.05 0.07 -0.12 0.16 0.26 46 6 -0.02 0.07 -0.04 -0.05 0.00 0.03 -0.16 -0.04 0.04 47 1 0.07 -0.18 0.10 0.07 -0.10 0.06 0.18 -0.17 0.16 48 1 0.20 -0.01 0.04 0.07 -0.01 0.04 0.20 -0.02 0.09 49 1 -0.33 -0.15 0.08 0.00 0.07 0.06 0.03 0.26 0.24 50 1 -0.02 0.21 -0.07 -0.06 0.02 0.03 -0.16 -0.02 0.03 51 1 0.00 -0.06 -0.05 0.04 -0.10 0.02 0.10 -0.27 0.05 52 8 0.03 0.04 0.02 -0.02 0.00 -0.03 -0.03 0.00 -0.06 53 8 0.06 0.03 0.11 -0.05 0.01 0.00 -0.11 0.04 0.03 54 8 0.00 0.01 0.05 0.01 -0.01 -0.04 0.04 -0.04 -0.12 55 1 -0.02 -0.08 -0.16 0.02 0.00 0.01 0.06 0.02 0.11 56 8 0.01 -0.01 -0.03 0.02 -0.03 -0.05 0.08 -0.10 -0.18 57 1 -0.03 0.10 0.07 -0.02 0.02 -0.02 -0.05 0.11 -0.03 58 6 0.03 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.03 -0.02 59 8 0.00 0.03 -0.01 0.01 0.03 -0.01 0.01 0.05 -0.01 60 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 61 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.01 62 1 0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 63 1 0.00 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.00 64 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 65 6 0.05 0.10 0.02 0.02 -0.03 0.00 0.05 -0.05 -0.01 66 6 0.06 0.09 0.04 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 67 6 -0.06 -0.07 -0.03 0.01 0.01 0.00 0.02 0.01 0.00 68 6 0.14 0.00 0.00 -0.04 -0.01 0.03 -0.06 -0.01 0.06 69 6 -0.16 0.01 -0.14 0.02 0.00 0.02 0.04 -0.02 0.03 70 1 0.06 -0.04 0.16 0.01 0.00 -0.02 0.03 -0.02 -0.01 71 1 -0.08 -0.04 -0.01 0.02 -0.01 -0.02 0.03 -0.02 -0.04 72 1 0.17 0.14 -0.06 -0.04 -0.04 0.04 -0.07 -0.06 0.08 73 1 -0.17 -0.03 -0.08 0.04 0.04 -0.04 0.08 0.08 -0.10 74 1 0.06 0.06 0.02 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 75 8 -0.02 -0.09 -0.03 0.00 0.03 0.01 -0.01 0.06 0.01 76 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 78 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.03 0.07 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 80 8 -0.07 -0.01 0.05 0.03 0.00 -0.02 0.05 0.01 -0.04 81 1 0.06 0.05 -0.20 -0.01 -0.02 0.04 0.00 -0.03 0.06 82 6 -0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.10 0.02 0.00 -0.02 0.01 0.00 -0.13 0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 89 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 136 137 138 A A A Frequencies -- 1094.4819 1107.3660 1109.8635 Red. masses -- 3.4228 4.0985 3.0682 Frc consts -- 2.4157 2.9611 2.2268 IR Inten -- 86.6548 11.0295 146.2154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.06 0.15 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.11 0.06 0.03 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.06 0.10 0.18 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 -0.03 -0.07 6 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.07 0.18 0.09 7 1 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.06 0.19 0.48 8 1 0.00 0.02 0.01 0.00 0.01 0.01 0.06 -0.39 -0.38 9 1 0.01 0.01 0.01 0.00 0.00 0.00 0.08 -0.11 0.10 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.07 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.06 -0.05 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.05 0.23 14 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.07 -0.08 -0.06 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.22 0.06 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 0.04 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 23 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.07 -0.02 0.01 24 6 -0.06 -0.02 -0.04 0.00 -0.01 -0.02 -0.02 0.00 -0.01 25 6 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 26 6 0.02 -0.02 0.01 0.01 0.00 0.01 0.02 0.01 0.00 27 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.05 -0.03 0.01 28 1 0.01 0.01 0.03 0.00 0.01 0.01 0.04 0.01 0.03 29 1 0.08 -0.01 0.02 -0.01 0.00 0.01 -0.10 0.01 0.01 30 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.10 0.05 0.06 31 1 -0.03 0.04 0.03 -0.01 0.00 0.00 -0.03 -0.02 0.01 32 1 0.02 0.00 0.00 0.03 -0.01 -0.01 -0.03 -0.05 -0.05 33 8 0.02 0.01 0.04 0.01 0.00 0.01 -0.01 0.01 -0.01 34 8 0.04 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 0.01 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 36 1 0.00 -0.02 0.03 -0.01 0.00 0.01 0.01 -0.01 -0.01 37 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.00 -0.07 0.04 0.04 0.00 0.03 -0.03 0.00 -0.02 43 6 -0.01 0.02 0.03 0.01 0.01 -0.01 0.01 0.01 0.00 44 6 0.16 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 45 6 -0.12 -0.14 -0.12 0.01 0.00 0.00 -0.03 0.02 0.04 46 6 -0.01 0.14 0.02 -0.03 0.01 0.02 0.02 -0.02 -0.02 47 1 0.08 -0.34 0.10 0.06 -0.04 0.04 -0.06 0.02 -0.03 48 1 0.19 -0.06 0.08 -0.04 0.02 -0.01 0.11 -0.04 -0.01 49 1 -0.33 -0.27 -0.10 0.06 0.03 -0.01 -0.09 0.00 0.06 50 1 -0.08 0.29 0.02 -0.06 -0.01 0.03 0.05 -0.01 -0.04 51 1 -0.05 0.02 0.04 -0.02 -0.01 0.00 0.01 0.05 -0.02 52 8 0.02 0.02 -0.02 -0.02 -0.02 -0.02 0.01 0.00 0.01 53 8 -0.08 0.00 -0.06 -0.02 -0.01 0.01 -0.01 0.00 0.00 54 8 -0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.01 55 1 -0.04 -0.10 -0.37 0.00 0.00 0.00 0.00 0.01 0.00 56 8 -0.01 0.03 0.07 0.00 0.00 0.00 0.01 -0.01 -0.03 57 1 -0.01 0.03 0.07 0.01 -0.01 -0.01 -0.02 0.03 0.01 58 6 0.04 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 59 8 0.00 0.06 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 61 6 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.02 0.05 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 63 1 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.06 -0.02 -0.15 0.09 0.12 0.00 0.00 0.00 66 6 -0.04 -0.05 -0.02 0.00 0.05 -0.09 0.00 0.00 -0.01 67 6 0.04 0.05 0.02 0.13 -0.02 0.20 0.01 0.00 0.01 68 6 -0.11 -0.03 0.05 0.00 -0.19 -0.14 -0.02 -0.01 0.01 69 6 0.08 0.00 0.08 0.10 0.18 -0.09 0.00 0.01 0.00 70 1 0.00 0.03 -0.14 -0.16 -0.02 0.26 0.00 0.01 0.00 71 1 0.07 0.01 -0.03 0.10 0.04 0.22 0.01 -0.01 0.00 72 1 -0.14 -0.19 0.10 -0.05 -0.43 -0.05 -0.02 -0.03 0.02 73 1 0.09 0.08 -0.02 0.07 0.11 -0.02 0.00 0.02 -0.01 74 1 -0.05 -0.05 -0.01 -0.25 0.05 0.07 -0.02 0.00 0.00 75 8 0.01 0.06 0.02 0.06 -0.11 0.00 0.00 0.00 0.00 76 8 0.00 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 77 1 -0.01 0.00 0.00 -0.13 0.21 0.16 -0.01 0.01 0.01 78 8 -0.01 0.00 0.00 -0.07 0.10 -0.04 0.00 0.01 0.00 79 1 0.02 -0.04 0.01 0.18 -0.33 0.08 0.01 -0.02 0.00 80 8 0.07 0.01 -0.06 -0.03 0.00 0.03 0.01 0.00 -0.01 81 1 -0.03 -0.06 0.14 -0.11 0.02 0.18 0.00 -0.01 0.02 82 6 0.02 0.02 0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 83 8 0.00 -0.01 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 84 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 85 1 -0.01 -0.04 0.02 0.00 -0.02 0.00 -0.01 0.01 0.00 86 6 0.00 0.00 -0.01 0.01 -0.02 0.04 0.00 0.00 0.00 87 1 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 0.00 0.00 88 1 0.00 0.00 -0.01 0.01 -0.01 0.04 0.00 0.00 0.00 89 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1111.3221 1118.5771 1119.5727 Red. masses -- 2.9221 4.5207 4.5388 Frc consts -- 2.1263 3.3327 3.3519 IR Inten -- 1.6096 32.5565 147.6121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.04 0.01 -0.01 -0.03 2 6 0.01 -0.01 0.02 0.04 0.03 -0.01 -0.04 -0.02 0.00 3 6 -0.02 0.01 0.00 0.00 -0.05 -0.03 0.01 0.04 0.02 4 6 0.01 0.01 0.04 -0.01 -0.02 -0.05 0.01 0.01 0.03 5 6 0.01 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 6 1 -0.01 0.05 0.02 -0.05 -0.14 -0.02 0.04 0.11 0.01 7 1 0.01 0.03 0.10 -0.03 -0.05 -0.06 0.02 0.04 0.03 8 1 0.01 -0.07 -0.07 0.01 -0.02 0.01 -0.01 0.03 0.00 9 1 0.02 -0.02 0.02 0.12 0.07 0.06 -0.10 -0.05 -0.05 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.02 -0.01 0.05 0.04 0.01 -0.03 -0.03 0.00 12 8 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.01 -0.01 -0.02 13 1 0.00 0.01 0.05 -0.01 0.01 0.00 0.01 -0.01 -0.01 14 8 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.01 15 1 0.01 0.05 0.01 -0.02 -0.06 -0.02 0.01 0.04 0.01 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.02 -0.04 0.04 -0.01 0.04 -0.03 18 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 19 6 0.00 0.00 0.00 -0.01 0.02 -0.05 0.01 -0.01 0.04 20 1 0.00 0.00 0.00 0.01 -0.01 0.05 -0.01 0.01 -0.04 21 1 0.00 0.00 0.01 -0.03 0.05 -0.06 0.02 -0.04 0.05 22 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 -0.02 -0.01 23 6 0.01 0.01 -0.01 0.07 -0.04 0.01 -0.06 0.03 -0.02 24 6 0.01 -0.02 -0.07 -0.02 0.03 -0.10 0.00 -0.03 0.07 25 6 -0.06 -0.01 0.04 -0.13 -0.10 0.15 0.11 0.09 -0.13 26 6 0.02 -0.01 0.04 0.00 -0.08 0.11 0.01 0.06 -0.09 27 6 -0.02 -0.02 -0.02 -0.12 -0.05 -0.06 0.09 0.04 0.05 28 1 0.00 0.04 0.05 0.07 0.01 0.13 -0.06 -0.01 -0.10 29 1 -0.08 -0.03 0.04 -0.17 -0.15 0.17 0.15 0.12 -0.13 30 1 0.06 0.01 0.04 0.20 0.05 0.22 -0.17 -0.05 -0.19 31 1 -0.03 0.00 0.00 -0.15 0.00 0.01 0.11 0.00 0.01 32 1 0.16 -0.06 -0.05 0.02 -0.11 -0.17 -0.05 0.10 0.14 33 8 0.02 0.01 0.05 0.01 0.01 0.04 0.00 -0.01 -0.02 34 8 0.00 -0.01 -0.03 -0.01 -0.01 0.05 0.02 0.01 -0.04 35 8 0.02 0.02 -0.03 0.07 0.09 -0.11 -0.05 -0.07 0.09 36 1 -0.02 0.01 0.07 0.06 -0.07 0.04 -0.03 0.03 -0.05 37 8 0.01 0.01 -0.01 0.04 0.06 -0.06 -0.03 -0.05 0.05 38 1 0.02 0.03 -0.05 0.05 0.00 0.02 -0.04 0.01 -0.03 39 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 40 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 42 6 0.15 0.00 0.10 -0.04 0.01 0.00 0.03 -0.01 0.03 43 6 -0.04 -0.03 -0.03 0.01 0.11 0.03 0.02 0.10 0.02 44 6 -0.03 0.06 0.05 0.05 -0.07 -0.01 0.05 -0.06 -0.01 45 6 0.10 -0.08 -0.11 -0.08 0.04 0.07 -0.06 0.02 0.03 46 6 -0.13 0.08 0.06 0.05 -0.02 -0.05 -0.01 0.01 0.04 47 1 0.29 -0.11 0.19 -0.06 -0.02 -0.02 0.00 -0.07 0.01 48 1 -0.39 0.17 0.07 0.21 -0.11 -0.05 0.11 -0.07 -0.04 49 1 0.39 0.02 -0.18 -0.14 0.08 0.12 -0.06 0.03 0.03 50 1 -0.26 0.03 0.16 0.13 -0.09 -0.09 0.02 -0.01 0.02 51 1 -0.08 -0.21 0.08 -0.03 0.17 0.01 -0.02 0.08 0.04 52 8 -0.03 -0.01 -0.05 -0.03 -0.04 -0.01 -0.05 -0.04 -0.03 53 8 0.02 0.00 0.01 0.00 -0.02 -0.05 -0.03 -0.02 -0.05 54 8 0.00 -0.03 -0.05 0.00 0.02 0.02 0.00 0.02 0.02 55 1 0.00 -0.03 -0.03 -0.01 -0.01 -0.06 -0.01 -0.03 -0.08 56 8 -0.03 0.04 0.08 0.02 -0.02 -0.05 0.01 -0.02 -0.02 57 1 0.05 -0.10 -0.03 -0.04 0.09 0.04 -0.01 0.02 0.01 58 6 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 59 8 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 60 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 -0.02 -0.06 0.01 0.00 0.01 0.00 0.00 0.00 0.00 63 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 0.00 -0.05 0.01 0.02 -0.06 0.01 0.03 66 6 0.02 0.00 0.02 -0.01 -0.04 0.04 0.00 -0.06 0.05 67 6 -0.04 0.02 -0.03 -0.03 0.15 -0.05 -0.05 0.21 -0.07 68 6 0.07 0.04 -0.06 0.06 0.01 -0.10 0.10 0.01 -0.16 69 6 0.00 -0.02 0.00 0.05 0.00 0.02 0.08 0.01 0.02 70 1 0.00 -0.03 0.04 -0.05 0.01 0.02 -0.06 -0.01 0.05 71 1 -0.06 0.06 0.02 -0.06 0.25 0.02 -0.10 0.37 0.04 72 1 0.09 0.09 -0.10 0.09 -0.13 -0.17 0.15 -0.19 -0.25 73 1 0.00 -0.09 0.08 -0.02 -0.12 0.17 -0.02 -0.17 0.24 74 1 0.08 0.00 -0.01 0.06 -0.07 -0.02 0.11 -0.11 -0.04 75 8 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 76 8 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 77 1 0.04 -0.05 -0.04 0.06 -0.09 -0.08 0.10 -0.13 -0.12 78 8 0.02 -0.03 0.01 0.05 -0.08 0.04 0.07 -0.11 0.06 79 1 -0.02 0.04 0.00 -0.01 0.03 0.02 -0.01 0.03 0.03 80 8 -0.05 -0.01 0.04 -0.06 -0.01 0.06 -0.10 -0.01 0.09 81 1 0.00 0.04 -0.06 -0.03 -0.01 -0.01 -0.05 0.00 -0.02 82 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 83 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.05 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 87 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 88 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 89 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1131.4505 1133.6010 1138.6861 Red. masses -- 3.6347 4.2753 4.7676 Frc consts -- 2.7415 3.2369 3.6422 IR Inten -- 1.6220 18.4408 220.1935 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 -0.11 -0.05 -0.06 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 3 6 0.03 0.10 0.03 0.00 0.01 0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.08 0.00 0.00 0.01 0.00 0.00 0.01 5 6 0.02 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.12 0.28 -0.02 0.01 0.03 0.00 0.02 0.04 0.00 7 1 0.07 0.09 0.04 0.01 0.01 0.01 0.01 0.01 0.00 8 1 -0.04 0.16 0.06 0.00 0.02 0.01 -0.01 0.02 0.01 9 1 -0.23 -0.14 -0.19 -0.03 -0.02 -0.02 -0.03 -0.02 -0.03 10 8 -0.02 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.01 11 8 0.02 -0.03 0.03 0.00 0.00 0.01 0.01 0.00 0.00 12 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.03 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 14 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.11 0.02 0.00 0.01 0.00 0.01 0.02 0.00 16 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.07 -0.07 0.00 0.01 -0.01 0.00 0.01 -0.01 18 8 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.02 0.08 0.00 0.00 0.01 0.00 0.00 0.01 20 1 -0.04 0.03 -0.12 0.00 0.00 -0.01 -0.01 0.00 -0.02 21 1 0.05 -0.11 0.13 0.01 -0.01 0.02 0.01 -0.01 0.01 22 1 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 -0.14 0.08 -0.04 -0.01 0.01 0.01 0.00 0.00 -0.02 24 6 0.05 0.01 -0.01 0.01 0.02 0.02 0.01 -0.01 -0.03 25 6 -0.09 -0.05 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.02 26 6 -0.04 -0.09 0.18 -0.02 -0.04 0.06 0.01 0.03 -0.04 27 6 0.15 -0.03 -0.11 0.03 -0.01 -0.03 -0.01 0.00 0.02 28 1 -0.19 0.21 0.13 -0.03 0.04 0.03 0.00 -0.01 -0.02 29 1 0.25 -0.06 -0.01 0.07 -0.01 0.00 -0.08 -0.03 0.03 30 1 -0.25 -0.20 -0.02 -0.03 -0.04 0.05 0.03 0.04 -0.05 31 1 0.18 0.06 -0.02 0.05 0.01 -0.02 -0.02 -0.02 0.01 32 1 0.08 0.11 0.07 -0.01 0.02 0.01 0.04 -0.01 -0.02 33 8 0.03 -0.02 0.04 0.00 0.00 -0.01 0.01 0.00 0.02 34 8 -0.04 -0.01 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 35 8 0.02 0.03 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 36 1 -0.01 -0.12 0.19 -0.01 -0.03 0.06 0.00 0.04 -0.04 37 8 0.04 0.08 -0.06 0.02 0.03 -0.03 -0.01 -0.02 0.02 38 1 0.06 0.12 -0.14 0.02 0.01 0.00 -0.01 -0.01 -0.01 39 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 40 8 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 -0.06 -0.01 -0.08 0.08 0.03 0.08 43 6 -0.01 0.04 0.02 0.06 -0.21 -0.10 -0.04 0.07 0.09 44 6 0.01 -0.02 -0.01 -0.07 0.10 0.05 0.00 -0.05 -0.13 45 6 -0.01 0.02 0.03 0.06 -0.02 -0.05 0.04 0.02 0.03 46 6 0.03 -0.01 -0.02 0.03 -0.02 -0.02 -0.06 0.01 0.01 47 1 -0.02 0.01 -0.01 -0.09 0.13 -0.09 0.16 -0.06 0.13 48 1 0.04 -0.03 -0.04 -0.07 0.08 0.15 -0.09 0.01 -0.22 49 1 -0.02 0.04 0.05 -0.03 -0.13 -0.07 0.13 0.13 0.06 50 1 0.04 -0.05 -0.03 -0.03 0.11 -0.02 -0.05 -0.11 0.04 51 1 -0.03 0.06 0.02 0.17 -0.17 -0.15 -0.16 0.03 0.14 52 8 -0.01 -0.02 -0.01 0.09 0.09 0.07 -0.06 -0.05 -0.07 53 8 0.02 -0.01 -0.02 -0.10 0.07 0.10 0.13 -0.02 -0.01 54 8 0.00 0.01 0.01 0.01 -0.03 -0.04 -0.02 0.03 0.06 55 1 0.00 0.01 0.02 0.02 0.02 0.09 -0.02 0.01 0.07 56 8 0.01 -0.01 -0.02 -0.01 0.02 0.03 -0.01 -0.01 -0.01 57 1 -0.04 0.03 0.00 0.01 -0.06 -0.04 0.00 0.02 0.02 58 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.01 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 62 1 0.00 0.00 0.00 0.01 0.03 -0.01 -0.02 -0.06 0.00 63 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.01 64 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 65 6 0.00 0.00 0.00 0.01 0.06 0.02 -0.07 0.22 0.01 66 6 0.01 0.01 -0.01 -0.06 -0.06 0.04 -0.09 0.04 0.04 67 6 0.00 -0.04 0.01 0.00 0.24 -0.07 -0.01 0.11 -0.10 68 6 0.00 0.02 0.00 -0.05 -0.11 0.04 -0.14 -0.02 0.18 69 6 -0.01 -0.01 0.01 0.00 0.02 -0.08 -0.05 -0.05 -0.09 70 1 0.01 0.00 -0.03 -0.10 0.05 0.20 -0.15 0.24 0.09 71 1 0.00 -0.06 0.01 0.00 0.31 -0.10 0.04 0.01 -0.19 72 1 0.00 0.08 0.01 -0.05 -0.48 0.03 -0.20 -0.10 0.28 73 1 -0.01 -0.01 0.02 0.04 0.08 -0.16 -0.08 0.07 -0.23 74 1 -0.01 0.03 0.01 -0.02 -0.15 -0.03 -0.17 -0.05 0.06 75 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.05 -0.15 -0.01 76 8 0.00 0.00 0.00 0.01 0.01 0.00 0.04 -0.03 -0.01 77 1 -0.01 0.02 0.02 0.07 -0.11 -0.09 0.00 -0.02 0.00 78 8 -0.01 0.02 -0.01 0.06 -0.09 0.06 0.04 -0.06 0.03 79 1 0.00 0.00 -0.01 -0.02 0.05 0.02 -0.11 0.19 -0.04 80 8 0.00 0.00 0.00 0.02 0.01 -0.03 0.11 0.01 -0.10 81 1 0.01 0.01 -0.02 -0.06 -0.05 0.14 -0.02 0.02 0.17 82 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 -0.02 -0.05 83 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 84 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 85 1 0.01 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 87 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 -0.05 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 89 1 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.06 0.10 145 146 147 A A A Frequencies -- 1144.0703 1151.2888 1156.7936 Red. masses -- 3.5773 3.4774 4.3356 Frc consts -- 2.7587 2.7157 3.4183 IR Inten -- 41.9645 99.2293 100.7102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.09 -0.03 0.00 0.08 -0.02 -0.02 0.04 2 6 0.10 0.03 0.08 -0.06 0.02 -0.07 -0.13 -0.02 -0.12 3 6 -0.04 -0.01 0.04 -0.05 0.13 0.13 0.01 0.14 0.00 4 6 -0.03 -0.06 -0.05 -0.04 -0.11 0.03 -0.04 -0.10 0.08 5 6 0.00 0.00 0.00 0.03 0.02 -0.07 0.04 0.01 -0.08 6 1 -0.11 -0.10 0.15 0.01 0.39 0.28 0.12 0.43 0.00 7 1 -0.13 -0.20 0.06 -0.09 -0.18 0.04 -0.05 -0.11 0.17 8 1 0.08 -0.24 -0.15 0.07 -0.04 -0.09 0.02 0.10 -0.02 9 1 0.20 0.07 0.15 -0.15 -0.12 -0.25 -0.17 -0.15 -0.28 10 8 0.04 -0.01 -0.07 0.00 -0.02 0.00 -0.02 0.01 0.05 11 8 -0.14 -0.02 -0.03 0.02 -0.03 0.02 0.18 0.04 0.05 12 8 0.02 -0.01 -0.04 0.06 -0.05 -0.11 0.01 -0.02 -0.02 13 1 -0.01 0.05 0.19 0.02 0.05 0.25 0.01 -0.01 0.03 14 8 0.04 0.04 0.02 0.04 0.04 0.01 0.02 0.01 0.00 15 1 -0.04 -0.13 -0.02 0.00 -0.06 -0.01 0.05 0.08 0.03 16 6 -0.03 0.06 0.01 -0.02 0.07 0.01 -0.01 0.03 0.01 17 8 0.04 -0.09 0.08 0.04 -0.08 0.07 0.01 -0.03 0.03 18 8 0.00 0.03 -0.03 0.00 0.03 -0.04 0.00 0.01 -0.02 19 6 -0.03 0.00 -0.10 -0.03 -0.01 -0.10 -0.01 -0.01 -0.04 20 1 0.09 -0.06 0.23 0.10 -0.06 0.23 0.04 -0.03 0.10 21 1 -0.09 0.19 -0.21 -0.10 0.20 -0.22 -0.04 0.08 -0.08 22 1 0.04 0.05 0.10 0.04 0.05 0.13 0.02 0.02 0.06 23 6 -0.04 0.02 0.05 -0.07 0.04 -0.08 0.14 -0.10 0.12 24 6 0.02 -0.03 0.05 0.02 0.02 -0.05 -0.01 -0.03 0.06 25 6 -0.01 0.07 -0.12 -0.02 -0.07 0.09 0.06 0.10 -0.09 26 6 -0.01 -0.10 0.16 0.01 0.09 -0.10 -0.02 -0.09 0.06 27 6 0.11 0.04 -0.09 0.06 0.02 0.05 -0.20 -0.06 -0.03 28 1 -0.02 0.03 0.08 -0.07 0.04 -0.06 0.17 -0.16 0.01 29 1 0.21 0.17 -0.16 -0.08 -0.20 0.13 0.08 0.25 -0.14 30 1 -0.20 -0.21 0.10 0.02 0.09 -0.21 -0.01 -0.08 0.22 31 1 0.15 0.10 -0.03 0.03 -0.01 0.03 -0.19 -0.02 0.01 32 1 0.02 -0.01 0.06 0.02 0.10 0.00 -0.04 -0.19 -0.06 33 8 -0.01 0.01 -0.04 0.03 -0.02 0.07 -0.04 0.04 -0.10 34 8 0.01 0.00 -0.02 -0.03 -0.01 0.03 0.02 0.01 -0.02 35 8 -0.02 -0.03 0.05 0.02 0.03 -0.05 -0.03 -0.04 0.06 36 1 -0.05 -0.10 0.16 0.03 0.05 -0.08 -0.02 -0.02 0.01 37 8 0.02 0.08 -0.05 -0.02 -0.06 0.05 0.01 0.05 -0.04 38 1 0.05 0.08 -0.10 -0.01 -0.03 0.01 0.00 0.06 -0.03 39 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 8 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 42 6 0.02 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 43 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 44 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 45 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.02 0.00 0.02 0.03 0.00 -0.03 -0.02 0.00 0.02 47 1 0.02 0.00 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.01 48 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 49 1 0.01 0.02 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 50 1 -0.03 0.00 0.02 0.03 -0.02 -0.03 -0.02 0.03 0.01 51 1 -0.02 0.00 0.03 0.02 0.01 -0.02 0.00 -0.02 0.01 52 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 53 8 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.03 0.00 -0.02 0.01 0.01 0.02 0.00 -0.01 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 66 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 69 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 70 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 71 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 72 1 -0.02 0.02 0.03 0.01 -0.02 -0.01 0.00 0.01 0.00 73 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 75 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 80 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.04 0.10 0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1158.4322 1167.9071 1175.1868 Red. masses -- 4.2129 2.9925 4.0235 Frc consts -- 3.3310 2.4049 3.2739 IR Inten -- 123.5006 88.6439 66.4622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.04 0.10 -0.05 0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.08 -0.04 0.26 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.04 0.11 -0.05 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.04 0.02 0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.01 -0.19 -0.21 0.43 -0.01 -0.02 0.02 7 1 0.00 0.00 0.00 0.15 0.17 -0.52 0.01 0.01 -0.03 8 1 0.00 0.00 0.00 -0.01 0.14 0.13 0.00 0.01 0.01 9 1 -0.01 0.00 0.00 -0.07 0.05 -0.13 0.01 0.01 0.00 10 8 0.00 0.00 0.00 -0.03 -0.05 0.03 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.03 -0.03 0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.08 -0.04 -0.14 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.05 0.02 0.16 0.00 0.00 0.01 14 8 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.10 -0.18 -0.08 -0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.01 0.03 0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.05 0.00 -0.06 -0.01 -0.01 0.00 21 1 0.00 0.00 0.00 0.02 -0.09 0.10 0.00 -0.02 0.03 22 1 0.00 0.00 0.00 -0.04 0.02 -0.09 -0.02 0.02 -0.04 23 6 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 24 6 0.00 0.01 0.03 -0.04 0.03 0.04 0.02 -0.02 -0.02 25 6 0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.03 -0.02 26 6 -0.01 0.00 0.00 -0.02 -0.04 0.02 0.01 0.00 0.00 27 6 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.00 28 1 0.00 -0.01 -0.01 0.04 -0.04 0.00 0.02 -0.02 0.00 29 1 0.03 0.02 -0.02 -0.03 0.04 -0.02 0.00 0.04 -0.02 30 1 0.00 0.00 0.00 0.10 0.03 0.17 -0.04 -0.03 -0.02 31 1 0.01 -0.01 -0.01 -0.05 -0.05 -0.06 -0.03 0.02 0.02 32 1 -0.02 0.01 0.03 -0.03 0.00 0.02 0.02 -0.04 -0.02 33 8 -0.01 0.00 -0.02 -0.01 -0.01 -0.05 0.00 0.01 0.01 34 8 -0.01 0.00 0.00 0.04 0.00 -0.02 -0.02 0.00 0.01 35 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 36 1 0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 37 8 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 38 1 0.00 -0.01 0.02 -0.02 -0.06 0.12 0.00 0.03 -0.04 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.05 -0.02 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 43 6 -0.08 0.14 -0.11 0.00 0.00 0.00 -0.06 0.11 0.00 44 6 0.04 0.04 0.33 0.00 0.00 -0.01 0.02 -0.01 0.09 45 6 -0.13 -0.03 -0.05 0.00 0.00 0.00 -0.05 0.00 0.00 46 6 0.07 0.04 0.01 -0.02 0.00 0.02 0.02 0.02 0.01 47 1 -0.09 0.07 -0.08 0.01 -0.01 0.01 0.01 0.02 0.01 48 1 0.00 0.00 0.50 0.01 0.00 -0.01 -0.14 0.03 0.11 49 1 0.11 -0.02 -0.15 0.00 -0.01 -0.01 0.16 0.12 -0.03 50 1 0.13 -0.02 -0.01 -0.03 0.01 0.02 0.09 -0.12 0.00 51 1 -0.16 0.27 -0.16 0.00 -0.01 0.01 -0.11 0.13 0.00 52 8 -0.01 -0.04 0.04 0.00 0.00 -0.01 -0.04 -0.05 0.00 53 8 0.05 -0.03 0.00 0.00 0.00 0.00 0.18 -0.04 0.03 54 8 0.04 -0.06 -0.15 0.00 0.00 0.00 0.01 -0.01 -0.04 55 1 0.03 -0.09 -0.30 0.00 0.00 0.00 0.01 -0.06 -0.13 56 8 0.02 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 57 1 0.04 0.00 0.02 0.01 -0.02 -0.01 0.00 0.03 0.03 58 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.05 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 63 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 64 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 65 6 -0.07 0.11 0.03 0.00 0.00 0.00 0.13 -0.11 -0.07 66 6 -0.04 0.07 0.02 0.00 0.00 0.00 0.01 -0.09 -0.03 67 6 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.03 0.10 0.05 68 6 -0.03 0.07 0.03 0.00 0.00 0.00 -0.01 -0.17 0.02 69 6 0.06 -0.06 -0.03 0.00 0.00 0.00 -0.24 0.10 -0.07 70 1 -0.11 0.10 0.10 0.00 0.00 0.00 0.07 -0.09 0.00 71 1 0.00 -0.10 -0.03 0.00 0.00 0.00 0.08 0.12 -0.10 72 1 -0.05 0.19 0.07 0.00 0.01 0.00 0.06 -0.46 -0.12 73 1 0.11 -0.07 0.00 0.00 0.00 0.00 -0.19 0.24 -0.24 74 1 -0.13 0.07 0.08 0.00 0.00 0.00 0.08 -0.14 -0.09 75 8 0.02 -0.08 -0.01 0.00 0.00 0.00 -0.02 0.09 0.02 76 8 0.03 -0.04 -0.01 0.00 0.00 0.00 -0.03 0.04 0.00 77 1 -0.03 0.05 0.05 0.00 0.00 0.00 0.03 -0.04 -0.05 78 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 79 1 -0.07 0.12 -0.05 0.00 0.00 0.00 0.11 -0.21 0.08 80 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 81 1 0.02 -0.04 -0.01 0.00 0.00 0.00 0.03 0.03 -0.04 82 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.01 0.05 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 84 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 85 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 87 1 0.01 0.00 -0.04 0.00 0.00 0.00 0.02 -0.03 0.12 88 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.10 -0.08 89 1 0.01 -0.04 0.07 0.00 0.00 0.00 0.02 0.08 -0.08 151 152 153 A A A Frequencies -- 1177.6737 1178.9514 1182.8742 Red. masses -- 1.4279 2.9316 1.2854 Frc consts -- 1.1668 2.4008 1.0596 IR Inten -- 20.9563 113.2096 0.0446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 3 6 0.01 -0.01 -0.01 0.02 0.03 -0.05 0.00 0.00 0.00 4 6 0.00 0.01 0.01 -0.01 -0.04 0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 0.02 -0.01 -0.04 0.05 0.10 -0.07 0.00 0.00 0.00 7 1 0.03 0.05 -0.02 -0.05 -0.06 0.16 0.00 0.00 0.00 8 1 -0.01 0.04 0.03 0.02 -0.07 -0.06 0.00 0.00 0.00 9 1 -0.02 0.00 0.00 -0.05 -0.03 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 13 1 0.00 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 14 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.01 0.03 0.01 0.03 0.05 0.02 0.00 0.00 0.00 16 6 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.05 0.02 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.12 -0.05 0.01 0.08 0.02 -0.02 0.00 0.00 0.00 20 1 0.14 0.29 -0.19 -0.06 -0.22 0.19 0.00 0.00 0.00 21 1 0.11 0.26 -0.39 -0.10 -0.12 0.21 0.00 0.00 0.00 22 1 0.33 -0.37 0.54 -0.21 0.26 -0.32 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 24 6 -0.04 0.05 0.05 -0.12 0.14 0.15 0.00 0.00 0.00 25 6 0.01 -0.04 0.02 0.04 -0.14 0.06 0.00 0.00 0.00 26 6 -0.03 -0.01 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 27 6 0.02 0.00 0.00 0.06 0.00 0.02 0.00 0.00 0.00 28 1 -0.02 0.02 0.01 -0.06 0.06 0.01 0.00 0.00 0.00 29 1 -0.01 -0.04 0.01 -0.02 -0.14 0.05 0.00 0.00 0.00 30 1 0.08 0.06 0.06 0.22 0.17 0.18 0.00 0.00 0.00 31 1 0.07 -0.04 -0.05 0.23 -0.10 -0.13 0.00 0.00 0.00 32 1 -0.03 0.06 0.06 -0.09 0.20 0.18 0.00 0.00 0.00 33 8 -0.01 -0.02 -0.04 -0.03 -0.06 -0.12 0.00 0.00 0.00 34 8 0.03 0.00 -0.02 0.10 0.01 -0.07 0.00 0.00 0.00 35 8 0.01 0.01 -0.01 0.02 0.05 -0.04 0.00 0.00 0.00 36 1 0.01 0.01 -0.02 0.04 0.04 -0.05 0.00 0.00 0.00 37 8 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 38 1 -0.01 -0.05 0.08 -0.03 -0.14 0.24 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 43 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 6 -0.01 0.00 0.02 -0.04 0.01 0.06 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 49 1 0.01 -0.01 -0.01 0.01 -0.05 -0.03 -0.01 -0.01 0.00 50 1 -0.02 0.00 0.03 -0.07 0.01 0.08 0.00 0.01 0.00 51 1 -0.01 0.00 0.01 -0.02 -0.01 0.03 0.01 -0.01 0.00 52 8 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 53 8 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 -0.02 -0.01 0.03 -0.05 -0.04 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 62 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.02 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.02 64 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 0.00 65 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 68 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 69 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 70 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 71 1 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 72 1 0.00 -0.02 -0.01 0.01 -0.04 -0.01 -0.01 0.03 0.01 73 1 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.02 -0.02 0.02 74 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.07 -0.01 87 1 0.00 0.00 0.01 0.01 -0.01 0.02 0.26 -0.21 0.53 88 1 0.00 0.01 -0.01 0.00 0.02 -0.02 0.02 0.39 -0.57 89 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.25 0.12 0.10 154 155 156 A A A Frequencies -- 1182.9961 1198.9550 1202.0157 Red. masses -- 1.2745 2.5897 1.5691 Frc consts -- 1.0509 2.1933 1.3358 IR Inten -- 0.8595 88.0661 52.8914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 -0.14 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.21 -0.15 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.15 0.10 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.17 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.09 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.10 -0.07 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.20 -0.27 0.56 21 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.27 0.34 -0.23 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.28 0.11 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.02 0.00 0.03 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 50 1 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 -0.04 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.09 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.19 0.10 0.19 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.32 -0.55 0.18 0.00 -0.01 0.00 0.00 0.00 0.00 64 1 0.11 0.65 0.04 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.04 0.09 0.03 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.17 -0.15 -0.04 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.04 0.01 -0.04 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.05 0.06 0.05 0.00 0.00 0.00 72 1 0.00 -0.01 0.00 -0.16 0.20 0.25 0.00 0.00 0.00 73 1 0.00 0.00 -0.01 -0.05 -0.07 0.07 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.53 -0.36 -0.34 -0.01 0.00 0.00 75 8 0.00 0.00 0.00 -0.02 -0.06 -0.02 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.12 0.16 0.04 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.12 -0.23 -0.25 0.00 0.00 0.00 78 8 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.07 -0.11 0.03 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.05 -0.01 0.14 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 83 8 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 86 6 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 87 1 -0.03 0.02 -0.05 0.02 0.00 -0.07 0.00 0.00 0.00 88 1 0.00 -0.04 0.06 0.01 -0.03 -0.05 0.00 0.00 0.00 89 1 -0.03 -0.01 -0.01 0.01 -0.05 0.09 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1216.8282 1219.5272 1225.6964 Red. masses -- 1.4397 1.4764 1.2747 Frc consts -- 1.2559 1.2937 1.1283 IR Inten -- 3.1877 3.2579 54.5316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 44 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.00 0.03 0.11 0.00 0.00 -0.01 0.00 48 1 -0.01 0.00 -0.01 -0.05 0.02 -0.02 -0.03 0.01 0.00 49 1 0.00 0.01 0.00 0.04 0.05 0.02 0.01 0.02 0.00 50 1 0.00 -0.01 0.00 0.02 -0.08 0.01 0.01 -0.02 0.00 51 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.01 0.01 58 6 0.00 -0.01 0.00 -0.01 -0.04 0.02 0.00 0.00 0.00 59 8 0.01 0.00 0.01 0.07 0.00 0.07 0.01 0.00 0.01 60 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 61 6 -0.01 0.00 -0.01 -0.10 0.02 -0.11 -0.01 0.00 -0.01 62 1 0.02 0.06 -0.01 0.23 0.67 -0.09 0.02 0.06 -0.01 63 1 0.01 -0.03 0.02 0.18 -0.36 0.19 0.02 -0.03 0.02 64 1 0.00 -0.03 0.03 0.03 -0.30 0.34 0.00 -0.03 0.03 65 6 0.02 -0.02 0.01 0.00 0.01 0.00 0.01 -0.05 0.00 66 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.05 0.03 67 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 68 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.07 -0.03 69 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.05 -0.01 70 1 -0.02 -0.04 0.10 0.00 0.02 -0.01 0.05 -0.10 0.00 71 1 0.07 -0.07 -0.14 0.02 -0.02 -0.04 -0.23 0.22 0.52 72 1 0.07 -0.08 -0.12 0.01 0.00 -0.01 -0.16 0.09 0.24 73 1 0.02 0.04 -0.05 0.00 -0.01 0.00 -0.02 0.01 0.04 74 1 -0.07 -0.01 0.03 -0.01 -0.01 0.00 0.13 0.08 -0.05 75 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 77 1 -0.03 0.05 0.03 0.00 0.01 0.00 0.07 -0.12 -0.07 78 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 79 1 0.08 -0.15 0.05 0.02 -0.04 0.01 -0.24 0.46 -0.15 80 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 81 1 0.05 0.01 -0.10 0.01 0.00 -0.02 -0.13 -0.04 0.26 82 6 -0.01 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 83 8 0.04 -0.07 -0.03 -0.01 0.01 0.00 0.01 -0.02 -0.01 84 8 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 85 1 0.00 0.00 0.00 -0.02 0.05 0.00 -0.01 0.02 0.00 86 6 -0.07 0.11 0.07 0.01 -0.01 -0.01 -0.02 0.03 0.02 87 1 0.17 0.00 -0.42 -0.02 0.00 0.05 0.05 0.00 -0.12 88 1 0.02 -0.16 -0.36 0.00 0.02 0.04 0.01 -0.04 -0.10 89 1 0.10 -0.33 0.59 -0.01 0.04 -0.07 0.02 -0.08 0.15 160 161 162 A A A Frequencies -- 1241.6049 1247.9903 1248.8073 Red. masses -- 1.6669 1.5038 1.2733 Frc consts -- 1.5140 1.3800 1.1699 IR Inten -- 10.6527 45.6287 16.5846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 0.00 0.04 0.00 0.00 -0.01 2 6 0.01 0.02 0.00 0.03 0.08 -0.01 0.00 -0.02 0.00 3 6 -0.01 -0.03 0.01 -0.02 -0.07 0.06 0.00 0.01 -0.01 4 6 -0.03 -0.01 0.00 -0.09 -0.05 0.00 0.02 0.01 0.00 5 6 0.01 0.00 -0.01 0.03 0.01 -0.03 -0.01 0.00 0.01 6 1 0.06 0.08 -0.06 0.15 0.14 -0.25 -0.03 -0.03 0.06 7 1 0.07 0.14 0.00 0.22 0.47 -0.06 -0.05 -0.10 0.01 8 1 0.00 0.00 -0.01 0.01 0.02 -0.03 0.00 0.00 0.01 9 1 -0.01 0.01 -0.02 0.02 0.04 -0.06 0.00 -0.01 0.02 10 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 11 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.05 0.03 -0.05 -0.23 -0.01 0.01 0.05 14 8 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 15 1 0.08 0.16 0.05 0.24 0.51 0.17 -0.05 -0.11 -0.04 16 6 0.00 0.01 0.00 -0.01 0.03 0.01 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.01 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 20 1 -0.02 0.01 -0.03 -0.06 0.04 -0.10 0.01 -0.01 0.02 21 1 0.02 -0.03 0.02 0.07 -0.12 0.08 -0.02 0.03 -0.02 22 1 0.01 -0.02 -0.01 0.02 -0.07 -0.05 -0.01 0.02 0.01 23 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 24 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 25 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 26 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 27 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 28 1 0.05 -0.21 -0.34 0.02 0.01 0.05 -0.01 -0.02 -0.07 29 1 -0.03 0.05 -0.02 0.01 -0.01 0.01 0.06 0.01 0.00 30 1 0.01 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 -0.04 31 1 -0.02 -0.10 -0.08 -0.02 0.01 0.00 -0.02 -0.01 0.00 32 1 0.04 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 33 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.05 0.05 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.05 0.16 0.04 0.01 -0.03 -0.01 -0.01 0.02 0.01 40 8 0.07 -0.04 0.05 -0.02 0.01 -0.01 0.01 -0.01 0.01 41 8 -0.06 0.00 -0.07 0.01 0.00 0.02 -0.01 0.00 -0.01 42 6 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 0.03 0.04 43 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.04 0.00 44 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 0.04 45 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.02 46 6 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.05 -0.02 47 1 -0.01 -0.02 -0.02 0.03 0.02 0.03 0.10 0.05 0.09 48 1 -0.05 0.02 0.00 0.14 -0.04 -0.01 0.48 -0.15 -0.04 49 1 0.01 0.05 0.03 -0.05 -0.12 -0.05 -0.18 -0.43 -0.17 50 1 0.01 -0.10 0.03 -0.03 0.13 -0.03 -0.10 0.40 -0.08 51 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.05 0.00 52 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 53 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 54 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 55 1 0.00 -0.01 -0.03 0.00 0.03 0.08 0.02 0.10 0.30 56 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 57 1 -0.02 0.04 0.03 0.04 -0.07 -0.05 0.13 -0.22 -0.16 58 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 61 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 62 1 0.01 0.03 -0.01 0.00 0.01 0.00 0.02 0.05 -0.01 63 1 0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.04 0.02 64 1 0.00 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.04 0.04 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 70 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.06 71 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.02 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 82 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.35 -0.73 -0.08 -0.09 0.18 0.02 0.05 -0.12 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 88 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 163 164 165 A A A Frequencies -- 1264.3470 1277.1078 1283.9601 Red. masses -- 1.3830 1.6565 1.4155 Frc consts -- 1.3026 1.5919 1.3748 IR Inten -- 3.9854 59.3677 101.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.05 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.02 -0.06 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 -0.02 0.00 -0.14 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.01 0.01 0.07 0.00 0.00 0.00 6 1 0.02 0.05 0.02 0.04 0.25 0.31 0.00 0.00 0.00 7 1 -0.03 -0.02 0.10 -0.05 0.15 0.56 0.00 0.00 0.00 8 1 0.00 -0.06 -0.03 -0.06 0.01 0.03 0.00 0.00 0.00 9 1 -0.13 0.01 -0.03 -0.12 0.04 -0.07 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.01 0.02 0.07 -0.06 0.13 0.40 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 15 1 0.02 0.03 0.01 0.14 0.31 0.12 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.09 -0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.08 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.07 -0.04 0.09 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.10 0.18 -0.12 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.11 0.05 0.00 0.00 0.00 23 6 -0.03 0.03 -0.06 0.00 0.00 0.02 0.00 0.00 0.00 24 6 0.01 -0.05 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 25 6 0.04 0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 26 6 -0.03 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.03 0.02 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 28 1 -0.06 0.06 -0.04 0.02 -0.03 -0.01 0.00 0.01 0.02 29 1 -0.32 0.23 -0.08 0.06 -0.04 0.02 -0.02 -0.01 0.00 30 1 0.24 0.11 0.41 -0.05 -0.04 -0.04 -0.01 0.00 0.01 31 1 0.22 -0.29 -0.34 -0.11 0.00 0.02 0.00 0.01 0.01 32 1 -0.01 -0.05 -0.06 0.00 0.01 0.01 0.01 0.00 0.01 33 8 0.01 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 34 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.03 -0.05 0.00 -0.01 0.01 0.00 0.02 -0.02 37 8 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.08 -0.24 0.42 0.01 0.03 -0.06 0.00 0.01 -0.01 39 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 46 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 47 1 0.03 -0.04 0.02 -0.01 0.01 0.00 0.01 -0.12 0.00 48 1 0.02 -0.01 0.00 -0.01 0.00 0.00 0.12 -0.01 -0.07 49 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.01 50 1 0.04 0.03 -0.04 -0.01 0.01 0.00 -0.02 -0.20 0.07 51 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 55 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.05 0.13 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 57 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.04 0.07 0.06 58 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.06 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.02 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.08 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.22 71 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.23 0.34 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.29 -0.35 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.23 -0.29 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.13 -0.13 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.11 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 79 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 0.26 -0.09 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 -0.15 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 83 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.05 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 85 1 -0.02 0.04 0.00 -0.02 0.03 0.01 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.07 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 166 167 168 A A A Frequencies -- 1287.2020 1293.5851 1294.7354 Red. masses -- 1.3282 1.4989 1.5151 Frc consts -- 1.2966 1.4778 1.4964 IR Inten -- 1.9621 98.3708 65.7319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.10 0.02 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.06 -0.05 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.04 -0.04 -0.04 0.00 -0.01 0.00 6 1 0.00 0.01 0.00 -0.10 -0.19 0.10 -0.01 -0.01 0.01 7 1 0.00 -0.01 -0.01 -0.05 0.07 0.37 -0.01 0.00 0.03 8 1 0.00 -0.01 -0.01 -0.14 0.60 0.39 -0.01 0.06 0.04 9 1 -0.01 0.01 0.00 0.14 -0.25 -0.24 0.00 -0.02 -0.02 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.04 0.13 0.00 0.01 0.02 14 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 -0.03 0.09 0.04 0.00 0.01 0.01 17 8 0.00 0.00 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 0.01 0.00 20 1 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.07 -0.13 0.09 0.01 -0.02 0.01 22 1 0.00 0.00 0.00 0.04 -0.08 -0.02 0.01 -0.01 0.00 23 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 24 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 26 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 -0.02 -0.05 -0.01 0.03 0.03 0.00 -0.02 -0.04 29 1 0.07 0.02 0.00 -0.09 -0.01 0.00 0.08 0.03 -0.01 30 1 0.03 0.01 -0.03 -0.01 0.00 0.03 0.04 0.02 -0.02 31 1 -0.01 -0.02 -0.02 0.03 0.02 0.01 -0.01 -0.02 -0.02 32 1 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.05 0.06 0.01 0.03 -0.05 -0.02 -0.04 0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.02 0.03 0.01 0.01 -0.02 -0.01 -0.04 0.05 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.02 -0.02 0.02 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 44 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.03 -0.02 -0.01 45 6 -0.01 0.04 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 46 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 47 1 -0.03 0.30 -0.01 0.01 -0.02 0.01 -0.08 0.28 -0.05 48 1 -0.30 0.04 0.14 0.02 -0.01 0.00 -0.26 0.06 0.06 49 1 -0.04 -0.01 0.00 0.00 -0.02 -0.01 -0.02 0.11 0.06 50 1 0.06 0.45 -0.18 0.00 -0.01 0.00 0.07 0.31 -0.14 51 1 -0.03 -0.06 0.03 0.01 0.00 0.00 -0.06 -0.03 0.03 52 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 54 8 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 55 1 -0.01 -0.11 -0.32 0.00 0.00 0.01 -0.01 -0.07 -0.21 56 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 57 1 0.07 -0.15 -0.14 0.01 0.00 0.00 0.01 -0.04 -0.05 58 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.02 0.03 59 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 63 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 64 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 65 6 -0.02 0.03 0.02 -0.01 0.00 0.01 0.05 -0.01 -0.06 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 67 6 0.02 0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 68 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 69 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.02 0.02 0.03 70 1 0.11 0.11 -0.27 0.03 0.02 -0.06 -0.26 -0.16 0.59 71 1 0.00 -0.10 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 72 1 0.10 -0.09 -0.21 0.01 0.01 -0.02 -0.08 -0.06 0.15 73 1 0.14 0.14 -0.21 0.01 0.01 -0.02 -0.10 -0.08 0.16 74 1 0.08 -0.04 -0.07 0.00 0.00 0.00 -0.03 -0.01 0.02 75 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 76 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.05 -0.08 -0.06 0.00 0.00 0.00 -0.02 0.03 0.02 78 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.06 0.12 -0.04 0.00 0.00 0.00 0.01 -0.03 0.01 80 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 81 1 0.05 0.01 -0.10 0.00 0.00 -0.01 -0.04 -0.02 0.09 82 6 0.00 0.02 0.08 0.00 0.00 0.01 -0.02 -0.03 -0.12 83 8 0.01 -0.01 -0.04 0.00 0.00 -0.01 -0.02 0.02 0.07 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 85 1 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.01 0.00 0.01 86 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 87 1 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.02 0.01 0.09 88 1 0.01 0.00 -0.06 0.00 0.00 -0.01 -0.02 0.00 0.09 89 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.03 0.01 169 170 171 A A A Frequencies -- 1299.1646 1305.8477 1309.5113 Red. masses -- 1.1688 1.4478 1.6411 Frc consts -- 1.1623 1.4546 1.6581 IR Inten -- 42.3163 0.1464 100.6358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.03 0.03 0.00 0.00 0.00 0.01 0.03 0.01 7 1 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.07 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.02 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.01 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.01 17 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.02 -0.04 0.03 0.00 0.00 0.00 0.01 -0.02 0.01 22 1 0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 23 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 24 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 25 6 -0.08 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 26 6 0.03 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 27 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 28 1 0.04 -0.08 -0.08 0.00 0.00 0.00 0.01 -0.03 -0.04 29 1 0.60 0.22 -0.08 0.02 0.01 0.00 0.04 -0.01 0.01 30 1 0.30 0.17 -0.18 0.01 0.01 0.00 0.01 0.00 0.00 31 1 -0.08 -0.05 -0.03 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 32 1 0.13 -0.03 0.02 0.00 0.00 0.00 -0.03 0.01 0.00 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 35 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.07 -0.22 0.35 0.00 -0.01 0.01 -0.01 0.00 0.03 37 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.06 -0.19 0.29 0.00 -0.01 0.02 -0.01 -0.02 0.04 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.05 -0.04 0.02 43 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 44 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 45 6 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 -0.06 -0.05 46 6 0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 47 1 0.02 -0.10 0.01 -0.04 0.17 -0.03 -0.18 0.50 -0.13 48 1 0.00 0.00 -0.01 0.11 -0.01 -0.06 0.31 -0.03 -0.24 49 1 -0.02 0.01 0.04 0.04 0.05 0.00 0.14 0.24 0.06 50 1 -0.06 -0.15 0.08 0.03 0.00 -0.02 0.08 0.05 -0.07 51 1 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 53 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 55 1 0.00 0.01 0.03 0.00 0.03 0.09 0.01 0.10 0.27 56 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 57 1 -0.06 0.01 -0.02 -0.02 0.04 0.03 -0.09 0.18 0.15 58 6 0.00 0.01 -0.01 0.00 -0.04 0.04 0.00 -0.11 0.10 59 8 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.02 0.06 -0.06 60 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 62 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 0.06 0.02 63 1 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.01 0.08 -0.06 64 1 0.00 -0.01 0.00 -0.01 0.04 -0.02 -0.02 0.10 -0.05 65 6 0.00 0.00 0.00 -0.02 -0.05 0.02 -0.01 0.00 0.04 66 6 0.00 0.00 0.00 -0.04 0.02 0.00 0.01 -0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.04 0.07 0.00 -0.02 -0.02 68 6 0.00 0.00 0.00 -0.04 0.01 0.06 0.01 -0.02 -0.02 69 6 0.00 0.00 0.00 0.04 0.06 -0.10 -0.02 -0.02 0.02 70 1 0.02 0.01 -0.04 0.01 -0.03 -0.05 0.11 0.04 -0.19 71 1 0.00 0.00 0.00 0.15 -0.43 -0.08 -0.06 0.21 0.02 72 1 0.00 0.01 -0.01 0.07 -0.12 -0.13 -0.02 0.12 0.01 73 1 0.00 0.01 -0.01 -0.24 -0.35 0.44 0.11 0.14 -0.19 74 1 0.00 0.00 0.00 0.17 -0.04 -0.16 -0.07 0.00 0.05 75 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.06 -0.11 -0.07 -0.02 0.02 0.02 78 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 79 1 0.00 0.00 0.00 -0.14 0.28 -0.10 0.03 -0.08 0.03 80 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.14 0.02 -0.26 -0.02 -0.02 0.04 82 6 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.00 -0.03 83 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.04 0.09 0.01 0.00 0.00 0.00 -0.02 0.02 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 88 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 89 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 172 173 174 A A A Frequencies -- 1311.9496 1318.7579 1320.1964 Red. masses -- 1.3351 1.6493 2.7856 Frc consts -- 1.3540 1.6900 2.8606 IR Inten -- 173.5557 89.0258 227.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.04 0.01 -0.07 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.05 0.03 0.05 -0.10 -0.05 -0.01 0.01 0.01 4 6 -0.01 -0.02 -0.03 0.00 0.04 0.03 0.00 0.00 0.00 5 6 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 6 1 -0.07 -0.19 -0.10 0.15 0.41 0.27 -0.02 -0.05 -0.03 7 1 -0.01 0.03 0.11 0.01 0.00 -0.16 0.00 0.00 0.02 8 1 0.00 -0.02 -0.02 0.00 -0.07 -0.02 0.00 0.01 0.00 9 1 0.09 -0.09 -0.09 -0.18 0.28 0.26 0.01 -0.03 -0.03 10 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 8 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 12 8 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 13 1 0.03 -0.06 -0.16 -0.07 0.12 0.39 0.01 -0.01 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 -0.04 -0.02 -0.04 0.09 0.05 0.00 -0.01 -0.01 17 8 -0.01 0.03 0.00 0.02 -0.06 -0.01 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 -0.02 0.00 -0.01 0.04 -0.01 0.00 0.00 0.00 20 1 0.02 -0.01 0.01 -0.04 0.01 -0.02 0.00 0.00 0.00 21 1 -0.03 0.06 -0.04 0.06 -0.13 0.09 -0.01 0.01 -0.01 22 1 -0.02 0.03 0.00 0.05 -0.08 -0.01 0.00 0.01 0.00 23 6 0.02 -0.07 -0.06 0.01 -0.05 -0.03 0.00 0.01 0.00 24 6 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 25 6 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 26 6 -0.04 0.02 -0.01 -0.02 0.02 0.00 0.01 0.00 0.00 27 6 0.02 0.00 -0.03 0.02 0.00 -0.03 0.00 0.00 0.01 28 1 -0.13 0.31 0.46 -0.07 0.18 0.29 0.01 -0.03 -0.04 29 1 0.06 0.26 -0.12 -0.08 0.06 -0.03 0.03 -0.01 0.00 30 1 0.22 0.19 0.01 0.02 0.04 0.01 0.00 -0.01 0.00 31 1 0.04 0.29 0.28 -0.06 0.17 0.18 0.00 -0.03 -0.03 32 1 0.04 -0.09 -0.04 0.00 -0.03 -0.02 0.01 0.00 0.00 33 8 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 34 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 36 1 -0.01 -0.03 0.05 0.01 0.04 -0.06 0.00 0.00 0.01 37 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 -0.08 0.12 0.00 0.01 -0.03 0.00 -0.01 0.01 39 6 -0.02 -0.03 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 40 8 0.00 0.03 0.02 0.00 0.02 0.01 0.00 0.00 0.00 41 8 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 47 1 -0.02 0.06 -0.02 0.00 0.00 0.00 -0.03 0.10 -0.03 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.21 -0.04 -0.17 49 1 0.00 -0.01 0.00 0.00 -0.05 -0.03 0.07 0.00 -0.03 50 1 0.03 0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.08 0.02 51 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.16 -0.07 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.04 0.11 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.02 -0.03 -0.02 -0.01 0.03 0.03 58 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.04 0.03 59 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.00 63 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 64 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 65 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.05 0.07 -0.19 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.06 70 1 0.00 0.00 0.00 -0.03 -0.01 0.05 -0.38 -0.05 0.62 71 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 -0.04 -0.02 72 1 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.05 -0.05 0.08 73 1 0.01 0.01 -0.01 0.01 0.00 0.01 0.12 -0.01 0.08 74 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.12 0.04 -0.07 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 -0.04 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 79 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.04 0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 -0.01 0.01 0.00 0.00 0.01 -0.03 -0.01 0.06 82 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.08 0.00 0.26 83 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.03 -0.12 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 85 1 0.14 -0.33 -0.05 0.08 -0.19 -0.03 -0.01 0.03 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.05 87 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.19 88 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 -0.15 89 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 0.09 -0.11 175 176 177 A A A Frequencies -- 1328.5833 1336.9026 1343.1551 Red. masses -- 1.6108 1.4921 1.3190 Frc consts -- 1.6752 1.5712 1.4020 IR Inten -- 159.5559 67.9857 18.4698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.02 0.01 0.03 0.06 0.02 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.01 0.01 0.12 -0.03 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.01 -0.04 0.06 0.06 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.03 0.02 -0.01 0.00 0.00 0.00 26 6 -0.01 0.01 0.00 -0.06 0.03 0.03 0.00 0.00 0.00 27 6 0.01 -0.02 -0.02 0.03 -0.09 -0.09 0.00 0.00 0.00 28 1 0.00 -0.01 -0.02 0.16 -0.27 -0.24 0.00 0.00 0.00 29 1 -0.02 0.02 -0.01 -0.19 0.05 -0.02 0.00 0.00 0.00 30 1 0.09 0.07 -0.04 0.36 0.30 -0.07 0.00 0.00 0.00 31 1 0.00 0.10 0.11 0.10 0.38 0.42 0.00 0.00 0.00 32 1 -0.01 0.02 0.01 -0.05 -0.04 -0.06 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 34 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 36 1 0.00 0.02 0.00 0.03 0.07 -0.13 0.00 0.00 0.00 37 8 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 38 1 0.00 -0.02 0.02 -0.01 -0.07 0.09 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 0.00 0.01 -0.04 -0.02 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 -0.03 0.02 0.00 0.01 -0.01 -0.01 0.01 -0.01 43 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 44 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 45 6 0.02 -0.04 -0.10 -0.02 0.00 0.02 0.01 0.00 0.00 46 6 0.00 -0.07 0.04 -0.01 0.01 0.00 0.00 -0.01 0.00 47 1 -0.12 -0.06 -0.05 0.05 -0.01 0.03 0.07 -0.03 0.04 48 1 0.17 -0.06 0.05 -0.01 0.02 -0.07 0.00 -0.03 0.06 49 1 -0.02 0.52 0.24 0.08 -0.09 -0.08 -0.04 0.01 0.03 50 1 0.06 0.44 -0.12 0.07 -0.05 -0.04 -0.02 0.01 0.01 51 1 0.02 -0.05 0.03 0.01 -0.01 0.00 0.22 -0.17 0.03 52 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 54 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.00 0.04 0.11 0.00 0.00 0.00 0.00 -0.02 -0.07 56 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.20 0.36 0.29 0.06 -0.07 -0.05 -0.01 0.01 0.01 58 6 -0.02 0.12 -0.09 0.00 -0.02 0.01 0.00 0.00 0.00 59 8 0.02 -0.05 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 60 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.04 -0.08 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 63 1 0.00 -0.09 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 64 1 0.02 -0.10 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 67 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.11 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 70 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.05 -0.02 0.13 71 1 0.01 -0.04 0.00 0.00 0.01 0.00 0.03 0.20 -0.24 72 1 0.01 -0.01 -0.02 0.00 0.01 0.00 0.06 0.56 -0.16 73 1 -0.02 -0.01 0.01 0.02 0.00 0.00 0.46 0.02 0.07 74 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.12 -0.08 -0.15 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.14 -0.09 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 81 1 0.00 0.02 0.00 0.00 0.00 0.00 0.16 0.04 -0.29 82 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.03 83 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.12 0.27 0.05 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 88 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 89 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 178 179 180 A A A Frequencies -- 1347.2833 1351.0530 1358.0958 Red. masses -- 1.5397 2.1003 1.3878 Frc consts -- 1.6467 2.2588 1.5081 IR Inten -- 78.6745 105.5207 30.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.07 -0.06 0.12 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.10 0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.11 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.01 0.11 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.03 -0.06 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.24 0.41 -0.12 0.00 0.00 -0.01 7 1 -0.01 0.00 0.02 0.08 -0.07 -0.40 0.00 -0.01 0.00 8 1 0.00 -0.02 -0.01 0.02 0.25 0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.09 -0.23 -0.33 0.00 -0.01 -0.01 10 8 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.05 0.09 0.24 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 15 1 0.01 0.01 0.00 -0.13 -0.26 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.04 -0.09 -0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.06 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 -0.05 0.10 -0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.06 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 24 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 27 6 0.00 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 28 1 -0.01 -0.01 -0.04 0.02 0.03 0.10 0.00 -0.01 -0.01 29 1 -0.05 0.00 0.01 0.05 0.14 -0.06 -0.02 0.00 0.00 30 1 0.01 0.02 0.02 0.05 0.02 0.05 0.00 0.00 0.01 31 1 0.00 0.05 0.05 0.00 -0.03 -0.04 0.00 0.01 0.02 32 1 -0.04 0.05 0.02 0.04 -0.04 -0.02 -0.05 0.00 -0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.02 -0.01 -0.01 -0.03 0.04 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 0.01 39 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 0.09 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 43 6 0.03 0.00 0.02 0.00 0.00 0.00 0.03 -0.03 0.03 44 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 45 6 0.08 0.01 -0.04 0.01 0.00 0.00 0.02 0.01 0.00 46 6 0.03 -0.04 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 47 1 0.35 -0.07 0.23 0.02 0.00 0.01 -0.16 0.03 -0.10 48 1 -0.03 -0.09 0.46 0.00 -0.01 0.03 -0.06 0.02 0.07 49 1 -0.39 0.14 0.26 -0.04 0.02 0.03 -0.12 -0.05 0.03 50 1 -0.27 0.05 0.19 0.00 0.00 0.00 -0.02 -0.06 0.01 51 1 0.04 0.25 -0.11 0.00 0.02 -0.01 -0.27 0.22 -0.04 52 8 -0.01 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 54 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 55 1 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.02 0.04 56 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.11 0.20 0.16 -0.01 0.01 0.01 0.01 -0.01 -0.01 58 6 0.02 -0.10 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 59 8 -0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.04 0.08 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 63 1 0.01 0.07 -0.05 0.00 0.01 0.00 0.00 -0.01 0.01 64 1 -0.01 0.08 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.04 0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.02 68 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 70 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.26 0.36 -0.07 71 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.09 0.06 -0.22 72 1 0.00 -0.05 0.00 0.00 0.00 0.00 -0.04 -0.01 0.09 73 1 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.20 0.09 -0.12 74 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.39 0.04 -0.31 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 77 1 0.00 0.01 0.00 0.00 0.00 0.00 0.17 -0.24 -0.16 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.19 0.07 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.06 0.00 0.11 82 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.00 0.00 0.01 -0.04 -0.01 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 181 182 183 A A A Frequencies -- 1361.6051 1363.3987 1369.8702 Red. masses -- 1.4702 1.4321 1.3187 Frc consts -- 1.6059 1.5685 1.4579 IR Inten -- 43.7431 55.6874 10.7015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 -0.03 0.07 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.06 -0.08 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.00 0.00 0.00 6 1 -0.01 -0.01 0.03 -0.09 -0.06 0.35 0.00 -0.01 -0.01 7 1 0.01 0.02 -0.01 0.13 0.25 -0.11 -0.01 -0.01 0.01 8 1 0.00 0.02 0.01 -0.02 0.17 0.10 0.00 -0.01 0.00 9 1 0.02 0.03 0.04 0.38 0.27 0.47 -0.03 0.00 -0.01 10 8 0.00 0.00 0.00 0.02 0.04 -0.02 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.01 0.00 -0.01 24 6 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 25 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 26 6 0.00 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 27 6 -0.01 0.01 0.01 -0.04 0.01 0.02 0.00 0.01 0.01 28 1 -0.01 0.02 0.02 0.00 0.01 -0.04 0.06 -0.03 0.06 29 1 0.06 -0.01 0.00 0.08 0.14 -0.05 -0.01 0.03 -0.01 30 1 0.01 0.00 -0.03 0.03 0.01 0.01 0.02 0.02 -0.10 31 1 0.02 -0.03 -0.05 0.42 0.01 -0.09 -0.03 -0.05 -0.05 32 1 0.15 0.01 0.06 0.05 -0.05 -0.02 0.07 -0.01 0.01 33 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 -0.01 -0.01 -0.03 0.05 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 38 1 0.01 0.02 -0.04 0.03 0.06 -0.10 0.01 0.03 -0.05 39 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.08 0.08 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 43 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.07 0.05 44 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.02 0.03 0.02 45 6 -0.08 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 46 6 0.03 -0.07 0.05 0.00 0.01 -0.01 -0.05 -0.01 0.03 47 1 0.46 -0.19 0.30 -0.03 0.03 -0.02 0.07 -0.16 0.04 48 1 -0.01 0.09 -0.40 0.00 -0.01 0.04 -0.10 0.10 -0.11 49 1 0.38 0.18 -0.11 -0.05 0.00 0.03 0.02 0.02 -0.01 50 1 0.10 0.25 -0.07 0.00 -0.02 0.00 0.30 0.05 -0.21 51 1 0.08 -0.08 -0.01 -0.02 0.03 -0.01 -0.45 0.45 -0.12 52 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 53 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 54 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 55 1 0.00 0.01 0.05 0.00 0.00 0.01 0.00 0.04 0.13 56 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.02 58 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 59 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 63 1 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 64 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.02 -0.03 66 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 67 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.02 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.05 0.02 69 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.01 0.01 70 1 -0.07 0.14 -0.07 0.00 -0.01 0.01 0.07 -0.19 0.12 71 1 0.04 -0.01 -0.07 0.00 0.01 0.00 -0.04 0.15 0.01 72 1 -0.04 -0.11 0.09 0.00 0.01 -0.01 0.09 0.25 -0.21 73 1 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.18 0.07 -0.07 74 1 0.14 0.02 -0.11 0.00 0.00 0.00 -0.08 0.00 0.05 75 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 76 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.05 -0.08 -0.05 0.00 0.00 0.00 -0.02 0.02 0.02 78 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 79 1 0.04 -0.08 0.03 0.00 0.00 0.00 -0.03 0.05 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 81 1 -0.05 -0.02 0.09 0.00 0.00 -0.01 0.09 0.01 -0.18 82 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 83 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 -0.03 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 88 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 89 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 184 185 186 A A A Frequencies -- 1373.2158 1376.9812 1380.6031 Red. masses -- 1.2908 1.2886 1.2936 Frc consts -- 1.4342 1.4395 1.4527 IR Inten -- 11.7971 2.6968 4.0633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.02 -0.01 0.02 0.03 0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 0.03 0.01 0.12 -0.04 -0.02 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 24 6 -0.01 0.02 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 25 6 0.03 -0.03 0.00 -0.05 0.05 -0.02 0.00 0.00 0.00 26 6 -0.05 -0.03 0.04 0.07 0.03 -0.05 0.00 0.00 0.00 27 6 0.00 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.00 0.00 28 1 0.18 -0.10 0.13 -0.03 0.02 0.00 0.00 0.00 0.01 29 1 -0.07 0.19 -0.09 0.17 -0.36 0.15 0.01 -0.01 0.00 30 1 0.10 0.08 -0.38 -0.13 -0.10 0.47 0.00 0.00 0.01 31 1 -0.10 -0.16 -0.16 0.16 0.15 0.15 0.01 0.00 0.00 32 1 0.08 -0.07 -0.04 0.19 0.08 0.13 0.03 -0.01 0.00 33 8 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 34 8 0.01 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 36 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 37 8 0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 38 1 0.05 0.09 -0.17 -0.06 -0.10 0.21 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 0.02 -0.02 0.02 0.02 -0.01 0.00 0.00 0.00 43 6 -0.02 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 44 6 -0.02 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 45 6 0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 46 6 -0.08 0.02 0.02 -0.06 0.01 0.02 0.00 0.00 0.00 47 1 -0.05 -0.19 -0.06 -0.05 -0.20 -0.06 0.03 0.01 0.02 48 1 0.08 -0.08 0.24 0.04 -0.04 0.16 -0.01 0.00 0.00 49 1 -0.07 -0.04 0.03 -0.01 -0.02 0.00 -0.01 0.00 0.00 50 1 0.45 -0.07 -0.29 0.39 -0.03 -0.26 0.02 0.00 -0.01 51 1 0.30 -0.03 -0.05 0.15 0.07 -0.07 -0.04 -0.02 0.02 52 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 58 6 0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 59 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 63 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 64 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 65 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.07 -0.05 0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.02 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 68 6 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 -0.02 0.01 69 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.03 0.00 70 1 -0.03 0.08 -0.05 0.00 0.01 -0.01 -0.52 0.69 -0.06 71 1 0.02 -0.06 0.00 0.01 -0.03 0.00 -0.08 0.11 0.09 72 1 -0.04 -0.12 0.10 -0.02 -0.04 0.04 0.03 0.08 -0.08 73 1 0.12 -0.03 0.04 0.07 -0.01 0.02 -0.02 -0.01 0.06 74 1 0.03 0.00 -0.02 0.01 0.00 -0.01 -0.20 -0.07 0.16 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 77 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.11 0.14 0.09 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 79 1 0.02 -0.03 0.01 0.01 -0.01 0.00 -0.08 0.15 -0.05 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 81 1 -0.04 -0.01 0.08 -0.02 0.00 0.03 0.07 0.00 -0.13 82 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 83 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 85 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 88 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 89 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1383.4837 1386.4676 1390.3763 Red. masses -- 1.3859 1.3629 1.7917 Frc consts -- 1.5629 1.5436 2.0407 IR Inten -- 149.4349 59.2105 183.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 0.04 0.02 -0.06 -0.02 -0.01 0.03 2 6 0.00 0.02 0.01 -0.02 0.03 0.01 0.02 -0.02 -0.01 3 6 -0.02 -0.01 0.01 -0.02 -0.03 0.01 0.00 0.01 0.00 4 6 0.01 0.01 -0.02 0.02 0.01 -0.02 0.00 0.00 0.00 5 6 -0.01 0.01 0.02 -0.01 0.01 0.04 0.01 -0.01 -0.01 6 1 0.05 0.09 -0.07 0.09 0.17 -0.08 -0.03 -0.06 0.00 7 1 -0.06 -0.09 0.06 -0.08 -0.13 0.08 0.03 0.05 0.01 8 1 0.00 -0.08 -0.05 0.01 -0.13 -0.08 -0.01 0.07 0.04 9 1 0.14 -0.10 -0.10 0.38 -0.19 -0.14 -0.27 0.13 0.08 10 8 -0.01 -0.02 0.02 -0.02 -0.03 0.03 0.01 0.01 -0.02 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.03 0.01 0.00 -0.03 0.00 0.00 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.01 0.01 0.01 -0.02 -0.03 -0.01 16 6 -0.01 0.02 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.01 17 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 22 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 23 6 0.01 -0.01 -0.03 -0.01 0.00 -0.03 0.01 -0.07 -0.05 24 6 -0.07 0.08 0.01 0.02 -0.01 -0.01 0.00 0.03 0.01 25 6 0.01 0.01 -0.03 0.02 -0.06 0.05 0.01 -0.04 0.00 26 6 -0.02 -0.03 -0.02 0.02 0.02 -0.04 0.04 0.05 -0.01 27 6 -0.02 0.02 0.01 -0.06 0.00 0.01 0.04 0.00 0.00 28 1 -0.10 0.09 -0.02 0.15 -0.09 0.08 -0.10 0.12 0.15 29 1 0.12 -0.08 -0.01 0.01 0.36 -0.12 -0.05 0.14 -0.08 30 1 0.06 0.02 0.04 -0.20 -0.12 0.12 -0.26 -0.14 0.19 31 1 0.21 0.01 -0.05 0.42 0.07 -0.01 -0.31 0.01 0.09 32 1 0.63 -0.48 -0.12 -0.31 0.13 -0.03 -0.29 -0.28 -0.28 33 8 0.01 -0.02 0.02 0.00 0.01 0.00 0.01 0.00 0.03 34 8 -0.02 -0.02 0.02 0.01 0.01 -0.01 0.02 0.00 -0.02 35 8 0.00 0.00 0.02 -0.01 0.01 -0.01 -0.01 0.01 0.00 36 1 0.03 0.11 -0.16 -0.05 -0.14 0.21 -0.03 -0.07 0.12 37 8 0.00 0.00 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 38 1 0.03 0.10 -0.16 0.02 0.09 -0.13 -0.03 -0.08 0.14 39 6 -0.03 0.05 0.02 -0.01 0.02 0.01 -0.08 0.15 0.06 40 8 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.05 -0.09 -0.02 41 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 42 6 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 43 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 45 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 6 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.00 0.02 47 1 0.01 0.13 0.02 0.06 -0.01 0.04 0.10 -0.01 0.06 48 1 0.02 -0.02 0.07 -0.02 0.02 -0.07 -0.02 0.01 -0.03 49 1 -0.05 0.04 0.05 -0.03 0.01 0.02 -0.03 0.00 0.01 50 1 -0.09 0.01 0.04 0.04 -0.01 -0.02 0.06 -0.01 -0.03 51 1 -0.02 0.00 0.01 0.02 -0.02 0.00 0.06 0.04 -0.04 52 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 0.01 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.03 -0.02 -0.01 -0.03 0.00 -0.01 -0.03 0.01 0.00 58 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 63 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 64 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.02 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 71 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 72 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 73 1 -0.03 0.01 -0.01 0.02 0.00 0.00 0.03 -0.01 0.01 74 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.07 0.16 0.03 -0.02 0.06 0.01 -0.17 0.40 0.08 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 1395.3443 1399.9033 1400.5705 Red. masses -- 1.2306 1.3089 1.6739 Frc consts -- 1.4117 1.5113 1.9346 IR Inten -- 8.3031 3.1500 104.8944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 7 1 0.01 0.03 0.03 0.00 -0.01 -0.02 0.00 0.01 0.08 8 1 0.00 0.03 0.02 0.00 -0.01 -0.01 -0.01 0.05 0.03 9 1 -0.06 0.05 0.05 0.01 -0.02 -0.02 -0.24 0.12 0.09 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.01 -0.01 -0.04 0.00 0.01 0.02 0.02 -0.04 -0.11 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.02 -0.03 -0.01 0.01 0.02 0.01 -0.03 -0.06 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.05 0.01 -0.03 0.02 -0.01 0.01 -0.03 0.08 0.07 24 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.07 -0.02 25 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.04 -0.07 0.03 26 6 0.03 0.03 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.07 27 6 0.00 -0.03 0.01 0.00 0.01 0.00 0.04 -0.05 -0.02 28 1 0.52 -0.28 0.39 -0.23 0.12 -0.18 -0.02 -0.11 -0.28 29 1 -0.08 -0.01 -0.01 0.04 0.00 0.01 0.00 0.41 -0.18 30 1 -0.12 -0.07 0.05 0.04 0.02 0.00 -0.23 -0.14 0.43 31 1 -0.05 -0.03 0.02 0.00 0.01 0.00 -0.16 0.07 0.16 32 1 0.31 0.11 0.17 -0.15 -0.04 -0.08 0.20 -0.27 -0.16 33 8 0.01 0.02 -0.03 0.00 -0.01 0.01 0.01 -0.04 0.01 34 8 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 36 1 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.08 0.12 37 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 38 1 -0.03 -0.08 0.13 0.01 0.03 -0.05 0.02 0.07 -0.10 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.09 -0.05 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 42 6 -0.03 -0.05 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.00 43 6 0.00 0.03 -0.02 -0.01 0.04 -0.03 0.00 0.00 0.00 44 6 0.00 -0.02 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 45 6 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 46 6 0.00 0.01 -0.01 -0.02 0.01 0.02 -0.01 0.00 0.00 47 1 0.21 0.26 0.14 0.05 -0.04 0.02 -0.04 -0.06 -0.03 48 1 -0.02 -0.01 -0.02 0.06 -0.06 0.13 -0.01 0.01 -0.04 49 1 -0.16 -0.01 0.07 0.00 -0.01 0.00 -0.02 0.05 0.04 50 1 0.00 -0.06 0.01 0.15 -0.07 -0.08 0.05 0.00 -0.04 51 1 -0.07 -0.18 0.11 -0.04 -0.32 0.18 -0.02 -0.02 0.01 52 8 0.01 0.01 0.00 0.01 0.01 0.02 0.00 0.00 0.01 53 8 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 57 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.04 58 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 59 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 63 1 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.01 0.01 0.00 64 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 65 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 66 6 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 67 6 0.01 -0.02 -0.01 0.05 -0.07 -0.02 0.00 0.00 0.00 68 6 -0.02 0.01 0.01 -0.07 0.04 0.03 0.00 0.00 0.00 69 6 0.02 0.00 -0.01 0.04 -0.01 -0.02 0.00 0.00 0.00 70 1 0.01 -0.03 0.01 0.01 -0.04 0.02 0.00 0.00 0.00 71 1 -0.03 0.14 0.02 -0.11 0.51 0.06 0.00 -0.01 0.00 72 1 0.03 -0.05 -0.07 0.09 -0.20 -0.25 -0.01 0.00 0.01 73 1 -0.14 0.00 -0.02 -0.30 -0.03 0.01 0.01 0.00 0.00 74 1 0.06 0.09 -0.01 0.17 0.30 -0.01 -0.01 -0.01 0.00 75 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 79 1 0.02 -0.03 0.01 0.04 -0.07 0.02 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 81 1 0.02 -0.01 -0.03 0.08 0.00 -0.14 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.07 -0.18 -0.04 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 1404.2198 1406.7200 1411.7259 Red. masses -- 1.3780 1.4337 1.2674 Frc consts -- 1.6009 1.6716 1.4883 IR Inten -- 4.3529 31.8092 10.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.02 0.01 -0.01 0.11 0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 -0.09 -0.01 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.02 -0.07 0.02 -0.15 -0.42 0.16 0.00 -0.01 0.01 7 1 0.00 0.00 -0.07 0.01 0.03 -0.38 0.00 0.00 -0.01 8 1 0.01 -0.02 -0.02 0.04 -0.13 -0.10 0.00 0.00 0.00 9 1 0.02 -0.05 -0.05 0.14 -0.27 -0.24 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 13 1 -0.01 0.02 0.07 -0.08 0.13 0.41 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 15 1 0.03 0.05 0.02 0.16 0.29 0.09 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.02 0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 24 6 0.01 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 25 6 -0.01 0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 26 6 -0.01 -0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.00 27 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 28 1 -0.24 0.11 -0.20 0.08 -0.06 0.02 0.05 -0.03 0.03 29 1 0.03 -0.07 0.03 -0.06 0.10 -0.05 -0.01 0.03 -0.01 30 1 0.07 0.04 0.00 -0.12 -0.07 0.01 -0.02 -0.01 0.01 31 1 -0.02 0.01 0.00 -0.14 -0.03 0.01 0.00 0.00 0.00 32 1 -0.09 -0.04 -0.05 0.09 -0.09 -0.05 0.03 0.00 0.01 33 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.00 -0.01 -0.01 -0.02 0.04 0.00 0.00 0.00 37 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.03 -0.06 -0.02 -0.02 0.04 0.00 -0.01 0.01 39 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 40 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.04 -0.09 -0.02 0.01 0.01 0.00 0.02 -0.03 0.03 43 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.05 0.05 44 6 0.03 -0.03 0.06 0.00 0.00 -0.01 0.00 0.01 0.01 45 6 0.05 0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 46 6 -0.05 0.04 0.02 0.00 -0.01 0.00 0.01 0.00 -0.01 47 1 0.40 0.35 0.26 -0.05 -0.05 -0.03 -0.03 0.11 0.00 48 1 -0.15 0.08 -0.24 0.02 -0.01 0.03 -0.04 0.06 -0.15 49 1 -0.39 -0.08 0.12 0.04 0.02 0.00 0.07 -0.02 -0.04 50 1 0.27 -0.20 -0.13 -0.03 0.03 0.01 -0.11 0.04 0.06 51 1 0.07 0.04 -0.05 -0.02 -0.02 0.01 0.38 0.46 -0.33 52 8 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.04 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 55 1 0.00 0.03 0.09 0.00 0.00 -0.01 0.00 -0.02 -0.08 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.03 0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 58 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.02 59 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 60 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 -0.03 -0.05 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 63 1 -0.01 -0.04 0.02 0.00 0.01 0.00 0.00 -0.03 0.02 64 1 0.01 -0.04 0.01 0.00 0.01 0.00 0.01 -0.03 0.02 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 67 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 -0.04 -0.02 68 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.04 0.04 69 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 70 1 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.04 -0.01 71 1 0.03 -0.13 0.00 0.00 0.00 0.00 -0.06 0.26 0.07 72 1 -0.02 0.01 0.07 0.00 0.01 0.00 0.07 -0.22 -0.14 73 1 0.08 0.00 0.01 -0.01 0.00 -0.01 0.29 -0.14 0.19 74 1 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.18 0.30 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 0.04 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.05 0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.01 0.05 0.00 0.00 0.00 0.02 0.00 -0.04 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.02 -0.05 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 196 197 198 A A A Frequencies -- 1419.9484 1427.1902 1428.3510 Red. masses -- 1.3288 1.3963 1.2864 Frc consts -- 1.5785 1.6757 1.5464 IR Inten -- 11.4362 20.3210 34.5601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.05 -0.07 7 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.05 -0.07 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 9 1 0.00 0.00 0.00 -0.04 0.00 0.00 -0.17 0.04 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.01 0.02 0.01 0.03 0.06 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.04 0.02 24 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.06 -0.06 25 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.03 -0.03 0.04 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 28 1 0.00 0.00 0.00 -0.02 0.00 -0.04 -0.28 0.15 -0.17 29 1 -0.01 -0.01 0.00 0.06 0.10 -0.04 -0.13 0.30 -0.10 30 1 0.00 0.00 -0.01 0.00 -0.01 0.07 -0.05 -0.02 0.00 31 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.07 0.05 32 1 0.01 0.00 0.01 -0.07 0.05 0.01 0.41 0.51 0.42 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 0.03 -0.04 0.01 0.03 -0.05 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.05 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 6 0.00 0.02 -0.01 -0.05 -0.07 -0.01 0.00 0.00 0.00 43 6 0.01 0.01 -0.01 0.03 0.00 0.05 0.00 0.00 0.00 44 6 0.01 0.00 0.00 -0.06 0.04 -0.09 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.00 -0.01 0.01 46 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 -0.01 47 1 -0.03 -0.07 -0.03 0.27 0.29 0.19 -0.03 0.02 -0.02 48 1 -0.03 0.01 -0.01 0.22 -0.15 0.44 0.00 0.00 0.00 49 1 -0.05 0.01 0.03 0.46 -0.02 -0.22 -0.03 0.01 0.03 50 1 0.00 0.01 0.00 0.08 -0.08 -0.02 0.01 -0.03 -0.01 51 1 -0.14 -0.09 0.07 0.10 0.14 -0.04 -0.01 0.00 0.00 52 8 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 53 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 55 1 0.00 0.02 0.05 0.00 -0.04 -0.14 0.00 0.01 0.02 56 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 57 1 0.00 -0.01 -0.01 -0.01 0.04 0.05 0.02 -0.05 -0.04 58 6 0.00 -0.01 0.01 -0.02 0.03 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.03 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 63 1 0.00 0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.00 64 1 0.00 0.02 -0.01 0.01 -0.05 0.01 0.00 0.00 0.00 65 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 66 6 -0.01 -0.08 0.05 0.00 0.01 0.01 0.00 0.00 0.00 67 6 0.03 0.07 -0.08 0.01 0.02 -0.04 0.00 0.00 0.00 68 6 0.00 -0.06 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 69 6 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 70 1 -0.05 0.07 0.02 -0.03 0.00 0.02 0.00 0.00 0.00 71 1 -0.01 -0.44 0.38 -0.02 -0.15 0.15 0.00 0.01 -0.02 72 1 -0.01 0.22 0.02 -0.01 0.14 0.00 0.00 -0.01 0.00 73 1 0.08 0.02 -0.01 -0.16 0.05 -0.06 0.02 0.00 0.00 74 1 0.32 0.58 0.04 -0.04 -0.06 0.00 0.01 0.01 0.00 75 8 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.04 0.13 0.08 0.04 -0.04 -0.03 -0.01 0.01 0.00 78 8 -0.03 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 79 1 0.09 -0.21 0.06 0.05 -0.11 0.04 -0.01 0.01 0.00 80 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 81 1 0.03 0.00 -0.05 0.02 -0.01 -0.04 0.00 0.00 0.00 82 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.08 0.17 0.04 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 89 1 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 1429.5344 1434.4053 1440.5924 Red. masses -- 1.4364 1.2667 1.4006 Frc consts -- 1.7294 1.5355 1.7125 IR Inten -- 15.2324 40.6124 67.5644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 -0.03 0.01 0.02 -0.02 2 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.04 0.02 0.03 3 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 0.02 -0.07 4 6 0.00 0.00 0.00 0.02 -0.08 0.00 -0.01 -0.06 0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.02 0.10 0.10 -0.14 -0.10 0.27 7 1 0.00 0.00 0.00 0.32 0.47 0.18 0.24 0.37 0.05 8 1 0.00 0.00 0.00 0.02 -0.10 -0.06 0.02 -0.10 -0.06 9 1 -0.01 0.00 0.00 0.37 -0.12 -0.05 -0.28 -0.08 -0.17 10 8 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 13 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.03 -0.06 14 8 0.00 0.00 0.00 -0.03 0.04 0.00 -0.02 0.03 0.00 15 1 0.00 0.00 0.00 -0.20 -0.37 -0.12 -0.11 -0.20 -0.07 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 6 0.00 0.00 0.00 0.02 -0.01 0.02 -0.02 -0.01 -0.03 24 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.03 -0.01 25 6 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.03 0.02 0.02 26 6 0.00 0.00 0.00 0.03 0.03 0.04 -0.06 -0.05 -0.07 27 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 -0.01 0.01 28 1 0.00 0.00 0.00 -0.14 0.08 -0.09 0.11 -0.06 0.10 29 1 0.02 0.01 0.00 -0.16 0.05 -0.04 0.23 0.05 0.01 30 1 0.01 0.00 0.02 -0.13 -0.06 -0.18 0.20 0.09 0.35 31 1 0.00 0.00 0.00 -0.22 -0.03 -0.01 0.03 -0.01 0.01 32 1 -0.03 -0.01 -0.01 0.13 0.01 0.04 -0.07 0.14 0.07 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 36 1 0.00 0.00 0.00 -0.01 -0.03 0.04 0.02 0.07 -0.10 37 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 0.03 38 1 0.00 0.01 -0.01 -0.05 -0.12 0.20 0.09 0.20 -0.34 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 43 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 45 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.07 0.06 0.05 0.02 0.02 0.01 -0.03 -0.01 -0.02 48 1 0.06 -0.04 0.12 0.02 -0.01 0.03 -0.02 0.01 -0.04 49 1 0.10 0.00 -0.04 0.03 0.01 0.00 -0.03 -0.03 -0.01 50 1 0.03 -0.02 -0.01 0.03 -0.02 -0.01 -0.04 0.01 0.02 51 1 -0.03 0.00 0.02 0.01 0.01 0.00 -0.02 -0.01 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 0.03 0.03 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.05 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.16 0.05 -0.49 0.00 -0.01 0.00 0.00 0.01 0.00 72 1 -0.01 0.04 0.04 0.00 0.01 0.00 0.00 -0.01 0.00 73 1 0.00 0.12 -0.15 -0.01 0.01 -0.01 0.02 -0.01 0.01 74 1 0.28 0.43 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.18 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.20 0.38 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.08 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.05 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1445.1161 1449.4825 1450.0189 Red. masses -- 1.2780 1.2112 1.3596 Frc consts -- 1.5725 1.4993 1.6843 IR Inten -- 10.3685 12.5549 12.3007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.07 0.03 0.03 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.08 0.00 0.01 -0.05 4 6 0.00 0.00 0.00 -0.02 0.03 0.02 -0.01 -0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 -0.20 0.21 0.64 -0.11 -0.06 0.19 7 1 0.01 0.01 0.00 -0.14 -0.19 -0.11 0.08 0.12 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 -0.02 0.00 -0.01 0.15 -0.09 -0.09 -0.50 0.00 -0.14 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 12 8 0.00 0.00 0.00 0.04 0.00 0.04 0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.11 -0.20 -0.50 0.02 -0.03 -0.07 14 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.09 0.17 0.06 -0.03 -0.06 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.04 0.05 27 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.09 0.01 -0.02 28 1 0.00 0.00 0.00 -0.05 0.03 -0.01 -0.03 0.02 -0.06 29 1 -0.01 -0.03 0.01 -0.04 0.01 -0.01 -0.12 -0.07 0.02 30 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.14 -0.06 -0.31 31 1 0.01 0.00 0.00 -0.17 -0.04 -0.01 0.59 0.18 0.03 32 1 -0.03 -0.01 -0.01 0.03 0.02 0.02 0.00 -0.11 -0.07 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 36 1 0.00 -0.02 0.02 0.00 0.00 0.00 -0.03 -0.07 0.11 37 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 38 1 0.00 0.00 -0.01 -0.02 -0.03 0.07 -0.03 -0.09 0.13 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.06 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 44 6 0.05 0.02 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 45 6 -0.04 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 46 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.09 0.06 0.06 0.00 0.00 0.00 0.01 0.00 0.01 48 1 -0.06 -0.02 0.34 0.00 0.00 0.00 0.01 0.00 0.02 49 1 0.07 0.10 0.03 0.00 -0.01 0.00 0.01 0.06 0.04 50 1 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 51 1 -0.43 -0.05 0.15 -0.01 0.00 0.00 0.07 0.01 -0.02 52 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.11 0.37 0.00 0.00 0.00 0.00 0.01 0.03 56 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 57 1 0.05 -0.12 -0.11 0.00 0.00 0.00 0.01 -0.06 -0.06 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.07 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 70 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 0.08 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 72 1 0.02 -0.20 0.02 0.00 0.00 0.00 0.00 0.02 0.00 73 1 0.54 -0.17 0.23 0.00 0.00 0.00 -0.06 0.02 -0.02 74 1 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.04 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 82 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.04 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 1455.7212 1463.7934 1472.0984 Red. masses -- 1.3816 1.3362 1.1945 Frc consts -- 1.7250 1.6869 1.5251 IR Inten -- 19.4374 58.9304 48.6390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 25 6 0.01 0.02 0.00 0.03 0.03 0.01 0.00 0.00 0.00 26 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 27 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.01 0.03 0.00 0.01 0.02 0.00 0.00 0.00 29 1 -0.02 -0.07 0.04 -0.06 -0.12 0.07 0.00 0.01 -0.01 30 1 0.05 0.03 0.06 0.04 0.03 0.04 0.00 0.00 0.00 31 1 -0.09 -0.03 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 32 1 -0.03 0.02 0.01 -0.06 0.01 -0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 36 1 -0.01 -0.05 0.06 -0.03 -0.10 0.14 0.00 0.01 -0.01 37 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.02 0.04 -0.06 0.02 0.04 -0.06 0.00 0.00 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 43 6 -0.06 0.01 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 44 6 0.12 0.00 -0.03 -0.09 0.02 0.02 0.01 0.00 0.00 45 6 -0.05 -0.05 0.02 0.01 -0.10 0.02 0.00 0.00 0.00 46 6 0.02 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 47 1 -0.03 0.02 -0.01 0.06 -0.02 0.04 -0.01 0.00 -0.01 48 1 -0.17 0.04 0.22 0.30 -0.07 -0.17 -0.01 0.00 0.01 49 1 -0.04 0.23 0.18 -0.05 0.40 0.35 0.01 -0.02 -0.02 50 1 -0.06 0.04 0.04 0.02 -0.08 0.03 0.01 0.00 -0.01 51 1 0.43 0.04 -0.12 -0.11 0.05 0.01 0.04 -0.03 0.01 52 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.04 -0.02 -0.02 0.03 0.01 0.02 0.00 0.00 0.00 55 1 0.01 0.16 0.48 0.00 -0.11 -0.37 0.00 0.01 0.00 56 8 0.00 0.03 -0.01 0.00 0.05 -0.02 0.00 0.00 0.00 57 1 0.11 -0.29 -0.27 0.13 -0.39 -0.38 0.00 0.02 0.02 58 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 63 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 64 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 65 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 67 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 68 6 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.03 -0.02 0.09 69 6 0.04 -0.01 0.01 -0.01 0.00 0.00 0.02 0.02 -0.01 70 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.01 0.03 71 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.07 -0.01 72 1 0.00 0.10 -0.02 0.02 0.00 -0.03 0.41 0.19 -0.52 73 1 -0.29 0.09 -0.12 0.05 -0.02 0.02 -0.04 -0.02 0.05 74 1 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.08 -0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.02 0.03 0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 79 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.06 81 1 0.02 0.01 -0.04 -0.02 -0.01 0.03 -0.36 -0.06 0.59 82 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 88 1 -0.01 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.00 89 1 0.03 0.00 0.02 -0.03 0.00 -0.02 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1491.3537 1493.9455 1494.4551 Red. masses -- 1.2204 1.2527 1.2510 Frc consts -- 1.5993 1.6473 1.6462 IR Inten -- 8.2271 31.2879 104.6540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.02 0.03 -0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.00 0.00 0.00 -0.01 -0.03 0.04 0.02 0.05 -0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.02 0.03 0.02 0.01 0.01 0.01 48 1 -0.01 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.01 49 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.02 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 51 1 0.01 0.00 0.00 0.02 0.02 -0.01 -0.02 0.00 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 58 6 0.00 0.00 0.00 0.00 0.07 -0.03 0.00 0.02 -0.01 59 8 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 -0.01 0.01 60 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 -0.09 0.03 0.00 -0.02 0.01 62 1 0.00 0.00 0.00 0.28 0.56 0.06 0.09 0.15 0.01 63 1 0.00 0.00 0.00 0.04 0.43 -0.30 0.01 0.11 -0.08 64 1 0.00 0.00 0.00 -0.07 0.46 -0.15 -0.02 0.13 -0.06 65 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.00 0.01 -0.01 0.00 0.03 0.03 -0.01 -0.10 67 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.02 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 70 1 0.00 0.00 0.01 0.01 -0.01 0.00 -0.02 0.03 0.00 71 1 0.00 0.00 0.01 0.00 0.01 0.01 0.02 -0.02 -0.09 72 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.02 0.01 -0.01 73 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 0.02 74 1 0.06 -0.05 -0.04 0.09 -0.14 -0.07 -0.31 0.50 0.26 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 76 8 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.07 77 1 -0.05 0.06 0.04 -0.11 0.13 0.08 0.40 -0.46 -0.30 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 0.00 0.00 -0.01 0.02 0.00 -0.04 -0.04 0.00 0.06 82 6 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 83 8 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.01 84 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 86 6 0.00 -0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.01 87 1 0.01 -0.03 -0.56 0.00 0.00 0.02 0.00 0.00 -0.06 88 1 0.12 0.10 -0.44 0.00 0.00 0.02 0.02 0.01 -0.06 89 1 -0.13 0.45 -0.46 0.01 -0.02 0.02 -0.02 0.05 -0.06 211 212 213 A A A Frequencies -- 1495.1526 1506.5617 1512.0947 Red. masses -- 1.3564 1.1767 1.0478 Frc consts -- 1.7865 1.5736 1.4115 IR Inten -- 4.6985 3.3652 7.3213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.05 -0.08 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 -0.22 0.42 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.10 -0.43 0.39 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.37 -0.16 0.49 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.12 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.20 -0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.07 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.13 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.17 -0.42 0.65 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 0.07 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 48 1 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.08 -0.15 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.12 0.17 0.14 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.04 62 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.49 -0.23 -0.48 63 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.28 -0.29 0.27 64 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.13 0.31 -0.34 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 73 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.04 0.07 0.04 0.00 0.00 0.00 0.01 -0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.05 -0.06 -0.04 0.00 0.00 0.00 -0.01 0.01 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1515.3743 1519.0129 1519.5102 Red. masses -- 1.0507 1.0581 1.0459 Frc consts -- 1.4215 1.4385 1.4229 IR Inten -- 7.7124 21.0638 8.8908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.05 0.02 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.22 -0.01 0.52 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.61 -0.16 -0.27 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 -0.27 -0.36 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 63 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.03 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 83 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.05 0.02 0.02 0.00 0.00 0.00 -0.02 0.05 0.00 87 1 -0.33 0.16 0.32 0.00 0.00 0.00 0.58 -0.21 0.21 88 1 0.13 -0.08 -0.47 0.00 0.00 0.00 -0.03 -0.69 -0.03 89 1 -0.60 -0.39 -0.10 0.00 0.00 0.00 -0.19 0.12 -0.22 217 218 219 A A A Frequencies -- 1519.7974 1529.3814 1703.8882 Red. masses -- 1.0467 1.0488 8.5990 Frc consts -- 1.4245 1.4454 14.7089 IR Inten -- 7.8778 11.1940 51.6439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.57 0.14 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.52 -0.19 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.16 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.22 0.41 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.08 -0.11 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.09 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 19 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.00 0.00 0.00 20 1 -0.01 0.00 -0.02 0.50 0.48 -0.02 0.00 -0.02 0.04 21 1 -0.02 0.01 0.01 0.15 -0.34 0.14 0.02 -0.02 -0.01 22 1 0.00 0.01 0.01 -0.21 0.52 0.21 0.03 -0.03 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.05 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.04 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.18 -0.23 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.64 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.13 0.36 0.56 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1789.7743 1804.7808 1821.3234 Red. masses -- 11.3036 11.2472 12.5977 Frc consts -- 21.3336 21.5845 24.6215 IR Inten -- 250.4307 376.2640 216.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.07 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.45 0.68 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.29 -0.44 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.09 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.11 0.07 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.03 0.06 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 39 6 0.00 0.00 0.00 0.04 0.01 0.07 -0.02 0.00 -0.02 40 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.03 0.00 -0.04 0.01 0.00 0.01 42 6 0.00 0.00 0.00 -0.04 -0.05 -0.02 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.00 0.06 0.06 0.04 0.00 0.00 0.00 48 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 53 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.03 0.04 0.06 0.00 0.00 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 58 6 -0.01 0.00 -0.01 0.55 0.33 0.42 0.01 0.01 0.01 59 8 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.00 0.00 60 8 0.01 0.00 0.00 -0.35 -0.21 -0.27 -0.01 0.00 -0.01 61 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.11 -0.22 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.01 -0.12 0.12 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.06 -0.13 0.07 0.00 0.00 0.00 65 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.04 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 72 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 82 6 -0.38 0.67 -0.07 -0.01 0.01 0.00 0.00 0.00 0.00 83 8 0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.24 -0.42 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.09 0.12 0.09 0.01 -0.02 0.00 86 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 0.05 0.18 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.07 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.06 -0.16 0.19 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1842.4516 3030.8891 3032.4802 Red. masses -- 10.3413 1.0838 1.0841 Frc consts -- 20.6833 5.8661 5.8738 IR Inten -- 314.1865 34.0548 25.2981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.07 0.03 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.03 0.86 -0.35 0.28 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.18 0.10 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.01 0.04 -0.04 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.03 0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 31 1 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.47 -0.07 0.57 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.04 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.28 0.03 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.05 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 -0.02 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.01 0.00 0.00 0.90 0.19 0.31 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 -0.05 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.05 -0.15 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.21 0.41 0.09 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3037.0274 3044.5317 3048.1624 Red. masses -- 1.0851 1.0858 1.0868 Frc consts -- 5.8968 5.9299 5.9493 IR Inten -- 22.8448 21.3157 35.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.03 -0.07 26 6 0.04 -0.06 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 27 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.01 0.01 0.00 0.00 0.00 0.00 0.08 0.09 -0.04 29 1 0.00 -0.19 -0.46 0.00 -0.01 -0.02 0.01 0.33 0.79 30 1 -0.45 0.73 0.02 0.01 -0.01 0.00 -0.26 0.41 0.01 31 1 0.01 -0.09 0.07 0.00 0.00 0.00 0.01 -0.07 0.06 32 1 -0.01 -0.02 0.03 0.00 0.00 0.00 0.02 0.02 -0.04 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.29 0.92 0.19 0.01 0.02 0.00 49 1 0.00 0.00 0.00 0.02 -0.02 0.04 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.02 -0.06 -0.10 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3053.0356 3057.1441 3061.6857 Red. masses -- 1.0821 1.0828 1.0858 Frc consts -- 5.9429 5.9625 5.9971 IR Inten -- 9.9234 8.4347 5.4941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.05 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.60 0.69 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 -0.10 0.10 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.53 0.01 0.84 -0.01 0.00 0.01 48 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.04 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.31 -0.25 71 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.05 73 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.66 0.51 74 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 3067.0545 3074.0172 3076.1914 Red. masses -- 1.0843 1.0297 1.0856 Frc consts -- 6.0097 5.7329 6.0528 IR Inten -- 25.7813 32.3862 20.9766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.19 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.83 -0.49 0.14 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.32 -0.34 -0.18 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.30 0.40 0.47 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.42 -0.23 0.20 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.03 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.41 0.32 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 -0.16 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.26 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.12 0.38 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 235 236 237 A A A Frequencies -- 3078.2893 3080.6011 3087.2459 Red. masses -- 1.0856 1.0309 1.0826 Frc consts -- 6.0609 5.7645 6.0797 IR Inten -- 31.3297 18.8081 45.3742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.04 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.08 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 0.12 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 -0.04 65 6 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 66 6 -0.04 0.02 -0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 67 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.04 69 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 70 1 -0.29 -0.25 -0.20 0.01 0.01 0.01 0.11 0.10 0.07 71 1 0.15 0.03 0.05 -0.01 0.00 0.00 0.11 0.03 0.04 72 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.78 0.00 0.46 73 1 0.00 -0.19 -0.15 0.00 0.00 0.00 0.00 0.18 0.14 74 1 0.44 -0.21 0.68 -0.05 0.02 -0.07 0.07 -0.03 0.11 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.00 87 1 -0.02 -0.05 0.00 -0.22 -0.53 0.00 0.00 0.00 0.00 88 1 0.06 0.00 0.01 0.67 -0.01 0.14 0.00 0.00 0.00 89 1 -0.02 0.02 0.03 -0.21 0.25 0.27 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3087.7655 3094.2713 3103.5684 Red. masses -- 1.0319 1.0866 1.0871 Frc consts -- 5.7969 6.1298 6.1695 IR Inten -- 21.6207 9.0539 23.6117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.03 -0.12 0.10 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 -0.06 0.05 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.10 0.10 -0.06 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.07 0.11 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.14 0.71 -0.64 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.07 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.11 0.02 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.07 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.00 0.01 0.02 0.00 0.00 0.00 0.20 0.46 0.84 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.26 0.14 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.09 0.33 0.51 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.59 0.01 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 71 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 72 1 -0.18 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 0.01 73 1 0.00 -0.04 -0.03 0.00 0.00 0.00 0.01 0.06 0.05 74 1 -0.02 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3104.4149 3106.2771 3144.1676 Red. masses -- 1.0875 1.0876 1.0883 Frc consts -- 6.1752 6.1828 6.3387 IR Inten -- 25.4154 11.6158 13.7465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 0.74 -0.63 0.00 -0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.07 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.06 30 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 0.12 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.50 0.82 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 0.04 -0.07 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.02 -0.06 -0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.01 0.37 -0.47 0.79 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.05 -0.02 -0.08 0.01 0.00 0.01 51 1 0.00 0.00 0.00 -0.02 -0.04 -0.07 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3155.4226 3157.8407 3167.4185 Red. masses -- 1.1060 1.1071 1.1085 Frc consts -- 6.4884 6.5045 6.5526 IR Inten -- 25.9266 20.6258 27.9670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 -0.08 -0.04 0.00 0.00 0.00 -0.09 0.01 0.04 20 1 -0.36 0.35 0.19 0.00 0.00 0.00 0.43 -0.46 -0.24 21 1 0.32 0.42 0.48 0.00 0.00 0.00 0.01 0.03 0.04 22 1 0.36 0.18 -0.19 0.00 0.00 0.00 0.59 0.33 -0.28 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.08 0.05 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.26 -0.67 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.66 0.03 -0.14 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.05 0.09 0.08 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3169.0424 3173.6810 3196.6499 Red. masses -- 1.1085 1.0853 1.1072 Frc consts -- 6.5589 6.4403 6.6661 IR Inten -- 11.6754 6.2668 10.6677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.04 -0.02 -0.07 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.03 -0.04 0.07 0.00 0.00 0.00 50 1 0.01 0.00 0.01 0.52 0.20 0.82 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.06 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.09 -0.38 -0.59 0.00 0.00 0.01 0.00 0.00 0.00 64 1 0.68 0.01 -0.17 -0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.04 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.34 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.01 0.05 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.44 -0.53 -0.57 250 251 252 A A A Frequencies -- 3199.2559 3234.2128 3541.3047 Red. masses -- 1.1081 1.0909 1.0668 Frc consts -- 6.6821 6.7229 7.8827 IR Inten -- 11.0116 0.4529 432.9594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 0.05 -0.06 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.41 -0.59 0.69 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.07 0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.05 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.06 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.52 -0.27 0.66 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.06 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.30 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 -0.06 -0.81 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3549.0226 3611.5930 3639.7293 Red. masses -- 1.0676 1.0665 1.0670 Frc consts -- 7.9224 8.1960 8.3279 IR Inten -- 584.1476 253.8186 322.5916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.98 -0.09 0.14 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.80 0.38 0.39 -0.01 0.00 0.00 0.01 0.00 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 56 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.04 -0.11 0.12 0.00 0.00 0.00 0.02 0.06 -0.07 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 81 1 0.01 0.00 0.00 0.89 0.05 0.45 -0.01 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.10 0.01 0.14 -0.01 0.00 -0.02 -0.03 0.00 -0.05 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3641.5957 3672.4542 3680.3410 Red. masses -- 1.0647 1.0646 1.0658 Frc consts -- 8.3186 8.4598 8.5059 IR Inten -- 95.2431 79.6451 233.5163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.09 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.14 -0.06 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.01 55 1 -0.02 0.00 0.00 0.05 0.00 -0.01 0.99 0.08 -0.11 56 8 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.22 -0.65 0.70 0.00 0.00 0.00 0.00 -0.01 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.01 0.03 -0.05 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.19 -0.50 0.84 -0.01 0.03 -0.05 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3707.2746 3720.3391 3727.3215 Red. masses -- 1.0651 1.0660 1.0660 Frc consts -- 8.6247 8.6934 8.7258 IR Inten -- 133.2887 9.4978 34.2614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.06 0.03 -0.01 0.00 0.00 0.00 15 1 0.01 -0.01 0.00 0.88 -0.44 0.19 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.65 0.61 0.45 -0.01 -0.01 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.06 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.03 0.91 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 8 and mass 15.99491 Atom 53 has atomic number 8 and mass 15.99491 Atom 54 has atomic number 8 and mass 15.99491 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 8 and mass 15.99491 Atom 76 has atomic number 8 and mass 15.99491 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 8 and mass 15.99491 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 8 and mass 15.99491 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 8 and mass 15.99491 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Molecular mass: 746.17530 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99972 0.01565 -0.01773 Y -0.01828 0.98706 -0.15933 Z 0.01501 0.15961 0.98707 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00632 0.00106 0.00105 Rotational constants (GHZ): 0.13163 0.02217 0.02186 Zero-point vibrational energy 1848077.7 (Joules/Mol) 441.70117 (Kcal/Mol) Warning -- explicit consideration of 87 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.24 19.14 23.89 26.52 33.00 (Kelvin) 39.62 48.03 50.57 56.72 61.21 73.77 85.25 94.02 101.88 110.18 122.01 131.18 144.66 146.02 158.39 166.83 167.92 182.31 188.32 191.13 195.63 206.39 223.55 236.02 242.50 247.99 256.29 261.50 273.23 278.09 298.38 306.77 308.79 321.46 330.71 338.52 371.02 377.10 390.78 394.08 404.30 414.59 422.14 439.91 444.65 457.19 463.37 468.42 474.11 489.02 501.91 518.97 541.56 543.49 551.85 571.26 587.49 596.88 601.62 609.19 639.66 643.24 652.07 668.47 693.09 705.56 709.15 717.96 724.23 727.12 736.34 750.99 759.64 771.32 792.75 796.33 819.59 838.96 849.23 869.70 876.77 889.99 931.15 937.13 947.42 965.79 981.83 1001.95 1023.69 1047.38 1063.83 1081.86 1086.53 1088.16 1103.25 1108.81 1134.36 1168.97 1192.22 1196.29 1209.30 1217.04 1224.05 1245.62 1253.17 1258.28 1270.73 1288.85 1291.38 1327.96 1340.05 1347.63 1351.10 1373.43 1402.24 1416.28 1437.69 1438.84 1458.27 1467.62 1480.66 1503.40 1511.45 1515.79 1520.32 1521.97 1536.99 1541.53 1568.28 1571.93 1574.71 1593.25 1596.84 1598.94 1609.38 1610.81 1627.90 1631.00 1638.31 1646.06 1656.45 1664.37 1666.72 1680.36 1690.83 1694.41 1696.25 1701.89 1702.07 1725.03 1729.43 1750.74 1754.63 1763.50 1786.39 1795.58 1796.75 1819.11 1837.47 1847.33 1851.99 1861.18 1862.83 1869.21 1878.82 1884.09 1887.60 1897.40 1899.47 1911.53 1923.50 1932.50 1938.44 1943.86 1953.99 1959.04 1961.62 1970.94 1975.75 1981.17 1986.38 1990.52 1994.82 2000.44 2007.59 2014.15 2015.11 2020.36 2023.95 2031.16 2042.99 2053.41 2055.08 2056.78 2063.79 2072.69 2079.20 2085.48 2086.25 2094.46 2106.07 2118.02 2145.72 2149.45 2150.18 2151.19 2167.60 2175.56 2180.28 2185.52 2186.23 2186.65 2200.44 2451.51 2575.08 2596.67 2620.47 2650.87 4360.77 4363.06 4369.60 4380.40 4385.62 4392.63 4398.54 4405.08 4412.80 4422.82 4425.95 4428.97 4432.29 4441.85 4442.60 4451.96 4465.34 4466.56 4469.23 4523.75 4539.94 4543.42 4557.20 4559.54 4566.21 4599.26 4603.01 4653.31 5095.14 5106.25 5196.27 5236.75 5239.44 5283.84 5295.18 5333.93 5352.73 5362.78 Zero-point correction= 0.703896 (Hartree/Particle) Thermal correction to Energy= 0.753852 Thermal correction to Enthalpy= 0.754796 Thermal correction to Gibbs Free Energy= 0.614936 Sum of electronic and zero-point Energies= -2856.266070 Sum of electronic and thermal Energies= -2856.216114 Sum of electronic and thermal Enthalpies= -2856.215170 Sum of electronic and thermal Free Energies= -2856.355029 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 473.049 188.136 294.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.709 Rotational 0.889 2.981 39.752 Vibrational 471.272 182.174 208.899 Vibration 1 0.593 1.987 8.890 Vibration 2 0.593 1.987 7.444 Vibration 3 0.593 1.986 7.003 Vibration 4 0.593 1.986 6.796 Vibration 5 0.593 1.985 6.362 Vibration 6 0.593 1.984 5.999 Vibration 7 0.594 1.983 5.617 Vibration 8 0.594 1.982 5.516 Vibration 9 0.594 1.981 5.288 Vibration 10 0.595 1.980 5.137 Vibration 11 0.596 1.977 4.768 Vibration 12 0.597 1.974 4.482 Vibration 13 0.597 1.971 4.289 Vibration 14 0.598 1.968 4.131 Vibration 15 0.599 1.965 3.977 Vibration 16 0.601 1.960 3.777 Vibration 17 0.602 1.955 3.635 Vibration 18 0.604 1.949 3.444 Vibration 19 0.604 1.948 3.426 Vibration 20 0.606 1.941 3.267 Vibration 21 0.608 1.936 3.167 Vibration 22 0.608 1.936 3.154 Vibration 23 0.611 1.926 2.995 Vibration 24 0.612 1.922 2.933 Vibration 25 0.613 1.921 2.904 Vibration 26 0.614 1.917 2.860 Vibration 27 0.616 1.910 2.757 Vibration 28 0.620 1.897 2.605 Vibration 29 0.623 1.887 2.503 Vibration 30 0.625 1.881 2.452 Vibration 31 0.626 1.876 2.410 Vibration 32 0.629 1.869 2.348 Vibration 33 0.630 1.865 2.310 Vibration 34 0.633 1.854 2.229 Vibration 35 0.635 1.849 2.196 Vibration 36 0.641 1.829 2.067 Vibration 37 0.644 1.821 2.016 Vibration 38 0.645 1.819 2.004 Vibration 39 0.649 1.805 1.931 Vibration 40 0.652 1.795 1.880 Vibration 41 0.655 1.787 1.838 Vibration 42 0.667 1.749 1.676 Vibration 43 0.669 1.742 1.648 Vibration 44 0.675 1.726 1.586 Vibration 45 0.676 1.722 1.571 Vibration 46 0.681 1.709 1.528 Vibration 47 0.685 1.696 1.485 Vibration 48 0.688 1.686 1.454 Vibration 49 0.696 1.663 1.385 Vibration 50 0.698 1.656 1.367 Vibration 51 0.704 1.640 1.322 Vibration 52 0.707 1.631 1.300 Vibration 53 0.710 1.624 1.282 Vibration 54 0.712 1.617 1.262 Vibration 55 0.720 1.596 1.213 Vibration 56 0.726 1.578 1.171 Vibration 57 0.735 1.553 1.119 Vibration 58 0.747 1.520 1.054 Vibration 59 0.748 1.518 1.048 Vibration 60 0.753 1.505 1.025 Vibration 61 0.764 1.476 0.974 Vibration 62 0.773 1.452 0.933 Vibration 63 0.778 1.438 0.910 Vibration 64 0.781 1.431 0.898 Vibration 65 0.786 1.419 0.880 Vibration 66 0.804 1.373 0.812 Vibration 67 0.806 1.367 0.805 Vibration 68 0.812 1.354 0.786 Vibration 69 0.822 1.329 0.753 Vibration 70 0.838 1.291 0.705 Vibration 71 0.846 1.271 0.683 Vibration 72 0.849 1.266 0.676 Vibration 73 0.854 1.252 0.661 Vibration 74 0.859 1.243 0.650 Vibration 75 0.861 1.238 0.645 Vibration 76 0.867 1.224 0.629 Vibration 77 0.877 1.201 0.605 Vibration 78 0.883 1.188 0.592 Vibration 79 0.891 1.170 0.574 Vibration 80 0.906 1.138 0.542 Vibration 81 0.909 1.132 0.537 Vibration 82 0.926 1.097 0.505 Vibration 83 0.940 1.068 0.480 Vibration 84 0.948 1.053 0.467 Vibration 85 0.963 1.022 0.442 Vibration 86 0.968 1.012 0.434 Vibration 87 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.141131-282 -282.850378 -651.287064 Total V=0 0.828784D+41 40.918442 94.218194 Vib (Bot) 0.162115-299 -299.790177 -690.292393 Vib (Bot) 1 0.322530D+02 1.508570 3.473610 Vib (Bot) 2 0.155768D+02 1.192480 2.745786 Vib (Bot) 3 0.124749D+02 1.096038 2.523721 Vib (Bot) 4 0.112380D+02 1.050690 2.419303 Vib (Bot) 5 0.903095D+01 0.955733 2.200658 Vib (Bot) 6 0.751900D+01 0.876160 2.017433 Vib (Bot) 7 0.620028D+01 0.792411 1.824594 Vib (Bot) 8 0.588923D+01 0.770058 1.773125 Vib (Bot) 9 0.524856D+01 0.720040 1.657954 Vib (Bot) 10 0.486258D+01 0.686867 1.581569 Vib (Bot) 11 0.403118D+01 0.605432 1.394058 Vib (Bot) 12 0.348534D+01 0.542245 1.248566 Vib (Bot) 13 0.315811D+01 0.499428 1.149975 Vib (Bot) 14 0.291239D+01 0.464249 1.068973 Vib (Bot) 15 0.269073D+01 0.429869 0.989811 Vib (Bot) 16 0.242661D+01 0.385001 0.886497 Vib (Bot) 17 0.225452D+01 0.353054 0.812937 Vib (Bot) 18 0.204089D+01 0.309820 0.713387 Vib (Bot) 19 0.202157D+01 0.305690 0.703877 Vib (Bot) 20 0.186042D+01 0.269612 0.620804 Vib (Bot) 21 0.176399D+01 0.246497 0.567581 Vib (Bot) 22 0.175231D+01 0.243611 0.560935 Vib (Bot) 23 0.161018D+01 0.206875 0.476347 Vib (Bot) 24 0.155718D+01 0.192340 0.442879 Vib (Bot) 25 0.153353D+01 0.185693 0.427574 Vib (Bot) 26 0.149703D+01 0.175231 0.403484 Vib (Bot) 27 0.141615D+01 0.151110 0.347944 Vib (Bot) 28 0.130297D+01 0.114935 0.264647 Vib (Bot) 29 0.123086D+01 0.090208 0.207713 Vib (Bot) 30 0.119622D+01 0.077810 0.179164 Vib (Bot) 31 0.116831D+01 0.067557 0.155557 Vib (Bot) 32 0.112827D+01 0.052415 0.120689 Vib (Bot) 33 0.110443D+01 0.043139 0.099331 Vib (Bot) 34 0.105393D+01 0.022811 0.052524 Vib (Bot) 35 0.103422D+01 0.014614 0.033651 Vib (Bot) 36 0.958703D+00 -0.018316 -0.042174 Vib (Bot) 37 0.930326D+00 -0.031365 -0.072220 Vib (Bot) 38 0.923711D+00 -0.034464 -0.079356 Vib (Bot) 39 0.884032D+00 -0.053532 -0.123263 Vib (Bot) 40 0.856937D+00 -0.067051 -0.154390 Vib (Bot) 41 0.835166D+00 -0.078227 -0.180124 Vib (Bot) 42 0.753990D+00 -0.122634 -0.282376 Vib (Bot) 43 0.740306D+00 -0.130589 -0.300692 Vib (Bot) 44 0.710971D+00 -0.148148 -0.341124 Vib (Bot) 45 0.704172D+00 -0.152321 -0.350732 Vib (Bot) 46 0.683830D+00 -0.165052 -0.380046 Vib (Bot) 47 0.664320D+00 -0.177623 -0.408991 Vib (Bot) 48 0.650560D+00 -0.186712 -0.429921 Vib (Bot) 49 0.619961D+00 -0.207636 -0.478099 Vib (Bot) 50 0.612194D+00 -0.213111 -0.490706 Vib (Bot) 51 0.592366D+00 -0.227410 -0.523631 Vib (Bot) 52 0.582967D+00 -0.234356 -0.539625 Vib (Bot) 53 0.575464D+00 -0.239982 -0.552578 Vib (Bot) 54 0.567193D+00 -0.246269 -0.567056 Vib (Bot) 55 0.546351D+00 -0.262528 -0.604493 Vib (Bot) 56 0.529284D+00 -0.276311 -0.636229 Vib (Bot) 57 0.507914D+00 -0.294210 -0.677444 Vib (Bot) 58 0.481553D+00 -0.317356 -0.730739 Vib (Bot) 59 0.479400D+00 -0.319302 -0.735220 Vib (Bot) 60 0.470215D+00 -0.327704 -0.754566 Vib (Bot) 61 0.449877D+00 -0.346907 -0.798782 Vib (Bot) 62 0.433824D+00 -0.362686 -0.835116 Vib (Bot) 63 0.424919D+00 -0.371694 -0.855856 Vib (Bot) 64 0.420519D+00 -0.376214 -0.866265 Vib (Bot) 65 0.413619D+00 -0.383400 -0.882810 Vib (Bot) 66 0.387410D+00 -0.411829 -0.948271 Vib (Bot) 67 0.384486D+00 -0.415119 -0.955847 Vib (Bot) 68 0.377391D+00 -0.423209 -0.974474 Vib (Bot) 69 0.364689D+00 -0.438077 -1.008710 Vib (Bot) 70 0.346674D+00 -0.460079 -1.059371 Vib (Bot) 71 0.337998D+00 -0.471086 -1.084714 Vib (Bot) 72 0.335553D+00 -0.474238 -1.091974 Vib (Bot) 73 0.329653D+00 -0.481943 -1.109715 Vib (Bot) 74 0.325530D+00 -0.487409 -1.122301 Vib (Bot) 75 0.323655D+00 -0.489918 -1.128078 Vib (Bot) 76 0.317767D+00 -0.497892 -1.146438 Vib (Bot) 77 0.308683D+00 -0.510487 -1.175440 Vib (Bot) 78 0.303482D+00 -0.517867 -1.192434 Vib (Bot) 79 0.296625D+00 -0.527793 -1.215288 Vib (Bot) 80 0.284546D+00 -0.545847 -1.256859 Vib (Bot) 81 0.282593D+00 -0.548838 -1.263747 Vib (Bot) 82 0.270275D+00 -0.568194 -1.308315 Vib (Bot) 83 0.260516D+00 -0.584165 -1.345089 Vib (Bot) 84 0.255514D+00 -0.592586 -1.364479 Vib (Bot) 85 0.245888D+00 -0.609263 -1.402879 Vib (Bot) 86 0.242666D+00 -0.614991 -1.416070 Vib (Bot) 87 0.236773D+00 -0.625668 -1.440653 Vib (V=0) 0.952013D+24 23.978643 55.212865 Vib (V=0) 1 0.327568D+02 1.515302 3.489112 Vib (V=0) 2 0.160849D+02 1.206418 2.777879 Vib (V=0) 3 0.129849D+02 1.113440 2.563791 Vib (V=0) 4 0.117491D+02 1.070006 2.463780 Vib (V=0) 5 0.954478D+01 0.979766 2.255994 Vib (V=0) 6 0.803561D+01 0.905019 2.083882 Vib (V=0) 7 0.672040D+01 0.827395 1.905148 Vib (V=0) 8 0.641041D+01 0.806886 1.857924 Vib (V=0) 9 0.577232D+01 0.761351 1.753075 Vib (V=0) 10 0.538822D+01 0.731445 1.684215 Vib (V=0) 11 0.456207D+01 0.659162 1.517776 Vib (V=0) 12 0.402102D+01 0.604337 1.391536 Vib (V=0) 13 0.369745D+01 0.567902 1.307643 Vib (V=0) 14 0.345499D+01 0.538447 1.239821 Vib (V=0) 15 0.323679D+01 0.510114 1.174581 Vib (V=0) 16 0.297759D+01 0.473865 1.091115 Vib (V=0) 17 0.280930D+01 0.448598 1.032935 Vib (V=0) 18 0.260125D+01 0.415182 0.955991 Vib (V=0) 19 0.258249D+01 0.412039 0.948754 Vib (V=0) 20 0.242644D+01 0.384970 0.886426 Vib (V=0) 21 0.233349D+01 0.368005 0.847364 Vib (V=0) 22 0.232225D+01 0.365909 0.842536 Vib (V=0) 23 0.218603D+01 0.339655 0.782085 Vib (V=0) 24 0.213549D+01 0.329497 0.758695 Vib (V=0) 25 0.211299D+01 0.324897 0.748102 Vib (V=0) 26 0.207832D+01 0.317713 0.731561 Vib (V=0) 27 0.200183D+01 0.301427 0.694061 Vib (V=0) 28 0.189561D+01 0.277750 0.639542 Vib (V=0) 29 0.182854D+01 0.262104 0.603517 Vib (V=0) 30 0.179651D+01 0.254429 0.585845 Vib (V=0) 31 0.177080D+01 0.248171 0.571434 Vib (V=0) 32 0.173410D+01 0.239074 0.550489 Vib (V=0) 33 0.171234D+01 0.233590 0.537861 Vib (V=0) 34 0.166652D+01 0.221810 0.510736 Vib (V=0) 35 0.164875D+01 0.217154 0.500015 Vib (V=0) 36 0.158125D+01 0.199002 0.458218 Vib (V=0) 37 0.155618D+01 0.192059 0.442231 Vib (V=0) 38 0.155035D+01 0.190431 0.438483 Vib (V=0) 39 0.151563D+01 0.180594 0.415834 Vib (V=0) 40 0.149214D+01 0.173810 0.400211 Vib (V=0) 41 0.147340D+01 0.168320 0.387571 Vib (V=0) 42 0.140471D+01 0.147587 0.339831 Vib (V=0) 43 0.139334D+01 0.144056 0.331702 Vib (V=0) 44 0.136918D+01 0.136462 0.314214 Vib (V=0) 45 0.136363D+01 0.134697 0.310151 Vib (V=0) 46 0.134713D+01 0.129408 0.297974 Vib (V=0) 47 0.133146D+01 0.124327 0.286274 Vib (V=0) 48 0.132051D+01 0.120740 0.278014 Vib (V=0) 49 0.129646D+01 0.112760 0.259639 Vib (V=0) 50 0.129043D+01 0.110735 0.254976 Vib (V=0) 51 0.127518D+01 0.105570 0.243084 Vib (V=0) 52 0.126802D+01 0.103125 0.237454 Vib (V=0) 53 0.126234D+01 0.101176 0.232965 Vib (V=0) 54 0.125611D+01 0.099029 0.228023 Vib (V=0) 55 0.124061D+01 0.093635 0.215601 Vib (V=0) 56 0.122811D+01 0.089237 0.205475 Vib (V=0) 57 0.121272D+01 0.083762 0.192870 Vib (V=0) 58 0.119419D+01 0.077072 0.177464 Vib (V=0) 59 0.119269D+01 0.076529 0.176214 Vib (V=0) 60 0.118637D+01 0.074220 0.170897 Vib (V=0) 61 0.117260D+01 0.069149 0.159222 Vib (V=0) 62 0.116197D+01 0.065195 0.150116 Vib (V=0) 63 0.115617D+01 0.063021 0.145111 Vib (V=0) 64 0.115333D+01 0.061952 0.142651 Vib (V=0) 65 0.114891D+01 0.060285 0.138811 Vib (V=0) 66 0.113252D+01 0.054047 0.124449 Vib (V=0) 67 0.113074D+01 0.053362 0.122870 Vib (V=0) 68 0.112644D+01 0.051707 0.119060 Vib (V=0) 69 0.111887D+01 0.048779 0.112318 Vib (V=0) 70 0.110843D+01 0.044707 0.102941 Vib (V=0) 71 0.110353D+01 0.042782 0.098510 Vib (V=0) 72 0.110216D+01 0.042244 0.097271 Vib (V=0) 73 0.109889D+01 0.040955 0.094302 Vib (V=0) 74 0.109663D+01 0.040061 0.092244 Vib (V=0) 75 0.109561D+01 0.039656 0.091312 Vib (V=0) 76 0.109243D+01 0.038394 0.088406 Vib (V=0) 77 0.108761D+01 0.036473 0.083983 Vib (V=0) 78 0.108489D+01 0.035387 0.081482 Vib (V=0) 79 0.108137D+01 0.033973 0.078225 Vib (V=0) 80 0.107530D+01 0.031528 0.072597 Vib (V=0) 81 0.107433D+01 0.031139 0.071700 Vib (V=0) 82 0.106837D+01 0.028723 0.066138 Vib (V=0) 83 0.106380D+01 0.026859 0.061846 Vib (V=0) 84 0.106150D+01 0.025922 0.059687 Vib (V=0) 85 0.105719D+01 0.024153 0.055615 Vib (V=0) 86 0.105578D+01 0.023572 0.054276 Vib (V=0) 87 0.105323D+01 0.022523 0.051860 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.801155D+09 8.903717 20.501565 Rotational 0.108663D+09 8.036082 18.503763 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005273 0.000009646 -0.000004950 2 6 -0.000011852 0.000008332 -0.000001719 3 6 0.000004522 0.000001037 -0.000003582 4 6 0.000004267 0.000004519 0.000008534 5 6 -0.000002017 -0.000009251 -0.000002648 6 1 0.000000208 -0.000003416 -0.000002348 7 1 0.000001251 -0.000000252 -0.000001097 8 1 0.000000382 -0.000000001 -0.000000382 9 1 0.000002586 -0.000000001 0.000000478 10 8 -0.000000978 -0.000010944 -0.000001893 11 8 0.000012528 -0.000003933 0.000001147 12 8 -0.000003724 0.000001024 0.000000738 13 1 -0.000000745 -0.000000692 0.000001584 14 8 -0.000003856 -0.000005001 -0.000000967 15 1 0.000000975 -0.000000596 -0.000001581 16 6 -0.000003298 0.000006514 -0.000004509 17 8 0.000001769 -0.000002194 -0.000006694 18 8 -0.000000431 -0.000002476 0.000003476 19 6 0.000000532 -0.000005814 0.000006957 20 1 -0.000000937 -0.000000149 -0.000001894 21 1 -0.000000128 -0.000000944 -0.000002142 22 1 0.000000004 0.000000341 -0.000001901 23 6 0.000004689 0.000002871 0.000001304 24 6 0.000001641 -0.000004091 -0.000004751 25 6 -0.000004807 0.000001612 0.000002472 26 6 0.000005759 0.000008830 0.000004693 27 6 -0.000008562 -0.000010780 -0.000010214 28 1 -0.000002302 -0.000000796 0.000000526 29 1 0.000000712 0.000000760 -0.000001143 30 1 -0.000000983 -0.000002746 0.000000204 31 1 0.000000450 0.000000124 -0.000000441 32 1 0.000001278 0.000000110 0.000000239 33 8 0.000000001 0.000000701 0.000001240 34 8 0.000005025 0.000003276 -0.000002338 35 8 -0.000001938 0.000002117 -0.000002189 36 1 0.000000401 -0.000001760 0.000000188 37 8 -0.000001224 -0.000003064 0.000001403 38 1 -0.000002489 0.000001132 0.000000710 39 6 0.000006931 -0.000003830 0.000004317 40 8 -0.000004170 -0.000000046 0.000001300 41 8 -0.000002944 -0.000000100 -0.000004265 42 6 -0.000002174 0.000005778 0.000001723 43 6 0.000007192 -0.000002761 -0.000001579 44 6 -0.000000662 -0.000001538 0.000004892 45 6 0.000002076 0.000004726 0.000000393 46 6 -0.000004422 -0.000007627 0.000004952 47 1 0.000000122 0.000000556 -0.000000745 48 1 -0.000000930 0.000000757 -0.000000551 49 1 0.000000687 -0.000000096 -0.000001320 50 1 0.000000438 0.000001293 -0.000000917 51 1 -0.000000632 0.000001261 0.000000634 52 8 -0.000002632 -0.000000080 0.000000262 53 8 -0.000004664 0.000006363 -0.000002610 54 8 0.000003230 -0.000000184 -0.000002982 55 1 -0.000001802 -0.000001332 0.000000540 56 8 -0.000002186 -0.000002469 -0.000002966 57 1 -0.000000831 -0.000000523 0.000001086 58 6 -0.000000928 0.000001281 -0.000002621 59 8 0.000000730 -0.000002084 0.000002078 60 8 -0.000000893 -0.000001189 0.000001899 61 6 -0.000000674 0.000001596 0.000001098 62 1 0.000000876 0.000000454 0.000000813 63 1 0.000000787 -0.000000023 0.000000463 64 1 0.000000282 0.000000756 0.000000406 65 6 0.000000263 -0.000005219 0.000000239 66 6 0.000004088 0.000007256 -0.000001391 67 6 -0.000003972 -0.000008477 0.000009331 68 6 0.000004547 0.000001668 -0.000006691 69 6 -0.000000617 -0.000003425 0.000003942 70 1 -0.000000681 0.000001464 0.000001440 71 1 0.000000949 0.000002469 -0.000001162 72 1 -0.000000033 0.000001886 0.000001349 73 1 -0.000000091 0.000001744 0.000000221 74 1 -0.000001758 0.000000147 0.000001290 75 8 -0.000002294 0.000003433 -0.000002952 76 8 0.000003762 0.000003528 -0.000001868 77 1 -0.000001878 -0.000003144 0.000006536 78 8 -0.000001569 0.000007767 -0.000000808 79 1 0.000000519 -0.000000076 -0.000001053 80 8 -0.000002280 0.000000313 0.000006933 81 1 -0.000000124 0.000000070 -0.000000566 82 6 0.000007000 0.000004214 -0.000001055 83 8 -0.000003935 -0.000001266 0.000001577 84 8 -0.000001543 -0.000000790 0.000000193 85 1 0.000001650 0.000000708 -0.000000344 86 6 0.000001102 0.000000606 0.000001232 87 1 -0.000000159 0.000000535 0.000000579 88 1 -0.000000308 -0.000000319 -0.000000080 89 1 0.000000568 -0.000000077 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012528 RMS 0.000003428 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Mar 27 16:25:02 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000010613 RMS 0.000001685 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00135 0.00152 0.00194 0.00228 0.00230 Eigenvalues --- 0.00243 0.00281 0.00323 0.00336 0.00373 Eigenvalues --- 0.00432 0.00443 0.00456 0.00461 0.00542 Eigenvalues --- 0.00611 0.00654 0.00694 0.00707 0.00870 Eigenvalues --- 0.00931 0.00963 0.01027 0.01067 0.01181 Eigenvalues --- 0.01298 0.01333 0.01357 0.01570 0.01625 Eigenvalues --- 0.01663 0.01730 0.01793 0.02205 0.02251 Eigenvalues --- 0.02305 0.02390 0.02537 0.02872 0.02978 Eigenvalues --- 0.03258 0.03399 0.03529 0.03653 0.03723 Eigenvalues --- 0.03845 0.04197 0.04243 0.04500 0.04505 Eigenvalues --- 0.04614 0.04759 0.04841 0.04945 0.05038 Eigenvalues --- 0.05058 0.05073 0.05178 0.05325 0.05336 Eigenvalues --- 0.05429 0.05507 0.05541 0.05637 0.05753 Eigenvalues --- 0.05858 0.05992 0.06073 0.06105 0.06191 Eigenvalues --- 0.06221 0.06363 0.06386 0.06460 0.06466 Eigenvalues --- 0.06570 0.06627 0.06828 0.06899 0.06953 Eigenvalues --- 0.07030 0.07057 0.07235 0.07275 0.07302 Eigenvalues --- 0.07423 0.07677 0.07847 0.07926 0.08109 Eigenvalues --- 0.08322 0.08575 0.08583 0.08588 0.08665 Eigenvalues --- 0.08772 0.08809 0.08863 0.09070 0.09293 Eigenvalues --- 0.09634 0.09810 0.10279 0.10328 0.11021 Eigenvalues --- 0.11188 0.11492 0.12395 0.12665 0.12685 Eigenvalues --- 0.13106 0.13133 0.13162 0.13672 0.14051 Eigenvalues --- 0.15270 0.15605 0.15757 0.16189 0.16479 Eigenvalues --- 0.16669 0.16758 0.17034 0.17348 0.17486 Eigenvalues --- 0.17575 0.17789 0.18040 0.18388 0.18577 Eigenvalues --- 0.18749 0.18808 0.18812 0.18851 0.18920 Eigenvalues --- 0.19007 0.19054 0.19109 0.19277 0.19370 Eigenvalues --- 0.19499 0.19577 0.19666 0.19876 0.19952 Eigenvalues --- 0.20165 0.20267 0.20383 0.20539 0.20956 Eigenvalues --- 0.21224 0.21282 0.21345 0.21714 0.22292 Eigenvalues --- 0.22359 0.22522 0.22670 0.23011 0.23356 Eigenvalues --- 0.23724 0.23841 0.24061 0.24096 0.24284 Eigenvalues --- 0.24324 0.24436 0.24836 0.24923 0.25198 Eigenvalues --- 0.25388 0.25664 0.26544 0.27127 0.27250 Eigenvalues --- 0.27747 0.27932 0.28710 0.28792 0.29585 Eigenvalues --- 0.30106 0.30979 0.31161 0.31430 0.31760 Eigenvalues --- 0.32129 0.32234 0.32350 0.32383 0.32418 Eigenvalues --- 0.32581 0.32886 0.33011 0.33146 0.33175 Eigenvalues --- 0.33451 0.33502 0.33569 0.33672 0.33700 Eigenvalues --- 0.33871 0.33890 0.34083 0.34127 0.34360 Eigenvalues --- 0.34392 0.34408 0.34566 0.34650 0.34696 Eigenvalues --- 0.34789 0.35312 0.35403 0.35612 0.35785 Eigenvalues --- 0.36064 0.36220 0.36287 0.36369 0.36819 Eigenvalues --- 0.36851 0.37031 0.37044 0.37300 0.37757 Eigenvalues --- 0.38066 0.38360 0.38436 0.39324 0.39452 Eigenvalues --- 0.40243 0.40377 0.40453 0.41408 0.41952 Eigenvalues --- 0.42066 0.43422 0.44688 0.45180 0.45985 Eigenvalues --- 0.47065 0.47211 0.47332 0.47622 0.48374 Eigenvalues --- 0.48640 0.49203 0.49514 0.49842 0.49854 Eigenvalues --- 0.50200 0.52346 0.55831 0.56138 0.59286 Eigenvalues --- 0.66817 0.68410 0.85375 0.87131 0.88272 Eigenvalues --- 0.89079 Angle between quadratic step and forces= 75.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046084 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.43D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53573 0.00000 0.00000 -0.00001 -0.00001 2.53572 R2 2.61249 0.00001 0.00000 0.00002 0.00002 2.61251 R3 2.84525 0.00000 0.00000 0.00000 0.00000 2.84525 R4 2.89556 0.00000 0.00000 0.00000 0.00000 2.89556 R5 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R6 2.70530 0.00001 0.00000 0.00003 0.00003 2.70533 R7 2.66605 -0.00001 0.00000 -0.00004 -0.00004 2.66601 R8 2.91333 0.00000 0.00000 -0.00002 -0.00002 2.91331 R9 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 R10 2.64722 0.00001 0.00000 0.00002 0.00002 2.64724 R11 2.85413 0.00000 0.00000 0.00001 0.00001 2.85415 R12 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 R13 2.68414 -0.00001 0.00000 -0.00002 -0.00002 2.68412 R14 2.04941 0.00000 0.00000 0.00000 0.00000 2.04942 R15 2.70214 0.00001 0.00000 0.00003 0.00003 2.70217 R16 1.84661 0.00000 0.00000 0.00000 0.00000 1.84661 R17 1.83556 0.00000 0.00000 0.00000 0.00000 1.83556 R18 2.55313 0.00001 0.00000 0.00001 0.00001 2.55314 R19 2.28561 0.00000 0.00000 -0.00001 -0.00001 2.28560 R20 2.71325 0.00001 0.00000 0.00002 0.00002 2.71327 R21 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R22 2.06632 0.00000 0.00000 0.00000 0.00000 2.06632 R23 2.06262 0.00000 0.00000 -0.00001 -0.00001 2.06261 R24 2.90605 0.00000 0.00000 -0.00002 -0.00002 2.90603 R25 2.07415 0.00000 0.00000 0.00001 0.00001 2.07416 R26 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R27 2.89671 0.00000 0.00000 -0.00001 -0.00001 2.89670 R28 2.92097 0.00000 0.00000 -0.00001 -0.00001 2.92096 R29 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R30 2.65875 0.00000 0.00000 0.00002 0.00002 2.65877 R31 2.71265 0.00000 0.00000 -0.00002 -0.00002 2.71264 R32 2.89943 0.00000 0.00000 0.00002 0.00002 2.89945 R33 2.07587 0.00000 0.00000 0.00000 0.00000 2.07587 R34 2.67831 0.00000 0.00000 -0.00001 -0.00001 2.67830 R35 2.95472 -0.00001 0.00000 -0.00004 -0.00004 2.95468 R36 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R37 2.67231 0.00000 0.00000 -0.00001 -0.00001 2.67230 R38 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R39 2.70515 0.00001 0.00000 0.00003 0.00003 2.70518 R40 1.85324 0.00000 0.00000 0.00000 0.00000 1.85324 R41 1.83833 0.00000 0.00000 0.00000 0.00000 1.83833 R42 2.51355 0.00000 0.00000 0.00001 0.00001 2.51356 R43 2.29350 -0.00001 0.00000 -0.00001 -0.00001 2.29349 R44 1.86025 0.00000 0.00000 0.00000 0.00000 1.86025 R45 2.89819 0.00000 0.00000 0.00002 0.00002 2.89820 R46 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 R47 2.69848 0.00000 0.00000 0.00000 0.00000 2.69848 R48 2.87525 0.00000 0.00000 -0.00001 -0.00001 2.87524 R49 2.93523 0.00000 0.00000 0.00002 0.00002 2.93525 R50 2.06669 0.00000 0.00000 -0.00001 -0.00001 2.06669 R51 2.69237 0.00000 0.00000 -0.00001 -0.00001 2.69236 R52 2.65490 0.00000 0.00000 0.00002 0.00002 2.65493 R53 2.90568 0.00000 0.00000 0.00000 0.00000 2.90567 R54 2.07543 0.00000 0.00000 0.00000 0.00000 2.07544 R55 2.67504 0.00000 0.00000 -0.00002 -0.00002 2.67502 R56 2.97521 0.00000 0.00000 -0.00003 -0.00003 2.97518 R57 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R58 2.70004 0.00000 0.00000 0.00001 0.00001 2.70006 R59 2.05598 0.00000 0.00000 0.00000 0.00000 2.05597 R60 2.70340 0.00000 0.00000 -0.00002 -0.00002 2.70338 R61 1.84284 0.00000 0.00000 0.00001 0.00001 1.84285 R62 1.84624 0.00000 0.00000 -0.00001 -0.00001 1.84623 R63 2.52213 0.00000 0.00000 -0.00001 -0.00001 2.52212 R64 2.29740 0.00000 0.00000 0.00000 0.00000 2.29740 R65 2.73108 0.00000 0.00000 0.00000 0.00000 2.73108 R66 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R67 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R68 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R69 2.95371 0.00000 0.00000 -0.00002 -0.00002 2.95370 R70 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R71 2.66548 0.00001 0.00000 0.00002 0.00002 2.66550 R72 2.91384 0.00000 0.00000 0.00000 0.00000 2.91385 R73 2.93428 0.00000 0.00000 -0.00005 -0.00005 2.93424 R74 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R75 2.73090 0.00000 0.00000 0.00001 0.00001 2.73091 R76 2.59802 0.00000 0.00000 0.00000 0.00000 2.59802 R77 2.90015 0.00000 0.00000 0.00002 0.00002 2.90017 R78 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 R79 2.69238 0.00001 0.00000 0.00003 0.00003 2.69241 R80 2.89662 0.00000 0.00000 0.00001 0.00001 2.89664 R81 2.07025 0.00000 0.00000 0.00000 0.00000 2.07025 R82 2.68032 -0.00001 0.00000 -0.00002 -0.00002 2.68031 R83 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R84 1.84291 -0.00001 0.00000 -0.00002 -0.00002 1.84289 R85 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 R86 1.84933 0.00000 0.00000 -0.00001 -0.00001 1.84932 R87 2.52311 0.00000 0.00000 -0.00001 -0.00001 2.52310 R88 2.30054 0.00000 0.00000 0.00001 0.00001 2.30054 R89 2.72366 0.00000 0.00000 0.00000 0.00000 2.72367 R90 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R91 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R92 2.05856 0.00000 0.00000 0.00000 0.00000 2.05855 A1 2.16163 0.00000 0.00000 0.00000 0.00000 2.16162 A2 2.11017 0.00000 0.00000 -0.00001 -0.00001 2.11016 A3 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A4 1.93776 0.00000 0.00000 -0.00004 -0.00004 1.93772 A5 1.95453 0.00000 0.00000 0.00001 0.00001 1.95454 A6 1.88076 0.00000 0.00000 0.00003 0.00003 1.88079 A7 1.83412 0.00000 0.00000 -0.00001 -0.00001 1.83411 A8 1.92916 0.00000 0.00000 0.00002 0.00002 1.92918 A9 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A10 1.90340 0.00000 0.00000 0.00003 0.00003 1.90343 A11 1.85844 0.00000 0.00000 -0.00003 -0.00003 1.85841 A12 1.95236 0.00000 0.00000 -0.00001 -0.00001 1.95235 A13 1.87708 0.00000 0.00000 0.00000 0.00000 1.87709 A14 2.01038 0.00000 0.00000 -0.00001 -0.00001 2.01037 A15 1.85393 0.00000 0.00000 0.00002 0.00002 1.85395 A16 1.90427 0.00000 0.00000 0.00000 0.00000 1.90426 A17 1.89706 0.00000 0.00000 0.00001 0.00001 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STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 15 hours 14 minutes 37.9 seconds. File lengths (MBytes): RWF= 7082 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 27 16:25:02 2014.