Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88821.inp -scrdir=/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 88822. 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 23-Oct-2014 ****************************************** %rwf=B3LYP_631g2_Opt_S0_NoSymm_input0818-190059.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 Oct 23 10:58:09 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ------------------------------------------------------ input0818.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -2.65701 -0.73921 2.39701 6 -3.92863 -1.13573 0.39578 6 -4.9056 -0.05821 0.95551 6 -5.09303 -0.31643 2.47795 6 -3.73377 -0.38984 3.11945 1 -5.88128 -0.12949 0.41812 1 -5.66938 0.52561 2.93552 1 -3.63334 -0.0584 4.16367 1 -4.40688 -2.14118 0.32099 8 -2.70656 -1.25415 1.11926 8 -3.26723 -0.69834 -0.76501 8 -4.37086 1.24841 0.84407 1 -4.47785 1.51228 -0.06098 8 -5.8289 -1.51486 2.59992 1 -5.91721 -1.68997 3.52717 6 -1.22586 -0.61639 2.82849 8 -0.7207 0.41992 3.56982 8 -0.29575 -1.32477 2.50779 6 -1.55417 1.44149 4.06442 1 -2.3388 1.04406 4.72541 1 -0.85728 2.06467 4.63149 1 -2.02242 2.02621 3.26273 6 -2.99602 -0.07837 -3.00382 6 -1.07556 -1.10397 -2.05311 6 -1.50459 -2.50456 -2.55307 6 -3.07402 -2.5188 -2.51746 6 -3.66049 -1.13564 -2.06838 1 -3.13896 -0.37461 -4.07287 1 -1.08897 -3.26864 -1.84823 1 -3.47706 -2.72694 -3.54164 1 -4.77043 -1.13708 -2.15638 1 -1.40971 -1.06595 -0.97381 8 -1.58706 -0.01289 -2.80028 8 0.2609 -0.77747 -1.91674 8 -1.0731 -2.80742 -3.85435 1 -0.1147 -2.84818 -3.80592 8 -3.56724 -3.48625 -1.62225 1 -3.31707 -4.33338 -1.96708 6 -3.56102 1.33015 -2.77872 8 -4.63519 1.58179 -3.57083 8 -3.18336 2.1906 -2.00355 6 1.78604 0.91364 -2.65097 6 2.65035 -0.35201 -0.79732 6 3.20533 -1.37164 -1.84436 6 2.25193 -1.48675 -3.0842 6 1.10682 -0.43893 -3.0161 1 2.67147 1.07032 -3.31845 1 3.30132 -2.36098 -1.32962 1 2.83074 -1.3045 -4.02674 1 0.56304 -0.37287 -3.98794 1 1.80406 -0.81229 -0.21617 8 2.2576 0.91356 -1.30769 8 3.64275 0.14368 0.06651 8 4.4553 -0.99757 -2.37679 1 5.0717 -0.96817 -1.65674 8 1.63568 -2.75654 -3.17733 1 2.32765 -3.38626 -3.33305 6 0.8708 2.12689 -2.84333 8 1.06262 3.12948 -1.93021 8 0.06315 2.29498 -3.73197 6 0.20609 4.25618 -1.96491 1 0.4388 4.89708 -2.82164 1 -0.85851 3.9883 -1.98817 1 0.45761 4.76219 -1.02801 6 4.28518 -0.57772 2.32624 6 5.68641 1.35396 2.55506 6 4.6442 2.26463 1.83303 6 3.22136 1.64855 1.94812 6 3.25356 0.17336 1.44362 1 3.93224 -0.50494 3.38782 1 4.93892 2.37265 0.7614 1 2.85764 1.66507 3.00353 1 2.24154 -0.30044 1.56153 1 6.72969 1.59218 2.24322 8 5.59035 -0.01178 2.21545 8 5.48654 1.43212 3.93717 1 6.26393 1.10356 4.36887 8 4.7007 3.58988 2.28022 1 4.47435 3.60123 3.20283 8 2.24168 2.4183 1.30027 1 2.57272 2.64092 0.4355 6 4.44072 -2.06695 1.99668 8 5.22245 -2.72047 2.89704 8 3.92766 -2.6884 1.08696 6 5.46647 -4.10102 2.71482 1 5.97719 -4.30203 1.76729 1 6.12007 -4.33178 3.55996 1 4.54261 -4.68633 2.7712 6 -5.23986 2.86032 -3.53132 1 -4.53751 3.65027 -3.81713 1 -6.03354 2.76084 -4.27638 1 -5.66147 3.07367 -2.54333 19 -0.82005 1.50458 0.2604 Add virtual bond connecting atoms K93 and H32 Dist= 5.50D+00. NAtoms= 93 NQM= 93 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 90 IAtWgt= 1 12 16 16 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 1 1 1 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= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 IAtWgt= 1 1 39 AtmWgt= 1.0078250 1.0078250 38.9637079 NucSpn= 1 1 3 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 5.8500000 NMagM= 2.7928460 2.7928460 0.3914660 AtZNuc= 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 10:58:09 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) 1.3429 estimate D2E/DX2 ! ! R2 R(1,10) 1.3785 estimate D2E/DX2 ! ! R3 R(1,16) 1.4998 estimate D2E/DX2 ! ! R4 R(2,3) 1.5585 estimate D2E/DX2 ! ! R5 R(2,9) 1.1159 estimate D2E/DX2 ! ! R6 R(2,10) 1.4251 estimate D2E/DX2 ! ! R7 R(2,11) 1.4058 estimate D2E/DX2 ! ! R8 R(3,4) 1.5555 estimate D2E/DX2 ! ! R9 R(3,6) 1.1162 estimate D2E/DX2 ! ! R10 R(3,12) 1.4162 estimate D2E/DX2 ! ! R11 R(4,5) 1.5048 estimate D2E/DX2 ! ! R12 R(4,7) 1.1183 estimate D2E/DX2 ! ! R13 R(4,14) 1.4116 estimate D2E/DX2 ! ! R14 R(5,8) 1.1001 estimate D2E/DX2 ! ! R15 R(11,27) 1.4299 estimate D2E/DX2 ! ! R16 R(12,13) 0.9488 estimate D2E/DX2 ! ! R17 R(14,15) 0.9478 estimate D2E/DX2 ! ! R18 R(16,17) 1.3707 estimate D2E/DX2 ! ! R19 R(16,18) 1.2123 estimate D2E/DX2 ! ! R20 R(17,19) 1.4082 estimate D2E/DX2 ! ! R21 R(19,20) 1.1002 estimate D2E/DX2 ! ! R22 R(19,21) 1.0934 estimate D2E/DX2 ! ! R23 R(19,22) 1.0972 estimate D2E/DX2 ! ! R24 R(23,27) 1.5603 estimate D2E/DX2 ! ! R25 R(23,28) 1.1185 estimate D2E/DX2 ! ! R26 R(23,33) 1.4251 estimate D2E/DX2 ! ! R27 R(23,39) 1.5342 estimate D2E/DX2 ! ! R28 R(24,25) 1.5478 estimate D2E/DX2 ! ! R29 R(24,32) 1.1305 estimate D2E/DX2 ! ! R30 R(24,33) 1.4179 estimate D2E/DX2 ! ! R31 R(24,34) 1.3825 estimate D2E/DX2 ! ! R32 R(25,26) 1.5699 estimate D2E/DX2 ! ! R33 R(25,29) 1.1195 estimate D2E/DX2 ! ! R34 R(25,35) 1.404 estimate D2E/DX2 ! ! R35 R(26,27) 1.568 estimate D2E/DX2 ! ! R36 R(26,30) 1.1201 estimate D2E/DX2 ! ! R37 R(26,37) 1.4073 estimate D2E/DX2 ! ! R38 R(27,31) 1.1134 estimate D2E/DX2 ! ! R39 R(32,93) 2.9118 estimate D2E/DX2 ! ! R40 R(34,46) 1.4279 estimate D2E/DX2 ! ! R41 R(35,36) 0.9605 estimate D2E/DX2 ! ! R42 R(37,38) 0.9482 estimate D2E/DX2 ! ! R43 R(39,40) 1.3582 estimate D2E/DX2 ! ! R44 R(39,41) 1.2181 estimate D2E/DX2 ! ! R45 R(40,89) 1.4149 estimate D2E/DX2 ! ! R46 R(42,46) 1.557 estimate D2E/DX2 ! ! R47 R(42,47) 1.1198 estimate D2E/DX2 ! ! R48 R(42,52) 1.4237 estimate D2E/DX2 ! ! R49 R(42,58) 1.5319 estimate D2E/DX2 ! ! R50 R(43,44) 1.5633 estimate D2E/DX2 ! ! R51 R(43,51) 1.1251 estimate D2E/DX2 ! ! R52 R(43,52) 1.42 estimate D2E/DX2 ! ! R53 R(43,53) 1.406 estimate D2E/DX2 ! ! R54 R(44,45) 1.5683 estimate D2E/DX2 ! ! R55 R(44,48) 1.1194 estimate D2E/DX2 ! ! R56 R(44,54) 1.4092 estimate D2E/DX2 ! ! R57 R(45,46) 1.5537 estimate D2E/DX2 ! ! R58 R(45,49) 1.121 estimate D2E/DX2 ! ! R59 R(45,56) 1.4145 estimate D2E/DX2 ! ! R60 R(46,50) 1.1156 estimate D2E/DX2 ! ! R61 R(53,69) 1.4314 estimate D2E/DX2 ! ! R62 R(54,55) 0.9483 estimate D2E/DX2 ! ! R63 R(56,57) 0.9485 estimate D2E/DX2 ! ! R64 R(58,59) 1.3696 estimate D2E/DX2 ! ! R65 R(58,60) 1.2125 estimate D2E/DX2 ! ! R66 R(59,61) 1.4157 estimate D2E/DX2 ! ! R67 R(61,62) 1.0949 estimate D2E/DX2 ! ! R68 R(61,63) 1.098 estimate D2E/DX2 ! ! R69 R(61,64) 1.0941 estimate D2E/DX2 ! ! R70 R(65,69) 1.5516 estimate D2E/DX2 ! ! R71 R(65,70) 1.1211 estimate D2E/DX2 ! ! R72 R(65,75) 1.4269 estimate D2E/DX2 ! ! R73 R(65,82) 1.5332 estimate D2E/DX2 ! ! R74 R(66,67) 1.561 estimate D2E/DX2 ! ! R75 R(66,74) 1.1146 estimate D2E/DX2 ! ! R76 R(66,75) 1.4106 estimate D2E/DX2 ! ! R77 R(66,76) 1.3987 estimate D2E/DX2 ! ! R78 R(67,68) 1.5548 estimate D2E/DX2 ! ! R79 R(67,71) 1.1167 estimate D2E/DX2 ! ! R80 R(67,78) 1.3998 estimate D2E/DX2 ! ! R81 R(68,69) 1.5594 estimate D2E/DX2 ! ! R82 R(68,72) 1.1165 estimate D2E/DX2 ! ! R83 R(68,80) 1.4043 estimate D2E/DX2 ! ! R84 R(69,73) 1.1236 estimate D2E/DX2 ! ! R85 R(76,77) 0.948 estimate D2E/DX2 ! ! R86 R(78,79) 0.95 estimate D2E/DX2 ! ! R87 R(80,81) 0.9524 estimate D2E/DX2 ! ! R88 R(82,83) 1.3597 estimate D2E/DX2 ! ! R89 R(82,84) 1.2153 estimate D2E/DX2 ! ! R90 R(83,85) 1.4137 estimate D2E/DX2 ! ! R91 R(85,86) 1.095 estimate D2E/DX2 ! ! R92 R(85,87) 1.093 estimate D2E/DX2 ! ! R93 R(85,88) 1.0951 estimate D2E/DX2 ! ! R94 R(89,90) 1.095 estimate D2E/DX2 ! ! R95 R(89,91) 1.0931 estimate D2E/DX2 ! ! R96 R(89,92) 1.0952 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.5425 estimate D2E/DX2 ! ! A2 A(5,1,16) 126.0882 estimate D2E/DX2 ! ! A3 A(10,1,16) 109.3628 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.2327 estimate D2E/DX2 ! ! A5 A(3,2,10) 114.3737 estimate D2E/DX2 ! ! A6 A(3,2,11) 112.1102 estimate D2E/DX2 ! ! A7 A(9,2,10) 109.0666 estimate D2E/DX2 ! ! A8 A(9,2,11) 115.2545 estimate D2E/DX2 ! ! A9 A(10,2,11) 92.384 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.197 estimate D2E/DX2 ! ! A11 A(2,3,6) 109.3232 estimate D2E/DX2 ! ! A12 A(2,3,12) 111.897 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.8115 estimate D2E/DX2 ! ! A14 A(4,3,12) 106.0023 estimate D2E/DX2 ! ! A15 A(6,3,12) 110.5542 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.4509 estimate D2E/DX2 ! ! A17 A(3,4,7) 109.7292 estimate D2E/DX2 ! ! A18 A(3,4,14) 106.7572 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.1372 estimate D2E/DX2 ! ! A20 A(5,4,14) 113.1179 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.5869 estimate D2E/DX2 ! ! A22 A(1,5,4) 120.5042 estimate D2E/DX2 ! ! A23 A(1,5,8) 121.0514 estimate D2E/DX2 ! ! A24 A(4,5,8) 118.1892 estimate D2E/DX2 ! ! A25 A(1,10,2) 118.057 estimate D2E/DX2 ! ! A26 A(2,11,27) 121.8774 estimate D2E/DX2 ! ! A27 A(3,12,13) 106.8026 estimate D2E/DX2 ! ! A28 A(4,14,15) 106.8559 estimate D2E/DX2 ! ! A29 A(1,16,17) 124.6936 estimate D2E/DX2 ! ! A30 A(1,16,18) 127.4546 estimate D2E/DX2 ! ! A31 A(17,16,18) 107.5837 estimate D2E/DX2 ! ! A32 A(16,17,19) 121.3547 estimate D2E/DX2 ! ! A33 A(17,19,20) 111.7816 estimate D2E/DX2 ! ! A34 A(17,19,21) 102.6146 estimate D2E/DX2 ! ! A35 A(17,19,22) 112.4929 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.4158 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.0938 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.3162 estimate D2E/DX2 ! ! A39 A(27,23,28) 109.8243 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.5032 estimate D2E/DX2 ! ! A41 A(27,23,39) 112.1674 estimate D2E/DX2 ! ! A42 A(28,23,33) 105.9639 estimate D2E/DX2 ! ! A43 A(28,23,39) 109.6529 estimate D2E/DX2 ! ! A44 A(33,23,39) 107.5153 estimate D2E/DX2 ! ! A45 A(25,24,32) 104.8857 estimate D2E/DX2 ! ! A46 A(25,24,33) 115.2217 estimate D2E/DX2 ! ! A47 A(25,24,34) 120.8981 estimate D2E/DX2 ! ! A48 A(32,24,33) 111.7532 estimate D2E/DX2 ! ! A49 A(32,24,34) 100.5805 estimate D2E/DX2 ! ! A50 A(33,24,34) 102.6493 estimate D2E/DX2 ! ! A51 A(24,25,26) 106.1396 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.1388 estimate D2E/DX2 ! ! A53 A(24,25,35) 114.1664 estimate D2E/DX2 ! ! A54 A(26,25,29) 110.5276 estimate D2E/DX2 ! ! A55 A(26,25,35) 109.0445 estimate D2E/DX2 ! ! A56 A(29,25,35) 108.7966 estimate D2E/DX2 ! ! A57 A(25,26,27) 111.8633 estimate D2E/DX2 ! ! A58 A(25,26,30) 109.9166 estimate D2E/DX2 ! ! A59 A(25,26,37) 111.7785 estimate D2E/DX2 ! ! A60 A(27,26,30) 106.9297 estimate D2E/DX2 ! ! A61 A(27,26,37) 107.0451 estimate D2E/DX2 ! ! A62 A(30,26,37) 109.1334 estimate D2E/DX2 ! ! A63 A(11,27,23) 102.8339 estimate D2E/DX2 ! ! A64 A(11,27,26) 115.338 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.2795 estimate D2E/DX2 ! ! A66 A(23,27,26) 105.4707 estimate D2E/DX2 ! ! A67 A(23,27,31) 112.2114 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.4301 estimate D2E/DX2 ! ! A69 A(24,32,93) 111.9936 estimate D2E/DX2 ! ! A70 A(23,33,24) 113.3643 estimate D2E/DX2 ! ! A71 A(24,34,46) 123.5558 estimate D2E/DX2 ! ! A72 A(25,35,36) 105.6098 estimate D2E/DX2 ! ! A73 A(26,37,38) 106.8796 estimate D2E/DX2 ! ! A74 A(23,39,40) 112.0732 estimate D2E/DX2 ! ! A75 A(23,39,41) 128.879 estimate D2E/DX2 ! ! A76 A(40,39,41) 119.0427 estimate D2E/DX2 ! ! A77 A(39,40,89) 119.2846 estimate D2E/DX2 ! ! A78 A(46,42,47) 109.0682 estimate D2E/DX2 ! ! A79 A(46,42,52) 111.4524 estimate D2E/DX2 ! ! A80 A(46,42,58) 113.4496 estimate D2E/DX2 ! ! A81 A(47,42,52) 107.4885 estimate D2E/DX2 ! ! A82 A(47,42,58) 106.6631 estimate D2E/DX2 ! ! A83 A(52,42,58) 108.4466 estimate D2E/DX2 ! ! A84 A(44,43,51) 110.2527 estimate D2E/DX2 ! ! A85 A(44,43,52) 116.0249 estimate D2E/DX2 ! ! A86 A(44,43,53) 113.0088 estimate D2E/DX2 ! ! A87 A(51,43,52) 110.012 estimate D2E/DX2 ! ! A88 A(51,43,53) 110.9661 estimate D2E/DX2 ! ! A89 A(52,43,53) 95.8447 estimate D2E/DX2 ! ! A90 A(43,44,45) 111.1959 estimate D2E/DX2 ! ! A91 A(43,44,48) 107.3929 estimate D2E/DX2 ! ! A92 A(43,44,54) 113.254 estimate D2E/DX2 ! ! A93 A(45,44,48) 110.5369 estimate D2E/DX2 ! ! A94 A(45,44,54) 105.0713 estimate D2E/DX2 ! ! A95 A(48,44,54) 109.4082 estimate D2E/DX2 ! ! A96 A(44,45,46) 111.341 estimate D2E/DX2 ! ! A97 A(44,45,49) 109.8098 estimate D2E/DX2 ! ! A98 A(44,45,56) 112.507 estimate D2E/DX2 ! ! A99 A(46,45,49) 107.9253 estimate D2E/DX2 ! ! A100 A(46,45,56) 106.6906 estimate D2E/DX2 ! ! A101 A(49,45,56) 108.3936 estimate D2E/DX2 ! ! A102 A(34,46,42) 106.4908 estimate D2E/DX2 ! ! A103 A(34,46,45) 108.0894 estimate D2E/DX2 ! ! A104 A(34,46,50) 113.3285 estimate D2E/DX2 ! ! A105 A(42,46,45) 105.9399 estimate D2E/DX2 ! ! A106 A(42,46,50) 111.4381 estimate D2E/DX2 ! ! A107 A(45,46,50) 111.1622 estimate D2E/DX2 ! ! A108 A(42,52,43) 115.5176 estimate D2E/DX2 ! ! A109 A(43,53,69) 113.9856 estimate D2E/DX2 ! ! A110 A(44,54,55) 107.3312 estimate D2E/DX2 ! ! A111 A(45,56,57) 106.7966 estimate D2E/DX2 ! ! A112 A(42,58,59) 114.3544 estimate D2E/DX2 ! ! A113 A(42,58,60) 126.854 estimate D2E/DX2 ! ! A114 A(59,58,60) 118.7136 estimate D2E/DX2 ! ! A115 A(58,59,61) 118.7842 estimate D2E/DX2 ! ! A116 A(59,61,62) 110.8806 estimate D2E/DX2 ! ! A117 A(59,61,63) 113.1376 estimate D2E/DX2 ! ! A118 A(59,61,64) 102.005 estimate D2E/DX2 ! ! A119 A(62,61,63) 109.4076 estimate D2E/DX2 ! ! A120 A(62,61,64) 110.5151 estimate D2E/DX2 ! ! A121 A(63,61,64) 110.7233 estimate D2E/DX2 ! ! A122 A(69,65,70) 107.3324 estimate D2E/DX2 ! ! A123 A(69,65,75) 111.8388 estimate D2E/DX2 ! ! A124 A(69,65,82) 114.543 estimate D2E/DX2 ! ! A125 A(70,65,75) 109.6179 estimate D2E/DX2 ! ! A126 A(70,65,82) 107.3703 estimate D2E/DX2 ! ! A127 A(75,65,82) 106.0082 estimate D2E/DX2 ! ! A128 A(67,66,74) 111.7659 estimate D2E/DX2 ! ! A129 A(67,66,75) 114.079 estimate D2E/DX2 ! ! A130 A(67,66,76) 109.2109 estimate D2E/DX2 ! ! A131 A(74,66,75) 101.7303 estimate D2E/DX2 ! ! A132 A(74,66,76) 113.4699 estimate D2E/DX2 ! ! A133 A(75,66,76) 106.3961 estimate D2E/DX2 ! ! A134 A(66,67,68) 110.2176 estimate D2E/DX2 ! ! A135 A(66,67,71) 108.9111 estimate D2E/DX2 ! ! A136 A(66,67,78) 112.1847 estimate D2E/DX2 ! ! A137 A(68,67,71) 110.5427 estimate D2E/DX2 ! ! A138 A(68,67,78) 112.8574 estimate D2E/DX2 ! ! A139 A(71,67,78) 101.7916 estimate D2E/DX2 ! ! A140 A(67,68,69) 109.3911 estimate D2E/DX2 ! ! A141 A(67,68,72) 111.2385 estimate D2E/DX2 ! ! A142 A(67,68,80) 112.7736 estimate D2E/DX2 ! ! A143 A(69,68,72) 109.0601 estimate D2E/DX2 ! ! A144 A(69,68,80) 112.5628 estimate D2E/DX2 ! ! A145 A(72,68,80) 101.5794 estimate D2E/DX2 ! ! A146 A(53,69,65) 110.8841 estimate D2E/DX2 ! ! A147 A(53,69,68) 109.6631 estimate D2E/DX2 ! ! A148 A(53,69,73) 109.7009 estimate D2E/DX2 ! ! A149 A(65,69,68) 106.7158 estimate D2E/DX2 ! ! A150 A(65,69,73) 109.5742 estimate D2E/DX2 ! ! A151 A(68,69,73) 110.2637 estimate D2E/DX2 ! ! A152 A(65,75,66) 115.316 estimate D2E/DX2 ! ! A153 A(66,76,77) 108.2665 estimate D2E/DX2 ! ! A154 A(67,78,79) 108.1761 estimate D2E/DX2 ! ! A155 A(68,80,81) 107.7312 estimate D2E/DX2 ! ! A156 A(65,82,83) 112.51 estimate D2E/DX2 ! ! A157 A(65,82,84) 127.9346 estimate D2E/DX2 ! ! A158 A(83,82,84) 119.5114 estimate D2E/DX2 ! ! A159 A(82,83,85) 118.8966 estimate D2E/DX2 ! ! A160 A(83,85,86) 111.7957 estimate D2E/DX2 ! ! A161 A(83,85,87) 102.1055 estimate D2E/DX2 ! ! A162 A(83,85,88) 111.6958 estimate D2E/DX2 ! ! A163 A(86,85,87) 110.5739 estimate D2E/DX2 ! ! A164 A(86,85,88) 109.8712 estimate D2E/DX2 ! ! A165 A(87,85,88) 110.5981 estimate D2E/DX2 ! ! A166 A(40,89,90) 111.7462 estimate D2E/DX2 ! ! A167 A(40,89,91) 102.0657 estimate D2E/DX2 ! ! A168 A(40,89,92) 111.4539 estimate D2E/DX2 ! ! A169 A(90,89,91) 110.6991 estimate D2E/DX2 ! ! A170 A(90,89,92) 109.9902 estimate D2E/DX2 ! ! A171 A(91,89,92) 110.6767 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -10.7664 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 175.1409 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 168.2069 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -5.8857 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 14.8027 estimate D2E/DX2 ! ! D6 D(16,1,10,2) -164.3179 estimate D2E/DX2 ! ! D7 D(5,1,16,17) -37.458 estimate D2E/DX2 ! ! D8 D(5,1,16,18) 149.2421 estimate D2E/DX2 ! ! D9 D(10,1,16,17) 141.6457 estimate D2E/DX2 ! ! D10 D(10,1,16,18) -31.6542 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 73.2265 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -47.5435 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -170.358 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -51.7073 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -172.4773 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 64.7083 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -155.202 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 84.028 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -38.7864 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 18.3941 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -108.1966 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 134.0165 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -102.3034 estimate D2E/DX2 ! ! D24 D(9,2,11,27) 27.728 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 140.1324 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 52.7319 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 171.8626 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -69.4573 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 172.5716 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -68.2977 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 50.3824 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -67.445 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 51.6856 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 170.3658 estimate D2E/DX2 ! ! D35 D(2,3,12,13) 77.8177 estimate D2E/DX2 ! ! D36 D(4,3,12,13) -164.4459 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -44.2948 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -25.0187 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 149.24 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -144.5213 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 29.7374 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 93.2048 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -92.5366 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 178.0188 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 58.8143 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -63.2083 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 162.3435 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -83.4156 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 42.508 estimate D2E/DX2 ! ! D50 D(1,16,17,19) 3.9072 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 178.3316 estimate D2E/DX2 ! ! D52 D(16,17,19,20) 59.3643 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 177.6827 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -63.7788 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 173.8821 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 52.6519 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -67.6285 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 56.7363 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -64.4939 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 175.2257 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -63.9148 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 174.8549 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 54.5745 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 13.8918 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -105.5692 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 137.2308 estimate D2E/DX2 ! ! D67 D(27,23,39,40) -89.7732 estimate D2E/DX2 ! ! D68 D(27,23,39,41) 89.39 estimate D2E/DX2 ! ! D69 D(28,23,39,40) 32.5273 estimate D2E/DX2 ! ! D70 D(28,23,39,41) -148.3095 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 147.2954 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -33.5414 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 65.278 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -53.338 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -174.5782 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -58.0268 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -176.6429 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 62.117 estimate D2E/DX2 ! ! D79 D(34,24,25,26) 177.6419 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 59.0259 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -62.2143 estimate D2E/DX2 ! ! D82 D(25,24,32,93) -178.2202 estimate D2E/DX2 ! ! D83 D(33,24,32,93) -52.7141 estimate D2E/DX2 ! ! D84 D(34,24,32,93) 55.6096 estimate D2E/DX2 ! ! D85 D(25,24,33,23) 50.277 estimate D2E/DX2 ! ! D86 D(32,24,33,23) -69.306 estimate D2E/DX2 ! ! D87 D(34,24,33,23) -176.2936 estimate D2E/DX2 ! ! D88 D(25,24,34,46) 77.5806 estimate D2E/DX2 ! ! D89 D(32,24,34,46) -167.8157 estimate D2E/DX2 ! ! D90 D(33,24,34,46) -52.4547 estimate D2E/DX2 ! ! D91 D(24,25,26,27) 2.6234 estimate D2E/DX2 ! ! D92 D(24,25,26,30) 121.2506 estimate D2E/DX2 ! ! D93 D(24,25,26,37) -117.4054 estimate D2E/DX2 ! ! D94 D(29,25,26,27) 119.6512 estimate D2E/DX2 ! ! D95 D(29,25,26,30) -121.7216 estimate D2E/DX2 ! ! D96 D(29,25,26,37) -0.3776 estimate D2E/DX2 ! ! D97 D(35,25,26,27) -120.7957 estimate D2E/DX2 ! ! D98 D(35,25,26,30) -2.1685 estimate D2E/DX2 ! ! D99 D(35,25,26,37) 119.1756 estimate D2E/DX2 ! ! D100 D(24,25,35,36) 65.4838 estimate D2E/DX2 ! ! D101 D(26,25,35,36) -176.0124 estimate D2E/DX2 ! ! D102 D(29,25,35,36) -55.3916 estimate D2E/DX2 ! ! D103 D(25,26,27,11) -60.2356 estimate D2E/DX2 ! ! D104 D(25,26,27,23) 52.4742 estimate D2E/DX2 ! ! D105 D(25,26,27,31) 173.918 estimate D2E/DX2 ! ! D106 D(30,26,27,11) 179.3788 estimate D2E/DX2 ! ! D107 D(30,26,27,23) -67.9114 estimate D2E/DX2 ! ! D108 D(30,26,27,31) 53.5325 estimate D2E/DX2 ! ! D109 D(37,26,27,11) 62.5272 estimate D2E/DX2 ! ! D110 D(37,26,27,23) 175.237 estimate D2E/DX2 ! ! D111 D(37,26,27,31) -63.3192 estimate D2E/DX2 ! ! D112 D(25,26,37,38) -65.2786 estimate D2E/DX2 ! ! D113 D(27,26,37,38) 171.9059 estimate D2E/DX2 ! ! D114 D(30,26,37,38) 56.5174 estimate D2E/DX2 ! ! D115 D(24,34,46,42) 128.1053 estimate D2E/DX2 ! ! D116 D(24,34,46,45) -118.4414 estimate D2E/DX2 ! ! D117 D(24,34,46,50) 5.2322 estimate D2E/DX2 ! ! D118 D(23,39,40,89) -177.1546 estimate D2E/DX2 ! ! D119 D(41,39,40,89) 3.5905 estimate D2E/DX2 ! ! D120 D(39,40,89,90) 60.1981 estimate D2E/DX2 ! ! D121 D(39,40,89,91) 178.5185 estimate D2E/DX2 ! ! D122 D(39,40,89,92) -63.3203 estimate D2E/DX2 ! ! D123 D(47,42,46,34) 163.2441 estimate D2E/DX2 ! ! D124 D(47,42,46,45) 48.3261 estimate D2E/DX2 ! ! D125 D(47,42,46,50) -72.7048 estimate D2E/DX2 ! ! D126 D(52,42,46,34) 44.7248 estimate D2E/DX2 ! ! D127 D(52,42,46,45) -70.1932 estimate D2E/DX2 ! ! D128 D(52,42,46,50) 168.7758 estimate D2E/DX2 ! ! D129 D(58,42,46,34) -78.0288 estimate D2E/DX2 ! ! D130 D(58,42,46,45) 167.0532 estimate D2E/DX2 ! ! D131 D(58,42,46,50) 46.0222 estimate D2E/DX2 ! ! D132 D(46,42,52,43) 30.075 estimate D2E/DX2 ! ! D133 D(47,42,52,43) -89.3861 estimate D2E/DX2 ! ! D134 D(58,42,52,43) 155.6517 estimate D2E/DX2 ! ! D135 D(46,42,58,59) 145.5619 estimate D2E/DX2 ! ! D136 D(46,42,58,60) -37.7155 estimate D2E/DX2 ! ! D137 D(47,42,58,59) -94.3359 estimate D2E/DX2 ! ! D138 D(47,42,58,60) 82.3867 estimate D2E/DX2 ! ! D139 D(52,42,58,59) 21.1644 estimate D2E/DX2 ! ! D140 D(52,42,58,60) -162.113 estimate D2E/DX2 ! ! D141 D(51,43,44,45) 76.5058 estimate D2E/DX2 ! ! D142 D(51,43,44,48) -44.5429 estimate D2E/DX2 ! ! D143 D(51,43,44,54) -165.4477 estimate D2E/DX2 ! ! D144 D(52,43,44,45) -49.374 estimate D2E/DX2 ! ! D145 D(52,43,44,48) -170.4227 estimate D2E/DX2 ! ! D146 D(52,43,44,54) 68.6725 estimate D2E/DX2 ! ! D147 D(53,43,44,45) -158.671 estimate D2E/DX2 ! ! D148 D(53,43,44,48) 80.2803 estimate D2E/DX2 ! ! D149 D(53,43,44,54) -40.6246 estimate D2E/DX2 ! ! D150 D(44,43,52,42) 29.8528 estimate D2E/DX2 ! ! D151 D(51,43,52,42) -96.1487 estimate D2E/DX2 ! ! D152 D(53,43,52,42) 149.0117 estimate D2E/DX2 ! ! D153 D(44,43,53,69) -135.085 estimate D2E/DX2 ! ! D154 D(51,43,53,69) -10.6503 estimate D2E/DX2 ! ! D155 D(52,43,53,69) 103.4051 estimate D2E/DX2 ! ! D156 D(43,44,45,46) 6.7149 estimate D2E/DX2 ! ! D157 D(43,44,45,49) 126.1843 estimate D2E/DX2 ! ! D158 D(43,44,45,56) -112.9984 estimate D2E/DX2 ! ! D159 D(48,44,45,46) 125.9009 estimate D2E/DX2 ! ! D160 D(48,44,45,49) -114.6298 estimate D2E/DX2 ! ! D161 D(48,44,45,56) 6.1875 estimate D2E/DX2 ! ! D162 D(54,44,45,46) -116.1708 estimate D2E/DX2 ! ! D163 D(54,44,45,49) 3.2986 estimate D2E/DX2 ! ! D164 D(54,44,45,56) 124.1158 estimate D2E/DX2 ! ! D165 D(43,44,54,55) 61.7127 estimate D2E/DX2 ! ! D166 D(45,44,54,55) -176.7361 estimate D2E/DX2 ! ! D167 D(48,44,54,55) -58.0462 estimate D2E/DX2 ! ! D168 D(44,45,46,34) -67.1274 estimate D2E/DX2 ! ! D169 D(44,45,46,42) 46.692 estimate D2E/DX2 ! ! D170 D(44,45,46,50) 167.9011 estimate D2E/DX2 ! ! D171 D(49,45,46,34) 172.2889 estimate D2E/DX2 ! ! D172 D(49,45,46,42) -73.8918 estimate D2E/DX2 ! ! D173 D(49,45,46,50) 47.3174 estimate D2E/DX2 ! ! D174 D(56,45,46,34) 55.9794 estimate D2E/DX2 ! ! D175 D(56,45,46,42) 169.7988 estimate D2E/DX2 ! ! D176 D(56,45,46,50) -68.9921 estimate D2E/DX2 ! ! D177 D(44,45,56,57) -64.8689 estimate D2E/DX2 ! ! D178 D(46,45,56,57) 172.7542 estimate D2E/DX2 ! ! D179 D(49,45,56,57) 56.7575 estimate D2E/DX2 ! ! D180 D(43,53,69,65) 126.1234 estimate D2E/DX2 ! ! D181 D(43,53,69,68) -116.2797 estimate D2E/DX2 ! ! D182 D(43,53,69,73) 4.9588 estimate D2E/DX2 ! ! D183 D(42,58,59,61) -175.7896 estimate D2E/DX2 ! ! D184 D(60,58,59,61) 7.2003 estimate D2E/DX2 ! ! D185 D(58,59,61,62) -73.3201 estimate D2E/DX2 ! ! D186 D(58,59,61,63) 50.0306 estimate D2E/DX2 ! ! D187 D(58,59,61,64) 168.9958 estimate D2E/DX2 ! ! D188 D(70,65,69,53) 179.1768 estimate D2E/DX2 ! ! D189 D(70,65,69,68) 59.7953 estimate D2E/DX2 ! ! D190 D(70,65,69,73) -59.5839 estimate D2E/DX2 ! ! D191 D(75,65,69,53) 58.9132 estimate D2E/DX2 ! ! D192 D(75,65,69,68) -60.4683 estimate D2E/DX2 ! ! D193 D(75,65,69,73) -179.8475 estimate D2E/DX2 ! ! D194 D(82,65,69,53) -61.7242 estimate D2E/DX2 ! ! D195 D(82,65,69,68) 178.8943 estimate D2E/DX2 ! ! D196 D(82,65,69,73) 59.5151 estimate D2E/DX2 ! ! D197 D(69,65,75,66) 57.9306 estimate D2E/DX2 ! ! D198 D(70,65,75,66) -60.9883 estimate D2E/DX2 ! ! D199 D(82,65,75,66) -176.5823 estimate D2E/DX2 ! ! D200 D(69,65,82,83) -172.1992 estimate D2E/DX2 ! ! D201 D(69,65,82,84) 5.3489 estimate D2E/DX2 ! ! D202 D(70,65,82,83) -53.1215 estimate D2E/DX2 ! ! D203 D(70,65,82,84) 124.4267 estimate D2E/DX2 ! ! D204 D(75,65,82,83) 63.9902 estimate D2E/DX2 ! ! D205 D(75,65,82,84) -118.4617 estimate D2E/DX2 ! ! D206 D(74,66,67,68) 163.0906 estimate D2E/DX2 ! ! D207 D(74,66,67,71) 41.6611 estimate D2E/DX2 ! ! D208 D(74,66,67,78) -70.2388 estimate D2E/DX2 ! ! D209 D(75,66,67,68) 48.3691 estimate D2E/DX2 ! ! D210 D(75,66,67,71) -73.0604 estimate D2E/DX2 ! ! D211 D(75,66,67,78) 175.0397 estimate D2E/DX2 ! ! D212 D(76,66,67,68) -70.5208 estimate D2E/DX2 ! ! D213 D(76,66,67,71) 168.0497 estimate D2E/DX2 ! ! D214 D(76,66,67,78) 56.1498 estimate D2E/DX2 ! ! D215 D(67,66,75,65) -51.1369 estimate D2E/DX2 ! ! D216 D(74,66,75,65) -171.6418 estimate D2E/DX2 ! ! D217 D(76,66,75,65) 69.3391 estimate D2E/DX2 ! ! D218 D(67,66,76,77) -162.9218 estimate D2E/DX2 ! ! D219 D(74,66,76,77) -37.5141 estimate D2E/DX2 ! ! D220 D(75,66,76,77) 73.512 estimate D2E/DX2 ! ! D221 D(66,67,68,69) -53.1574 estimate D2E/DX2 ! ! D222 D(66,67,68,72) 67.3881 estimate D2E/DX2 ! ! D223 D(66,67,68,80) -179.2385 estimate D2E/DX2 ! ! D224 D(71,67,68,69) 67.2963 estimate D2E/DX2 ! ! D225 D(71,67,68,72) -172.1583 estimate D2E/DX2 ! ! D226 D(71,67,68,80) -58.7849 estimate D2E/DX2 ! ! D227 D(78,67,68,69) -179.4508 estimate D2E/DX2 ! ! D228 D(78,67,68,72) -58.9053 estimate D2E/DX2 ! ! D229 D(78,67,68,80) 54.4681 estimate D2E/DX2 ! ! D230 D(66,67,78,79) -62.8892 estimate D2E/DX2 ! ! D231 D(68,67,78,79) 62.3447 estimate D2E/DX2 ! ! D232 D(71,67,78,79) -179.1645 estimate D2E/DX2 ! ! D233 D(67,68,69,53) -61.5218 estimate D2E/DX2 ! ! D234 D(67,68,69,65) 58.6481 estimate D2E/DX2 ! ! D235 D(67,68,69,73) 177.5793 estimate D2E/DX2 ! ! D236 D(72,68,69,53) 176.6131 estimate D2E/DX2 ! ! D237 D(72,68,69,65) -63.217 estimate D2E/DX2 ! ! D238 D(72,68,69,73) 55.7143 estimate D2E/DX2 ! ! D239 D(80,68,69,53) 64.6799 estimate D2E/DX2 ! ! D240 D(80,68,69,65) -175.1502 estimate D2E/DX2 ! ! D241 D(80,68,69,73) -56.2189 estimate D2E/DX2 ! ! D242 D(67,68,80,81) 47.278 estimate D2E/DX2 ! ! D243 D(69,68,80,81) -77.0803 estimate D2E/DX2 ! ! D244 D(72,68,80,81) 166.4256 estimate D2E/DX2 ! ! D245 D(65,82,83,85) -179.4148 estimate D2E/DX2 ! ! D246 D(84,82,83,85) 2.8072 estimate D2E/DX2 ! ! D247 D(82,83,85,86) 60.8454 estimate D2E/DX2 ! ! D248 D(82,83,85,87) 179.0646 estimate D2E/DX2 ! ! D249 D(82,83,85,88) -62.7336 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 526 maximum allowed number of steps= 558. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:58:09 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657014 -0.739207 2.397007 2 6 0 -3.928634 -1.135726 0.395776 3 6 0 -4.905597 -0.058209 0.955513 4 6 0 -5.093030 -0.316427 2.477946 5 6 0 -3.733769 -0.389836 3.119454 6 1 0 -5.881284 -0.129492 0.418115 7 1 0 -5.669379 0.525610 2.935515 8 1 0 -3.633342 -0.058401 4.163669 9 1 0 -4.406885 -2.141180 0.320985 10 8 0 -2.706564 -1.254153 1.119264 11 8 0 -3.267229 -0.698336 -0.765012 12 8 0 -4.370862 1.248414 0.844067 13 1 0 -4.477853 1.512276 -0.060980 14 8 0 -5.828899 -1.514857 2.599915 15 1 0 -5.917206 -1.689967 3.527172 16 6 0 -1.225858 -0.616391 2.828485 17 8 0 -0.720702 0.419922 3.569816 18 8 0 -0.295753 -1.324766 2.507789 19 6 0 -1.554171 1.441486 4.064421 20 1 0 -2.338801 1.044058 4.725405 21 1 0 -0.857276 2.064674 4.631493 22 1 0 -2.022421 2.026208 3.262731 23 6 0 -2.996019 -0.078366 -3.003820 24 6 0 -1.075564 -1.103966 -2.053107 25 6 0 -1.504585 -2.504563 -2.553072 26 6 0 -3.074024 -2.518802 -2.517460 27 6 0 -3.660486 -1.135639 -2.068378 28 1 0 -3.138962 -0.374607 -4.072874 29 1 0 -1.088967 -3.268642 -1.848230 30 1 0 -3.477064 -2.726943 -3.541635 31 1 0 -4.770430 -1.137075 -2.156382 32 1 0 -1.409706 -1.065954 -0.973811 33 8 0 -1.587058 -0.012890 -2.800279 34 8 0 0.260903 -0.777469 -1.916735 35 8 0 -1.073099 -2.807415 -3.854345 36 1 0 -0.114697 -2.848177 -3.805920 37 8 0 -3.567240 -3.486245 -1.622254 38 1 0 -3.317073 -4.333377 -1.967078 39 6 0 -3.561017 1.330153 -2.778723 40 8 0 -4.635191 1.581791 -3.570832 41 8 0 -3.183362 2.190595 -2.003555 42 6 0 1.786043 0.913640 -2.650973 43 6 0 2.650354 -0.352009 -0.797318 44 6 0 3.205330 -1.371639 -1.844356 45 6 0 2.251931 -1.486749 -3.084204 46 6 0 1.106816 -0.438932 -3.016100 47 1 0 2.671467 1.070318 -3.318454 48 1 0 3.301320 -2.360984 -1.329618 49 1 0 2.830743 -1.304501 -4.026742 50 1 0 0.563044 -0.372870 -3.987944 51 1 0 1.804055 -0.812289 -0.216168 52 8 0 2.257601 0.913563 -1.307687 53 8 0 3.642747 0.143679 0.066509 54 8 0 4.455300 -0.997567 -2.376790 55 1 0 5.071698 -0.968173 -1.656735 56 8 0 1.635681 -2.756535 -3.177328 57 1 0 2.327648 -3.386262 -3.333051 58 6 0 0.870798 2.126892 -2.843325 59 8 0 1.062621 3.129482 -1.930209 60 8 0 0.063147 2.294979 -3.731970 61 6 0 0.206093 4.256184 -1.964907 62 1 0 0.438802 4.897082 -2.821641 63 1 0 -0.858507 3.988295 -1.988168 64 1 0 0.457609 4.762190 -1.028015 65 6 0 4.285183 -0.577723 2.326243 66 6 0 5.686414 1.353959 2.555060 67 6 0 4.644204 2.264632 1.833032 68 6 0 3.221363 1.648548 1.948117 69 6 0 3.253561 0.173357 1.443617 70 1 0 3.932240 -0.504942 3.387815 71 1 0 4.938924 2.372650 0.761402 72 1 0 2.857641 1.665070 3.003532 73 1 0 2.241544 -0.300435 1.561531 74 1 0 6.729689 1.592177 2.243220 75 8 0 5.590351 -0.011775 2.215448 76 8 0 5.486538 1.432116 3.937174 77 1 0 6.263934 1.103564 4.368867 78 8 0 4.700700 3.589877 2.280223 79 1 0 4.474347 3.601228 3.202825 80 8 0 2.241681 2.418299 1.300268 81 1 0 2.572715 2.640922 0.435496 82 6 0 4.440724 -2.066948 1.996681 83 8 0 5.222452 -2.720468 2.897038 84 8 0 3.927659 -2.688400 1.086960 85 6 0 5.466467 -4.101020 2.714818 86 1 0 5.977190 -4.302034 1.767293 87 1 0 6.120065 -4.331779 3.559960 88 1 0 4.542606 -4.686332 2.771202 89 6 0 -5.239860 2.860319 -3.531321 90 1 0 -4.537512 3.650268 -3.817127 91 1 0 -6.033540 2.760844 -4.276377 92 1 0 -5.661468 3.073665 -2.543325 93 19 0 -0.820050 1.504583 0.260404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0710289 0.0391670 0.0358333 Leave Link 202 at Thu Oct 23 10:58:09 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9336.6859619602 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= 93 NActive= 93 NUniq= 93 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 Oct 23 10:58:09 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= 883 RedAO= T EigKep= 9.55D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 806 807 807 807 808 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:58:12 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:58:13 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.73501641101 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 23 10:58:30 2014, MaxMem= 1048576000 cpu: 141.0 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 770000000 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= -3494.94039536777 DIIS: error= 1.86D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3494.94039536777 IErMin= 1 ErrMin= 1.86D-02 ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D+00 BMatP= 1.37D+00 IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.151 Goal= None Shift= 0.000 GapD= 0.151 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.77D-03 MaxDP=2.00D-01 OVMax= 2.34D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-03 CP: 9.95D-01 E= -3495.20125590364 Delta-E= -0.260860535873 Rises=F Damp=T DIIS: error= 7.54D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.20125590364 IErMin= 2 ErrMin= 7.54D-03 ErrMax= 7.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-01 BMatP= 1.37D+00 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.54D-02 Coeff-Com: 0.221D+00 0.779D+00 Coeff-En: 0.362D+00 0.638D+00 Coeff: 0.232D+00 0.768D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=8.25D-04 MaxDP=6.52D-02 DE=-2.61D-01 OVMax= 1.91D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.33D-04 CP: 9.91D-01 7.28D-01 E= -3495.85129554721 Delta-E= -0.650039643568 Rises=F Damp=F DIIS: error= 7.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.85129554721 IErMin= 2 ErrMin= 7.54D-03 ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 2.14D-01 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.84D-02 Coeff-Com: 0.661D-01 0.453D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.609D-01 0.418D+00 0.521D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.34D-04 MaxDP=5.92D-02 DE=-6.50D-01 OVMax= 8.82D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.22D-04 CP: 9.93D-01 7.98D-01 4.36D-01 E= -3495.94590696252 Delta-E= -0.094611415314 Rises=F Damp=F DIIS: error= 4.22D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.94590696252 IErMin= 4 ErrMin= 4.22D-03 ErrMax= 4.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-02 BMatP= 1.50D-01 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.22D-02 Coeff-Com: 0.496D-02 0.129D+00 0.347D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.229D+00 0.771D+00 Coeff: 0.475D-02 0.124D+00 0.342D+00 0.529D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=2.52D-02 DE=-9.46D-02 OVMax= 4.60D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-04 CP: 9.93D-01 7.82D-01 5.64D-01 5.17D-01 E= -3495.97367741107 Delta-E= -0.027770448547 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.97367741107 IErMin= 5 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-03 BMatP= 3.94D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.119D-02 0.278D-01 0.142D+00 0.303D+00 0.528D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.129D-01 0.987D+00 Coeff: -0.118D-02 0.275D-01 0.141D+00 0.300D+00 0.533D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=6.68D-05 MaxDP=6.25D-03 DE=-2.78D-02 OVMax= 1.29D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.23D-05 CP: 9.93D-01 7.85D-01 5.74D-01 5.84D-01 4.98D-01 E= -3495.97579238154 Delta-E= -0.002114970472 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.97579238154 IErMin= 6 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 2.73D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: -0.979D-03 0.339D-02 0.465D-01 0.117D+00 0.298D+00 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.186D-02 0.998D+00 Coeff: -0.976D-03 0.338D-02 0.464D-01 0.117D+00 0.297D+00 0.537D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=2.52D-03 DE=-2.11D-03 OVMax= 5.41D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 9.93D-01 7.84D-01 5.74D-01 5.86D-01 5.68D-01 CP: 5.80D-01 E= -3495.97594315084 Delta-E= -0.000150769296 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.97594315084 IErMin= 7 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-05 BMatP= 2.29D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.550D-03-0.585D-03 0.176D-01 0.493D-01 0.152D+00 0.362D+00 Coeff-Com: 0.420D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.148D+00 Coeff-En: 0.852D+00 Coeff: -0.549D-03-0.584D-03 0.175D-01 0.493D-01 0.152D+00 0.362D+00 Coeff: 0.421D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=1.06D-03 DE=-1.51D-04 OVMax= 2.19D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 9.93D-01 7.84D-01 5.74D-01 5.88D-01 5.67D-01 CP: 6.30D-01 4.68D-01 E= -3495.97597967387 Delta-E= -0.000036523035 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.97597967387 IErMin= 8 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 4.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03-0.662D-03 0.495D-02 0.144D-01 0.536D-01 0.141D+00 Coeff-Com: 0.227D+00 0.559D+00 Coeff: -0.150D-03-0.662D-03 0.495D-02 0.144D-01 0.536D-01 0.141D+00 Coeff: 0.227D+00 0.559D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=2.33D-04 DE=-3.65D-05 OVMax= 3.57D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 9.93D-01 7.84D-01 5.74D-01 5.88D-01 5.72D-01 CP: 6.31D-01 5.13D-01 6.34D-01 E= -3495.97598123658 Delta-E= -0.000001562710 Rises=F Damp=F DIIS: error= 9.70D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.97598123658 IErMin= 9 ErrMin= 9.70D-06 ErrMax= 9.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-05-0.282D-03 0.578D-03 0.151D-02 0.106D-01 0.307D-01 Coeff-Com: 0.677D-01 0.303D+00 0.586D+00 Coeff: -0.103D-05-0.282D-03 0.578D-03 0.151D-02 0.106D-01 0.307D-01 Coeff: 0.677D-01 0.303D+00 0.586D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=6.52D-05 DE=-1.56D-06 OVMax= 7.91D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 9.93D-01 7.84D-01 5.74D-01 5.88D-01 5.72D-01 CP: 6.32D-01 5.18D-01 6.79D-01 6.64D-01 E= -3495.97598139622 Delta-E= -0.000000159633 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.97598139622 IErMin=10 ErrMin= 6.04D-06 ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-08 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04-0.110D-03-0.621D-04-0.381D-03 0.167D-02 0.563D-02 Coeff-Com: 0.190D-01 0.131D+00 0.355D+00 0.488D+00 Coeff: 0.123D-04-0.110D-03-0.621D-04-0.381D-03 0.167D-02 0.563D-02 Coeff: 0.190D-01 0.131D+00 0.355D+00 0.488D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.50D-05 DE=-1.60D-07 OVMax= 4.64D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 9.93D-01 7.84D-01 5.74D-01 5.88D-01 5.72D-01 CP: 6.32D-01 5.17D-01 6.93D-01 7.00D-01 5.97D-01 E= -3495.97598142411 Delta-E= -0.000000027894 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.97598142411 IErMin=11 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 3.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-05-0.307D-04-0.959D-04-0.399D-03-0.198D-03-0.237D-03 Coeff-Com: 0.295D-02 0.407D-01 0.136D+00 0.290D+00 0.531D+00 Coeff: 0.702D-05-0.307D-04-0.959D-04-0.399D-03-0.198D-03-0.237D-03 Coeff: 0.295D-02 0.407D-01 0.136D+00 0.290D+00 0.531D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=8.36D-08 MaxDP=9.52D-06 DE=-2.79D-08 OVMax= 2.11D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 9.93D-01 7.84D-01 5.74D-01 5.88D-01 5.72D-01 CP: 6.32D-01 5.18D-01 6.96D-01 7.13D-01 6.64D-01 CP: 6.47D-01 E= -3495.97598142683 Delta-E= -0.000000002721 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.97598142683 IErMin=12 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-10 BMatP= 4.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-05-0.313D-05-0.596D-04-0.222D-03-0.431D-03-0.115D-02 Coeff-Com: -0.122D-02 0.593D-02 0.335D-01 0.110D+00 0.336D+00 0.518D+00 Coeff: 0.268D-05-0.313D-05-0.596D-04-0.222D-03-0.431D-03-0.115D-02 Coeff: -0.122D-02 0.593D-02 0.335D-01 0.110D+00 0.336D+00 0.518D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=2.14D-06 DE=-2.72D-09 OVMax= 4.31D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 9.93D-01 7.84D-01 5.74D-01 5.88D-01 5.72D-01 CP: 6.32D-01 5.18D-01 6.96D-01 7.17D-01 6.72D-01 CP: 7.15D-01 6.33D-01 E= -3495.97598142758 Delta-E= -0.000000000753 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.97598142758 IErMin=13 ErrMin= 7.21D-08 ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 6.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-06 0.973D-06-0.150D-04-0.540D-04-0.144D-03-0.424D-03 Coeff-Com: -0.705D-03-0.918D-03 0.231D-02 0.198D-01 0.948D-01 0.204D+00 Coeff-Com: 0.681D+00 Coeff: 0.361D-06 0.973D-06-0.150D-04-0.540D-04-0.144D-03-0.424D-03 Coeff: -0.705D-03-0.918D-03 0.231D-02 0.198D-01 0.948D-01 0.204D+00 Coeff: 0.681D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=6.68D-07 DE=-7.53D-10 OVMax= 1.12D-06 SCF Done: E(RB3LYP) = -3495.97598143 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0075 KE= 3.469998319538D+03 PE=-2.684433052888D+04 EE= 1.054167026595D+04 Leave Link 502 at Thu Oct 23 11:05:17 2014, MaxMem= 1048576000 cpu: 3244.1 (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 -- -129.90132 -19.30198 -19.30034 -19.29751 -19.28821 Alpha occ. eigenvalues -- -19.28124 -19.26923 -19.26835 -19.26438 -19.25913 Alpha occ. eigenvalues -- -19.25884 -19.25881 -19.25376 -19.25115 -19.24705 Alpha occ. eigenvalues -- -19.24517 -19.24307 -19.24035 -19.23558 -19.23446 Alpha occ. eigenvalues -- -19.23304 -19.22890 -19.22103 -19.21916 -19.21693 Alpha occ. eigenvalues -- -13.33457 -10.67658 -10.67653 -10.67624 -10.43309 Alpha occ. eigenvalues -- -10.43249 -10.41297 -10.40954 -10.39493 -10.38269 Alpha occ. eigenvalues -- -10.37945 -10.37593 -10.37169 -10.36989 -10.36609 Alpha occ. eigenvalues -- -10.36221 -10.35903 -10.35528 -10.35044 -10.34874 Alpha occ. eigenvalues -- -10.34646 -10.34182 -10.33552 -10.33392 -10.33261 Alpha occ. eigenvalues -- -10.33251 -10.33218 -10.33038 -10.32662 -10.32119 Alpha occ. eigenvalues -- -10.31125 -10.30285 -1.49788 -1.22394 -1.21514 Alpha occ. eigenvalues -- -1.21153 -1.20027 -1.19048 -1.17771 -1.17254 Alpha occ. eigenvalues -- -1.15719 -1.15027 -1.14957 -1.14138 -1.13478 Alpha occ. eigenvalues -- -1.13047 -1.12625 -1.12444 -1.11910 -1.11703 Alpha occ. eigenvalues -- -1.10973 -1.10703 -1.10429 -1.10300 -1.09665 Alpha occ. eigenvalues -- -1.08595 -1.08323 -0.92287 -0.90643 -0.89798 Alpha occ. eigenvalues -- -0.87876 -0.87230 -0.86420 -0.86342 -0.85957 Alpha occ. eigenvalues -- -0.85947 -0.85084 -0.84358 -0.83058 -0.82519 Alpha occ. eigenvalues -- -0.81351 -0.79464 -0.78571 -0.77889 -0.76707 Alpha occ. eigenvalues -- -0.75698 -0.74866 -0.73683 -0.72959 -0.71683 Alpha occ. eigenvalues -- -0.70498 -0.68925 -0.67894 -0.67754 -0.67249 Alpha occ. eigenvalues -- -0.66528 -0.66030 -0.65114 -0.64908 -0.64661 Alpha occ. eigenvalues -- -0.64430 -0.63765 -0.63140 -0.62882 -0.62733 Alpha occ. eigenvalues -- -0.62424 -0.61804 -0.61632 -0.60751 -0.60011 Alpha occ. eigenvalues -- -0.59691 -0.59256 -0.59183 -0.58895 -0.58577 Alpha occ. eigenvalues -- -0.58194 -0.57994 -0.57681 -0.57365 -0.57184 Alpha occ. eigenvalues -- -0.57050 -0.56570 -0.56459 -0.56030 -0.56000 Alpha occ. eigenvalues -- -0.55689 -0.54932 -0.54742 -0.54570 -0.54216 Alpha occ. eigenvalues -- -0.53800 -0.53775 -0.53512 -0.53093 -0.52789 Alpha occ. eigenvalues -- -0.52478 -0.52238 -0.51992 -0.51605 -0.51269 Alpha occ. eigenvalues -- -0.51222 -0.50847 -0.50289 -0.49591 -0.49281 Alpha occ. eigenvalues -- -0.48482 -0.48362 -0.47810 -0.47734 -0.47678 Alpha occ. eigenvalues -- -0.47437 -0.47013 -0.46633 -0.46275 -0.45894 Alpha occ. eigenvalues -- -0.45777 -0.45694 -0.45406 -0.45151 -0.44984 Alpha occ. eigenvalues -- -0.44666 -0.43936 -0.43357 -0.43225 -0.42848 Alpha occ. eigenvalues -- -0.42210 -0.42041 -0.41843 -0.41208 -0.40912 Alpha occ. eigenvalues -- -0.40388 -0.40131 -0.39880 -0.39737 -0.39319 Alpha occ. eigenvalues -- -0.39183 -0.38844 -0.38570 -0.38505 -0.38328 Alpha occ. eigenvalues -- -0.37780 -0.37664 -0.37508 -0.37416 -0.36981 Alpha occ. eigenvalues -- -0.36890 -0.36777 -0.36292 -0.34891 -0.34694 Alpha occ. eigenvalues -- -0.34554 -0.33305 -0.33083 -0.32777 Alpha virt. eigenvalues -- -0.16215 -0.11622 -0.11479 -0.09573 -0.08123 Alpha virt. eigenvalues -- -0.07833 -0.07324 -0.06491 -0.06094 -0.04525 Alpha virt. eigenvalues -- -0.03454 -0.02835 -0.02326 -0.01576 -0.01212 Alpha virt. eigenvalues -- -0.01007 -0.00885 -0.00403 0.00102 0.00207 Alpha virt. eigenvalues -- 0.00356 0.01430 0.01714 0.01976 0.02108 Alpha virt. eigenvalues -- 0.02263 0.02612 0.02868 0.03211 0.03687 Alpha virt. eigenvalues -- 0.04214 0.04415 0.04471 0.04794 0.04998 Alpha virt. eigenvalues -- 0.05116 0.05748 0.05973 0.06088 0.06104 Alpha virt. eigenvalues -- 0.06483 0.06630 0.06879 0.06960 0.07119 Alpha virt. eigenvalues -- 0.07527 0.07642 0.07766 0.07902 0.07981 Alpha virt. eigenvalues -- 0.08519 0.08686 0.08746 0.09174 0.09371 Alpha virt. eigenvalues -- 0.09457 0.09747 0.09897 0.09964 0.10038 Alpha virt. eigenvalues -- 0.10413 0.10858 0.10940 0.11205 0.11543 Alpha virt. eigenvalues -- 0.11728 0.11933 0.12351 0.12413 0.12602 Alpha virt. eigenvalues -- 0.13156 0.13389 0.13534 0.13993 0.14362 Alpha virt. eigenvalues -- 0.14489 0.14865 0.15138 0.15614 0.15890 Alpha virt. eigenvalues -- 0.16071 0.16616 0.16810 0.16925 0.17325 Alpha virt. eigenvalues -- 0.18289 0.18564 0.19270 0.19606 0.19724 Alpha virt. eigenvalues -- 0.19872 0.20123 0.20458 0.21190 0.22426 Alpha virt. eigenvalues -- 0.22630 0.22682 0.23143 0.23323 0.23543 Alpha virt. eigenvalues -- 0.24764 0.25317 0.25708 0.26626 0.27285 Alpha virt. eigenvalues -- 0.28207 0.28766 0.29445 0.30381 0.31197 Alpha virt. eigenvalues -- 0.31448 0.32075 0.34414 0.39527 0.39671 Alpha virt. eigenvalues -- 0.40154 0.40520 0.41871 0.42586 0.42870 Alpha virt. eigenvalues -- 0.43465 0.43554 0.43916 0.44434 0.44687 Alpha virt. eigenvalues -- 0.45188 0.45432 0.46041 0.46309 0.46516 Alpha virt. eigenvalues -- 0.46623 0.47056 0.47092 0.47350 0.47980 Alpha virt. eigenvalues -- 0.48192 0.48360 0.48696 0.48869 0.49063 Alpha virt. eigenvalues -- 0.49539 0.49886 0.50397 0.50497 0.50958 Alpha virt. eigenvalues -- 0.50972 0.51131 0.51422 0.51737 0.51869 Alpha virt. eigenvalues -- 0.52192 0.52341 0.52833 0.53434 0.53604 Alpha virt. eigenvalues -- 0.53759 0.54030 0.54426 0.54913 0.55164 Alpha virt. eigenvalues -- 0.55718 0.55940 0.56203 0.57004 0.57245 Alpha virt. eigenvalues -- 0.58087 0.58645 0.59139 0.59942 0.60432 Alpha virt. eigenvalues -- 0.60780 0.61463 0.61588 0.62181 0.62403 Alpha virt. eigenvalues -- 0.62901 0.63635 0.63817 0.64378 0.64735 Alpha virt. eigenvalues -- 0.64781 0.65557 0.65765 0.65974 0.66757 Alpha virt. eigenvalues -- 0.66823 0.67200 0.68342 0.68915 0.69397 Alpha virt. eigenvalues -- 0.69900 0.70436 0.70700 0.70898 0.71901 Alpha virt. eigenvalues -- 0.72293 0.72673 0.73320 0.73689 0.73755 Alpha virt. eigenvalues -- 0.73970 0.74519 0.74936 0.74998 0.75094 Alpha virt. eigenvalues -- 0.75503 0.75692 0.75778 0.76280 0.76619 Alpha virt. eigenvalues -- 0.76683 0.76872 0.77132 0.77222 0.77936 Alpha virt. eigenvalues -- 0.78212 0.78452 0.78551 0.78856 0.79193 Alpha virt. eigenvalues -- 0.79396 0.79635 0.79800 0.80295 0.80950 Alpha virt. eigenvalues -- 0.81240 0.81625 0.81656 0.81995 0.82627 Alpha virt. eigenvalues -- 0.82752 0.83587 0.83785 0.84346 0.84462 Alpha virt. eigenvalues -- 0.85071 0.85445 0.85567 0.85990 0.86528 Alpha virt. eigenvalues -- 0.87092 0.87644 0.88143 0.88271 0.88588 Alpha virt. eigenvalues -- 0.88953 0.89528 0.89825 0.90119 0.90266 Alpha virt. eigenvalues -- 0.90618 0.91008 0.91376 0.91807 0.91981 Alpha virt. eigenvalues -- 0.92550 0.92774 0.93345 0.93758 0.94294 Alpha virt. eigenvalues -- 0.94846 0.95239 0.95617 0.96477 0.96566 Alpha virt. eigenvalues -- 0.96778 0.96854 0.97339 0.97880 0.98224 Alpha virt. eigenvalues -- 0.98624 0.98892 0.99644 1.00320 1.00494 Alpha virt. eigenvalues -- 1.00895 1.01567 1.02222 1.03462 1.03830 Alpha virt. eigenvalues -- 1.04491 1.04777 1.05180 1.05712 1.05947 Alpha virt. eigenvalues -- 1.06460 1.06916 1.07333 1.07740 1.08560 Alpha virt. eigenvalues -- 1.08922 1.09513 1.09790 1.10548 1.11111 Alpha virt. eigenvalues -- 1.11482 1.12080 1.12456 1.13125 1.13657 Alpha virt. eigenvalues -- 1.13816 1.15132 1.15719 1.15746 1.16854 Alpha virt. eigenvalues -- 1.17148 1.17981 1.18861 1.19372 1.20235 Alpha virt. eigenvalues -- 1.20933 1.21310 1.21501 1.22260 1.22737 Alpha virt. eigenvalues -- 1.23117 1.24040 1.24460 1.25448 1.26303 Alpha virt. eigenvalues -- 1.27070 1.27634 1.27975 1.28573 1.28874 Alpha virt. eigenvalues -- 1.29485 1.29692 1.30214 1.30893 1.30992 Alpha virt. eigenvalues -- 1.31739 1.32114 1.32789 1.33787 1.34231 Alpha virt. eigenvalues -- 1.34308 1.34813 1.35282 1.36342 1.37123 Alpha virt. eigenvalues -- 1.37933 1.38519 1.38892 1.40184 1.41219 Alpha virt. eigenvalues -- 1.41658 1.42176 1.42994 1.43407 1.43964 Alpha virt. eigenvalues -- 1.44468 1.44857 1.45283 1.45681 1.46179 Alpha virt. eigenvalues -- 1.46829 1.48238 1.48787 1.49331 1.49708 Alpha virt. eigenvalues -- 1.50078 1.50420 1.51508 1.52073 1.52781 Alpha virt. eigenvalues -- 1.53274 1.54254 1.54462 1.54849 1.55227 Alpha virt. eigenvalues -- 1.55413 1.55687 1.56104 1.56572 1.56625 Alpha virt. eigenvalues -- 1.57031 1.58108 1.58606 1.59078 1.59332 Alpha virt. eigenvalues -- 1.59651 1.59750 1.60748 1.60954 1.61871 Alpha virt. eigenvalues -- 1.62831 1.62998 1.63468 1.63922 1.64161 Alpha virt. eigenvalues -- 1.64484 1.65281 1.65639 1.66249 1.66831 Alpha virt. eigenvalues -- 1.67063 1.67373 1.67891 1.68240 1.68508 Alpha virt. eigenvalues -- 1.69207 1.69638 1.70101 1.70417 1.71179 Alpha virt. eigenvalues -- 1.71431 1.71900 1.72206 1.72633 1.72865 Alpha virt. eigenvalues -- 1.73109 1.73557 1.74143 1.74573 1.74909 Alpha virt. eigenvalues -- 1.75681 1.76066 1.76210 1.76559 1.76707 Alpha virt. eigenvalues -- 1.77155 1.77620 1.78454 1.79055 1.79306 Alpha virt. eigenvalues -- 1.79664 1.80482 1.80919 1.81257 1.81506 Alpha virt. eigenvalues -- 1.82282 1.82480 1.82657 1.83398 1.83610 Alpha virt. eigenvalues -- 1.84576 1.85419 1.85705 1.86381 1.87874 Alpha virt. eigenvalues -- 1.88413 1.89336 1.89794 1.89917 1.90193 Alpha virt. eigenvalues -- 1.91077 1.91414 1.91767 1.92127 1.92629 Alpha virt. eigenvalues -- 1.93201 1.93678 1.94232 1.94357 1.94631 Alpha virt. eigenvalues -- 1.94901 1.95928 1.96285 1.96585 1.97050 Alpha virt. eigenvalues -- 1.97659 1.98192 1.98383 1.98850 1.98940 Alpha virt. eigenvalues -- 1.99823 2.00203 2.00398 2.00810 2.01097 Alpha virt. eigenvalues -- 2.01464 2.02186 2.02390 2.03421 2.03605 Alpha virt. eigenvalues -- 2.03781 2.04009 2.04215 2.04844 2.06281 Alpha virt. eigenvalues -- 2.06705 2.07545 2.07703 2.08053 2.08200 Alpha virt. eigenvalues -- 2.08650 2.08987 2.09276 2.09963 2.10450 Alpha virt. eigenvalues -- 2.11157 2.12304 2.12451 2.13043 2.13495 Alpha virt. eigenvalues -- 2.14152 2.14910 2.15488 2.15777 2.16739 Alpha virt. eigenvalues -- 2.17338 2.18175 2.18806 2.19225 2.20273 Alpha virt. eigenvalues -- 2.20457 2.20745 2.21547 2.22109 2.22349 Alpha virt. eigenvalues -- 2.23219 2.23311 2.24272 2.24994 2.25251 Alpha virt. eigenvalues -- 2.26413 2.26890 2.27213 2.28123 2.28578 Alpha virt. eigenvalues -- 2.29384 2.30251 2.30924 2.31397 2.32304 Alpha virt. eigenvalues -- 2.33188 2.33885 2.34857 2.35646 2.36042 Alpha virt. eigenvalues -- 2.36802 2.37429 2.37740 2.38017 2.38683 Alpha virt. eigenvalues -- 2.39368 2.39719 2.40065 2.41026 2.42038 Alpha virt. eigenvalues -- 2.42284 2.42959 2.43462 2.43712 2.44587 Alpha virt. eigenvalues -- 2.45637 2.45916 2.46363 2.46936 2.47378 Alpha virt. eigenvalues -- 2.47811 2.49128 2.49337 2.49514 2.50343 Alpha virt. eigenvalues -- 2.50915 2.51413 2.52001 2.53609 2.54050 Alpha virt. eigenvalues -- 2.54556 2.55151 2.55896 2.56433 2.56894 Alpha virt. eigenvalues -- 2.57575 2.58036 2.59555 2.60721 2.61656 Alpha virt. eigenvalues -- 2.62217 2.62953 2.63944 2.64827 2.66161 Alpha virt. eigenvalues -- 2.66610 2.67013 2.68476 2.68859 2.69325 Alpha virt. eigenvalues -- 2.70116 2.71197 2.71983 2.74297 2.75333 Alpha virt. eigenvalues -- 2.77408 2.78322 2.79335 2.79688 2.79891 Alpha virt. eigenvalues -- 2.80511 2.81186 2.83435 2.84021 2.84554 Alpha virt. eigenvalues -- 2.85492 2.85968 2.87125 2.87482 2.88590 Alpha virt. eigenvalues -- 2.88956 2.90011 2.90311 2.90927 2.91410 Alpha virt. eigenvalues -- 2.92927 2.93914 2.94591 2.95772 2.96942 Alpha virt. eigenvalues -- 2.98490 2.99076 3.00401 3.02402 3.03023 Alpha virt. eigenvalues -- 3.06277 3.07572 3.08479 3.09683 3.10424 Alpha virt. eigenvalues -- 3.12574 3.13475 3.63840 3.71308 3.72263 Alpha virt. eigenvalues -- 3.76877 3.77994 3.78162 3.83431 3.83983 Alpha virt. eigenvalues -- 3.87565 3.89501 3.90096 3.90726 3.91745 Alpha virt. eigenvalues -- 3.95092 3.95718 3.98155 4.00958 4.04652 Alpha virt. eigenvalues -- 4.05190 4.08147 4.09811 4.12920 4.13496 Alpha virt. eigenvalues -- 4.16489 4.16732 4.17519 4.18661 4.19693 Alpha virt. eigenvalues -- 4.22816 4.23094 4.24090 4.26183 4.27234 Alpha virt. eigenvalues -- 4.29949 4.34353 4.35744 4.37099 4.40697 Alpha virt. eigenvalues -- 4.43379 4.46366 4.46696 4.52137 4.54995 Alpha virt. eigenvalues -- 4.55267 4.56744 4.58291 4.60304 4.62033 Alpha virt. eigenvalues -- 4.66309 4.70451 4.85687 4.95322 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.323147 2 C 0.375675 3 C 0.016098 4 C 0.087249 5 C -0.200885 6 H 0.168781 7 H 0.164959 8 H 0.171875 9 H 0.216811 10 O -0.501368 11 O -0.518058 12 O -0.618718 13 H 0.428225 14 O -0.609140 15 H 0.412186 16 C 0.512246 17 O -0.413995 18 O -0.408787 19 C -0.253430 20 H 0.173143 21 H 0.203249 22 H 0.162671 23 C 0.077949 24 C 0.311379 25 C 0.076885 26 C 0.128351 27 C 0.037818 28 H 0.202238 29 H 0.162235 30 H 0.170228 31 H 0.176824 32 H 0.180077 33 O -0.497820 34 O -0.515449 35 O -0.659749 36 H 0.443155 37 O -0.631413 38 H 0.419047 39 C 0.632250 40 O -0.438357 41 O -0.495059 42 C 0.057452 43 C 0.363240 44 C 0.033744 45 C 0.145744 46 C 0.019748 47 H 0.202530 48 H 0.183527 49 H 0.173578 50 H 0.208022 51 H 0.161767 52 O -0.512245 53 O -0.499922 54 O -0.628314 55 H 0.419700 56 O -0.646908 57 H 0.424843 58 C 0.603008 59 O -0.456030 60 O -0.445958 61 C -0.256147 62 H 0.199946 63 H 0.190130 64 H 0.182356 65 C 0.054857 66 C 0.288410 67 C 0.084848 68 C 0.096503 69 C 0.079306 70 H 0.171949 71 H 0.169222 72 H 0.155579 73 H 0.167174 74 H 0.158482 75 O -0.482084 76 O -0.616183 77 H 0.419728 78 O -0.607294 79 H 0.404950 80 O -0.642789 81 H 0.431158 82 C 0.624912 83 O -0.441625 84 O -0.482941 85 C -0.216338 86 H 0.170437 87 H 0.176717 88 H 0.172396 89 C -0.230013 90 H 0.192831 91 H 0.191895 92 H 0.168821 93 K 0.542761 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.323147 2 C 0.592486 3 C 0.184879 4 C 0.252208 5 C -0.029010 10 O -0.501368 11 O -0.518058 12 O -0.190493 14 O -0.196955 16 C 0.512246 17 O -0.413995 18 O -0.408787 19 C 0.285632 23 C 0.280187 24 C 0.491456 25 C 0.239120 26 C 0.298579 27 C 0.214642 33 O -0.497820 34 O -0.515449 35 O -0.216594 37 O -0.212366 39 C 0.632250 40 O -0.438357 41 O -0.495059 42 C 0.259981 43 C 0.525007 44 C 0.217270 45 C 0.319322 46 C 0.227770 52 O -0.512245 53 O -0.499922 54 O -0.208613 56 O -0.222065 58 C 0.603008 59 O -0.456030 60 O -0.445958 61 C 0.316285 65 C 0.226806 66 C 0.446892 67 C 0.254070 68 C 0.252081 69 C 0.246480 75 O -0.482084 76 O -0.196455 78 O -0.202344 80 O -0.211632 82 C 0.624912 83 O -0.441625 84 O -0.482941 85 C 0.303212 89 C 0.323534 93 K 0.542761 Electronic spatial extent (au): = 33268.9811 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5823 Y= 1.4045 Z= 2.6603 Tot= 7.2371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -209.5884 YY= -269.4943 ZZ= -253.0235 XY= -22.1275 XZ= 8.7087 YZ= 5.4396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.4470 YY= -25.4589 ZZ= -8.9881 XY= -22.1275 XZ= 8.7087 YZ= 5.4396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -136.0950 YYY= -58.9705 ZZZ= 278.3411 XYY= -34.9542 XXY= -33.7970 XXZ= 151.2612 XZZ= -82.8942 YZZ= 5.5548 YYZ= -15.5163 XYZ= 28.9062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18938.4922 YYYY= -6299.1048 ZZZZ= -10605.8254 XXXY= -543.1469 XXXZ= -882.4034 YYYX= -400.7870 YYYZ= -80.9230 ZZZX= -2009.0759 ZZZY= 119.2867 XXYY= -4338.1080 XXZZ= -4063.1362 YYZZ= -2699.4906 XXYZ= -275.7462 YYXZ= -395.9210 ZZXY= -96.9745 N-N= 9.336685961960D+03 E-N=-2.684433046075D+04 KE= 3.469998319538D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 11:05:18 2014, MaxMem= 1048576000 cpu: 4.3 (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 Oct 23 11:05:19 2014, MaxMem= 1048576000 cpu: 5.2 (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 Oct 23 11:05:19 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 Oct 23 11:06:50 2014, MaxMem= 1048576000 cpu: 730.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.58966893D+00 5.52591602D-01 1.04663209D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002631475 -0.006612231 0.003097110 2 6 0.007586709 -0.005062061 -0.006433719 3 6 -0.002396108 -0.006396573 0.009220136 4 6 -0.008437628 0.006780103 -0.005287994 5 6 0.001741441 0.008148048 0.007912585 6 1 0.009763478 -0.002978509 0.007883874 7 1 0.008229477 -0.005001435 -0.008421209 8 1 -0.001462992 -0.005176345 -0.013717299 9 1 0.006197518 0.013784076 -0.002324838 10 8 0.002584611 0.005808103 0.048749901 11 8 -0.039265749 0.003144504 -0.026068177 12 8 0.004655401 -0.005459380 0.015979058 13 1 0.002282822 0.010024947 -0.021566541 14 8 -0.001488699 -0.002437078 -0.021899728 15 1 -0.004306235 -0.008517425 0.021974866 16 6 0.047123083 -0.001439373 0.012000547 17 8 -0.027815167 0.003197219 -0.003053787 18 8 -0.018181209 -0.027568400 -0.026153925 19 6 -0.002149991 0.014455240 0.015880970 20 1 0.008221444 0.007954212 -0.000027544 21 1 -0.006436632 0.004150182 0.001144565 22 1 -0.001272614 0.000634448 0.000857138 23 6 -0.002373135 -0.000005421 -0.018953723 24 6 0.006635622 0.001346095 0.031377371 25 6 0.003811532 0.003865552 -0.002646951 26 6 -0.004694768 0.002996901 0.001647438 27 6 -0.000831846 0.002506398 -0.015779426 28 1 -0.006842432 0.005518686 0.013771566 29 1 -0.008911037 0.011662108 -0.001222627 30 1 0.009681697 0.006460401 0.008564986 31 1 0.011478847 -0.000752814 -0.003184567 32 1 0.007262549 -0.002901243 -0.026208277 33 8 -0.022805021 -0.005695830 0.008507014 34 8 0.018445885 -0.005537138 0.001131091 35 8 -0.017938894 0.005051367 -0.006430936 36 1 0.018130066 -0.004005189 -0.001959748 37 8 -0.009748805 0.016080833 0.012967171 38 1 0.004803599 -0.022281674 -0.005216967 39 6 -0.024294587 0.021601552 -0.011900365 40 8 0.022262971 -0.033244969 0.001474435 41 8 0.014318790 -0.010015298 0.011302642 42 6 0.003538887 0.006932001 -0.007348650 43 6 0.007971086 0.009461163 0.016669616 44 6 -0.004233267 -0.005068290 -0.000487634 45 6 -0.003828647 0.010212445 -0.006324962 46 6 0.009873798 0.001730811 -0.011540974 47 1 -0.011112683 -0.002382075 0.002427994 48 1 -0.006954212 0.012444760 -0.004086327 49 1 -0.002103881 0.001839253 0.015725179 50 1 0.004979562 -0.000126034 0.014695014 51 1 0.016356762 0.004276663 -0.012439468 52 8 -0.026711566 -0.002812613 -0.028869797 53 8 0.007270344 -0.029345786 0.020537323 54 8 -0.010883336 0.005006385 -0.015836399 55 1 0.015976225 0.003294546 0.018642764 56 8 -0.016149730 0.007575764 0.004388408 57 1 0.013587818 -0.018607285 -0.004038863 58 6 -0.014916744 0.027414747 -0.009648505 59 8 0.014105406 -0.033245283 0.011214777 60 8 0.006916680 -0.015456528 -0.002053540 61 6 -0.002304977 0.012113645 0.001316469 62 1 -0.001691394 -0.000441938 0.000635800 63 1 0.002395245 -0.002172488 -0.002216485 64 1 -0.003799715 0.005413143 -0.003136557 65 6 -0.005168936 -0.000505064 0.009635384 66 6 0.008165228 -0.008786798 -0.002418822 67 6 0.003004714 -0.003019732 -0.007311183 68 6 0.000909003 -0.009585028 0.011185786 69 6 0.001161863 -0.004717390 0.013048118 70 1 0.004266629 -0.002012773 -0.011206818 71 1 -0.005354734 -0.012040398 0.010968042 72 1 0.012604743 -0.005300783 -0.008099331 73 1 0.015040811 0.007551972 0.001918844 74 1 -0.011970657 0.005227266 0.005602648 75 8 -0.003902253 -0.009499154 -0.020757824 76 8 -0.020729849 0.028461872 -0.003090561 77 1 0.017494046 -0.008820732 0.010410017 78 8 0.004446169 0.006559094 -0.013252327 79 1 -0.003021502 -0.000062446 0.022669113 80 8 -0.015802015 0.003108115 0.004537797 81 1 0.004186898 0.002962664 -0.021737720 82 6 0.006721236 -0.029232258 0.005275683 83 8 -0.007380642 0.037311488 0.000390685 84 8 -0.006209244 0.013255742 -0.005695596 85 6 0.004369006 -0.008765562 0.003224994 86 1 -0.001335916 0.000627089 0.000161749 87 1 -0.000388419 -0.006173937 -0.003033666 88 1 0.000277445 0.001008684 -0.001113477 89 6 -0.009533027 0.007459872 -0.003147502 90 1 0.000255256 -0.001712484 0.001195330 91 1 -0.000729450 0.006710770 0.002533427 92 1 0.000758390 0.000557653 -0.000529147 93 19 0.003388080 -0.002707339 -0.006574942 ------------------------------------------------------------------- Cartesian Forces: Max 0.048749901 RMS 0.012237022 Leave Link 716 at Thu Oct 23 11:06:50 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 0.051956220 RMS 0.009139149 Search for a local minimum. Step number 1 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91391D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00294 0.00307 0.00313 0.00327 Eigenvalues --- 0.00344 0.00485 0.00567 0.00573 0.00718 Eigenvalues --- 0.00728 0.00734 0.00740 0.00746 0.00768 Eigenvalues --- 0.00878 0.00988 0.01091 0.01144 0.01243 Eigenvalues --- 0.01277 0.01296 0.01323 0.01477 0.01484 Eigenvalues --- 0.01495 0.01497 0.01500 0.01510 0.01538 Eigenvalues --- 0.01570 0.01578 0.01584 0.01595 0.01613 Eigenvalues --- 0.01615 0.01635 0.01639 0.01694 0.01709 Eigenvalues --- 0.01834 0.01923 0.02080 0.02094 0.02225 Eigenvalues --- 0.02245 0.02321 0.02726 0.02853 0.02964 Eigenvalues --- 0.03136 0.03285 0.03417 0.04207 0.04282 Eigenvalues --- 0.04395 0.04448 0.04473 0.04517 0.04545 Eigenvalues --- 0.04548 0.04658 0.04744 0.04744 0.04814 Eigenvalues --- 0.04837 0.04851 0.04925 0.05014 0.05022 Eigenvalues --- 0.05172 0.05184 0.05291 0.05422 0.05620 Eigenvalues --- 0.05712 0.05791 0.05885 0.06242 0.06306 Eigenvalues --- 0.06317 0.06446 0.06527 0.06640 0.06746 Eigenvalues --- 0.06872 0.06981 0.07068 0.07080 0.07142 Eigenvalues --- 0.07192 0.07299 0.07333 0.07439 0.08207 Eigenvalues --- 0.08262 0.08459 0.09486 0.09789 0.09976 Eigenvalues --- 0.10008 0.10037 0.10059 0.10113 0.10187 Eigenvalues --- 0.10641 0.10647 0.10767 0.10953 0.10988 Eigenvalues --- 0.11007 0.11014 0.11022 0.11714 0.12085 Eigenvalues --- 0.13045 0.14597 0.14865 0.14976 0.15303 Eigenvalues --- 0.15956 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 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.16362 0.16505 Eigenvalues --- 0.16712 0.17109 0.17421 0.18454 0.18489 Eigenvalues --- 0.18589 0.18873 0.18934 0.19035 0.19660 Eigenvalues --- 0.19665 0.19837 0.20083 0.20225 0.20321 Eigenvalues --- 0.24026 0.24536 0.24564 0.24949 0.24979 Eigenvalues --- 0.24988 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25064 0.25568 0.25593 0.26046 0.26113 Eigenvalues --- 0.26267 0.26329 0.26437 0.26697 0.26961 Eigenvalues --- 0.27184 0.27188 0.29038 0.29133 0.29251 Eigenvalues --- 0.30525 0.31054 0.31066 0.31198 0.31455 Eigenvalues --- 0.31464 0.31550 0.31579 0.31611 0.31629 Eigenvalues --- 0.31715 0.31738 0.31905 0.31926 0.31955 Eigenvalues --- 0.31982 0.32016 0.32114 0.32240 0.32396 Eigenvalues --- 0.33657 0.33666 0.33900 0.33993 0.34222 Eigenvalues --- 0.34228 0.34240 0.34243 0.34248 0.34342 Eigenvalues --- 0.34419 0.34453 0.34465 0.39585 0.39800 Eigenvalues --- 0.39922 0.40395 0.40795 0.40957 0.41002 Eigenvalues --- 0.41029 0.41299 0.42337 0.43038 0.43109 Eigenvalues --- 0.43244 0.43300 0.43417 0.43751 0.44129 Eigenvalues --- 0.44295 0.44426 0.44646 0.44677 0.44919 Eigenvalues --- 0.44964 0.45653 0.45840 0.47071 0.48646 Eigenvalues --- 0.50851 0.51056 0.53005 0.53320 0.54258 Eigenvalues --- 0.55368 0.57151 0.57674 0.57959 0.58026 Eigenvalues --- 0.58066 0.58086 0.58143 0.58189 0.96211 Eigenvalues --- 0.97482 0.98768 0.98865 RFO step: Lambda=-1.25312694D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.14390138 RMS(Int)= 0.00238757 Iteration 2 RMS(Cart)= 0.00637895 RMS(Int)= 0.00011707 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00011703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011703 ITry= 1 IFail=0 DXMaxC= 7.31D-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 2.53772 -0.00639 0.00000 -0.00502 -0.00509 2.53263 R2 2.60498 -0.00938 0.00000 -0.00777 -0.00779 2.59719 R3 2.83425 -0.00019 0.00000 -0.00025 -0.00025 2.83400 R4 2.94507 -0.00980 0.00000 -0.01590 -0.01587 2.92920 R5 2.10876 -0.01492 0.00000 -0.01991 -0.01991 2.08886 R6 2.69305 0.02551 0.00000 0.02869 0.02874 2.72179 R7 2.65652 0.01739 0.00000 0.01805 0.01805 2.67458 R8 2.93949 -0.00770 0.00000 -0.01279 -0.01273 2.92676 R9 2.10926 -0.01214 0.00000 -0.01621 -0.01621 2.09305 R10 2.67623 0.00727 0.00000 0.00777 0.00777 2.68400 R11 2.84372 0.00204 0.00000 0.00187 0.00182 2.84553 R12 2.11326 -0.01146 0.00000 -0.01537 -0.01537 2.09789 R13 2.66754 0.01233 0.00000 0.01302 0.01302 2.68055 R14 2.07897 -0.01471 0.00000 -0.01892 -0.01892 2.06006 R15 2.70214 0.00595 0.00000 0.00660 0.00660 2.70874 R16 1.79293 0.02310 0.00000 0.01946 0.01946 1.81240 R17 1.79102 0.02347 0.00000 0.01971 0.01971 1.81074 R18 2.59017 0.02012 0.00000 0.01885 0.01885 2.60902 R19 2.29097 0.00908 0.00000 0.00484 0.00484 2.29581 R20 2.66103 0.02696 0.00000 0.02818 0.02818 2.68920 R21 2.07912 -0.00875 0.00000 -0.01125 -0.01125 2.06787 R22 2.06629 -0.00115 0.00000 -0.00145 -0.00145 2.06484 R23 2.07342 0.00025 0.00000 0.00032 0.00032 2.07374 R24 2.94845 -0.00710 0.00000 -0.01260 -0.01272 2.93573 R25 2.11368 -0.01375 0.00000 -0.01846 -0.01846 2.09522 R26 2.69303 0.00391 0.00000 0.00503 0.00499 2.69802 R27 2.89925 -0.00890 0.00000 -0.01272 -0.01272 2.88653 R28 2.92492 -0.00829 0.00000 -0.01211 -0.01203 2.91290 R29 2.13629 -0.03464 0.00000 -0.04778 -0.04778 2.08851 R30 2.67938 0.00755 0.00000 0.00983 0.00991 2.68928 R31 2.61257 0.01523 0.00000 0.01479 0.01479 2.62736 R32 2.96670 0.00415 0.00000 0.00567 0.00573 2.97242 R33 2.11561 -0.01204 0.00000 -0.01620 -0.01620 2.09941 R34 2.65317 0.00761 0.00000 0.00786 0.00786 2.66104 R35 2.96317 -0.00705 0.00000 -0.01148 -0.01153 2.95164 R36 2.11674 -0.01251 0.00000 -0.01686 -0.01686 2.09988 R37 2.65948 0.01092 0.00000 0.01139 0.01139 2.67087 R38 2.10407 -0.01119 0.00000 -0.01484 -0.01484 2.08923 R39 5.50252 -0.00449 0.00000 -0.01890 -0.01890 5.48362 R40 2.69826 -0.00089 0.00000 -0.00098 -0.00098 2.69728 R41 1.81506 0.01816 0.00000 0.01589 0.01589 1.83095 R42 1.79187 0.02307 0.00000 0.01940 0.01940 1.81128 R43 2.56656 -0.01493 0.00000 -0.01347 -0.01347 2.55309 R44 2.30195 0.00456 0.00000 0.00249 0.00249 2.30444 R45 2.67369 0.01573 0.00000 0.01675 0.01675 2.69044 R46 2.94222 -0.01667 0.00000 -0.02755 -0.02761 2.91462 R47 2.11620 -0.01057 0.00000 -0.01423 -0.01423 2.10197 R48 2.69031 -0.00289 0.00000 -0.00152 -0.00159 2.68872 R49 2.89483 -0.00497 0.00000 -0.00706 -0.00706 2.88777 R50 2.95422 -0.01200 0.00000 -0.01867 -0.01854 2.93569 R51 2.12610 -0.02048 0.00000 -0.02791 -0.02791 2.09819 R52 2.68341 0.02173 0.00000 0.02588 0.02592 2.70933 R53 2.65690 0.00831 0.00000 0.00863 0.00863 2.66553 R54 2.96358 0.00049 0.00000 -0.00049 -0.00044 2.96314 R55 2.11529 -0.01348 0.00000 -0.01813 -0.01813 2.09716 R56 2.66300 0.00566 0.00000 0.00594 0.00594 2.66894 R57 2.93598 -0.00693 0.00000 -0.01122 -0.01131 2.92468 R58 2.11836 -0.01401 0.00000 -0.01891 -0.01891 2.09945 R59 2.67301 0.01099 0.00000 0.01169 0.01169 2.68470 R60 2.10815 -0.01524 0.00000 -0.02031 -0.02031 2.08784 R61 2.70487 0.00083 0.00000 0.00093 0.00093 2.70579 R62 1.79204 0.02464 0.00000 0.02073 0.02073 1.81277 R63 1.79238 0.02293 0.00000 0.01930 0.01930 1.81168 R64 2.58814 -0.00697 0.00000 -0.00651 -0.00651 2.58163 R65 2.29136 -0.00525 0.00000 -0.00280 -0.00280 2.28856 R66 2.67535 0.01523 0.00000 0.01625 0.01625 2.69160 R67 2.06914 -0.00112 0.00000 -0.00142 -0.00142 2.06772 R68 2.07498 -0.00175 0.00000 -0.00223 -0.00223 2.07275 R69 2.06756 -0.00105 0.00000 -0.00133 -0.00133 2.06623 R70 2.93206 -0.01293 0.00000 -0.01888 -0.01885 2.91321 R71 2.11852 -0.01209 0.00000 -0.01632 -0.01632 2.10220 R72 2.69645 -0.00182 0.00000 -0.00251 -0.00251 2.69393 R73 2.89726 -0.00802 0.00000 -0.01143 -0.01143 2.88584 R74 2.94994 -0.01035 0.00000 -0.01580 -0.01584 2.93410 R75 2.10636 -0.01166 0.00000 -0.01551 -0.01551 2.09085 R76 2.66565 0.01574 0.00000 0.01677 0.01671 2.68236 R77 2.64312 0.00879 0.00000 0.00895 0.00895 2.65207 R78 2.93807 -0.01003 0.00000 -0.01429 -0.01429 2.92379 R79 2.11017 -0.01311 0.00000 -0.01752 -0.01752 2.09266 R80 2.64524 0.00921 0.00000 0.00941 0.00941 2.65465 R81 2.94685 -0.01487 0.00000 -0.02289 -0.02283 2.92402 R82 2.10979 -0.01184 0.00000 -0.01582 -0.01582 2.09397 R83 2.65370 0.01936 0.00000 0.02002 0.02002 2.67372 R84 2.12337 -0.01653 0.00000 -0.02245 -0.02245 2.10092 R85 1.79141 0.02215 0.00000 0.01861 0.01861 1.81002 R86 1.79530 0.02274 0.00000 0.01924 0.01924 1.81453 R87 1.79969 0.02188 0.00000 0.01865 0.01865 1.81834 R88 2.56949 -0.01435 0.00000 -0.01301 -0.01301 2.55648 R89 2.29664 0.00011 0.00000 0.00006 0.00006 2.29670 R90 2.67159 0.01360 0.00000 0.01444 0.01444 2.68603 R91 2.06927 -0.00087 0.00000 -0.00111 -0.00111 2.06816 R92 2.06552 -0.00128 0.00000 -0.00161 -0.00161 2.06391 R93 2.06948 -0.00083 0.00000 -0.00105 -0.00105 2.06842 R94 2.06923 -0.00138 0.00000 -0.00176 -0.00176 2.06747 R95 2.06572 -0.00181 0.00000 -0.00229 -0.00229 2.06343 R96 2.06958 -0.00066 0.00000 -0.00084 -0.00084 2.06874 A1 2.17368 -0.00560 0.00000 -0.00940 -0.00948 2.16420 A2 2.20066 0.01952 0.00000 0.03118 0.03122 2.23187 A3 1.90874 -0.01395 0.00000 -0.02182 -0.02178 1.88696 A4 1.95883 0.00634 0.00000 0.00132 0.00062 1.95945 A5 1.99620 -0.01882 0.00000 -0.03030 -0.03024 1.96595 A6 1.95669 -0.01354 0.00000 -0.02101 -0.02092 1.93577 A7 1.90357 -0.00073 0.00000 -0.00143 -0.00145 1.90212 A8 2.01157 -0.00814 0.00000 -0.02521 -0.02592 1.98566 A9 1.61240 0.03826 0.00000 0.08765 0.08784 1.70024 A10 1.88839 0.00710 0.00000 0.01403 0.01410 1.90249 A11 1.90805 -0.00304 0.00000 -0.00762 -0.00755 1.90050 A12 1.95297 -0.00535 0.00000 -0.01105 -0.01125 1.94172 A13 1.93403 -0.00722 0.00000 -0.01824 -0.01829 1.91574 A14 1.85009 0.00448 0.00000 0.01297 0.01306 1.86315 A15 1.92954 0.00412 0.00000 0.01013 0.01016 1.93970 A16 1.89283 0.00614 0.00000 0.00767 0.00777 1.90059 A17 1.91514 -0.00230 0.00000 -0.00872 -0.00873 1.90640 A18 1.86326 -0.00681 0.00000 -0.00938 -0.00942 1.85384 A19 1.90480 -0.00380 0.00000 -0.00467 -0.00465 1.90016 A20 1.97428 0.00270 0.00000 0.00552 0.00547 1.97975 A21 1.91265 0.00395 0.00000 0.00904 0.00901 1.92166 A22 2.10320 -0.00251 0.00000 -0.00677 -0.00688 2.09631 A23 2.11275 0.00103 0.00000 0.00330 0.00335 2.11610 A24 2.06279 0.00145 0.00000 0.00375 0.00381 2.06660 A25 2.06048 0.01591 0.00000 0.02647 0.02649 2.08697 A26 2.12716 0.00141 0.00000 0.00223 0.00223 2.12939 A27 1.86406 0.00961 0.00000 0.02000 0.02000 1.88406 A28 1.86499 0.00856 0.00000 0.01781 0.01781 1.88280 A29 2.17631 -0.01014 0.00000 -0.01644 -0.01655 2.15976 A30 2.22450 -0.04241 0.00000 -0.06762 -0.06767 2.15683 A31 1.87769 0.05196 0.00000 0.08187 0.08173 1.95942 A32 2.11804 0.04234 0.00000 0.06700 0.06700 2.18504 A33 1.95096 0.00496 0.00000 0.01036 0.01031 1.96127 A34 1.79096 0.00942 0.00000 0.01930 0.01924 1.81020 A35 1.96337 0.00034 0.00000 0.00103 0.00099 1.96436 A36 1.92712 -0.00833 0.00000 -0.01803 -0.01811 1.90901 A37 1.90405 -0.00170 0.00000 -0.00299 -0.00302 1.90102 A38 1.92538 -0.00463 0.00000 -0.00960 -0.00964 1.91574 A39 1.91680 0.00022 0.00000 -0.00064 -0.00059 1.91621 A40 1.94610 0.00041 0.00000 0.00158 0.00151 1.94761 A41 1.95769 -0.00564 0.00000 -0.01211 -0.01214 1.94555 A42 1.84942 -0.00036 0.00000 0.00274 0.00271 1.85212 A43 1.91380 0.00180 0.00000 0.00347 0.00342 1.91723 A44 1.87650 0.00397 0.00000 0.00597 0.00606 1.88255 A45 1.83060 0.01001 0.00000 0.01931 0.01926 1.84986 A46 2.01100 -0.01346 0.00000 -0.02152 -0.02169 1.98931 A47 2.11007 0.00684 0.00000 0.01592 0.01601 2.12608 A48 1.95046 -0.00511 0.00000 -0.01745 -0.01725 1.93321 A49 1.75546 -0.01192 0.00000 -0.02744 -0.02743 1.72803 A50 1.79157 0.01248 0.00000 0.02656 0.02648 1.81804 A51 1.85248 0.00583 0.00000 0.01322 0.01332 1.86580 A52 1.88738 -0.00501 0.00000 -0.00981 -0.00974 1.87764 A53 1.99258 0.00187 0.00000 0.00154 0.00148 1.99406 A54 1.92907 -0.00120 0.00000 -0.00618 -0.00622 1.92285 A55 1.90319 -0.00683 0.00000 -0.01321 -0.01317 1.89002 A56 1.89886 0.00520 0.00000 0.01390 0.01389 1.91274 A57 1.95238 0.00660 0.00000 0.01542 0.01536 1.96775 A58 1.91841 -0.00761 0.00000 -0.02272 -0.02266 1.89574 A59 1.95090 0.00399 0.00000 0.01219 0.01222 1.96312 A60 1.86627 -0.00247 0.00000 -0.00741 -0.00727 1.85900 A61 1.86829 -0.00457 0.00000 -0.00821 -0.00844 1.85985 A62 1.90474 0.00393 0.00000 0.01046 0.01050 1.91524 A63 1.79479 0.00680 0.00000 0.01275 0.01272 1.80751 A64 2.01303 0.00159 0.00000 0.00557 0.00550 2.01853 A65 1.92474 -0.00520 0.00000 -0.01328 -0.01326 1.91148 A66 1.84081 -0.00519 0.00000 -0.00467 -0.00469 1.83612 A67 1.95846 -0.00069 0.00000 -0.00209 -0.00206 1.95640 A68 1.92737 0.00287 0.00000 0.00265 0.00269 1.93006 A69 1.95466 -0.03375 0.00000 -0.05340 -0.05340 1.90126 A70 1.97858 0.01165 0.00000 0.02782 0.02788 2.00646 A71 2.15646 0.02880 0.00000 0.04558 0.04558 2.20203 A72 1.84324 0.00635 0.00000 0.01321 0.01321 1.85645 A73 1.86540 0.00676 0.00000 0.01408 0.01408 1.87948 A74 1.95605 -0.01002 0.00000 -0.01589 -0.01590 1.94015 A75 2.24936 -0.01817 0.00000 -0.02878 -0.02879 2.22058 A76 2.07769 0.02817 0.00000 0.04455 0.04454 2.12222 A77 2.08191 -0.01030 0.00000 -0.01629 -0.01629 2.06562 A78 1.90360 0.00294 0.00000 0.00684 0.00689 1.91049 A79 1.94521 -0.00569 0.00000 -0.01584 -0.01585 1.92936 A80 1.98007 -0.00537 0.00000 -0.01123 -0.01123 1.96884 A81 1.87603 0.00207 0.00000 0.01060 0.01057 1.88660 A82 1.86162 -0.00188 0.00000 -0.00531 -0.00537 1.85625 A83 1.89275 0.00845 0.00000 0.01654 0.01652 1.90927 A84 1.92427 -0.00171 0.00000 -0.01446 -0.01481 1.90946 A85 2.02502 -0.01486 0.00000 -0.02521 -0.02531 1.99970 A86 1.97238 -0.00602 0.00000 -0.00692 -0.00685 1.96553 A87 1.92007 0.00259 0.00000 0.00598 0.00554 1.92561 A88 1.93672 -0.00428 0.00000 -0.01276 -0.01321 1.92352 A89 1.67281 0.02716 0.00000 0.06133 0.06138 1.73418 A90 1.94074 0.00412 0.00000 0.00759 0.00770 1.94844 A91 1.87436 -0.00530 0.00000 -0.01311 -0.01317 1.86119 A92 1.97666 -0.00413 0.00000 -0.01050 -0.01063 1.96602 A93 1.92923 -0.00432 0.00000 -0.01249 -0.01257 1.91666 A94 1.83384 0.00536 0.00000 0.01651 0.01651 1.85034 A95 1.90953 0.00440 0.00000 0.01232 0.01232 1.92186 A96 1.94327 0.00169 0.00000 0.00073 0.00067 1.94393 A97 1.91654 -0.00009 0.00000 -0.00560 -0.00555 1.91099 A98 1.96362 -0.00460 0.00000 -0.00442 -0.00443 1.95919 A99 1.88365 -0.00340 0.00000 -0.00331 -0.00332 1.88033 A100 1.86210 0.00379 0.00000 0.00512 0.00515 1.86725 A101 1.89183 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-0.00051 -0.92828 D222 1.17614 -0.00264 0.00000 -0.00774 -0.00770 1.16844 D223 -3.12830 0.00387 0.00000 0.01235 0.01234 -3.11596 D224 1.17454 -0.00371 0.00000 -0.01028 -0.01027 1.16427 D225 -3.00473 -0.00514 0.00000 -0.01750 -0.01747 -3.02220 D226 -1.02599 0.00138 0.00000 0.00258 0.00258 -1.02341 D227 -3.13201 0.00158 0.00000 0.00670 0.00669 -3.12532 D228 -1.02809 0.00016 0.00000 -0.00053 -0.00051 -1.02860 D229 0.95065 0.00667 0.00000 0.01955 0.01954 0.97019 D230 -1.09762 0.00064 0.00000 0.00627 0.00628 -1.09135 D231 1.08812 0.00244 0.00000 0.00589 0.00582 1.09395 D232 -3.12701 0.00117 0.00000 0.00557 0.00563 -3.12138 D233 -1.07376 -0.00194 0.00000 -0.00438 -0.00436 -1.07812 D234 1.02360 -0.00135 0.00000 -0.00306 -0.00309 1.02051 D235 3.09934 -0.00030 0.00000 0.00053 0.00044 3.09979 D236 3.08248 0.00214 0.00000 0.00827 0.00832 3.09080 D237 -1.10335 0.00273 0.00000 0.00959 0.00960 -1.09375 D238 0.97240 0.00379 0.00000 0.01317 0.01313 0.98553 D239 1.12888 -0.00126 0.00000 -0.00541 -0.00535 1.12353 D240 -3.05695 -0.00067 0.00000 -0.00409 -0.00408 -3.06103 D241 -0.98121 0.00039 0.00000 -0.00050 -0.00054 -0.98175 D242 0.82516 0.00175 0.00000 0.00666 0.00661 0.83177 D243 -1.34530 0.00288 0.00000 0.01234 0.01228 -1.33302 D244 2.90467 0.00204 0.00000 0.00894 0.00903 2.91371 D245 -3.13138 0.00004 0.00000 0.00126 0.00130 -3.13008 D246 0.04900 -0.00024 0.00000 -0.00203 -0.00208 0.04692 D247 1.06195 -0.00288 0.00000 -0.00751 -0.00747 1.05448 D248 3.12527 -0.00002 0.00000 0.00001 0.00001 3.12527 D249 -1.09491 0.00302 0.00000 0.00801 0.00797 -1.08693 Item Value Threshold Converged? Maximum Force 0.051956 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.730585 0.001800 NO RMS Displacement 0.146926 0.001200 NO Predicted change in Energy=-6.209560D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:06:51 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681114 -0.719547 2.552795 2 6 0 -3.859962 -1.074848 0.454826 3 6 0 -4.829136 0.010880 0.988307 4 6 0 -5.102925 -0.251321 2.489969 5 6 0 -3.787134 -0.353079 3.215052 6 1 0 -5.777842 -0.044487 0.419394 7 1 0 -5.679743 0.598974 2.910360 8 1 0 -3.743114 -0.035016 4.256825 9 1 0 -4.349188 -2.061157 0.356290 10 8 0 -2.681704 -1.215749 1.271123 11 8 0 -3.213068 -0.638426 -0.725941 12 8 0 -4.252226 1.305558 0.897363 13 1 0 -4.302101 1.587721 -0.017912 14 8 0 -5.873689 -1.440598 2.550372 15 1 0 -6.034524 -1.640291 3.473630 16 6 0 -1.259538 -0.650691 3.025498 17 8 0 -0.754638 0.382283 3.789818 18 8 0 -0.393334 -1.422317 2.664612 19 6 0 -1.519275 1.457167 4.323735 20 1 0 -2.302147 1.112656 5.006267 21 1 0 -0.785855 2.045324 4.880589 22 1 0 -1.976188 2.077453 3.542253 23 6 0 -2.981496 -0.035396 -2.983208 24 6 0 -1.007381 -1.103978 -2.123222 25 6 0 -1.510724 -2.480247 -2.601304 26 6 0 -3.079386 -2.458281 -2.487503 27 6 0 -3.632024 -1.072065 -2.026357 28 1 0 -3.177270 -0.321933 -4.036243 29 1 0 -1.087812 -3.247910 -1.918607 30 1 0 -3.510779 -2.651604 -3.493145 31 1 0 -4.735990 -1.055192 -2.083498 32 1 0 -1.263376 -1.042249 -1.049859 33 8 0 -1.561482 -0.005245 -2.838061 34 8 0 0.348486 -0.807473 -2.041064 35 8 0 -1.168450 -2.791188 -3.931371 36 1 0 -0.203079 -2.870789 -3.953384 37 8 0 -3.567838 -3.413159 -1.567057 38 1 0 -3.352874 -4.282783 -1.908001 39 6 0 -3.509140 1.374171 -2.722577 40 8 0 -4.606104 1.630020 -3.468571 41 8 0 -3.061808 2.196658 -1.941239 42 6 0 1.834556 0.869450 -2.773067 43 6 0 2.674636 -0.367503 -0.855825 44 6 0 3.287364 -1.356665 -1.885137 45 6 0 2.376863 -1.509893 -3.152505 46 6 0 1.209861 -0.493483 -3.135023 47 1 0 2.730299 1.046974 -3.408187 48 1 0 3.381391 -2.334586 -1.368979 49 1 0 2.978623 -1.318569 -4.066595 50 1 0 0.694125 -0.444983 -4.110897 51 1 0 1.832948 -0.860994 -0.325890 52 8 0 2.248262 0.883352 -1.411803 53 8 0 3.624549 0.106191 0.073094 54 8 0 4.548779 -0.934946 -2.360205 55 1 0 5.138310 -0.882888 -1.605249 56 8 0 1.798603 -2.804175 -3.246231 57 1 0 2.509987 -3.434240 -3.372929 58 6 0 0.887491 2.041420 -3.027561 59 8 0 1.006581 3.047106 -2.110637 60 8 0 0.127841 2.142764 -3.965278 61 6 0 0.114125 4.150247 -2.234442 62 1 0 0.384020 4.774932 -3.091284 63 1 0 -0.930246 3.831418 -2.338000 64 1 0 0.259680 4.704493 -1.303232 65 6 0 4.237488 -0.630491 2.327541 66 6 0 5.509409 1.383756 2.630630 67 6 0 4.440046 2.230400 1.888736 68 6 0 3.060568 1.532664 1.952284 69 6 0 3.196494 0.079231 1.439189 70 1 0 3.861590 -0.604093 3.374210 71 1 0 4.753635 2.352209 0.833687 72 1 0 2.678953 1.514354 2.992420 73 1 0 2.217065 -0.440024 1.523429 74 1 0 6.533960 1.697125 2.354434 75 8 0 5.507252 0.013884 2.258783 76 8 0 5.251105 1.480397 4.006678 77 1 0 6.036285 1.204679 4.480904 78 8 0 4.409446 3.553915 2.358605 79 1 0 4.160233 3.536794 3.285753 80 8 0 2.046572 2.239841 1.264115 81 1 0 2.385580 2.483482 0.397174 82 6 0 4.473918 -2.094523 1.963119 83 8 0 5.270318 -2.705641 2.870003 84 8 0 4.002111 -2.696435 1.018553 85 6 0 5.589986 -4.073379 2.652189 86 1 0 6.119434 -4.214101 1.704748 87 1 0 6.242047 -4.321375 3.492519 88 1 0 4.692388 -4.699590 2.667768 89 6 0 -5.195131 2.923367 -3.383276 90 1 0 -4.486297 3.701792 -3.680884 91 1 0 -6.026502 2.873078 -4.089378 92 1 0 -5.564255 3.126496 -2.372868 93 19 0 -0.433441 1.545043 -0.031224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0691489 0.0400817 0.0357632 Leave Link 202 at Thu Oct 23 11:06:51 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9329.5702500733 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= 93 NActive= 93 NUniq= 93 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 Oct 23 11:06:51 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= 883 RedAO= T EigKep= 9.87D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 787 791 798 799 804 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:06:54 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:06:54 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.024672 -0.002772 -0.018711 Rot= 0.999997 0.001756 0.000541 0.001390 Ang= 0.26 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.78980727937 Leave Link 401 at Thu Oct 23 11:07:14 2014, MaxMem= 1048576000 cpu: 156.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 770000000 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= -3495.96380052548 DIIS: error= 2.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.96380052548 IErMin= 1 ErrMin= 2.38D-03 ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-02 BMatP= 3.75D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 GapD= 0.912 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.10D-04 MaxDP=1.93D-02 OVMax= 2.35D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.10D-04 CP: 9.99D-01 E= -3496.02513893607 Delta-E= -0.061338410587 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02513893607 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 3.75D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.358D-01 0.964D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.354D-01 0.965D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=1.18D-02 DE=-6.13D-02 OVMax= 2.07D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-04 CP: 9.99D-01 9.71D-01 E= -3496.02255597422 Delta-E= 0.002582961850 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.02513893607 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-03 BMatP= 2.40D-03 IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01 Coeff-Com: -0.344D-01 0.637D+00 0.397D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: -0.780D-02 0.659D+00 0.349D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.00D-05 MaxDP=8.96D-03 DE= 2.58D-03 OVMax= 1.53D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.84D-05 CP: 9.99D-01 1.02D+00 5.01D-01 E= -3496.02737427968 Delta-E= -0.004818305459 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.02737427968 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 2.40D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.220D-01 0.290D+00 0.169D+00 0.563D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.290D+00 0.169D+00 0.563D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.55D-03 DE=-4.82D-03 OVMax= 1.99D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 9.99D-01 1.03D+00 4.63D-01 6.11D-01 E= -3496.02746120313 Delta-E= -0.000086923450 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.02746120313 IErMin= 5 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.840D-02 0.927D-01 0.500D-01 0.337D+00 0.528D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.140D+00 0.860D+00 Coeff: -0.839D-02 0.926D-01 0.500D-01 0.337D+00 0.529D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=6.31D-04 DE=-8.69D-05 OVMax= 9.25D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 9.99D-01 1.03D+00 4.64D-01 6.83D-01 6.76D-01 E= -3496.02748101005 Delta-E= -0.000019806921 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.02748101005 IErMin= 6 ErrMin= 3.49D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 2.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.180D-01 0.875D-02 0.118D+00 0.278D+00 0.579D+00 Coeff: -0.205D-02 0.180D-01 0.875D-02 0.118D+00 0.278D+00 0.579D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.10D-04 DE=-1.98D-05 OVMax= 3.92D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 9.99D-01 1.03D+00 4.66D-01 7.04D-01 7.14D-01 CP: 7.17D-01 E= -3496.02748229268 Delta-E= -0.000001282628 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.02748229268 IErMin= 7 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-03-0.364D-04-0.525D-03 0.349D-01 0.115D+00 0.371D+00 Coeff-Com: 0.479D+00 Coeff: -0.309D-03-0.364D-04-0.525D-03 0.349D-01 0.115D+00 0.371D+00 Coeff: 0.479D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.84D-07 MaxDP=1.28D-04 DE=-1.28D-06 OVMax= 2.86D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.33D-07 CP: 9.99D-01 1.03D+00 4.67D-01 7.02D-01 7.27D-01 CP: 7.60D-01 5.31D-01 E= -3496.02748264289 Delta-E= -0.000000350212 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.02748264289 IErMin= 8 ErrMin= 4.36D-06 ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 4.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.311D-02-0.180D-02 0.288D-02 0.287D-01 0.144D+00 Coeff-Com: 0.298D+00 0.531D+00 Coeff: 0.137D-03-0.311D-02-0.180D-02 0.288D-02 0.287D-01 0.144D+00 Coeff: 0.298D+00 0.531D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=3.57D-05 DE=-3.50D-07 OVMax= 9.01D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 9.99D-01 1.03D+00 4.67D-01 7.03D-01 7.29D-01 CP: 7.70D-01 6.16D-01 5.90D-01 E= -3496.02748268789 Delta-E= -0.000000045002 Rises=F Damp=F DIIS: error= 8.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.02748268789 IErMin= 9 ErrMin= 8.32D-07 ErrMax= 8.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 5.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-04-0.162D-02-0.869D-03-0.161D-02 0.470D-02 0.412D-01 Coeff-Com: 0.110D+00 0.282D+00 0.566D+00 Coeff: 0.981D-04-0.162D-02-0.869D-03-0.161D-02 0.470D-02 0.412D-01 Coeff: 0.110D+00 0.282D+00 0.566D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=7.37D-06 DE=-4.50D-08 OVMax= 1.52D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.39D-08 CP: 9.99D-01 1.03D+00 4.67D-01 7.03D-01 7.30D-01 CP: 7.74D-01 6.20D-01 6.55D-01 7.52D-01 E= -3496.02748269111 Delta-E= -0.000000003223 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.02748269111 IErMin=10 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04-0.445D-03-0.214D-03-0.131D-02-0.141D-02 0.241D-02 Coeff-Com: 0.181D-01 0.811D-01 0.311D+00 0.591D+00 Coeff: 0.344D-04-0.445D-03-0.214D-03-0.131D-02-0.141D-02 0.241D-02 Coeff: 0.181D-01 0.811D-01 0.311D+00 0.591D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=3.27D-06 DE=-3.22D-09 OVMax= 4.09D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 9.99D-01 1.03D+00 4.67D-01 7.03D-01 7.30D-01 CP: 7.75D-01 6.23D-01 6.65D-01 8.15D-01 7.86D-01 E= -3496.02748269107 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.02748269111 IErMin=11 ErrMin= 2.50D-07 ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 5.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-05-0.249D-04 0.286D-05-0.554D-03-0.156D-02-0.471D-02 Coeff-Com: -0.531D-02 0.817D-02 0.111D+00 0.377D+00 0.516D+00 Coeff: 0.622D-05-0.249D-04 0.286D-05-0.554D-03-0.156D-02-0.471D-02 Coeff: -0.531D-02 0.817D-02 0.111D+00 0.377D+00 0.516D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=2.30D-06 DE= 4.73D-11 OVMax= 2.93D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.69D-09 CP: 9.99D-01 1.03D+00 4.67D-01 7.03D-01 7.30D-01 CP: 7.75D-01 6.23D-01 6.69D-01 8.35D-01 8.44D-01 CP: 6.58D-01 E= -3496.02748269120 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.02748269120 IErMin=12 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-06 0.481D-04 0.315D-04-0.163D-03-0.787D-03-0.335D-02 Coeff-Com: -0.608D-02-0.735D-02 0.222D-01 0.148D+00 0.329D+00 0.518D+00 Coeff: -0.883D-06 0.481D-04 0.315D-04-0.163D-03-0.787D-03-0.335D-02 Coeff: -0.608D-02-0.735D-02 0.222D-01 0.148D+00 0.329D+00 0.518D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=6.07D-07 DE=-1.33D-10 OVMax= 9.85D-07 SCF Done: E(RB3LYP) = -3496.02748269 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0076 KE= 3.469762443454D+03 PE=-2.683020469315D+04 EE= 1.053484451693D+04 Leave Link 502 at Thu Oct 23 11:13:13 2014, MaxMem= 1048576000 cpu: 2856.8 (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 Oct 23 11:13:13 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 11:13:13 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 Oct 23 11:14:45 2014, MaxMem= 1048576000 cpu: 729.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.78177457D+00 7.59772805D-01 5.86305757D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227404 -0.002668158 -0.000556628 2 6 0.008897810 -0.000618463 0.000687884 3 6 -0.000033449 -0.002451231 0.005200794 4 6 -0.004827594 0.003216126 -0.003116445 5 6 0.000939094 0.006924251 0.004203574 6 1 0.004830650 -0.001653916 0.004688055 7 1 0.005015665 -0.002854960 -0.005533862 8 1 0.001003892 -0.001499071 -0.006004163 9 1 0.004707884 0.007973150 -0.000993268 10 8 -0.004110828 0.005298129 0.014525951 11 8 -0.019594521 -0.001100601 -0.009198472 12 8 -0.000010147 -0.003240852 0.009703302 13 1 0.003451430 0.003923969 -0.010688750 14 8 -0.001185613 -0.001954904 -0.012512735 15 1 -0.002494864 -0.004489949 0.010890342 16 6 0.034637304 0.003199433 0.007930541 17 8 -0.017128351 -0.008443309 -0.005987877 18 8 -0.014352938 -0.005821746 -0.008856139 19 6 -0.002768071 0.006570656 0.004487311 20 1 0.003144151 0.001483726 0.001073320 21 1 -0.002851342 0.001610797 0.000151277 22 1 0.000058075 -0.001413727 -0.000245227 23 6 0.001521072 -0.001489686 -0.012037647 24 6 0.004219627 0.006643868 0.017975190 25 6 0.003169525 0.003140511 -0.001600133 26 6 -0.004156419 0.000143610 0.006294767 27 6 0.003339222 0.000375309 -0.007882470 28 1 -0.006219127 0.003812089 0.008893124 29 1 -0.006279731 0.006939586 0.000079415 30 1 0.006886579 0.003630109 0.004483103 31 1 0.006733173 -0.001668107 -0.004623535 32 1 -0.003568076 -0.004518493 -0.010632739 33 8 -0.013578985 -0.002743068 0.007865668 34 8 0.009430932 -0.009496804 -0.001664549 35 8 -0.004825464 0.004385548 -0.004060037 36 1 0.008214615 -0.003398166 -0.001117086 37 8 -0.003395392 0.009145909 0.006142625 38 1 0.002044399 -0.011817962 -0.002424838 39 6 -0.015183659 0.014397693 -0.007591517 40 8 0.016661224 -0.020252460 0.002537749 41 8 0.007301826 -0.006221386 0.004393903 42 6 0.006360373 0.005170832 -0.006057838 43 6 0.009702599 0.009327051 0.011744375 44 6 -0.001576934 -0.002381319 -0.001247332 45 6 -0.004932052 0.001462516 -0.002738455 46 6 0.006786464 0.000516285 -0.007655562 47 1 -0.006784622 -0.001860906 0.000870432 48 1 -0.004318851 0.007118344 -0.002874264 49 1 -0.000084288 0.002220294 0.010321794 50 1 0.001039292 -0.001191091 0.008912577 51 1 0.009035027 0.004187344 -0.007229634 52 8 -0.014734043 -0.001901768 -0.011606899 53 8 -0.000178538 -0.021516271 0.005744862 54 8 -0.005638966 0.003461967 -0.009190106 55 1 0.007088853 0.002571975 0.010412813 56 8 -0.013264497 0.005655857 0.001355448 57 1 0.007186170 -0.009025730 -0.001827839 58 6 -0.009885058 0.017344370 -0.010722047 59 8 0.007064966 -0.022370491 0.008783288 60 8 0.007912103 -0.008376296 0.001638960 61 6 -0.004655700 0.011641925 -0.000921909 62 1 -0.000392811 -0.000669862 0.000448591 63 1 0.002383670 -0.001598097 -0.000704483 64 1 -0.001694475 0.003009461 -0.002504558 65 6 -0.003833812 0.001651651 0.006489430 66 6 0.004148200 -0.008693033 -0.001155383 67 6 0.001645010 0.002170379 -0.005249890 68 6 0.000834964 -0.006833354 0.008882946 69 6 0.000092583 -0.002286996 0.008791978 70 1 0.002532780 -0.001036997 -0.006740182 71 1 -0.003138569 -0.008839248 0.006257883 72 1 0.008345893 -0.002823577 -0.004918440 73 1 0.008775602 0.003794920 0.001555537 74 1 -0.007903934 0.003756488 0.004413153 75 8 -0.000452734 -0.002166083 -0.012150499 76 8 -0.011395113 0.014848431 -0.003799690 77 1 0.009110337 -0.004625855 0.006405626 78 8 0.000980365 0.004877890 -0.006387237 79 1 -0.000396278 -0.001333239 0.012005364 80 8 -0.011037489 0.003749848 -0.002259971 81 1 0.005774462 0.000930332 -0.011286279 82 6 0.005939856 -0.020046632 0.003768035 83 8 -0.007448986 0.023771144 -0.001990333 84 8 -0.003141136 0.008215173 -0.001608684 85 6 0.003827204 -0.008022187 0.002044233 86 1 -0.001037727 0.000683511 0.000091290 87 1 -0.000308685 -0.003138752 -0.002110955 88 1 0.000094485 0.001020409 -0.000751298 89 6 -0.007573770 0.006788519 -0.001264464 90 1 0.000404948 -0.001336766 0.000732683 91 1 0.000147697 0.003546955 0.001737206 92 1 0.000739597 -0.000023655 -0.000400011 93 19 -0.001560605 -0.004393118 -0.000934039 ------------------------------------------------------------------- Cartesian Forces: Max 0.034637304 RMS 0.007245058 Leave Link 716 at Thu Oct 23 11:14:45 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 0.027479249 RMS 0.004587400 Search for a local minimum. Step number 2 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45874D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.15D-02 DEPred=-6.21D-02 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D-01 1.1857D+00 Trust test= 8.29D-01 RLast= 3.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00295 0.00306 0.00313 0.00327 Eigenvalues --- 0.00344 0.00488 0.00560 0.00571 0.00735 Eigenvalues --- 0.00751 0.00755 0.00760 0.00764 0.00768 Eigenvalues --- 0.00884 0.01000 0.01088 0.01210 0.01250 Eigenvalues --- 0.01284 0.01294 0.01397 0.01477 0.01484 Eigenvalues --- 0.01495 0.01496 0.01500 0.01510 0.01538 Eigenvalues --- 0.01570 0.01576 0.01587 0.01595 0.01615 Eigenvalues --- 0.01626 0.01638 0.01645 0.01694 0.01709 Eigenvalues --- 0.01830 0.01909 0.02081 0.02093 0.02225 Eigenvalues --- 0.02245 0.02319 0.02749 0.02869 0.02983 Eigenvalues --- 0.03152 0.03288 0.03391 0.04312 0.04320 Eigenvalues --- 0.04368 0.04406 0.04483 0.04543 0.04572 Eigenvalues --- 0.04642 0.04691 0.04743 0.04779 0.04839 Eigenvalues --- 0.04911 0.04952 0.04970 0.04999 0.05120 Eigenvalues --- 0.05190 0.05219 0.05320 0.05425 0.05653 Eigenvalues --- 0.05805 0.05852 0.06001 0.06269 0.06345 Eigenvalues --- 0.06381 0.06447 0.06502 0.06685 0.06790 Eigenvalues --- 0.06943 0.07005 0.07018 0.07097 0.07172 Eigenvalues --- 0.07197 0.07262 0.07342 0.07423 0.08127 Eigenvalues --- 0.08231 0.08423 0.09367 0.09570 0.09904 Eigenvalues --- 0.09927 0.10043 0.10094 0.10121 0.10162 Eigenvalues --- 0.10591 0.10683 0.10838 0.10865 0.10871 Eigenvalues --- 0.10895 0.10901 0.11042 0.11796 0.12233 Eigenvalues --- 0.12668 0.14446 0.14846 0.14954 0.15188 Eigenvalues --- 0.15798 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16070 0.16307 0.16457 0.16519 Eigenvalues --- 0.16934 0.17262 0.17359 0.18234 0.18527 Eigenvalues --- 0.18772 0.18860 0.18998 0.19309 0.19558 Eigenvalues --- 0.19692 0.19810 0.20102 0.20345 0.21025 Eigenvalues --- 0.22864 0.24063 0.24529 0.24584 0.24949 Eigenvalues --- 0.24983 0.24991 0.24997 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25091 Eigenvalues --- 0.25564 0.25590 0.26032 0.26117 0.26234 Eigenvalues --- 0.26300 0.26407 0.26643 0.26882 0.27109 Eigenvalues --- 0.27178 0.28995 0.29108 0.29235 0.29901 Eigenvalues --- 0.30780 0.31055 0.31142 0.31326 0.31459 Eigenvalues --- 0.31509 0.31565 0.31594 0.31620 0.31687 Eigenvalues --- 0.31731 0.31849 0.31916 0.31941 0.31968 Eigenvalues --- 0.32004 0.32102 0.32228 0.32396 0.33523 Eigenvalues --- 0.33656 0.33897 0.33990 0.34221 0.34227 Eigenvalues --- 0.34240 0.34242 0.34247 0.34342 0.34418 Eigenvalues --- 0.34452 0.34464 0.36915 0.39630 0.39713 Eigenvalues --- 0.39915 0.40793 0.40880 0.40940 0.41025 Eigenvalues --- 0.41232 0.42006 0.42411 0.42732 0.43097 Eigenvalues --- 0.43204 0.43320 0.43378 0.43720 0.44125 Eigenvalues --- 0.44294 0.44412 0.44653 0.44781 0.44958 Eigenvalues --- 0.45628 0.45811 0.46991 0.47133 0.48687 Eigenvalues --- 0.51031 0.52702 0.53195 0.54184 0.54657 Eigenvalues --- 0.55877 0.57148 0.57717 0.57976 0.58038 Eigenvalues --- 0.58076 0.58122 0.58162 0.58903 0.96214 Eigenvalues --- 0.97491 0.98731 0.99363 RFO step: Lambda=-5.25823684D-02 EMin= 2.31016715D-03 Quartic linear search produced a step of 0.65606. Iteration 1 RMS(Cart)= 0.24822412 RMS(Int)= 0.00856727 Iteration 2 RMS(Cart)= 0.01998867 RMS(Int)= 0.00045247 Iteration 3 RMS(Cart)= 0.00017945 RMS(Int)= 0.00044736 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00044736 ITry= 1 IFail=0 DXMaxC= 1.44D+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 2.53263 -0.00205 -0.00334 -0.00160 -0.00506 2.52757 R2 2.59719 -0.00685 -0.00511 -0.01471 -0.01988 2.57731 R3 2.83400 0.00012 -0.00016 0.00063 0.00047 2.83447 R4 2.92920 -0.00727 -0.01041 -0.02716 -0.03750 2.89170 R5 2.08886 -0.00911 -0.01306 -0.02634 -0.03940 2.04946 R6 2.72179 0.00254 0.01885 -0.00737 0.01152 2.73330 R7 2.67458 -0.00102 0.01184 -0.01252 -0.00067 2.67391 R8 2.92676 -0.00745 -0.00835 -0.02892 -0.03718 2.88958 R9 2.09305 -0.00646 -0.01063 -0.01750 -0.02813 2.06492 R10 2.68400 0.00208 0.00510 0.00261 0.00771 2.69171 R11 2.84553 0.00172 0.00119 0.00693 0.00807 2.85361 R12 2.09789 -0.00689 -0.01008 -0.01991 -0.02999 2.06790 R13 2.68055 0.00734 0.00854 0.01641 0.02495 2.70550 R14 2.06006 -0.00613 -0.01241 -0.01364 -0.02605 2.03401 R15 2.70874 -0.00038 0.00433 -0.00479 -0.00046 2.70828 R16 1.81240 0.01117 0.01277 0.01807 0.03084 1.84323 R17 1.81074 0.01185 0.01293 0.01950 0.03244 1.84317 R18 2.60902 -0.00759 0.01237 -0.03033 -0.01796 2.59106 R19 2.29581 -0.00390 0.00318 -0.00785 -0.00467 2.29113 R20 2.68920 0.00958 0.01849 0.01531 0.03380 2.72300 R21 2.06787 -0.00205 -0.00738 -0.00173 -0.00912 2.05876 R22 2.06484 -0.00097 -0.00095 -0.00297 -0.00392 2.06092 R23 2.07374 -0.00065 0.00021 -0.00275 -0.00254 2.07120 R24 2.93573 -0.00664 -0.00835 -0.02917 -0.03741 2.89832 R25 2.09522 -0.00833 -0.01211 -0.02418 -0.03629 2.05894 R26 2.69802 -0.00268 0.00327 -0.00905 -0.00574 2.69228 R27 2.88653 -0.00369 -0.00834 -0.00900 -0.01734 2.86919 R28 2.91290 -0.00879 -0.00789 -0.03558 -0.04350 2.86940 R29 2.08851 -0.01054 -0.03134 -0.01743 -0.04878 2.03974 R30 2.68928 0.00324 0.00650 0.00962 0.01606 2.70534 R31 2.62736 0.00577 0.00970 0.00914 0.01884 2.64620 R32 2.97242 -0.00275 0.00376 -0.01956 -0.01586 2.95656 R33 2.09941 -0.00714 -0.01063 -0.02056 -0.03118 2.06823 R34 2.66104 0.00550 0.00516 0.01290 0.01806 2.67909 R35 2.95164 -0.00604 -0.00756 -0.02276 -0.03033 2.92131 R36 2.09988 -0.00736 -0.01106 -0.02115 -0.03221 2.06767 R37 2.67087 0.00469 0.00747 0.00872 0.01619 2.68706 R38 2.08923 -0.00651 -0.00974 -0.01831 -0.02804 2.06119 R39 5.48362 -0.00469 -0.01240 -0.07455 -0.08696 5.39666 R40 2.69728 0.00323 -0.00064 0.01128 0.01064 2.70792 R41 1.83095 0.00849 0.01042 0.01399 0.02441 1.85536 R42 1.81128 0.01204 0.01273 0.02017 0.03290 1.84418 R43 2.55309 -0.01241 -0.00884 -0.02622 -0.03506 2.51803 R44 2.30444 0.00130 0.00163 0.00093 0.00256 2.30701 R45 2.69044 0.01081 0.01099 0.02577 0.03675 2.72719 R46 2.91462 -0.00394 -0.01811 -0.00693 -0.02521 2.88941 R47 2.10197 -0.00626 -0.00933 -0.01802 -0.02736 2.07462 R48 2.68872 0.00024 -0.00104 0.00207 0.00076 2.68947 R49 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0.00071 0.00473 0.00384 0.00732 -2.82900 D219 -0.67872 -0.00554 -0.01573 -0.04132 -0.05679 -0.73551 D220 1.29046 0.00251 0.00488 0.00133 0.00719 1.29765 D221 -0.92828 -0.00035 -0.00033 0.00788 0.00757 -0.92070 D222 1.16844 -0.00132 -0.00505 -0.00009 -0.00510 1.16334 D223 -3.11596 0.00333 0.00810 0.04379 0.05183 -3.06413 D224 1.16427 -0.00245 -0.00674 -0.01513 -0.02175 1.14252 D225 -3.02220 -0.00342 -0.01146 -0.02311 -0.03442 -3.05661 D226 -1.02341 0.00123 0.00169 0.02077 0.02251 -1.00090 D227 -3.12532 0.00144 0.00439 0.01924 0.02364 -3.10168 D228 -1.02860 0.00047 -0.00033 0.01126 0.01097 -1.01763 D229 0.97019 0.00512 0.01282 0.05514 0.06789 1.03808 D230 -1.09135 0.00163 0.00412 0.02872 0.03289 -1.05846 D231 1.09395 0.00165 0.00382 0.02270 0.02612 1.12007 D232 -3.12138 0.00157 0.00369 0.02699 0.03103 -3.09035 D233 -1.07812 -0.00295 -0.00286 -0.03876 -0.04135 -1.11947 D234 1.02051 -0.00109 -0.00203 -0.02273 -0.02510 0.99541 D235 3.09979 -0.00014 0.00029 -0.00958 -0.00976 3.09003 D236 3.09080 -0.00040 0.00546 -0.02262 -0.01673 3.07407 D237 -1.09375 0.00145 0.00630 -0.00660 -0.00049 -1.09424 D238 0.98553 0.00241 0.00861 0.00656 0.01485 1.00038 D239 1.12353 -0.00492 -0.00351 -0.07359 -0.07661 1.04692 D240 -3.06103 -0.00306 -0.00268 -0.05756 -0.06037 -3.12139 D241 -0.98175 -0.00211 -0.00036 -0.04441 -0.04502 -1.02677 D242 0.83177 0.00068 0.00434 -0.00547 -0.00086 0.83091 D243 -1.33302 0.00148 0.00806 0.01659 0.02414 -1.30888 D244 2.91371 0.00036 0.00593 -0.00110 0.00507 2.91877 D245 -3.13008 0.00009 0.00085 0.00339 0.00462 -3.12546 D246 0.04692 -0.00029 -0.00136 -0.00642 -0.00815 0.03877 D247 1.05448 -0.00179 -0.00490 -0.01091 -0.01554 1.03894 D248 3.12527 -0.00002 0.00000 0.00013 0.00012 3.12539 D249 -1.08693 0.00191 0.00523 0.01218 0.01717 -1.06977 Item Value Threshold Converged? Maximum Force 0.027479 0.000450 NO RMS Force 0.004587 0.000300 NO Maximum Displacement 1.438367 0.001800 NO RMS Displacement 0.254892 0.001200 NO Predicted change in Energy=-4.561176D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:14:45 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531347 -0.806255 2.571472 2 6 0 -3.710015 -1.140445 0.452731 3 6 0 -4.723926 -0.169685 1.061985 4 6 0 -4.975723 -0.532141 2.526008 5 6 0 -3.654058 -0.561003 3.255844 6 1 0 -5.665378 -0.274033 0.517197 7 1 0 -5.599677 0.252257 2.965173 8 1 0 -3.622453 -0.295312 4.298407 9 1 0 -4.111179 -2.138497 0.314329 10 8 0 -2.520457 -1.219421 1.271752 11 8 0 -3.200943 -0.619318 -0.760287 12 8 0 -4.217201 1.161059 1.026743 13 1 0 -4.256291 1.501776 0.113627 14 8 0 -5.664537 -1.786705 2.489371 15 1 0 -5.832880 -2.089010 3.401298 16 6 0 -1.101327 -0.669024 3.002780 17 8 0 -0.749819 0.347737 3.852857 18 8 0 -0.250079 -1.367953 2.496000 19 6 0 -1.649434 1.253779 4.520776 20 1 0 -2.319820 0.742854 5.211016 21 1 0 -1.012283 1.925311 5.097382 22 1 0 -2.242758 1.835581 3.806100 23 6 0 -3.029239 0.096352 -2.938760 24 6 0 -1.015803 -0.986527 -2.101930 25 6 0 -1.468080 -2.310678 -2.691570 26 6 0 -3.028037 -2.349369 -2.578276 27 6 0 -3.626027 -1.017617 -2.069718 28 1 0 -3.236946 -0.100621 -3.990027 29 1 0 -1.056317 -3.092918 -2.046283 30 1 0 -3.418432 -2.491353 -3.590517 31 1 0 -4.714086 -1.048136 -2.139670 32 1 0 -1.329334 -1.077950 -1.073141 33 8 0 -1.619170 0.143683 -2.740728 34 8 0 0.358779 -0.728573 -2.032292 35 8 0 -1.089044 -2.512766 -4.042647 36 1 0 -0.110589 -2.590852 -4.064681 37 8 0 -3.498783 -3.363040 -1.699210 38 1 0 -3.257387 -4.237555 -2.058831 39 6 0 -3.591819 1.450350 -2.544475 40 8 0 -4.689805 1.708691 -3.253836 41 8 0 -3.125504 2.159827 -1.667216 42 6 0 1.913868 0.879962 -2.891014 43 6 0 2.679704 -0.299152 -0.865102 44 6 0 3.209417 -1.357069 -1.844134 45 6 0 2.294080 -1.529136 -3.099484 46 6 0 1.217540 -0.457032 -3.146834 47 1 0 2.808015 0.956658 -3.523368 48 1 0 3.213000 -2.295361 -1.286805 49 1 0 2.921411 -1.419120 -3.986577 50 1 0 0.705285 -0.438326 -4.103710 51 1 0 1.815928 -0.706291 -0.356677 52 8 0 2.308009 0.944640 -1.525001 53 8 0 3.649594 0.050334 0.093322 54 8 0 4.504118 -1.010425 -2.304700 55 1 0 5.082483 -0.939420 -1.519676 56 8 0 1.588507 -2.773567 -3.132216 57 1 0 2.229742 -3.503469 -3.218785 58 6 0 1.052800 2.070528 -3.305239 59 8 0 1.180223 3.131295 -2.463356 60 8 0 0.396665 2.079173 -4.316190 61 6 0 0.428124 4.300684 -2.863890 62 1 0 0.881173 4.759996 -3.745428 63 1 0 -0.604392 4.029669 -3.099151 64 1 0 0.469943 5.000545 -2.027185 65 6 0 4.127429 -0.583837 2.413224 66 6 0 5.483765 1.386287 2.636401 67 6 0 4.525441 2.206615 1.758630 68 6 0 3.118195 1.602986 1.794191 69 6 0 3.185376 0.119918 1.445487 70 1 0 3.726160 -0.470063 3.426416 71 1 0 4.894907 2.170412 0.734404 72 1 0 2.702244 1.711575 2.796968 73 1 0 2.186404 -0.308235 1.525712 74 1 0 6.517207 1.646624 2.409265 75 8 0 5.432132 -0.015546 2.351930 76 8 0 5.126633 1.699288 3.964016 77 1 0 5.860237 1.445473 4.554041 78 8 0 4.561059 3.572723 2.121259 79 1 0 4.279148 3.635749 3.054866 80 8 0 2.211741 2.278265 0.906729 81 1 0 2.675937 2.364561 0.047632 82 6 0 4.262743 -2.073287 2.138002 83 8 0 4.991751 -2.642390 3.102129 84 8 0 3.760014 -2.652266 1.196687 85 6 0 5.216363 -4.055823 2.953049 86 1 0 5.736473 -4.263254 2.014390 87 1 0 5.832479 -4.359591 3.799130 88 1 0 4.266553 -4.596809 2.963152 89 6 0 -5.340287 2.971661 -2.999848 90 1 0 -4.648360 3.793973 -3.194253 91 1 0 -6.187712 3.021660 -3.681838 92 1 0 -5.687531 3.028518 -1.964608 93 19 0 -0.742592 1.327319 0.350221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0680109 0.0411208 0.0359761 Leave Link 202 at Thu Oct 23 11:14:45 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9348.3218831774 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= 93 NActive= 93 NUniq= 93 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 Oct 23 11:14:45 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= 883 RedAO= T EigKep= 9.29D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 810 811 811 811 811 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:14:48 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:14:48 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.004933 -0.001455 0.017968 Rot= 0.999998 -0.001376 -0.000810 -0.001327 Ang= -0.24 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.81293249814 Leave Link 401 at Thu Oct 23 11:15:08 2014, MaxMem= 1048576000 cpu: 157.5 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 780000000 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= -3495.81872837931 DIIS: error= 6.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.81872837931 IErMin= 1 ErrMin= 6.79D-03 ErrMax= 6.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.929 Goal= None Shift= 0.000 GapD= 0.929 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.08D-04 MaxDP=3.45D-02 OVMax= 5.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.08D-04 CP: 9.98D-01 E= -3496.03505408100 Delta-E= -0.216325701696 Rises=F Damp=F DIIS: error= 2.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03505408100 IErMin= 2 ErrMin= 2.01D-03 ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-03 BMatP= 1.26D-01 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: 0.340D-01 0.966D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.333D-01 0.967D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=2.92D-02 DE=-2.16D-01 OVMax= 3.38D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.58D-04 CP: 9.97D-01 9.82D-01 E= -3496.02410352976 Delta-E= 0.010950551246 Rises=F Damp=F DIIS: error= 4.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.03505408100 IErMin= 2 ErrMin= 2.01D-03 ErrMax= 4.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 8.46D-03 IDIUse=3 WtCom= 1.33D-01 WtEn= 8.67D-01 Coeff-Com: -0.403D-01 0.660D+00 0.380D+00 Coeff-En: 0.000D+00 0.685D+00 0.315D+00 Coeff: -0.538D-02 0.682D+00 0.324D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=1.83D-02 DE= 1.10D-02 OVMax= 2.40D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.74D-05 CP: 9.98D-01 1.03D+00 4.94D-01 E= -3496.04281181415 Delta-E= -0.018708284395 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04281181415 IErMin= 4 ErrMin= 4.22D-04 ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-04 BMatP= 8.46D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: -0.248D-01 0.304D+00 0.142D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.247D-01 0.302D+00 0.142D+00 0.581D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=3.86D-03 DE=-1.87D-02 OVMax= 3.75D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 9.98D-01 1.04D+00 4.45D-01 6.55D-01 E= -3496.04310057141 Delta-E= -0.000288757261 Rises=F Damp=F DIIS: error= 3.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04310057141 IErMin= 5 ErrMin= 3.12D-04 ErrMax= 3.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 4.62D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: -0.875D-02 0.876D-01 0.292D-01 0.367D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.177D+00 0.823D+00 Coeff: -0.872D-02 0.873D-01 0.291D-01 0.366D+00 0.526D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.40D-03 DE=-2.89D-04 OVMax= 1.76D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.05D-06 CP: 9.98D-01 1.05D+00 4.44D-01 7.54D-01 6.69D-01 E= -3496.04318933480 Delta-E= -0.000088763389 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04318933480 IErMin= 6 ErrMin= 4.80D-05 ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-06 BMatP= 1.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.111D-01 0.493D-03 0.112D+00 0.239D+00 0.638D+00 Coeff: -0.164D-02 0.111D-01 0.493D-03 0.112D+00 0.239D+00 0.638D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=4.47D-04 DE=-8.88D-05 OVMax= 6.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 9.98D-01 1.05D+00 4.47D-01 7.67D-01 7.05D-01 CP: 7.49D-01 E= -3496.04319246529 Delta-E= -0.000003130492 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04319246529 IErMin= 7 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 4.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03-0.239D-02-0.272D-02 0.316D-01 0.960D-01 0.402D+00 Coeff-Com: 0.476D+00 Coeff: -0.117D-03-0.239D-02-0.272D-02 0.316D-01 0.960D-01 0.402D+00 Coeff: 0.476D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.33D-04 DE=-3.13D-06 OVMax= 3.86D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.15D-07 CP: 9.98D-01 1.05D+00 4.48D-01 7.70D-01 7.13D-01 CP: 7.89D-01 5.72D-01 E= -3496.04319342231 Delta-E= -0.000000957021 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04319342231 IErMin= 8 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.362D-02-0.193D-02 0.191D-02 0.231D-01 0.155D+00 Coeff-Com: 0.306D+00 0.519D+00 Coeff: 0.200D-03-0.362D-02-0.193D-02 0.191D-02 0.231D-01 0.155D+00 Coeff: 0.306D+00 0.519D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=6.45D-05 DE=-9.57D-07 OVMax= 1.13D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 9.98D-01 1.05D+00 4.48D-01 7.69D-01 7.16D-01 CP: 8.03D-01 6.40D-01 6.66D-01 E= -3496.04319356603 Delta-E= -0.000000143717 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04319356603 IErMin= 9 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.164D-02-0.720D-03-0.240D-02 0.188D-02 0.384D-01 Coeff-Com: 0.111D+00 0.277D+00 0.577D+00 Coeff: 0.115D-03-0.164D-02-0.720D-03-0.240D-02 0.188D-02 0.384D-01 Coeff: 0.111D+00 0.277D+00 0.577D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=1.62D-05 DE=-1.44D-07 OVMax= 2.55D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 9.98D-01 1.05D+00 4.48D-01 7.70D-01 7.17D-01 CP: 8.08D-01 6.51D-01 7.03D-01 7.66D-01 E= -3496.04319357527 Delta-E= -0.000000009240 Rises=F Damp=F DIIS: error= 8.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04319357527 IErMin=10 ErrMin= 8.27D-07 ErrMax= 8.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-04-0.414D-03-0.132D-03-0.163D-02-0.223D-02-0.651D-03 Coeff-Com: 0.189D-01 0.844D-01 0.342D+00 0.560D+00 Coeff: 0.370D-04-0.414D-03-0.132D-03-0.163D-02-0.223D-02-0.651D-03 Coeff: 0.189D-01 0.844D-01 0.342D+00 0.560D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=8.69D-06 DE=-9.24D-09 OVMax= 2.23D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 9.98D-01 1.05D+00 4.48D-01 7.70D-01 7.17D-01 CP: 8.08D-01 6.55D-01 7.23D-01 8.19D-01 6.93D-01 E= -3496.04319357749 Delta-E= -0.000000002225 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04319357749 IErMin=11 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-05-0.160D-04 0.237D-04-0.672D-03-0.165D-02-0.594D-02 Coeff-Com: -0.435D-02 0.116D-01 0.128D+00 0.349D+00 0.525D+00 Coeff: 0.652D-05-0.160D-04 0.237D-04-0.672D-03-0.165D-02-0.594D-02 Coeff: -0.435D-02 0.116D-01 0.128D+00 0.349D+00 0.525D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=4.67D-06 DE=-2.22D-09 OVMax= 1.03D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 9.98D-01 1.05D+00 4.48D-01 7.70D-01 7.17D-01 CP: 8.08D-01 6.56D-01 7.27D-01 8.42D-01 7.85D-01 CP: 6.23D-01 E= -3496.04319357769 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04319357769 IErMin=12 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-11 BMatP= 4.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-05 0.509D-04 0.338D-04-0.172D-03-0.672D-03-0.354D-02 Coeff-Com: -0.545D-02-0.555D-02 0.293D-01 0.132D+00 0.318D+00 0.536D+00 Coeff: -0.127D-05 0.509D-04 0.338D-04-0.172D-03-0.672D-03-0.354D-02 Coeff: -0.545D-02-0.555D-02 0.293D-01 0.132D+00 0.318D+00 0.536D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=1.38D-06 DE=-1.96D-10 OVMax= 2.95D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.87D-09 CP: 9.98D-01 1.05D+00 4.48D-01 7.70D-01 7.17D-01 CP: 8.08D-01 6.56D-01 7.28D-01 8.48D-01 7.87D-01 CP: 6.98D-01 6.51D-01 E= -3496.04319357790 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3496.04319357790 IErMin=13 ErrMin= 2.58D-08 ErrMax= 2.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 5.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05 0.275D-04 0.146D-04-0.159D-04-0.160D-03-0.112D-02 Coeff-Com: -0.226D-02-0.418D-02 0.538D-03 0.281D-01 0.102D+00 0.272D+00 Coeff-Com: 0.605D+00 Coeff: -0.132D-05 0.275D-04 0.146D-04-0.159D-04-0.160D-03-0.112D-02 Coeff: -0.226D-02-0.418D-02 0.538D-03 0.281D-01 0.102D+00 0.272D+00 Coeff: 0.605D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=2.52D-07 DE=-2.09D-10 OVMax= 4.11D-07 SCF Done: E(RB3LYP) = -3496.04319358 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0075 KE= 3.470052858815D+03 PE=-2.686880384140D+04 EE= 1.055438590583D+04 Leave Link 502 at Thu Oct 23 11:21:40 2014, MaxMem= 1048576000 cpu: 3122.6 (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 Oct 23 11:21:41 2014, MaxMem= 1048576000 cpu: 5.1 (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 Oct 23 11:21:41 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 Oct 23 11:23:13 2014, MaxMem= 1048576000 cpu: 733.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.58371346D+00 3.28527255D-01 1.67049190D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003551089 -0.002433900 0.000122046 2 6 0.004085493 0.001140378 -0.001107710 3 6 0.003324893 0.001490229 -0.001237115 4 6 -0.000636631 -0.005905885 0.001327865 5 6 -0.004616471 0.000975717 -0.002049006 6 1 -0.002832911 0.001751468 -0.001653445 7 1 -0.002309099 0.001517789 0.000926675 8 1 -0.001355698 -0.000364059 0.001513313 9 1 -0.001040149 -0.004422907 0.001634228 10 8 -0.001121288 0.002775484 -0.012592531 11 8 -0.012740784 0.002146874 0.011577811 12 8 -0.001484143 0.002599854 -0.000141233 13 1 0.002531691 -0.003206229 0.002722815 14 8 0.000372119 0.000651637 0.003542165 15 1 0.001725078 0.002228781 -0.004359980 16 6 -0.003210135 0.004362944 0.007086051 17 8 0.003640624 -0.011549865 -0.004919124 18 8 0.004277925 0.009989213 0.005499959 19 6 -0.000951220 0.003622167 -0.001158965 20 1 0.002589252 -0.001369705 0.001651905 21 1 0.002313499 -0.000745873 -0.001618124 22 1 0.000163453 -0.001681466 -0.000003876 23 6 0.011543103 -0.003411854 -0.000477455 24 6 0.012775772 -0.000569546 -0.010624644 25 6 0.000693707 -0.000631602 -0.011103892 26 6 0.000757093 -0.004442783 0.006026695 27 6 0.004000199 -0.003252975 -0.001129365 28 1 -0.002782039 -0.000010555 -0.003601041 29 1 0.000491300 -0.002519422 0.001918233 30 1 -0.000725037 -0.000945775 -0.003395962 31 1 -0.003206620 -0.000922783 -0.000535453 32 1 0.006403335 0.006987739 0.007676117 33 8 0.001070523 0.001587096 0.004132735 34 8 -0.012078684 0.005275479 0.003753893 35 8 -0.002136936 0.003221645 -0.000242689 36 1 -0.004799436 -0.004140489 0.004282348 37 8 0.000429344 -0.002220550 -0.000952634 38 1 -0.000522395 0.005313133 0.001108442 39 6 0.001255949 -0.001376450 0.000940560 40 8 0.000669205 0.003798541 0.002021711 41 8 -0.004267790 0.002905501 -0.001494530 42 6 0.000902851 -0.000264554 0.006738075 43 6 0.005099756 0.010633949 -0.002015513 44 6 0.001519019 0.002126378 -0.001870990 45 6 -0.000211794 -0.002721019 0.001785279 46 6 0.002111889 -0.002159216 -0.000798099 47 1 0.001505780 -0.003050310 -0.003018753 48 1 0.001730984 -0.004373278 0.001912330 49 1 0.004468063 -0.000899121 -0.001647493 50 1 -0.005731925 -0.000767164 -0.001666822 51 1 -0.005502908 -0.000797495 0.001630310 52 8 0.000705536 0.000132187 0.005253039 53 8 -0.000912559 -0.013434313 -0.009500393 54 8 0.002908506 -0.001469574 0.000381094 55 1 -0.004701303 0.001247640 -0.003395425 56 8 0.007563249 -0.003891913 -0.000770613 57 1 -0.002502726 0.003645757 -0.000154127 58 6 0.003909308 0.008784259 0.011030000 59 8 -0.006187020 -0.006233137 -0.003400747 60 8 -0.001716070 -0.000806107 -0.004201810 61 6 -0.000024833 0.002171773 -0.001019183 62 1 0.000697812 -0.000963046 -0.000737335 63 1 0.000464800 -0.000225385 0.001103345 64 1 0.000980827 -0.002489897 0.000735972 65 6 0.000960153 0.003995147 -0.003515037 66 6 -0.003349095 -0.005401938 -0.001153516 67 6 0.000122001 0.006214616 0.001218988 68 6 -0.005569907 0.006325738 -0.002432457 69 6 -0.000125545 0.006893122 -0.000644394 70 1 -0.001967667 0.000333759 0.002397096 71 1 0.000686837 -0.001394933 -0.003180591 72 1 -0.001921913 0.001700457 0.002819583 73 1 -0.002897305 -0.004406537 0.001082886 74 1 0.002869731 0.002334980 0.002199929 75 8 0.003523644 0.006362448 0.001682346 76 8 0.005115456 -0.005006766 0.003579702 77 1 -0.003974566 0.000045350 -0.002261106 78 8 -0.003188157 0.000542503 0.002390644 79 1 0.004001656 -0.002082741 -0.004249320 80 8 0.003890128 -0.000112446 0.004413602 81 1 -0.008043594 -0.002849001 0.001857410 82 6 0.000222847 0.001627416 -0.000972236 83 8 0.000375666 -0.003914386 -0.001671727 84 8 0.001183545 -0.002429088 0.002556069 85 6 0.000873411 -0.004446744 -0.000197549 86 1 -0.000223285 0.000518014 -0.000090732 87 1 -0.000084652 0.001769489 0.000474336 88 1 -0.000226856 0.000533879 -0.000170840 89 6 -0.002109412 0.003980603 0.001072917 90 1 0.000381245 -0.000303753 0.000052533 91 1 0.000510829 -0.001770633 -0.000702427 92 1 0.000390611 -0.000791500 0.000050405 93 19 0.002751952 -0.000680468 -0.008045451 ------------------------------------------------------------------- Cartesian Forces: Max 0.013434313 RMS 0.003913843 Leave Link 716 at Thu Oct 23 11:23:13 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 0.040392393 RMS 0.004783762 Search for a local minimum. Step number 3 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47838D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.57D-02 DEPred=-4.56D-02 R= 3.44D-01 Trust test= 3.44D-01 RLast= 7.71D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00296 0.00306 0.00313 0.00327 Eigenvalues --- 0.00345 0.00492 0.00546 0.00577 0.00741 Eigenvalues --- 0.00757 0.00771 0.00811 0.00814 0.00819 Eigenvalues --- 0.00889 0.01011 0.01097 0.01220 0.01274 Eigenvalues --- 0.01280 0.01299 0.01390 0.01473 0.01483 Eigenvalues --- 0.01486 0.01495 0.01500 0.01510 0.01538 Eigenvalues --- 0.01560 0.01572 0.01584 0.01595 0.01616 Eigenvalues --- 0.01631 0.01635 0.01659 0.01696 0.01709 Eigenvalues --- 0.01820 0.02020 0.02079 0.02169 0.02225 Eigenvalues --- 0.02247 0.02315 0.02791 0.02975 0.03037 Eigenvalues --- 0.03247 0.03302 0.03387 0.04370 0.04417 Eigenvalues --- 0.04465 0.04490 0.04513 0.04611 0.04629 Eigenvalues --- 0.04705 0.04774 0.04812 0.04829 0.04921 Eigenvalues --- 0.04992 0.05064 0.05101 0.05260 0.05300 Eigenvalues --- 0.05315 0.05429 0.05438 0.05551 0.05708 Eigenvalues --- 0.05909 0.05979 0.06110 0.06201 0.06326 Eigenvalues --- 0.06480 0.06533 0.06577 0.06771 0.06855 Eigenvalues --- 0.06908 0.06993 0.07058 0.07064 0.07127 Eigenvalues --- 0.07179 0.07203 0.07248 0.07298 0.08023 Eigenvalues --- 0.08134 0.08341 0.09108 0.09496 0.09655 Eigenvalues --- 0.09789 0.09980 0.10270 0.10289 0.10296 Eigenvalues --- 0.10437 0.10547 0.10636 0.10675 0.10686 Eigenvalues --- 0.10712 0.10935 0.11246 0.11729 0.12167 Eigenvalues --- 0.13867 0.14545 0.14724 0.14997 0.15089 Eigenvalues --- 0.15754 0.15955 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 0.16000 Eigenvalues --- 0.16038 0.16217 0.16359 0.16443 0.16770 Eigenvalues --- 0.16884 0.17171 0.17586 0.18404 0.18599 Eigenvalues --- 0.18850 0.18945 0.19243 0.19501 0.19604 Eigenvalues --- 0.19723 0.20235 0.20404 0.20620 0.20949 Eigenvalues --- 0.22845 0.24076 0.24516 0.24623 0.24954 Eigenvalues --- 0.24971 0.24986 0.24994 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25114 0.25554 Eigenvalues --- 0.25590 0.26015 0.26079 0.26213 0.26289 Eigenvalues --- 0.26327 0.26605 0.26843 0.27062 0.27173 Eigenvalues --- 0.27599 0.29079 0.29230 0.29515 0.30347 Eigenvalues --- 0.30571 0.31080 0.31152 0.31306 0.31460 Eigenvalues --- 0.31507 0.31564 0.31593 0.31623 0.31683 Eigenvalues --- 0.31730 0.31842 0.31916 0.31947 0.31967 Eigenvalues --- 0.32008 0.32101 0.32228 0.32637 0.33647 Eigenvalues --- 0.33672 0.33908 0.34005 0.34222 0.34228 Eigenvalues --- 0.34240 0.34242 0.34247 0.34346 0.34418 Eigenvalues --- 0.34453 0.34465 0.38940 0.39628 0.39895 Eigenvalues --- 0.40051 0.40765 0.40898 0.40981 0.41143 Eigenvalues --- 0.41213 0.41919 0.42431 0.43001 0.43154 Eigenvalues --- 0.43303 0.43374 0.43686 0.44087 0.44128 Eigenvalues --- 0.44272 0.44426 0.44678 0.44890 0.45291 Eigenvalues --- 0.45649 0.45815 0.46981 0.48111 0.49468 Eigenvalues --- 0.51185 0.52702 0.53173 0.54296 0.55305 Eigenvalues --- 0.56854 0.57109 0.57701 0.57941 0.58022 Eigenvalues --- 0.58072 0.58112 0.58161 0.58443 0.96214 Eigenvalues --- 0.97489 0.98817 0.99351 RFO step: Lambda=-2.58906233D-02 EMin= 2.31985723D-03 Quartic linear search produced a step of -0.35017. Iteration 1 RMS(Cart)= 0.23048835 RMS(Int)= 0.01524383 Iteration 2 RMS(Cart)= 0.23553404 RMS(Int)= 0.00723460 Iteration 3 RMS(Cart)= 0.02130285 RMS(Int)= 0.00015769 Iteration 4 RMS(Cart)= 0.00013062 RMS(Int)= 0.00015221 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015221 ITry= 1 IFail=0 DXMaxC= 2.95D+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 2.52757 0.00491 0.00177 0.00516 0.00699 2.53456 R2 2.57731 0.00672 0.00696 -0.00206 0.00498 2.58229 R3 2.83447 0.01053 -0.00016 0.01819 0.01803 2.85250 R4 2.89170 0.00075 0.01313 -0.01878 -0.00575 2.88595 R5 2.04946 0.00425 0.01380 -0.01025 0.00355 2.05301 R6 2.73330 -0.00467 -0.00403 -0.01576 -0.01979 2.71351 R7 2.67391 -0.00535 0.00024 -0.01827 -0.01804 2.65587 R8 2.88958 0.00120 0.01302 -0.01874 -0.00574 2.88384 R9 2.06492 0.00310 0.00985 -0.00597 0.00388 2.06880 R10 2.69171 -0.00026 -0.00270 0.00071 -0.00198 2.68973 R11 2.85361 -0.00064 -0.00283 0.00473 0.00190 2.85551 R12 2.06790 0.00278 0.01050 -0.00840 0.00210 2.07000 R13 2.70550 -0.00351 -0.00874 0.00640 -0.00234 2.70317 R14 2.03401 0.00134 0.00912 -0.00585 0.00327 2.03728 R15 2.70828 0.00395 0.00016 0.00091 0.00108 2.70936 R16 1.84323 -0.00377 -0.01080 0.00771 -0.00309 1.84014 R17 1.84317 -0.00507 -0.01136 0.00753 -0.00383 1.83935 R18 2.59106 -0.01046 0.00629 -0.03671 -0.03042 2.56064 R19 2.29113 -0.00505 0.00164 -0.00947 -0.00783 2.28330 R20 2.72300 -0.00320 -0.01183 0.00419 -0.00764 2.71536 R21 2.05876 0.00010 0.00319 0.00020 0.00339 2.06215 R22 2.06092 0.00004 0.00137 -0.00201 -0.00064 2.06028 R23 2.07120 -0.00098 0.00089 -0.00369 -0.00280 2.06840 R24 2.89832 0.00624 0.01310 -0.00643 0.00658 2.90490 R25 2.05894 0.00401 0.01271 -0.00914 0.00357 2.06250 R26 2.69228 0.00184 0.00201 -0.00528 -0.00325 2.68903 R27 2.86919 0.00743 0.00607 0.00857 0.01464 2.88383 R28 2.86940 0.00790 0.01523 -0.01132 0.00392 2.87333 R29 2.03974 -0.00355 0.01708 -0.01367 0.00341 2.04315 R30 2.70534 0.00044 -0.00562 0.00537 -0.00016 2.70518 R31 2.64620 -0.01283 -0.00660 -0.00956 -0.01616 2.63004 R32 2.95656 0.00262 0.00555 -0.00960 -0.00405 2.95251 R33 2.06823 0.00312 0.01092 -0.00819 0.00273 2.07096 R34 2.67909 -0.00557 -0.00632 0.00193 -0.00439 2.67470 R35 2.92131 0.00177 0.01062 -0.01054 0.00005 2.92136 R36 2.06767 0.00352 0.01128 -0.00785 0.00343 2.07111 R37 2.68706 -0.00208 -0.00567 0.00263 -0.00304 2.68402 R38 2.06119 0.00326 0.00982 -0.00652 0.00330 2.06449 R39 5.39666 -0.00402 0.03045 -0.10529 -0.07484 5.32182 R40 2.70792 -0.00401 -0.00373 0.00328 -0.00045 2.70748 R41 1.85536 -0.00455 -0.00855 0.00409 -0.00446 1.85090 R42 1.84418 -0.00530 -0.01152 0.00784 -0.00368 1.84050 R43 2.51803 -0.00025 0.01228 -0.01851 -0.00624 2.51179 R44 2.30701 -0.00101 -0.00090 -0.00019 -0.00109 2.30592 R45 2.72719 0.00144 -0.01287 0.01932 0.00645 2.73364 R46 2.88941 -0.00232 0.00883 -0.00659 0.00215 2.89156 R47 2.07462 0.00275 0.00958 -0.00714 0.00244 2.07706 R48 2.68947 -0.00130 -0.00026 0.00241 0.00223 2.69170 R49 2.88483 0.00029 0.00103 0.00266 0.00369 2.88852 R50 2.90200 0.00310 0.01180 -0.01278 -0.00105 2.90095 R51 2.04437 0.00546 0.01885 -0.01387 0.00498 2.04935 R52 2.75190 -0.00524 -0.01491 0.00974 -0.00507 2.74683 R53 2.66002 -0.00983 0.00193 -0.02170 -0.01977 2.64025 R54 2.95387 -0.00210 0.00325 -0.01307 -0.00986 2.94402 R55 2.06233 0.00474 0.01220 -0.00697 0.00523 2.06756 R56 2.67817 -0.00071 -0.00323 0.00243 -0.00080 2.67737 R57 2.87250 0.00875 0.01827 -0.01219 0.00609 2.87859 R58 2.06368 0.00381 0.01253 -0.00875 0.00377 2.06746 R59 2.70403 -0.00226 -0.00677 0.00453 -0.00224 2.70179 R60 2.05135 0.00416 0.01278 -0.00795 0.00482 2.05617 R61 2.70481 0.00866 0.00034 0.01042 0.01077 2.71558 R62 1.84750 -0.00542 -0.01216 0.00829 -0.00387 1.84363 R63 1.84327 -0.00436 -0.01106 0.00781 -0.00325 1.84002 R64 2.57047 -0.00846 0.00391 -0.01371 -0.00980 2.56067 R65 2.27758 0.00445 0.00385 -0.00404 -0.00019 2.27739 R66 2.73426 -0.00234 -0.01494 0.01924 0.00430 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-0.02027 -0.03424 1.23011 D147 -2.91376 -0.00061 0.03247 -0.05319 -0.02078 -2.93455 D148 1.30551 0.00121 0.02212 -0.03438 -0.01243 1.29309 D149 -0.81138 0.00031 0.02449 -0.04616 -0.02172 -0.83310 D150 0.46525 -0.00157 0.01304 -0.02710 -0.01428 0.45097 D151 -1.64098 -0.00049 -0.00719 -0.00513 -0.01235 -1.65332 D152 2.59848 0.00010 0.00104 -0.01679 -0.01577 2.58271 D153 -2.34913 0.01247 0.00678 0.12699 0.13364 -2.21549 D154 -0.26172 0.00973 0.02433 0.10349 0.12773 -0.13399 D155 1.78700 0.01138 0.01491 0.12123 0.13637 1.92337 D156 0.15212 0.00600 -0.00531 0.04616 0.04073 0.19285 D157 2.21686 0.00424 -0.00073 0.02949 0.02859 2.24545 D158 -1.91908 0.00116 -0.01309 0.03609 0.02291 -1.89616 D159 2.18538 0.00317 0.00424 0.02643 0.03059 2.21597 D160 -2.03307 0.00141 0.00882 0.00976 0.01846 -2.01462 D161 0.11418 -0.00167 -0.00354 0.01636 0.01278 0.12696 D162 -1.98210 0.00276 -0.00976 0.04762 0.03793 -1.94417 D163 0.08264 0.00100 -0.00518 0.03095 0.02579 0.10843 D164 2.22989 -0.00208 -0.01754 0.03755 0.02011 2.25000 D165 1.02569 -0.00114 0.01251 -0.02959 -0.01688 1.00881 D166 -3.10204 -0.00100 0.00563 -0.02884 -0.02317 -3.12521 D167 -1.02408 -0.00141 0.00365 -0.02417 -0.02076 -1.04483 D168 -1.17139 0.01312 0.00899 0.02582 0.03487 -1.13652 D169 0.83044 -0.00434 -0.00478 -0.01167 -0.01668 0.81376 D170 2.93971 0.00076 -0.00343 0.00626 0.00257 2.94228 D171 3.05060 0.01278 -0.00320 0.06059 0.05755 3.10815 D172 -1.23075 -0.00468 -0.01698 0.02310 0.00600 -1.22476 D173 0.87851 0.00042 -0.01562 0.04103 0.02525 0.90376 D174 0.98668 0.01138 0.00510 0.04646 0.05168 1.03836 D175 2.98851 -0.00608 -0.00867 0.00896 0.00012 2.98864 D176 -1.18541 -0.00098 -0.00732 0.02690 0.01938 -1.16603 D177 -1.13652 -0.00019 0.00206 -0.00012 0.00204 -1.13448 D178 3.01689 0.00056 -0.00064 -0.00477 -0.00534 3.01156 D179 0.98303 -0.00131 0.00165 -0.01382 -0.01235 0.97068 D180 2.34041 0.00906 -0.03314 0.19710 0.16418 2.50459 D181 -1.85977 0.01001 -0.04059 0.20803 0.16706 -1.69271 D182 0.19784 0.01372 -0.02579 0.20698 0.18136 0.37920 D183 3.09079 -0.00035 0.03624 -0.06090 -0.02441 3.06637 D184 0.02099 -0.00141 0.02838 -0.06336 -0.03522 -0.01423 D185 -1.24298 0.00030 -0.00940 0.02073 0.01142 -1.23156 D186 0.85789 0.00143 0.00235 0.01266 0.01485 0.87273 D187 2.96715 0.00020 -0.00546 0.01703 0.01165 2.97880 D188 3.11695 0.00541 0.00230 0.01413 0.01634 3.13329 D189 1.06735 -0.00311 -0.00735 0.00029 -0.00703 1.06033 D190 -1.01824 0.00054 -0.00514 0.00574 0.00068 -1.01756 D191 1.02130 0.00609 0.00141 0.01585 0.01717 1.03846 D192 -1.02830 -0.00244 -0.00825 0.00200 -0.00620 -1.03450 D193 -3.11389 0.00122 -0.00604 0.00745 0.00151 -3.11239 D194 -1.08782 0.00541 0.00255 0.01695 0.01942 -1.06840 D195 -3.13741 -0.00312 -0.00711 0.00311 -0.00395 -3.14136 D196 1.06018 0.00054 -0.00490 0.00856 0.00376 1.06394 D197 1.01140 0.00239 -0.00026 0.00870 0.00841 1.01981 D198 -1.07112 0.00233 0.00137 0.00823 0.00961 -1.06151 D199 -3.10599 0.00243 0.00543 0.00062 0.00607 -3.09992 D200 -3.03280 -0.00019 0.00709 -0.02153 -0.01445 -3.04725 D201 0.08638 -0.00030 0.00175 -0.01586 -0.01403 0.07235 D202 -0.94747 -0.00010 0.00563 -0.01659 -0.01099 -0.95845 D203 2.17172 -0.00021 0.00030 -0.01092 -0.01057 2.16115 D204 1.10950 -0.00089 0.00272 -0.00945 -0.00682 1.10269 D205 -2.05450 -0.00100 -0.00262 -0.00378 -0.00640 -2.06090 D206 2.88132 0.00161 -0.01015 0.03343 0.02339 2.90470 D207 0.81001 0.00158 -0.02228 0.05184 0.02967 0.83968 D208 -1.19386 0.00151 -0.00916 0.02810 0.01907 -1.17479 D209 0.88142 0.00058 -0.01007 0.02028 0.01023 0.89165 D210 -1.18988 0.00055 -0.02220 0.03869 0.01651 -1.17337 D211 3.08943 0.00048 -0.00908 0.01495 0.00592 3.09535 D212 -1.28108 0.00256 0.00997 0.01041 0.02026 -1.26082 D213 2.93080 0.00253 -0.00215 0.02882 0.02655 2.95734 D214 0.92693 0.00247 0.01097 0.00508 0.01595 0.94288 D215 -0.94082 -0.00077 0.01333 -0.02845 -0.01516 -0.95597 D216 -3.01407 -0.00117 0.00606 -0.02858 -0.02291 -3.03698 D217 1.14105 0.00259 0.01759 -0.02862 -0.01078 1.13027 D218 -2.82900 -0.00057 -0.00256 -0.01076 -0.01296 -2.84196 D219 -0.73551 0.00095 0.01988 -0.03072 -0.01098 -0.74649 D220 1.29765 -0.00266 -0.00252 -0.01348 -0.01621 1.28144 D221 -0.92070 0.00197 -0.00265 0.00174 -0.00085 -0.92156 D222 1.16334 0.00186 0.00178 -0.00516 -0.00335 1.15999 D223 -3.06413 0.00051 -0.01815 0.00827 -0.00987 -3.07401 D224 1.14252 0.00128 0.00761 -0.01142 -0.00379 1.13874 D225 -3.05661 0.00117 0.01205 -0.01833 -0.00629 -3.06290 D226 -1.00090 -0.00018 -0.00788 -0.00490 -0.01281 -1.01371 D227 -3.10168 0.00142 -0.00828 0.01590 0.00767 -3.09401 D228 -1.01763 0.00131 -0.00384 0.00900 0.00517 -1.01246 D229 1.03808 -0.00005 -0.02377 0.02243 -0.00135 1.03673 D230 -1.05846 0.00129 -0.01152 0.04758 0.03604 -1.02242 D231 1.12007 0.00169 -0.00915 0.03181 0.02277 1.14284 D232 -3.09035 0.00191 -0.01087 0.03915 0.02820 -3.06214 D233 -1.11947 0.00681 0.01448 0.01863 0.03300 -1.08647 D234 0.99541 -0.00033 0.00879 -0.00043 0.00852 1.00392 D235 3.09003 -0.00026 0.00342 0.00584 0.00940 3.09943 D236 3.07407 0.00690 0.00586 0.03694 0.04264 3.11671 D237 -1.09424 -0.00024 0.00017 0.01788 0.01816 -1.07608 D238 1.00038 -0.00018 -0.00520 0.02414 0.01904 1.01942 D239 1.04692 0.01141 0.02683 0.02889 0.05553 1.10245 D240 -3.12139 0.00427 0.02114 0.00983 0.03105 -3.09034 D241 -1.02677 0.00434 0.01577 0.01610 0.03193 -0.99484 D242 0.83091 0.00258 0.00030 0.04370 0.04393 0.87484 D243 -1.30888 0.00238 -0.00845 0.04225 0.03396 -1.27492 D244 2.91877 0.00387 -0.00177 0.03987 0.03800 2.95678 D245 -3.12546 -0.00002 -0.00162 0.00131 -0.00043 -3.12589 D246 0.03877 -0.00003 0.00285 -0.00398 -0.00100 0.03776 D247 1.03894 0.00020 0.00544 -0.00571 -0.00035 1.03859 D248 3.12539 0.00002 -0.00004 0.00034 0.00031 3.12570 D249 -1.06977 -0.00015 -0.00601 0.00722 0.00129 -1.06848 Item Value Threshold Converged? Maximum Force 0.040392 0.000450 NO RMS Force 0.004784 0.000300 NO Maximum Displacement 2.951826 0.001800 NO RMS Displacement 0.465365 0.001200 NO Predicted change in Energy=-2.520647D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:23:13 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621099 -0.409187 2.564089 2 6 0 -3.776051 -0.851753 0.467172 3 6 0 -4.781529 0.166309 1.000874 4 6 0 -5.068902 -0.131748 2.469696 5 6 0 -3.757925 -0.135633 3.221130 6 1 0 -5.714236 0.055184 0.438544 7 1 0 -5.696147 0.676246 2.861624 8 1 0 -3.743057 0.173258 4.253905 9 1 0 -4.181081 -1.856916 0.390549 10 8 0 -2.594303 -0.882071 1.282310 11 8 0 -3.232900 -0.432578 -0.759408 12 8 0 -4.242673 1.481507 0.924800 13 1 0 -4.225791 1.767636 -0.005821 14 8 0 -5.765038 -1.381378 2.465667 15 1 0 -5.947552 -1.643627 3.385072 16 6 0 -1.188635 -0.254376 3.014207 17 8 0 -0.833779 0.771455 3.825289 18 8 0 -0.310092 -0.925038 2.526053 19 6 0 -1.735482 1.659032 4.506343 20 1 0 -2.328155 1.137078 5.259413 21 1 0 -1.089192 2.377994 5.010387 22 1 0 -2.396010 2.175670 3.802899 23 6 0 -2.937435 0.089730 -2.981985 24 6 0 -0.993130 -1.065673 -2.064883 25 6 0 -1.538091 -2.403366 -2.539764 26 6 0 -3.094197 -2.328485 -2.421330 27 6 0 -3.620788 -0.923395 -2.049456 28 1 0 -3.156469 -0.163238 -4.020855 29 1 0 -1.184728 -3.155136 -1.824935 30 1 0 -3.483369 -2.540413 -3.423731 31 1 0 -4.707917 -0.911042 -2.156742 32 1 0 -1.281627 -1.036757 -1.023297 33 8 0 -1.530715 0.058297 -2.769829 34 8 0 0.383262 -0.864565 -2.019166 35 8 0 -1.187536 -2.758961 -3.864148 36 1 0 -0.226384 -2.946925 -3.850513 37 8 0 -3.629853 -3.223162 -1.456992 38 1 0 -3.437744 -4.137098 -1.733382 39 6 0 -3.419174 1.507739 -2.688674 40 8 0 -4.489839 1.793126 -3.422810 41 8 0 -2.925451 2.249607 -1.855098 42 6 0 1.883512 0.752772 -2.807958 43 6 0 2.657926 -0.517002 -0.854734 44 6 0 3.259533 -1.471812 -1.895405 45 6 0 2.347318 -1.627487 -3.148682 46 6 0 1.231298 -0.590742 -3.141032 47 1 0 2.786266 0.891086 -3.419510 48 1 0 3.326291 -2.441748 -1.393572 49 1 0 2.977564 -1.442729 -4.023669 50 1 0 0.701479 -0.543402 -4.090224 51 1 0 1.814453 -1.017793 -0.392307 52 8 0 2.231390 0.749388 -1.426708 53 8 0 3.584484 -0.173852 0.133086 54 8 0 4.522269 -1.009393 -2.341498 55 1 0 5.087316 -0.930870 -1.550065 56 8 0 1.701234 -2.898611 -3.253254 57 1 0 2.377292 -3.587571 -3.381177 58 6 0 0.985539 1.935058 -3.171663 59 8 0 1.017685 2.926213 -2.248231 60 8 0 0.374625 1.983178 -4.209370 61 6 0 0.255094 4.105228 -2.606719 62 1 0 0.748742 4.637410 -3.423256 63 1 0 -0.752581 3.823802 -2.918807 64 1 0 0.232847 4.734072 -1.716079 65 6 0 4.361759 -0.844772 2.327188 66 6 0 5.021609 1.418733 2.766059 67 6 0 3.786111 1.986966 2.038327 68 6 0 2.656881 0.951313 2.046188 69 6 0 3.175555 -0.379208 1.495305 70 1 0 4.024264 -0.985197 3.361436 71 1 0 4.064857 2.189337 1.003315 72 1 0 2.318399 0.804120 3.074401 73 1 0 2.368520 -1.113364 1.550061 74 1 0 5.896159 2.037139 2.561473 75 8 0 5.405594 0.128330 2.291430 76 8 0 4.686321 1.409408 4.135225 77 1 0 5.501981 1.323609 4.660164 78 8 0 3.416034 3.234981 2.588548 79 1 0 3.234553 3.081447 3.534330 80 8 0 1.493462 1.365946 1.309980 81 1 0 1.802881 1.667139 0.431786 82 6 0 4.948471 -2.171888 1.847922 83 8 0 5.904142 -2.581187 2.684209 84 8 0 4.579421 -2.775844 0.862645 85 6 0 6.554153 -3.819092 2.329650 86 1 0 7.024685 -3.732214 1.347325 87 1 0 7.306646 -3.995274 3.097246 88 1 0 5.828592 -4.636059 2.310038 89 6 0 -5.069966 3.106330 -3.245205 90 1 0 -4.327103 3.873856 -3.471851 91 1 0 -5.903043 3.162426 -3.943405 92 1 0 -5.424702 3.234030 -2.219247 93 19 0 -0.435063 1.436571 0.024030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0705058 0.0414514 0.0357485 Leave Link 202 at Thu Oct 23 11:23:13 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9426.9925532416 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= 93 NActive= 93 NUniq= 93 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 Oct 23 11:23:13 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= 883 RedAO= T EigKep= 9.48D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 815 815 815 815 815 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:23:16 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:23:17 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.001842 0.009787 -0.015216 Rot= 0.999978 0.003845 0.001758 0.005179 Ang= 0.77 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.80971006597 Leave Link 401 at Thu Oct 23 11:23:37 2014, MaxMem= 1048576000 cpu: 159.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 770000000 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= -3495.48286964606 DIIS: error= 1.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.48286964606 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-01 BMatP= 2.95D-01 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.64D-03 MaxDP=8.73D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.64D-03 CP: 9.92D-01 E= -3495.03707204127 Delta-E= 0.445797604785 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.50D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3495.48286964606 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D+00 BMatP= 2.95D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D+00 0.170D+00 Coeff: 0.830D+00 0.170D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=6.50D-02 DE= 4.46D-01 OVMax= 1.04D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 9.68D-04 CP: 9.94D-01 3.62D-01 E= -3495.96351418357 Delta-E= -0.926442142301 Rises=F Damp=F DIIS: error= 4.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.96351418357 IErMin= 3 ErrMin= 4.69D-03 ErrMax= 4.69D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-01 BMatP= 2.95D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-01 0.203D+00 0.763D+00 Coeff: 0.344D-01 0.203D+00 0.763D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.09D-04 MaxDP=3.43D-02 DE=-9.26D-01 OVMax= 4.26D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.93D-04 CP: 9.92D-01 4.90D-01 8.04D-01 E= -3496.02601781226 Delta-E= -0.062503628689 Rises=F Damp=F DIIS: error= 3.52D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.02601781226 IErMin= 4 ErrMin= 3.52D-03 ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-02 BMatP= 1.12D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01 0.911D-01 0.442D+00 0.490D+00 Coeff: -0.233D-01 0.911D-01 0.442D+00 0.490D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=1.80D-02 DE=-6.25D-02 OVMax= 3.33D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.00D-04 CP: 9.93D-01 4.95D-01 8.44D-01 4.78D-01 E= -3496.04429267837 Delta-E= -0.018274866112 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04429267837 IErMin= 5 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-03 BMatP= 2.63D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.246D-01 0.162D+00 0.291D+00 0.536D+00 Coeff: -0.133D-01 0.246D-01 0.162D+00 0.291D+00 0.536D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.29D-05 MaxDP=7.55D-03 DE=-1.83D-02 OVMax= 1.39D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 9.93D-01 4.94D-01 8.47D-01 5.47D-01 5.35D-01 E= -3496.04618899673 Delta-E= -0.001896318357 Rises=F Damp=F DIIS: error= 4.38D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04618899673 IErMin= 6 ErrMin= 4.38D-04 ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.43D-04 BMatP= 2.92D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.529D-02 0.525D-01 0.128D+00 0.338D+00 0.481D+00 Coeff: -0.455D-02 0.529D-02 0.525D-01 0.128D+00 0.338D+00 0.481D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=2.78D-03 DE=-1.90D-03 OVMax= 4.61D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 9.93D-01 4.93D-01 8.49D-01 5.54D-01 6.01D-01 CP: 5.01D-01 E= -3496.04651645891 Delta-E= -0.000327462178 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04651645891 IErMin= 7 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-05 BMatP= 4.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.552D-03 0.112D-01 0.396D-01 0.128D+00 0.263D+00 Coeff-Com: 0.559D+00 Coeff: -0.128D-02 0.552D-03 0.112D-01 0.396D-01 0.128D+00 0.263D+00 Coeff: 0.559D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.33D-06 MaxDP=5.24D-04 DE=-3.27D-04 OVMax= 7.69D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 9.93D-01 4.93D-01 8.49D-01 5.57D-01 6.08D-01 CP: 5.53D-01 6.50D-01 E= -3496.04653579967 Delta-E= -0.000019340765 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04653579967 IErMin= 8 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.53D-06 BMatP= 2.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-03-0.165D-03 0.222D-02 0.134D-01 0.496D-01 0.120D+00 Coeff-Com: 0.336D+00 0.479D+00 Coeff: -0.398D-03-0.165D-03 0.222D-02 0.134D-01 0.496D-01 0.120D+00 Coeff: 0.336D+00 0.479D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.87D-04 DE=-1.93D-05 OVMax= 3.53D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 9.93D-01 4.93D-01 8.49D-01 5.57D-01 6.11D-01 CP: 5.60D-01 6.89D-01 6.15D-01 E= -3496.04653843662 Delta-E= -0.000002636951 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04653843662 IErMin= 9 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-07 BMatP= 3.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-04-0.155D-03 0.209D-03 0.392D-02 0.162D-01 0.442D-01 Coeff-Com: 0.140D+00 0.273D+00 0.523D+00 Coeff: -0.966D-04-0.155D-03 0.209D-03 0.392D-02 0.162D-01 0.442D-01 Coeff: 0.140D+00 0.273D+00 0.523D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=8.22D-05 DE=-2.64D-06 OVMax= 1.57D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.33D-07 CP: 9.93D-01 4.93D-01 8.49D-01 5.57D-01 6.11D-01 CP: 5.64D-01 6.96D-01 6.46D-01 6.89D-01 E= -3496.04653863515 Delta-E= -0.000000198525 Rises=F Damp=F DIIS: error= 6.41D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04653863515 IErMin=10 ErrMin= 6.41D-06 ErrMax= 6.41D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-08 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-05-0.497D-04-0.344D-03-0.342D-03-0.306D-03 0.270D-02 Coeff-Com: 0.171D-01 0.670D-01 0.330D+00 0.584D+00 Coeff: 0.937D-05-0.497D-04-0.344D-03-0.342D-03-0.306D-03 0.270D-02 Coeff: 0.171D-01 0.670D-01 0.330D+00 0.584D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=3.15D-05 DE=-1.99D-07 OVMax= 5.91D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 9.93D-01 4.93D-01 8.49D-01 5.57D-01 6.11D-01 CP: 5.64D-01 7.01D-01 6.63D-01 7.71D-01 7.40D-01 E= -3496.04653867934 Delta-E= -0.000000044194 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04653867934 IErMin=11 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-09 BMatP= 5.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04-0.940D-05-0.204D-03-0.641D-03-0.210D-02-0.385D-02 Coeff-Com: -0.792D-02 0.213D-02 0.117D+00 0.309D+00 0.587D+00 Coeff: 0.172D-04-0.940D-05-0.204D-03-0.641D-03-0.210D-02-0.385D-02 Coeff: -0.792D-02 0.213D-02 0.117D+00 0.309D+00 0.587D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=8.03D-06 DE=-4.42D-08 OVMax= 2.09D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.30D-08 CP: 9.93D-01 4.93D-01 8.49D-01 5.57D-01 6.11D-01 CP: 5.64D-01 7.02D-01 6.66D-01 7.97D-01 7.88D-01 CP: 7.43D-01 E= -3496.04653868286 Delta-E= -0.000000003514 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04653868286 IErMin=12 ErrMin= 6.29D-07 ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.29D-10 BMatP= 5.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.811D-05 0.377D-06-0.678D-04-0.296D-03-0.106D-02-0.228D-02 Coeff-Com: -0.591D-02-0.624D-02 0.250D-01 0.947D-01 0.312D+00 0.584D+00 Coeff: 0.811D-05 0.377D-06-0.678D-04-0.296D-03-0.106D-02-0.228D-02 Coeff: -0.591D-02-0.624D-02 0.250D-01 0.947D-01 0.312D+00 0.584D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=3.75D-06 DE=-3.51D-09 OVMax= 8.26D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 9.93D-01 4.93D-01 8.49D-01 5.57D-01 6.11D-01 CP: 5.64D-01 7.02D-01 6.67D-01 8.04D-01 8.04D-01 CP: 8.04D-01 7.31D-01 E= -3496.04653868332 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3496.04653868332 IErMin=13 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-10 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-05 0.198D-05-0.155D-04-0.106D-03-0.405D-03-0.977D-03 Coeff-Com: -0.285D-02-0.468D-02-0.144D-02 0.164D-01 0.119D+00 0.385D+00 Coeff-Com: 0.490D+00 Coeff: 0.268D-05 0.198D-05-0.155D-04-0.106D-03-0.405D-03-0.977D-03 Coeff: -0.285D-02-0.468D-02-0.144D-02 0.164D-01 0.119D+00 0.385D+00 Coeff: 0.490D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.80D-06 DE=-4.66D-10 OVMax= 3.43D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.76D-09 CP: 9.93D-01 4.93D-01 8.49D-01 5.57D-01 6.11D-01 CP: 5.64D-01 7.02D-01 6.68D-01 8.05D-01 8.08D-01 CP: 8.24D-01 7.98D-01 5.92D-01 E= -3496.04653868323 Delta-E= 0.000000000089 Rises=F Damp=F DIIS: error= 7.54D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3496.04653868332 IErMin=14 ErrMin= 7.54D-08 ErrMax= 7.54D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-06 0.841D-06 0.216D-05-0.105D-04-0.509D-04-0.165D-03 Coeff-Com: -0.576D-03-0.140D-02-0.431D-02-0.480D-02 0.149D-01 0.112D+00 Coeff-Com: 0.252D+00 0.633D+00 Coeff: 0.319D-06 0.841D-06 0.216D-05-0.105D-04-0.509D-04-0.165D-03 Coeff: -0.576D-03-0.140D-02-0.431D-02-0.480D-02 0.149D-01 0.112D+00 Coeff: 0.252D+00 0.633D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.73D-09 MaxDP=5.34D-07 DE= 8.91D-11 OVMax= 9.97D-07 SCF Done: E(RB3LYP) = -3496.04653868 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0074 KE= 3.470314938905D+03 PE=-2.702650821430D+04 EE= 1.063315418347D+04 Leave Link 502 at Thu Oct 23 11:31:01 2014, MaxMem= 1048576000 cpu: 3541.0 (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 Oct 23 11:31:02 2014, MaxMem= 1048576000 cpu: 5.2 (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 Oct 23 11:31:02 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 Oct 23 11:32:37 2014, MaxMem= 1048576000 cpu: 758.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.57940756D+00 5.33429817D-01 1.08807033D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763511 -0.004391935 0.001418774 2 6 0.005326401 -0.003644705 -0.000862461 3 6 0.002516270 0.002177163 -0.003028729 4 6 0.000774018 -0.003877515 0.001279723 5 6 -0.001480935 0.000135975 -0.001461875 6 1 -0.001916605 0.001995511 -0.001457399 7 1 -0.001957958 0.000800290 0.001024011 8 1 -0.000864873 0.000049578 0.000719781 9 1 -0.002399004 -0.002575598 0.002686909 10 8 0.002346966 0.002543858 -0.000398456 11 8 -0.007400405 0.004376704 -0.002827066 12 8 -0.003834244 0.001929025 -0.000764051 13 1 0.002865414 -0.002963415 0.002248669 14 8 -0.000056279 0.000755407 0.003555497 15 1 0.001189857 0.000971153 -0.002798158 16 6 -0.004046805 0.009094960 0.000837352 17 8 -0.000769686 -0.005584265 0.003903946 18 8 0.004787334 -0.004448187 -0.001103845 19 6 0.000696917 0.003039692 -0.000877321 20 1 0.001490747 -0.000709799 0.001195045 21 1 0.000464374 0.000536780 -0.000743282 22 1 0.000096779 -0.000741130 0.000440198 23 6 0.006326989 -0.003852807 -0.000605033 24 6 0.004423852 0.003996788 -0.005279353 25 6 -0.001225749 -0.000618922 -0.006586652 26 6 -0.000067379 -0.001889456 0.003573710 27 6 0.001816466 -0.000491382 0.002562258 28 1 -0.001483802 0.000136304 -0.002894764 29 1 0.001005656 -0.001533629 0.002168609 30 1 -0.001441996 -0.001185435 -0.002159311 31 1 -0.002217296 0.000243401 -0.001569430 32 1 0.000783996 0.003536213 0.007062058 33 8 -0.000866717 0.001040925 0.001489903 34 8 -0.005959762 -0.007733889 -0.000753211 35 8 0.001103087 0.002536065 0.002305451 36 1 -0.000656394 -0.000246915 -0.001039377 37 8 0.000855782 -0.001777163 -0.001274796 38 1 -0.000428706 0.003278549 0.000471387 39 6 0.002029991 -0.001481334 0.003382995 40 8 -0.002204833 0.002622311 -0.001153179 41 8 -0.000505071 0.001904478 -0.001716943 42 6 0.001505833 0.002322087 0.000927384 43 6 0.003956921 0.005185811 0.002360582 44 6 0.000131505 0.001208629 -0.001251619 45 6 -0.003746980 -0.002729066 -0.000149226 46 6 -0.000043872 0.003208225 -0.001072187 47 1 0.001665282 -0.001666544 -0.000231340 48 1 0.003064236 -0.002846203 0.000920354 49 1 0.001978109 -0.000156674 -0.001854485 50 1 -0.003817691 -0.001678938 -0.000255151 51 1 -0.005068909 0.001261739 0.000816636 52 8 0.000687879 0.003200604 0.005287331 53 8 0.004777309 -0.005962595 -0.002149590 54 8 0.000445833 -0.001684860 0.001034672 55 1 -0.002475078 0.000830031 -0.001688203 56 8 0.004000130 -0.002078972 0.001737791 57 1 -0.002121044 0.002191418 0.000140146 58 6 0.003687897 -0.000971254 0.003439450 59 8 -0.005543884 -0.001717430 0.000947206 60 8 0.000141394 0.002378578 -0.002556113 61 6 -0.000546019 0.002421866 -0.001798746 62 1 0.000650938 -0.000889659 -0.000125359 63 1 -0.000058107 -0.000016447 0.001214300 64 1 0.000659027 -0.001030355 0.000552037 65 6 0.000710706 0.003760874 -0.001094568 66 6 -0.000494328 -0.006786034 -0.001187095 67 6 -0.000854274 0.003444104 -0.000852274 68 6 -0.001854154 -0.000612902 0.004017601 69 6 -0.003576026 0.001637953 -0.001783335 70 1 -0.000816755 -0.000453446 0.001714381 71 1 0.001486299 -0.000066582 -0.002023612 72 1 -0.003330500 -0.000608721 0.000014741 73 1 -0.000659890 -0.002734014 -0.000799677 74 1 0.001470330 0.002383852 0.001149748 75 8 0.001218915 0.004782035 0.001159809 76 8 0.002674637 -0.000487855 0.002372400 77 1 -0.002749056 -0.000814085 -0.001983278 78 8 -0.003529469 -0.000907466 0.001506524 79 1 0.003033650 0.000566060 -0.002096197 80 8 0.022273268 0.006338272 0.006217182 81 1 0.013509678 -0.002487520 0.003127892 82 6 -0.000109908 0.003006623 -0.000090718 83 8 0.001844331 -0.001771849 -0.000297353 84 8 0.000172087 -0.002544483 -0.000135386 85 6 0.000737050 -0.001825711 -0.000786528 86 1 -0.000183329 0.000244922 0.000000217 87 1 -0.000396060 0.001181608 0.000689039 88 1 -0.000170276 0.000246525 -0.000020424 89 6 -0.000218756 0.001412280 0.000622944 90 1 0.000097618 -0.000086845 0.000076920 91 1 0.000156620 -0.001310198 -0.000590535 92 1 0.000232428 -0.000472700 0.000083395 93 19 -0.031958424 -0.003768337 -0.016229265 ------------------------------------------------------------------- Cartesian Forces: Max 0.031958424 RMS 0.003647925 Leave Link 716 at Thu Oct 23 11:32:37 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 0.125506273 RMS 0.013378112 Search for a local minimum. Step number 4 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13378D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.35D-03 DEPred=-2.52D-02 R= 1.33D-01 Trust test= 1.33D-01 RLast= 6.06D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00298 0.00303 0.00313 0.00327 Eigenvalues --- 0.00346 0.00499 0.00548 0.00585 0.00665 Eigenvalues --- 0.00765 0.00794 0.00806 0.00810 0.00815 Eigenvalues --- 0.00887 0.01027 0.01053 0.01137 0.01283 Eigenvalues --- 0.01297 0.01313 0.01400 0.01483 0.01487 Eigenvalues --- 0.01494 0.01495 0.01501 0.01510 0.01539 Eigenvalues --- 0.01570 0.01578 0.01595 0.01599 0.01616 Eigenvalues --- 0.01632 0.01640 0.01690 0.01708 0.01811 Eigenvalues --- 0.01842 0.02078 0.02135 0.02225 0.02247 Eigenvalues --- 0.02313 0.02606 0.02891 0.02953 0.03107 Eigenvalues --- 0.03216 0.03308 0.03429 0.04388 0.04403 Eigenvalues --- 0.04424 0.04487 0.04527 0.04572 0.04620 Eigenvalues --- 0.04769 0.04785 0.04803 0.04922 0.04950 Eigenvalues --- 0.05027 0.05057 0.05123 0.05250 0.05279 Eigenvalues --- 0.05327 0.05430 0.05490 0.05628 0.05720 Eigenvalues --- 0.05739 0.05896 0.06150 0.06234 0.06362 Eigenvalues --- 0.06471 0.06507 0.06595 0.06715 0.06804 Eigenvalues --- 0.06919 0.06983 0.07010 0.07073 0.07152 Eigenvalues --- 0.07173 0.07223 0.07256 0.07329 0.07973 Eigenvalues --- 0.08168 0.08343 0.09190 0.09494 0.09791 Eigenvalues --- 0.09884 0.10046 0.10320 0.10326 0.10332 Eigenvalues --- 0.10425 0.10624 0.10703 0.10712 0.10730 Eigenvalues --- 0.10815 0.10945 0.11638 0.11794 0.11985 Eigenvalues --- 0.12368 0.14550 0.14668 0.14763 0.15180 Eigenvalues --- 0.15676 0.15829 0.15951 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 0.16000 Eigenvalues --- 0.16011 0.16101 0.16381 0.16482 0.16545 Eigenvalues --- 0.16814 0.17090 0.17368 0.18094 0.18703 Eigenvalues --- 0.18853 0.18967 0.19068 0.19291 0.19546 Eigenvalues --- 0.19713 0.20240 0.20354 0.20960 0.21656 Eigenvalues --- 0.22612 0.23299 0.24059 0.24543 0.24586 Eigenvalues --- 0.24930 0.24978 0.24984 0.24996 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25147 0.25542 Eigenvalues --- 0.25577 0.26012 0.26087 0.26224 0.26278 Eigenvalues --- 0.26324 0.26623 0.26862 0.27094 0.27174 Eigenvalues --- 0.28521 0.29081 0.29228 0.29779 0.30424 Eigenvalues --- 0.30972 0.31136 0.31289 0.31426 0.31468 Eigenvalues --- 0.31508 0.31565 0.31593 0.31624 0.31692 Eigenvalues --- 0.31732 0.31845 0.31916 0.31948 0.31971 Eigenvalues --- 0.32011 0.32108 0.32228 0.32666 0.33648 Eigenvalues --- 0.33742 0.33922 0.34021 0.34223 0.34229 Eigenvalues --- 0.34241 0.34243 0.34247 0.34347 0.34421 Eigenvalues --- 0.34455 0.34469 0.39162 0.39599 0.39900 Eigenvalues --- 0.40632 0.40816 0.40890 0.41048 0.41209 Eigenvalues --- 0.41330 0.42003 0.42636 0.43055 0.43164 Eigenvalues --- 0.43297 0.43373 0.43694 0.44036 0.44150 Eigenvalues --- 0.44404 0.44508 0.44697 0.44933 0.45622 Eigenvalues --- 0.45809 0.46420 0.47013 0.48418 0.50899 Eigenvalues --- 0.52550 0.53171 0.54110 0.54565 0.55812 Eigenvalues --- 0.56999 0.57605 0.57811 0.57987 0.58044 Eigenvalues --- 0.58079 0.58132 0.58199 0.96212 0.97486 Eigenvalues --- 0.98670 0.99345 1.56760 RFO step: Lambda=-8.03938652D-02 EMin= 1.61691945D-03 Quartic linear search produced a step of -0.42688. Iteration 1 RMS(Cart)= 0.29025370 RMS(Int)= 0.01970087 Iteration 2 RMS(Cart)= 0.32626051 RMS(Int)= 0.01081020 Iteration 3 RMS(Cart)= 0.15290527 RMS(Int)= 0.00162819 Iteration 4 RMS(Cart)= 0.00463636 RMS(Int)= 0.00027238 Iteration 5 RMS(Cart)= 0.00000431 RMS(Int)= 0.00027238 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027238 ITry= 1 IFail=0 DXMaxC= 3.23D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.29864829 RMS(Int)= 0.01631104 Iteration 2 RMS(Cart)= 0.32761921 RMS(Int)= 0.00836428 Iteration 3 RMS(Cart)= 0.06153888 RMS(Int)= 0.00032516 Iteration 4 RMS(Cart)= 0.00089865 RMS(Int)= 0.00020657 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00020657 ITry= 2 IFail=0 DXMaxC= 2.83D+00 DCOld= 3.23D+00 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 2.53456 0.00113 -0.00298 0.01570 0.01113 2.54569 R2 2.58229 0.00322 -0.00213 0.01914 0.01508 2.59737 R3 2.85250 0.00378 -0.00770 0.04432 0.03219 2.88469 R4 2.88595 0.00182 0.00246 -0.00165 0.00099 2.88694 R5 2.05301 0.00309 -0.00152 0.01706 0.01383 2.06684 R6 2.71351 0.00374 0.00845 -0.02713 -0.01596 2.69755 R7 2.65587 0.00521 0.00770 -0.02494 -0.01474 2.64112 R8 2.88384 0.00322 0.00245 0.00104 0.00339 2.88722 R9 2.06880 0.00218 -0.00166 0.01362 0.01060 2.07940 R10 2.68973 -0.00140 0.00085 -0.00360 -0.00239 2.68733 R11 2.85551 -0.00074 -0.00081 -0.00035 -0.00113 2.85437 R12 2.07000 0.00208 -0.00090 0.01119 0.00917 2.07918 R13 2.70317 -0.00206 0.00100 -0.01097 -0.00887 2.69429 R14 2.03728 0.00069 -0.00140 0.00770 0.00553 2.04281 R15 2.70936 0.00141 -0.00046 0.00942 0.00802 2.71738 R16 1.84014 -0.00297 0.00132 -0.01142 -0.00896 1.83119 R17 1.83935 -0.00313 0.00163 -0.01415 -0.01110 1.82825 R18 2.56064 0.00023 0.01299 -0.04691 -0.02923 2.53140 R19 2.28330 0.00640 0.00334 -0.01101 -0.00657 2.27673 R20 2.71536 -0.00041 0.00326 -0.01526 -0.01047 2.70489 R21 2.06215 0.00036 -0.00145 0.00413 0.00227 2.06442 R22 2.06028 0.00028 0.00027 -0.00019 0.00010 2.06038 R23 2.06840 -0.00069 0.00119 -0.00526 -0.00354 2.06487 R24 2.90490 0.00363 -0.00281 0.02725 0.02182 2.92672 R25 2.06250 0.00302 -0.00152 0.01641 0.01324 2.07575 R26 2.68903 -0.00204 0.00139 -0.00099 0.00050 2.68954 R27 2.88383 0.00269 -0.00625 0.03526 0.02549 2.90932 R28 2.87333 0.00110 -0.00168 0.02889 0.02421 2.89754 R29 2.04315 -0.00052 -0.00146 -0.00381 -0.00489 2.03826 R30 2.70518 -0.00258 0.00007 -0.00140 -0.00129 2.70389 R31 2.63004 0.02832 0.00690 -0.02453 -0.01518 2.61486 R32 2.95251 0.00332 0.00173 0.00664 0.00770 2.96021 R33 2.07096 0.00279 -0.00116 0.01316 0.01068 2.08164 R34 2.67470 -0.00164 0.00188 -0.01599 -0.01251 2.66219 R35 2.92136 0.00257 -0.00002 0.00585 0.00535 2.92671 R36 2.07111 0.00272 -0.00147 0.01480 0.01186 2.08296 R37 2.68402 -0.00166 0.00130 -0.00843 -0.00629 2.67774 R38 2.06449 0.00236 -0.00141 0.01351 0.01075 2.07523 R39 5.32182 -0.01895 0.03195 -0.12248 -0.07829 5.24354 R40 2.70748 0.00970 0.00019 -0.00298 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-1.17337 -0.00110 -0.00705 0.01320 0.00489 -1.16848 D211 3.09535 -0.00139 -0.00253 0.00664 0.00351 3.09886 D212 -1.26082 0.00141 -0.00865 0.02722 0.01586 -1.24496 D213 2.95734 0.00069 -0.01133 0.03158 0.01709 2.97443 D214 0.94288 0.00041 -0.00681 0.02502 0.01571 0.95859 D215 -0.95597 0.00064 0.00647 -0.01604 -0.00797 -0.96394 D216 -3.03698 -0.00052 0.00978 -0.02474 -0.01246 -3.04943 D217 1.13027 0.00013 0.00460 0.00087 0.00535 1.13562 D218 -2.84196 -0.00125 0.00553 -0.01549 -0.00849 -2.85044 D219 -0.74649 -0.00043 0.00469 -0.00445 0.00062 -0.74587 D220 1.28144 -0.00025 0.00692 -0.02277 -0.01343 1.26801 D221 -0.92156 -0.00454 0.00036 0.00588 0.00578 -0.91578 D222 1.15999 -0.00097 0.00143 0.01352 0.01366 1.17365 D223 -3.07401 -0.00135 0.00421 0.00057 0.00481 -3.06919 D224 1.13874 -0.00311 0.00162 0.00223 0.00369 1.14243 D225 -3.06290 0.00046 0.00268 0.00988 0.01157 -3.05133 D226 -1.01371 0.00008 0.00547 -0.00308 0.00272 -1.01099 D227 -3.09401 -0.00280 -0.00327 0.01054 0.00628 -3.08773 D228 -1.01246 0.00077 -0.00221 0.01819 0.01416 -0.99831 D229 1.03673 0.00039 0.00058 0.00523 0.00531 1.04204 D230 -1.02242 0.00259 -0.01538 0.03470 0.01582 -1.00660 D231 1.14284 0.00068 -0.00972 0.02667 0.01430 1.15715 D232 -3.06214 0.00126 -0.01204 0.03126 0.01610 -3.04605 D233 -1.08647 -0.00153 -0.01409 0.04757 0.02905 -1.05742 D234 1.00392 -0.00218 -0.00364 -0.00365 -0.00697 0.99696 D235 3.09943 -0.00319 -0.00401 -0.00927 -0.01257 3.08686 D236 3.11671 -0.00434 -0.01820 0.04718 0.02459 3.14130 D237 -1.07608 -0.00498 -0.00775 -0.00404 -0.01143 -1.08751 D238 1.01942 -0.00599 -0.00813 -0.00966 -0.01703 1.00240 D239 1.10245 -0.01497 -0.02370 0.06433 0.03452 1.13696 D240 -3.09034 -0.01561 -0.01325 0.01311 -0.00150 -3.09184 D241 -0.99484 -0.01663 -0.01363 0.00749 -0.00710 -1.00194 D242 0.87484 0.00137 -0.01875 0.04549 0.02212 0.89696 D243 -1.27492 0.00186 -0.01450 0.03749 0.01929 -1.25563 D244 2.95678 -0.00364 -0.01622 0.03919 0.01906 2.97584 D245 -3.12589 -0.00005 0.00018 -0.00053 -0.00029 -3.12619 D246 0.03776 0.00009 0.00043 -0.00055 -0.00007 0.03769 D247 1.03859 0.00027 0.00015 0.00128 0.00128 1.03987 D248 3.12570 0.00005 -0.00013 0.00040 0.00023 3.12593 D249 -1.06848 -0.00020 -0.00055 -0.00020 -0.00071 -1.06919 Item Value Threshold Converged? Maximum Force 0.125506 0.000450 NO RMS Force 0.013378 0.000300 NO Maximum Displacement 2.833424 0.001800 NO RMS Displacement 0.679334 0.001200 NO Predicted change in Energy=-6.608068D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:32:37 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.510618 0.000261 2.555326 2 6 0 -4.268169 -0.689023 0.349715 3 6 0 -5.401431 0.303161 0.604991 4 6 0 -5.923921 0.100710 2.026382 5 6 0 -4.764431 0.243227 2.983875 6 1 0 -6.219838 0.083950 -0.097130 7 1 0 -6.657357 0.893155 2.237705 8 1 0 -4.954061 0.627509 3.976322 9 1 0 -4.605146 -1.728851 0.311795 10 8 0 -3.241309 -0.570188 1.334167 11 8 0 -3.546395 -0.365514 -0.802559 12 8 0 -4.925211 1.639140 0.501684 13 1 0 -4.749405 1.833790 -0.431164 14 8 0 -6.536494 -1.186667 2.012312 15 1 0 -6.853624 -1.382166 2.905173 16 6 0 -2.167521 0.277682 3.225679 17 8 0 -1.923560 1.345168 3.997287 18 8 0 -1.178948 -0.349766 2.941840 19 6 0 -2.871208 2.271032 4.539086 20 1 0 -3.505252 1.793139 5.289444 21 1 0 -2.246638 3.017966 5.029775 22 1 0 -3.476971 2.730552 3.754328 23 6 0 -2.926329 -0.141918 -3.047361 24 6 0 -1.044578 -1.076121 -1.789046 25 6 0 -1.524386 -2.497324 -2.106868 26 6 0 -3.089479 -2.461174 -2.161798 27 6 0 -3.706825 -1.044437 -2.059976 28 1 0 -3.015432 -0.554316 -4.061538 29 1 0 -1.233845 -3.131498 -1.254322 30 1 0 -3.341602 -2.831721 -3.168823 31 1 0 -4.776419 -1.105047 -2.301360 32 1 0 -1.423438 -0.840020 -0.807158 33 8 0 -1.549167 -0.087732 -2.692247 34 8 0 0.304895 -0.800193 -1.656830 35 8 0 -1.057137 -3.039242 -3.320388 36 1 0 -0.110109 -3.207192 -3.164590 37 8 0 -3.721639 -3.224795 -1.149306 38 1 0 -3.473531 -4.152578 -1.269752 39 6 0 -3.487968 1.291381 -3.027003 40 8 0 -4.473307 1.431165 -3.907394 41 8 0 -3.133882 2.182070 -2.273214 42 6 0 1.798634 0.796822 -2.375905 43 6 0 2.802103 -0.532294 -0.581270 44 6 0 3.333073 -1.394330 -1.737462 45 6 0 2.330369 -1.534172 -2.909124 46 6 0 1.159618 -0.546643 -2.776700 47 1 0 2.665313 0.995103 -3.029953 48 1 0 3.504695 -2.390160 -1.296972 49 1 0 2.896213 -1.265298 -3.814229 50 1 0 0.577551 -0.487936 -3.702537 51 1 0 2.037646 -1.112415 -0.055807 52 8 0 2.259724 0.739275 -1.020085 53 8 0 3.865563 -0.228801 0.262455 54 8 0 4.513976 -0.840612 -2.286957 55 1 0 5.140431 -0.766173 -1.550783 56 8 0 1.768322 -2.838167 -3.045362 57 1 0 2.478418 -3.460987 -3.259424 58 6 0 0.838680 1.966333 -2.602409 59 8 0 0.885600 2.880715 -1.615450 60 8 0 0.163721 2.058533 -3.599424 61 6 0 0.075873 4.061639 -1.826376 62 1 0 0.510463 4.671603 -2.622660 63 1 0 -0.942519 3.778242 -2.094593 64 1 0 0.104719 4.596917 -0.878488 65 6 0 5.200616 -1.017500 2.079782 66 6 0 5.911440 1.204702 2.590762 67 6 0 4.500992 1.790590 2.322886 68 6 0 3.438407 0.695234 2.517872 69 6 0 3.807765 -0.543114 1.674070 70 1 0 5.177971 -1.284081 3.148905 71 1 0 4.465895 2.130210 1.280914 72 1 0 3.404592 0.416482 3.579307 73 1 0 3.069597 -1.335250 1.868659 74 1 0 6.681763 1.898440 2.237146 75 8 0 6.170751 0.013010 1.866541 76 8 0 6.005829 0.983517 3.979276 77 1 0 6.937485 0.872208 4.220142 78 8 0 4.283253 2.939900 3.111633 79 1 0 4.401597 2.656987 4.031013 80 8 0 2.112343 1.116419 2.201660 81 1 0 2.139733 1.513418 1.313559 82 6 0 5.667615 -2.260902 1.300412 83 8 0 6.836497 -2.710985 1.764096 84 8 0 5.054117 -2.789367 0.398176 85 6 0 7.386836 -3.867346 1.095040 86 1 0 7.549232 -3.649380 0.036978 87 1 0 8.331740 -4.067512 1.597863 88 1 0 6.707056 -4.717462 1.190368 89 6 0 -5.114051 2.727782 -3.987828 90 1 0 -4.375245 3.492186 -4.237084 91 1 0 -5.854796 2.629713 -4.779104 92 1 0 -5.593473 2.973957 -3.037179 93 19 0 -0.900128 1.883502 -0.718469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0734920 0.0347460 0.0306721 Leave Link 202 at Thu Oct 23 11:32:37 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9171.5934559709 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= 93 NActive= 93 NUniq= 93 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 Oct 23 11:32:37 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= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 761 771 773 774 782 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:32:40 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:32:40 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.050244 0.050214 -0.001059 Rot= 0.999986 0.003553 0.000582 0.003919 Ang= 0.61 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.77604813421 Leave Link 401 at Thu Oct 23 11:32:59 2014, MaxMem= 1048576000 cpu: 151.1 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 730000000 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= -3495.25785851345 DIIS: error= 1.56D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.25785851345 IErMin= 1 ErrMin= 1.56D-02 ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-01 BMatP= 4.22D-01 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.75D-03 MaxDP=7.68D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-03 CP: 9.90D-01 E= -3494.96681278685 Delta-E= 0.291045726599 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.39D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3495.25785851345 IErMin= 2 ErrMin= 1.39D-02 ErrMax= 1.39D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D+00 BMatP= 4.22D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.781D+00 0.219D+00 Coeff: 0.781D+00 0.219D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=6.81D-02 DE= 2.91D-01 OVMax= 1.35D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.17D-03 CP: 9.93D-01 4.20D-01 E= -3495.83728012180 Delta-E= -0.870467334948 Rises=F Damp=F DIIS: error= 7.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.83728012180 IErMin= 3 ErrMin= 7.18D-03 ErrMax= 7.18D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-01 BMatP= 4.22D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-01 0.252D+00 0.685D+00 Coeff: 0.637D-01 0.252D+00 0.685D+00 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=5.91D-04 MaxDP=7.20D-02 DE=-8.70D-01 OVMax= 9.82D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.08D-04 CP: 9.90D-01 5.49D-01 6.91D-01 E= -3495.95695665719 Delta-E= -0.119676535394 Rises=F Damp=F DIIS: error= 4.44D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.95695665719 IErMin= 4 ErrMin= 4.44D-03 ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.98D-02 BMatP= 2.15D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.122D+00 0.419D+00 0.476D+00 Coeff: -0.175D-01 0.122D+00 0.419D+00 0.476D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.64D-04 MaxDP=4.04D-02 DE=-1.20D-01 OVMax= 5.24D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 9.91D-01 5.63D-01 7.52D-01 4.69D-01 E= -3495.99247311933 Delta-E= -0.035516462138 Rises=F Damp=F DIIS: error= 2.14D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.99247311933 IErMin= 5 ErrMin= 2.14D-03 ErrMax= 2.14D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.91D-03 BMatP= 4.98D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.364D-01 0.161D+00 0.281D+00 0.534D+00 Coeff: -0.121D-01 0.364D-01 0.161D+00 0.281D+00 0.534D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.82D-05 MaxDP=1.42D-02 DE=-3.55D-02 OVMax= 2.76D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 5.14D-05 CP: 9.91D-01 5.63D-01 7.56D-01 5.29D-01 4.80D-01 E= -3495.99559309716 Delta-E= -0.003119977831 Rises=F Damp=F DIIS: error= 8.50D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.99559309716 IErMin= 6 ErrMin= 8.50D-04 ErrMax= 8.50D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.88D-04 BMatP= 4.91D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-02 0.650D-02 0.459D-01 0.114D+00 0.345D+00 0.493D+00 Coeff: -0.374D-02 0.650D-02 0.459D-01 0.114D+00 0.345D+00 0.493D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=4.55D-03 DE=-3.12D-03 OVMax= 8.47D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 9.91D-01 5.61D-01 7.56D-01 5.40D-01 5.86D-01 CP: 4.82D-01 E= -3495.99627125817 Delta-E= -0.000678161012 Rises=F Damp=F DIIS: error= 9.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.99627125817 IErMin= 7 ErrMin= 9.18D-05 ErrMax= 9.18D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.43D-05 BMatP= 8.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.526D-03 0.961D-02 0.347D-01 0.134D+00 0.259D+00 Coeff-Com: 0.563D+00 Coeff: -0.102D-02 0.526D-03 0.961D-02 0.347D-01 0.134D+00 0.259D+00 Coeff: 0.563D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.19D-06 MaxDP=5.90D-04 DE=-6.78D-04 OVMax= 1.26D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.87D-06 CP: 9.91D-01 5.61D-01 7.56D-01 5.41D-01 5.92D-01 CP: 5.36D-01 6.18D-01 E= -3495.99630176200 Delta-E= -0.000030503825 Rises=F Damp=F DIIS: error= 4.85D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.99630176200 IErMin= 8 ErrMin= 4.85D-05 ErrMax= 4.85D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.26D-06 BMatP= 4.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-03-0.210D-03 0.197D-02 0.119D-01 0.534D-01 0.118D+00 Coeff-Com: 0.332D+00 0.484D+00 Coeff: -0.374D-03-0.210D-03 0.197D-02 0.119D-01 0.534D-01 0.118D+00 Coeff: 0.332D+00 0.484D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=2.45D-04 DE=-3.05D-05 OVMax= 5.10D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 9.91D-01 5.62D-01 7.56D-01 5.40D-01 5.94D-01 CP: 5.39D-01 6.58D-01 6.12D-01 E= -3495.99630550880 Delta-E= -0.000003746800 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.99630550880 IErMin= 9 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.24D-07 BMatP= 5.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03-0.185D-03 0.248D-03 0.372D-02 0.183D-01 0.448D-01 Coeff-Com: 0.142D+00 0.288D+00 0.503D+00 Coeff: -0.102D-03-0.185D-03 0.248D-03 0.372D-02 0.183D-01 0.448D-01 Coeff: 0.142D+00 0.288D+00 0.503D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=7.14D-05 DE=-3.75D-06 OVMax= 1.78D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.05D-07 CP: 9.91D-01 5.62D-01 7.56D-01 5.41D-01 5.93D-01 CP: 5.42D-01 6.64D-01 6.38D-01 6.11D-01 E= -3495.99630589961 Delta-E= -0.000000390810 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.99630589961 IErMin=10 ErrMin= 5.93D-06 ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.74D-08 BMatP= 5.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-05-0.539D-04-0.187D-03 0.148D-03 0.139D-02 0.598D-02 Coeff-Com: 0.245D-01 0.754D-01 0.282D+00 0.611D+00 Coeff: -0.903D-05-0.539D-04-0.187D-03 0.148D-03 0.139D-02 0.598D-02 Coeff: 0.245D-01 0.754D-01 0.282D+00 0.611D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=3.34D-05 DE=-3.91D-07 OVMax= 4.45D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 9.91D-01 5.62D-01 7.56D-01 5.41D-01 5.93D-01 CP: 5.42D-01 6.67D-01 6.50D-01 6.78D-01 7.13D-01 E= -3495.99630594207 Delta-E= -0.000000042466 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.99630594207 IErMin=11 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-09 BMatP= 5.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-05-0.144D-04-0.130D-03-0.285D-03-0.106D-02-0.111D-02 Coeff-Com: -0.599D-03 0.125D-01 0.114D+00 0.352D+00 0.525D+00 Coeff: 0.710D-05-0.144D-04-0.130D-03-0.285D-03-0.106D-02-0.111D-02 Coeff: -0.599D-03 0.125D-01 0.114D+00 0.352D+00 0.525D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.41D-05 DE=-4.25D-08 OVMax= 1.82D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.75D-08 CP: 9.91D-01 5.62D-01 7.56D-01 5.41D-01 5.93D-01 CP: 5.42D-01 6.67D-01 6.51D-01 6.95D-01 7.62D-01 CP: 6.77D-01 E= -3495.99630594808 Delta-E= -0.000000006006 Rises=F Damp=F DIIS: error= 5.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.99630594808 IErMin=12 ErrMin= 5.21D-07 ErrMax= 5.21D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.77D-10 BMatP= 7.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-05-0.221D-05-0.520D-04-0.184D-03-0.791D-03-0.137D-02 Coeff-Com: -0.329D-02-0.207D-02 0.332D-01 0.129D+00 0.306D+00 0.540D+00 Coeff: 0.516D-05-0.221D-05-0.520D-04-0.184D-03-0.791D-03-0.137D-02 Coeff: -0.329D-02-0.207D-02 0.332D-01 0.129D+00 0.306D+00 0.540D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=5.74D-06 DE=-6.01D-09 OVMax= 7.56D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.07D-08 CP: 9.91D-01 5.62D-01 7.56D-01 5.41D-01 5.93D-01 CP: 5.43D-01 6.67D-01 6.52D-01 6.99D-01 7.75D-01 CP: 7.28D-01 7.25D-01 E= -3495.99630594839 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.99630594839 IErMin=13 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-10 BMatP= 9.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-05 0.146D-05-0.118D-04-0.739D-04-0.340D-03-0.719D-03 Coeff-Com: -0.209D-02-0.373D-02 0.130D-02 0.213D-01 0.107D+00 0.353D+00 Coeff-Com: 0.524D+00 Coeff: 0.181D-05 0.146D-05-0.118D-04-0.739D-04-0.340D-03-0.719D-03 Coeff: -0.209D-02-0.373D-02 0.130D-02 0.213D-01 0.107D+00 0.353D+00 Coeff: 0.524D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.53D-06 DE=-3.07D-10 OVMax= 2.61D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.85D-09 CP: 9.91D-01 5.62D-01 7.56D-01 5.41D-01 5.93D-01 CP: 5.43D-01 6.67D-01 6.52D-01 7.01D-01 7.79D-01 CP: 7.47D-01 7.96D-01 6.46D-01 E= -3495.99630594880 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3495.99630594880 IErMin=14 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-06 0.886D-06 0.357D-06-0.140D-04-0.698D-04-0.184D-03 Coeff-Com: -0.608D-03-0.151D-02-0.321D-02-0.483D-02 0.157D-01 0.102D+00 Coeff-Com: 0.249D+00 0.644D+00 Coeff: 0.344D-06 0.886D-06 0.357D-06-0.140D-04-0.698D-04-0.184D-03 Coeff: -0.608D-03-0.151D-02-0.321D-02-0.483D-02 0.157D-01 0.102D+00 Coeff: 0.249D+00 0.644D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=4.33D-07 DE=-4.18D-10 OVMax= 1.04D-06 SCF Done: E(RB3LYP) = -3495.99630595 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0074 KE= 3.470479385425D+03 PE=-2.651626507537D+04 EE= 1.037819592802D+04 Leave Link 502 at Thu Oct 23 11:39:48 2014, MaxMem= 1048576000 cpu: 3253.1 (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 Oct 23 11:39:48 2014, MaxMem= 1048576000 cpu: 5.1 (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 Oct 23 11:39:49 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 Oct 23 11:41:13 2014, MaxMem= 1048576000 cpu: 672.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.74678709D+00 1.02234847D+00-1.00454388D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000763281 -0.002521753 0.002346739 2 6 0.002577804 -0.010143931 0.007746064 3 6 0.000519693 0.000376054 -0.003588839 4 6 0.001681804 0.001015547 0.000519096 5 6 0.006024518 0.001324996 -0.000311227 6 1 0.000660910 0.002452566 -0.000047632 7 1 0.000000340 -0.001061460 -0.000187639 8 1 0.001446584 0.001647644 0.001032661 9 1 -0.002435572 0.002908996 0.002811586 10 8 0.002194893 0.005812239 0.010002362 11 8 0.003465915 0.004557399 -0.020335339 12 8 -0.004375640 0.001421631 0.000357640 13 1 0.002042937 -0.001788662 -0.000802591 14 8 -0.001019347 -0.000019888 -0.000763921 15 1 -0.000373900 -0.001361024 0.002303737 16 6 0.005243825 0.003635852 -0.007063232 17 8 -0.011179384 0.010276887 0.012106618 18 8 0.001490684 -0.020368297 -0.011224881 19 6 0.001142975 -0.001699043 -0.001089523 20 1 -0.001564622 -0.000089520 0.000520191 21 1 -0.002253016 0.002243016 0.000062343 22 1 -0.001724182 0.000292634 -0.000131493 23 6 -0.002053665 -0.002458530 -0.001250664 24 6 -0.006928127 0.002274241 -0.000001986 25 6 -0.006233180 0.001424435 0.001874392 26 6 -0.002684978 0.001596437 0.002406098 27 6 0.001627419 0.002879647 0.001932038 28 1 -0.002060786 0.001926466 0.001380275 29 1 -0.000037017 0.001945345 0.000832055 30 1 -0.001466694 -0.000040706 0.001547561 31 1 0.002488069 -0.000193277 -0.004259433 32 1 -0.004908773 -0.004456034 0.011069952 33 8 -0.006744949 0.005041502 -0.003824781 34 8 0.007864959 -0.015374258 0.001625354 35 8 -0.000108893 0.004297364 0.004107050 36 1 0.006352506 -0.000377224 -0.007891756 37 8 0.002117380 -0.000045314 -0.001861112 38 1 0.000045106 -0.003084680 0.000577041 39 6 -0.003646310 -0.002724839 -0.003146011 40 8 0.000764287 -0.003558891 -0.001471510 41 8 0.005572265 0.001798636 0.003477177 42 6 0.011118977 0.000295083 -0.001131457 43 6 0.001864493 -0.001778201 0.002399558 44 6 -0.002999881 -0.005031225 -0.001843385 45 6 -0.008101057 -0.001191553 0.002203824 46 6 0.004294717 0.008598336 -0.004016403 47 1 -0.002034449 0.000993346 -0.000737639 48 1 0.001927773 0.003142984 -0.002413755 49 1 -0.003211083 0.000383984 0.000164668 50 1 0.002935484 0.001376053 0.002502464 51 1 -0.003019406 0.005145079 0.001801209 52 8 -0.006099564 0.000351380 -0.002592374 53 8 0.001546090 0.005890585 0.007739809 54 8 -0.001362928 -0.001602719 -0.001215439 55 1 0.001957478 0.001822365 0.002693061 56 8 -0.000222692 0.000014938 0.003434076 57 1 0.000951687 -0.001516380 -0.000059309 58 6 0.027615750 -0.010827015 -0.021996798 59 8 0.027901336 0.025067405 -0.013943828 60 8 -0.001649256 0.007309510 0.002971495 61 6 0.008293662 0.010589079 -0.005952357 62 1 -0.002020683 -0.000704152 0.000852326 63 1 -0.000988108 0.006244041 -0.005445197 64 1 0.000444047 0.002211423 0.000595933 65 6 0.002921376 -0.003146735 0.001424187 66 6 0.001602006 -0.001108123 -0.001312404 67 6 0.002365930 -0.000927032 -0.000412574 68 6 -0.008228118 0.000796173 -0.008340067 69 6 0.001082239 -0.004196029 -0.000840654 70 1 0.000482007 -0.000123681 -0.001549878 71 1 0.001082930 -0.001590289 0.000580812 72 1 0.000236990 -0.001946142 -0.002305157 73 1 0.000998914 0.001539686 -0.003151529 74 1 -0.000512418 0.000801629 0.001315447 75 8 -0.001758976 -0.002138109 -0.004319553 76 8 -0.004886402 0.003338548 0.002211128 77 1 0.001215284 -0.000852129 -0.000640835 78 8 -0.001266912 -0.001043797 -0.002301875 79 1 0.001485479 0.000919036 0.003660682 80 8 0.003572506 0.003766142 -0.001381577 81 1 0.002883698 -0.001113764 -0.000117232 82 6 0.003099873 0.002847113 0.003476848 83 8 0.001374745 0.002115924 0.001827701 84 8 -0.002716548 -0.002781413 -0.001951823 85 6 -0.001379281 0.001226603 0.000398258 86 1 0.000078571 -0.000020005 -0.000056223 87 1 0.000090979 -0.000017394 0.000129835 88 1 0.000143922 -0.000034056 -0.000012731 89 6 0.000335691 -0.000465279 0.000588024 90 1 -0.000071555 -0.000143137 -0.000033616 91 1 -0.000043222 0.000005457 -0.000079150 92 1 0.000004372 -0.000155534 -0.000077942 93 19 -0.056099025 -0.042120208 0.045876955 ------------------------------------------------------------------- Cartesian Forces: Max 0.056099025 RMS 0.007160421 Leave Link 716 at Thu Oct 23 11:41:13 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 0.326171026 RMS 0.028460586 Search for a local minimum. Step number 5 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28461D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 5.02D-02 DEPred=-6.61D-02 R=-7.60D-01 Trust test=-7.60D-01 RLast= 6.01D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73888. Iteration 1 RMS(Cart)= 0.29689764 RMS(Int)= 0.00968931 Iteration 2 RMS(Cart)= 0.20494514 RMS(Int)= 0.00274001 Iteration 3 RMS(Cart)= 0.00696059 RMS(Int)= 0.00004421 Iteration 4 RMS(Cart)= 0.00000752 RMS(Int)= 0.00004413 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004413 ITry= 1 IFail=0 DXMaxC= 2.12D+00 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 2.54569 -0.00724 -0.00822 0.00000 -0.00822 2.53747 R2 2.59737 -0.00567 -0.01114 0.00000 -0.01114 2.58623 R3 2.88469 -0.01181 -0.02379 0.00000 -0.02379 2.86091 R4 2.88694 0.00159 -0.00073 0.00000 -0.00073 2.88621 R5 2.06684 -0.00211 -0.01022 0.00000 -0.01022 2.05662 R6 2.69755 0.00475 0.01179 0.00000 0.01179 2.70935 R7 2.64112 0.01368 0.01089 0.00000 0.01089 2.65202 R8 2.88722 0.00274 -0.00250 0.00000 -0.00250 2.88472 R9 2.07940 -0.00095 -0.00783 0.00000 -0.00783 2.07157 R10 2.68733 -0.00109 0.00177 0.00000 0.00177 2.68910 R11 2.85437 -0.00043 0.00084 0.00000 0.00084 2.85521 R12 2.07918 -0.00080 -0.00678 0.00000 -0.00678 2.07240 R13 2.69429 0.00183 0.00656 0.00000 0.00656 2.70085 R14 2.04281 0.00128 -0.00409 0.00000 -0.00409 2.03872 R15 2.71738 -0.00520 -0.00593 0.00000 -0.00593 2.71145 R16 1.83119 0.00078 0.00662 0.00000 0.00662 1.83780 R17 1.82825 0.00252 0.00820 0.00000 0.00820 1.83645 R18 2.53140 0.01256 0.02160 0.00000 0.02160 2.55300 R19 2.27673 0.01447 0.00485 0.00000 0.00485 2.28159 R20 2.70489 0.00315 0.00773 0.00000 0.00773 2.71262 R21 2.06442 0.00130 -0.00168 0.00000 -0.00168 2.06274 R22 2.06038 0.00028 -0.00007 0.00000 -0.00007 2.06031 R23 2.06487 0.00117 0.00261 0.00000 0.00261 2.06748 R24 2.92672 0.00002 -0.01613 0.00000 -0.01614 2.91058 R25 2.07575 -0.00183 -0.00979 0.00000 -0.00979 2.06596 R26 2.68954 0.00115 -0.00037 0.00000 -0.00038 2.68916 R27 2.90932 -0.00595 -0.01883 0.00000 -0.01883 2.89049 R28 2.89754 -0.00730 -0.01789 0.00000 -0.01787 2.87967 R29 2.03826 0.06307 0.00361 0.00000 0.00361 2.04187 R30 2.70389 0.00467 0.00095 0.00000 0.00097 2.70486 R31 2.61486 0.07233 0.01122 0.00000 0.01122 2.62608 R32 2.96021 -0.00430 -0.00569 0.00000 -0.00568 2.95453 R33 2.08164 -0.00049 -0.00789 0.00000 -0.00789 2.07375 R34 2.66219 0.00382 0.00925 0.00000 0.00925 2.67143 R35 2.92671 -0.00121 -0.00395 0.00000 -0.00397 2.92274 R36 2.08296 -0.00106 -0.00876 0.00000 -0.00876 2.07420 R37 2.67774 -0.00020 0.00465 0.00000 0.00465 2.68238 R38 2.07523 -0.00148 -0.00794 0.00000 -0.00794 2.06730 R39 5.24354 -0.05046 0.05784 0.00000 0.05784 5.30138 R40 2.70498 0.08437 0.00184 0.00000 0.00184 2.70682 R41 1.84124 0.00498 0.00714 0.00000 0.00714 1.84838 R42 1.82908 0.00290 0.00843 0.00000 0.00843 1.83752 R43 2.51094 -0.00048 0.00063 0.00000 0.00063 2.51157 R44 2.30431 0.00508 0.00119 0.00000 0.00119 2.30550 R45 2.73732 -0.00080 -0.00272 0.00000 -0.00272 2.73460 R46 2.91158 0.06183 -0.01479 0.00000 -0.01481 2.89676 R47 2.08575 -0.00098 -0.00643 0.00000 -0.00643 2.07933 R48 2.70842 0.00882 -0.01235 0.00000 -0.01233 2.69610 R49 2.89108 -0.00055 -0.00189 0.00000 -0.00189 2.88919 R50 2.90417 -0.01788 -0.00237 0.00000 -0.00241 2.90176 R51 2.06754 0.00025 -0.01344 0.00000 -0.01344 2.05410 R52 2.74083 -0.00539 0.00443 0.00000 0.00444 2.74528 R53 2.62864 0.00109 0.00858 0.00000 0.00858 2.63722 R54 2.92619 -0.01145 0.01317 0.00000 0.01317 2.93936 R55 2.08313 -0.00350 -0.01150 0.00000 -0.01150 2.07163 R56 2.67453 0.00001 0.00210 0.00000 0.00210 2.67663 R57 2.90515 0.00366 -0.01962 0.00000 -0.01960 2.88555 R58 2.08015 -0.00169 -0.00938 0.00000 -0.00938 2.07077 R59 2.69567 0.00076 0.00452 0.00000 0.00452 2.70019 R60 2.06959 -0.00360 -0.00992 0.00000 -0.00992 2.05967 R61 2.73507 -0.01268 -0.01440 0.00000 -0.01440 2.72067 R62 1.83210 0.00345 0.00852 0.00000 0.00852 1.84062 R63 1.83017 0.00169 0.00728 0.00000 0.00728 1.83745 R64 2.54404 0.01314 0.01228 0.00000 0.01228 2.55632 R65 2.28189 -0.00097 -0.00332 0.00000 -0.00332 2.27856 R66 2.73503 0.01321 0.00261 0.00000 0.00261 2.73764 R67 2.06577 -0.00182 -0.00086 0.00000 -0.00086 2.06490 R68 2.06091 0.00064 0.00168 0.00000 0.00168 2.06259 R69 2.05785 0.00162 0.00214 0.00000 0.00214 2.05998 R70 2.88434 0.00388 -0.00633 0.00000 -0.00632 2.87802 R71 2.08265 -0.00148 -0.00718 0.00000 -0.00718 2.07547 R72 2.70474 -0.00123 -0.00527 0.00000 -0.00526 2.69948 R73 2.91015 -0.00441 -0.01656 0.00000 -0.01656 2.89359 R74 2.93023 -0.00400 -0.01149 0.00000 -0.01150 2.91872 R75 2.06985 -0.00028 -0.00677 0.00000 -0.00677 2.06308 R76 2.68039 0.00092 0.01275 0.00000 0.01273 2.69313 R77 2.66297 0.00091 0.00065 0.00000 0.00065 2.66363 R78 2.90730 -0.00088 -0.00869 0.00000 -0.00870 2.89860 R79 2.07206 -0.00108 -0.00790 0.00000 -0.00790 2.06416 R80 2.66608 0.00062 0.00336 0.00000 0.00336 2.66945 R81 2.91651 -0.00491 -0.01778 0.00000 -0.01776 2.89875 R82 2.07482 -0.00174 -0.00767 0.00000 -0.00767 2.06715 R83 2.69631 -0.00489 0.01542 0.00000 0.01542 2.71173 R84 2.07890 -0.00234 -0.01079 0.00000 -0.01079 2.06811 R85 1.83059 0.00111 0.00707 0.00000 0.00707 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2.98669 D114 0.97788 -0.00009 0.00282 0.00000 0.00282 0.98070 D115 2.21666 0.06973 -0.07163 0.00000 -0.07207 2.14460 D116 -2.09648 0.05721 -0.06728 0.00000 -0.06719 -2.16367 D117 0.11545 -0.01401 -0.08289 0.00000 -0.08254 0.03291 D118 3.12696 -0.00024 0.00453 0.00000 0.00454 3.13150 D119 0.03639 -0.00071 0.00580 0.00000 0.00580 0.04219 D120 1.02611 0.00000 -0.00023 0.00000 -0.00023 1.02587 D121 3.11083 -0.00003 0.00000 0.00000 0.00001 3.11083 D122 -1.08794 -0.00007 0.00196 0.00000 0.00195 -1.08599 D123 2.90094 -0.07136 -0.06744 0.00000 -0.06749 2.83345 D124 0.81994 0.00592 -0.00139 0.00000 -0.00134 0.81860 D125 -1.31178 0.02463 -0.01040 0.00000 -0.01036 -1.32214 D126 0.82620 -0.07832 -0.08088 0.00000 -0.08097 0.74523 D127 -1.25480 -0.00104 -0.01484 0.00000 -0.01482 -1.26962 D128 2.89666 0.01767 -0.02385 0.00000 -0.02384 2.87283 D129 -1.35351 -0.10997 -0.07162 0.00000 -0.07169 -1.42520 D130 2.84867 -0.03268 -0.00558 0.00000 -0.00554 2.84313 D131 0.71695 -0.01398 -0.01459 0.00000 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0.00000 -0.00668 -0.83075 D150 0.42409 0.03484 0.01986 0.00000 0.01984 0.44393 D151 -1.68610 0.01604 0.02422 0.00000 0.02420 -1.66190 D152 2.49563 0.01573 0.06434 0.00000 0.06436 2.56000 D153 -2.17720 -0.03070 -0.02829 0.00000 -0.02838 -2.20558 D154 -0.11504 -0.00093 -0.01400 0.00000 -0.01388 -0.12892 D155 1.97969 0.00864 -0.04162 0.00000 -0.04165 1.93804 D156 0.20711 -0.03922 -0.01054 0.00000 -0.01063 0.19649 D157 2.24641 -0.02447 -0.00071 0.00000 -0.00073 2.24568 D158 -1.91939 -0.02624 0.01716 0.00000 0.01711 -1.90228 D159 2.23962 -0.01648 -0.01747 0.00000 -0.01754 2.22207 D160 -2.00428 -0.00173 -0.00764 0.00000 -0.00765 -2.01192 D161 0.11311 -0.00350 0.01023 0.00000 0.01020 0.12331 D162 -1.92991 -0.01727 -0.01054 0.00000 -0.01061 -1.94052 D163 0.10938 -0.00253 -0.00071 0.00000 -0.00071 0.10867 D164 2.22677 -0.00430 0.01717 0.00000 0.01713 2.24390 D165 0.99261 0.00156 0.01197 0.00000 0.01198 1.00459 D166 -3.12966 -0.00036 0.00329 0.00000 0.00329 -3.12637 D167 -1.05554 -0.00391 0.00791 0.00000 0.00789 -1.04765 D168 -1.15780 -0.09063 0.01573 0.00000 0.01566 -1.14214 D169 0.77004 0.04415 0.03231 0.00000 0.03231 0.80235 D170 2.92062 0.00029 0.01600 0.00000 0.01608 2.93670 D171 3.11034 -0.08853 -0.00162 0.00000 -0.00171 3.10863 D172 -1.24501 0.04625 0.01496 0.00000 0.01494 -1.23007 D173 0.90558 0.00238 -0.00134 0.00000 -0.00130 0.90428 D174 1.03786 -0.08600 0.00037 0.00000 0.00026 1.03811 D175 2.96570 0.04878 0.01695 0.00000 0.01691 2.98261 D176 -1.16691 0.00491 0.00065 0.00000 0.00067 -1.16623 D177 -1.11459 0.01089 -0.01470 0.00000 -0.01469 -1.12927 D178 2.99919 -0.00554 0.00914 0.00000 0.00914 3.00832 D179 0.95560 -0.00477 0.01114 0.00000 0.01113 0.96673 D180 2.46848 0.00285 0.02668 0.00000 0.02653 2.49502 D181 -1.74012 0.00359 0.03503 0.00000 0.03519 -1.70493 D182 0.37721 -0.00352 0.00147 0.00000 0.00145 0.37866 D183 3.06066 -0.05132 0.00422 0.00000 0.00422 3.06488 D184 -0.02907 -0.00378 0.01096 0.00000 0.01097 -0.01810 D185 -1.22748 -0.00180 -0.00301 0.00000 -0.00302 -1.23050 D186 0.88424 -0.00468 -0.00850 0.00000 -0.00850 0.87575 D187 2.98291 0.00101 -0.00303 0.00000 -0.00303 2.97987 D188 -3.12111 -0.00740 -0.02127 0.00000 -0.02127 3.14081 D189 1.05586 0.00385 0.00330 0.00000 0.00333 1.05919 D190 -1.02013 -0.00076 0.00190 0.00000 0.00187 -1.01825 D191 1.06702 -0.00785 -0.02110 0.00000 -0.02111 1.04590 D192 -1.03920 0.00341 0.00347 0.00000 0.00348 -1.03572 D193 -3.11519 -0.00120 0.00207 0.00000 0.00203 -3.11316 D194 -1.04120 -0.00703 -0.02009 0.00000 -0.02010 -1.06130 D195 3.13576 0.00422 0.00448 0.00000 0.00450 3.14027 D196 1.05978 -0.00039 0.00307 0.00000 0.00305 1.06282 D197 1.03544 -0.00367 -0.01154 0.00000 -0.01152 1.02392 D198 -1.04802 -0.00190 -0.00997 0.00000 -0.00997 -1.05799 D199 -3.08186 0.00319 -0.01334 0.00000 -0.01333 -3.09519 D200 -3.04768 -0.00079 0.00032 0.00000 0.00032 -3.04736 D201 0.07124 -0.00131 0.00082 0.00000 0.00082 0.07207 D202 -0.96027 0.00045 0.00135 0.00000 0.00135 -0.95893 D203 2.15865 -0.00006 0.00185 0.00000 0.00185 2.16050 D204 1.09473 -0.00104 0.00588 0.00000 0.00588 1.10060 D205 -2.06954 -0.00156 0.00638 0.00000 0.00638 -2.06316 D206 2.91612 0.00076 -0.00844 0.00000 -0.00844 2.90769 D207 0.85233 0.00073 -0.00935 0.00000 -0.00935 0.84298 D208 -1.16351 0.00060 -0.00833 0.00000 -0.00833 -1.17184 D209 0.89531 0.00049 -0.00270 0.00000 -0.00272 0.89259 D210 -1.16848 0.00045 -0.00361 0.00000 -0.00363 -1.17211 D211 3.09886 0.00032 -0.00259 0.00000 -0.00261 3.09625 D212 -1.24496 -0.00076 -0.01172 0.00000 -0.01172 -1.25668 D213 2.97443 -0.00079 -0.01263 0.00000 -0.01263 2.96180 D214 0.95859 -0.00092 -0.01161 0.00000 -0.01161 0.94698 D215 -0.96394 -0.00027 0.00589 0.00000 0.00589 -0.95805 D216 -3.04943 -0.00079 0.00920 0.00000 0.00920 -3.04023 D217 1.13562 -0.00335 -0.00395 0.00000 -0.00394 1.13168 D218 -2.85044 -0.00024 0.00627 0.00000 0.00628 -2.84416 D219 -0.74587 -0.00193 -0.00046 0.00000 -0.00044 -0.74631 D220 1.26801 0.00071 0.00992 0.00000 0.00989 1.27790 D221 -0.91578 -0.00143 -0.00427 0.00000 -0.00430 -0.92008 D222 1.17365 -0.00192 -0.01009 0.00000 -0.01010 1.16354 D223 -3.06919 -0.00087 -0.00356 0.00000 -0.00357 -3.07277 D224 1.14243 -0.00095 -0.00273 0.00000 -0.00274 1.13968 D225 -3.05133 -0.00145 -0.00855 0.00000 -0.00855 -3.05988 D226 -1.01099 -0.00039 -0.00201 0.00000 -0.00202 -1.01300 D227 -3.08773 -0.00028 -0.00464 0.00000 -0.00465 -3.09239 D228 -0.99831 -0.00077 -0.01046 0.00000 -0.01046 -1.00876 D229 1.04204 0.00028 -0.00393 0.00000 -0.00393 1.03811 D230 -1.00660 0.00111 -0.01169 0.00000 -0.01168 -1.01828 D231 1.15715 0.00056 -0.01057 0.00000 -0.01057 1.14658 D232 -3.04605 0.00087 -0.01189 0.00000 -0.01190 -3.05794 D233 -1.05742 -0.00747 -0.02146 0.00000 -0.02153 -1.07895 D234 0.99696 -0.00035 0.00515 0.00000 0.00516 1.00211 D235 3.08686 0.00138 0.00929 0.00000 0.00933 3.09619 D236 3.14130 -0.00706 -0.01817 0.00000 -0.01824 3.12307 D237 -1.08751 0.00006 0.00844 0.00000 0.00845 -1.07906 D238 1.00240 0.00178 0.01258 0.00000 0.01262 1.01502 D239 1.13696 -0.00994 -0.02550 0.00000 -0.02557 1.11140 D240 -3.09184 -0.00282 0.00111 0.00000 0.00112 -3.09073 D241 -1.00194 -0.00109 0.00525 0.00000 0.00529 -0.99665 D242 0.89696 0.00023 -0.01635 0.00000 -0.01634 0.88062 D243 -1.25563 0.00082 -0.01425 0.00000 -0.01426 -1.26989 D244 2.97584 -0.00017 -0.01408 0.00000 -0.01408 2.96176 D245 -3.12619 -0.00035 0.00022 0.00000 0.00022 -3.12597 D246 0.03769 0.00016 0.00005 0.00000 0.00005 0.03774 D247 1.03987 0.00010 -0.00095 0.00000 -0.00095 1.03893 D248 3.12593 0.00004 -0.00017 0.00000 -0.00017 3.12576 D249 -1.06919 -0.00006 0.00053 0.00000 0.00052 -1.06867 Item Value Threshold Converged? Maximum Force 0.326171 0.000450 NO RMS Force 0.028461 0.000300 NO Maximum Displacement 2.118369 0.001800 NO RMS Displacement 0.499709 0.001200 NO Predicted change in Energy=-1.039408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:41:13 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853595 -0.296297 2.571697 2 6 0 -3.908444 -0.805693 0.438341 3 6 0 -4.951577 0.209589 0.900694 4 6 0 -5.300545 -0.060537 2.362044 5 6 0 -4.024758 -0.027094 3.170813 6 1 0 -5.857582 0.070834 0.299349 7 1 0 -5.958054 0.746084 2.708053 8 1 0 -4.063178 0.303772 4.196952 9 1 0 -4.295609 -1.820591 0.371132 10 8 0 -2.763582 -0.797407 1.301352 11 8 0 -3.318143 -0.414263 -0.773197 12 8 0 -4.428760 1.530472 0.817687 13 1 0 -4.371005 1.791040 -0.117498 14 8 0 -5.975990 -1.320064 2.354591 15 1 0 -6.193747 -1.563143 3.269962 16 6 0 -1.440022 -0.111225 3.081142 17 8 0 -1.113897 0.926825 3.881936 18 8 0 -0.529559 -0.773643 2.645267 19 6 0 -2.028280 1.826388 4.526322 20 1 0 -2.631471 1.317011 5.280105 21 1 0 -1.387534 2.553464 5.025816 22 1 0 -2.675351 2.327721 3.800416 23 6 0 -2.941651 0.027997 -3.011013 24 6 0 -1.007388 -1.070862 -2.001875 25 6 0 -1.532570 -2.433848 -2.436148 26 6 0 -3.092918 -2.368549 -2.362104 27 6 0 -3.647541 -0.956713 -2.060056 28 1 0 -3.127540 -0.268314 -4.046804 29 1 0 -1.192306 -3.155714 -1.682907 30 1 0 -3.447497 -2.623297 -3.369153 31 1 0 -4.732131 -0.962725 -2.202848 32 1 0 -1.318713 -0.986308 -0.970644 33 8 0 -1.540749 0.019012 -2.761128 34 8 0 0.362756 -0.849209 -1.933099 35 8 0 -1.151550 -2.840438 -3.735357 36 1 0 -0.192150 -3.024118 -3.685068 37 8 0 -3.651088 -3.229219 -1.381009 38 1 0 -3.441800 -4.149027 -1.616927 39 6 0 -3.448674 1.453811 -2.788308 40 8 0 -4.499966 1.701111 -3.562929 41 8 0 -2.992082 2.237507 -1.972354 42 6 0 1.858859 0.764977 -2.704440 43 6 0 2.695819 -0.520983 -0.790111 44 6 0 3.281177 -1.451567 -1.862152 45 6 0 2.344479 -1.603487 -3.094594 46 6 0 1.212064 -0.579932 -3.054663 47 1 0 2.752367 0.919611 -3.327709 48 1 0 3.376708 -2.428957 -1.374952 49 1 0 2.958110 -1.396304 -3.978517 50 1 0 0.668273 -0.530456 -3.997953 51 1 0 1.872375 -1.043106 -0.309629 52 8 0 2.236496 0.747626 -1.328723 53 8 0 3.660127 -0.189203 0.162573 54 8 0 4.523532 -0.964406 -2.336967 55 1 0 5.105280 -0.886812 -1.559630 56 8 0 1.721687 -2.884675 -3.205884 57 1 0 2.408392 -3.556402 -3.356405 58 6 0 0.942454 1.943899 -3.032866 59 8 0 0.976750 2.915742 -2.092507 60 8 0 0.314548 2.002960 -4.060538 61 6 0 0.199542 4.095534 -2.413071 62 1 0 0.677173 4.648706 -3.225391 63 1 0 -0.810884 3.812712 -2.713690 64 1 0 0.189215 4.700590 -1.506369 65 6 0 4.593402 -0.897826 2.272930 66 6 0 5.262446 1.355784 2.734284 67 6 0 3.967983 1.934052 2.121485 68 6 0 2.851642 0.883745 2.179873 69 6 0 3.341130 -0.424827 1.546591 70 1 0 4.336563 -1.072843 3.326325 71 1 0 4.165525 2.174198 1.074377 72 1 0 2.591267 0.700577 3.226414 73 1 0 2.548291 -1.173413 1.640011 74 1 0 6.113461 1.993532 2.487439 75 8 0 5.622529 0.089322 2.188902 76 8 0 5.037728 1.288515 4.124159 77 1 0 5.891998 1.192433 4.578738 78 8 0 3.629337 3.157870 2.740398 79 1 0 3.526633 2.968181 3.689828 80 8 0 1.633488 1.305073 1.549185 81 1 0 1.869726 1.633038 0.659500 82 6 0 5.158370 -2.205203 1.710599 83 8 0 6.180563 -2.630079 2.456094 84 8 0 4.723678 -2.787198 0.739248 85 6 0 6.814551 -3.849079 2.014990 86 1 0 7.207272 -3.726664 1.002786 87 1 0 7.624654 -4.035089 2.718856 88 1 0 6.097983 -4.674039 2.026463 89 6 0 -5.100217 3.013220 -3.452763 90 1 0 -4.359652 3.780882 -3.686342 91 1 0 -5.911474 3.028639 -4.178172 92 1 0 -5.487425 3.173708 -2.443355 93 19 0 -0.567821 1.593211 -0.162969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0711464 0.0394898 0.0343047 Leave Link 202 at Thu Oct 23 11:41:13 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9346.0164082591 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= 93 NActive= 93 NUniq= 93 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 Oct 23 11:41:13 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= 883 RedAO= T EigKep= 9.62D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 794 794 794 794 800 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:41:16 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:41:17 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.013940 0.015752 -0.000099 Rot= 0.999999 0.000881 0.000146 0.001117 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.036526 -0.034152 0.000609 Rot= 0.999993 -0.002705 -0.000347 -0.002681 Ang= -0.44 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.61D-01 Max alpha theta= 10.057 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 11:41:21 2014, MaxMem= 1048576000 cpu: 34.3 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 770000000 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= -3496.04959222310 DIIS: error= 7.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04959222310 IErMin= 1 ErrMin= 7.78D-04 ErrMax= 7.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-03 BMatP= 2.91D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.869 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=1.13D-02 OVMax= 9.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -3496.05095378238 Delta-E= -0.001361559287 Rises=F Damp=F DIIS: error= 5.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05095378238 IErMin= 2 ErrMin= 5.71D-04 ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 2.91D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 Coeff-Com: 0.384D+00 0.616D+00 Coeff-En: 0.100D+00 0.900D+00 Coeff: 0.382D+00 0.618D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.98D-05 MaxDP=9.04D-03 DE=-1.36D-03 OVMax= 6.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.28D-05 CP: 1.00D+00 8.03D-01 E= -3496.05151897955 Delta-E= -0.000565197168 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.05151897955 IErMin= 3 ErrMin= 3.98D-04 ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-04 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.809D-02 0.410D+00 0.582D+00 Coeff-En: 0.000D+00 0.359D+00 0.641D+00 Coeff: 0.806D-02 0.410D+00 0.582D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=3.54D-03 DE=-5.65D-04 OVMax= 4.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 8.95D-01 5.90D-01 E= -3496.05202874592 Delta-E= -0.000509766374 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05202874592 IErMin= 4 ErrMin= 1.71D-04 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 7.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.344D-02 0.251D+00 0.377D+00 0.375D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.344D-02 0.251D+00 0.376D+00 0.376D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=1.28D-03 DE=-5.10D-04 OVMax= 1.76D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.49D-06 CP: 1.00D+00 8.97D-01 6.16D-01 4.22D-01 E= -3496.05206175664 Delta-E= -0.000033010718 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05206175664 IErMin= 5 ErrMin= 3.96D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 4.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.914D-01 0.140D+00 0.220D+00 0.552D+00 Coeff: -0.288D-02 0.914D-01 0.140D+00 0.220D+00 0.552D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.57D-04 DE=-3.30D-05 OVMax= 3.85D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 8.98D-01 6.16D-01 4.69D-01 6.02D-01 E= -3496.05206349100 Delta-E= -0.000001734354 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05206349100 IErMin= 6 ErrMin= 7.73D-06 ErrMax= 7.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.266D-01 0.407D-01 0.819D-01 0.282D+00 0.570D+00 Coeff: -0.119D-02 0.266D-01 0.407D-01 0.819D-01 0.282D+00 0.570D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=3.93D-05 DE=-1.73D-06 OVMax= 5.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 8.98D-01 6.16D-01 4.75D-01 6.59D-01 CP: 7.09D-01 E= -3496.05206360420 Delta-E= -0.000000113205 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05206360420 IErMin= 7 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-03 0.532D-02 0.793D-02 0.217D-01 0.935D-01 0.282D+00 Coeff-Com: 0.589D+00 Coeff: -0.325D-03 0.532D-02 0.793D-02 0.217D-01 0.935D-01 0.282D+00 Coeff: 0.589D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.33D-05 DE=-1.13D-07 OVMax= 2.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 8.98D-01 6.16D-01 4.77D-01 6.62D-01 CP: 7.39D-01 7.12D-01 E= -3496.05206361123 Delta-E= -0.000000007027 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05206361123 IErMin= 8 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-04-0.554D-03-0.979D-03 0.201D-02 0.202D-01 0.102D+00 Coeff-Com: 0.384D+00 0.493D+00 Coeff: -0.391D-04-0.554D-03-0.979D-03 0.201D-02 0.202D-01 0.102D+00 Coeff: 0.384D+00 0.493D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.19D-08 MaxDP=6.89D-06 DE=-7.03D-09 OVMax= 1.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 8.98D-01 6.16D-01 4.76D-01 6.63D-01 CP: 7.49D-01 7.67D-01 6.00D-01 E= -3496.05206361332 Delta-E= -0.000000002092 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05206361332 IErMin= 9 ErrMin= 3.95D-07 ErrMax= 3.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-05-0.857D-03-0.137D-02-0.893D-03 0.317D-02 0.343D-01 Coeff-Com: 0.180D+00 0.306D+00 0.480D+00 Coeff: 0.651D-05-0.857D-03-0.137D-02-0.893D-03 0.317D-02 0.343D-01 Coeff: 0.180D+00 0.306D+00 0.480D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=1.77D-06 DE=-2.09D-09 OVMax= 3.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 8.98D-01 6.16D-01 4.76D-01 6.63D-01 CP: 7.50D-01 7.76D-01 6.31D-01 5.92D-01 E= -3496.05206361368 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05206361368 IErMin=10 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.845D-05-0.403D-03-0.630D-03-0.707D-03-0.632D-03 0.642D-02 Coeff-Com: 0.519D-01 0.102D+00 0.258D+00 0.584D+00 Coeff: 0.845D-05-0.403D-03-0.630D-03-0.707D-03-0.632D-03 0.642D-02 Coeff: 0.519D-01 0.102D+00 0.258D+00 0.584D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=4.41D-07 DE=-3.64D-10 OVMax= 6.16D-07 SCF Done: E(RB3LYP) = -3496.05206361 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0075 KE= 3.470148448314D+03 PE=-2.686454798021D+04 EE= 1.055233106003D+04 Leave Link 502 at Thu Oct 23 11:46:21 2014, MaxMem= 1048576000 cpu: 2392.5 (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 Oct 23 11:46:22 2014, MaxMem= 1048576000 cpu: 5.2 (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 Oct 23 11:46:22 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 Oct 23 11:47:53 2014, MaxMem= 1048576000 cpu: 729.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.64113259D+00 7.10250732D-01 5.00916207D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001525644 -0.003577572 0.001897087 2 6 0.004891899 -0.005589652 0.001999218 3 6 0.001746324 0.001557030 -0.003248161 4 6 0.001207321 -0.002567617 0.001400750 5 6 0.000622996 0.000390054 -0.001569994 6 1 -0.001169998 0.002095783 -0.001207551 7 1 -0.001533950 0.000305538 0.000574301 8 1 -0.000072241 0.000565680 0.000845584 9 1 -0.002352189 -0.001148063 0.002698817 10 8 0.002515018 0.003246732 0.001907923 11 8 -0.004641426 0.004838464 -0.007877176 12 8 -0.003632994 0.002066078 -0.000703174 13 1 0.002274285 -0.002685437 0.001539890 14 8 -0.000547151 0.000616274 0.002402989 15 1 0.000968708 0.000321072 -0.001478599 16 6 -0.000400355 0.007698810 -0.001978958 17 8 -0.003547365 -0.001584058 0.006570539 18 8 0.002498043 -0.008386861 -0.003115738 19 6 0.001019731 0.001229253 -0.001337363 20 1 0.000391375 -0.000641967 0.001077257 21 1 -0.000259992 0.000984944 -0.000475731 22 1 -0.000472183 -0.000410881 0.000308627 23 6 0.004123167 -0.003316530 -0.000526354 24 6 0.001470596 0.003388891 -0.003755125 25 6 -0.002275941 -0.000395084 -0.004357867 26 6 -0.000723768 -0.000939242 0.003528514 27 6 0.001766945 0.000364529 0.002386350 28 1 -0.001469828 0.000500846 -0.001665220 29 1 0.000727563 -0.000571667 0.001949814 30 1 -0.001326414 -0.001022454 -0.001174938 31 1 -0.001038290 0.000183380 -0.002364278 32 1 -0.000769455 0.001288833 0.007894057 33 8 -0.002115741 0.002720982 0.000709908 34 8 -0.002016079 -0.009500043 0.000241991 35 8 0.000609374 0.003168300 0.002861279 36 1 0.001401362 -0.000125427 -0.002899669 37 8 0.001152138 -0.001223532 -0.001387258 38 1 -0.000353168 0.001634035 0.000314896 39 6 0.000363942 -0.002031836 0.001366024 40 8 -0.001225942 0.001085461 -0.001198577 41 8 0.002109738 0.001805132 0.000210002 42 6 0.004228500 0.001652629 0.000159670 43 6 0.003131285 0.003213872 0.002880966 44 6 -0.000580368 -0.000293035 -0.001261172 45 6 -0.004920607 -0.002024071 0.000439106 46 6 0.000965138 0.004599252 -0.001942557 47 1 0.000683914 -0.001029414 -0.000406957 48 1 0.002928524 -0.001322439 0.000104076 49 1 0.000573903 0.000081899 -0.001359009 50 1 -0.002168961 -0.000848017 0.000601406 51 1 -0.004730097 0.002451534 0.001186407 52 8 -0.001504078 0.002656596 0.003414319 53 8 0.003460499 -0.002914615 -0.000034436 54 8 0.000016584 -0.001676987 0.000366227 55 1 -0.001431416 0.001075284 -0.000410700 56 8 0.002806639 -0.001597043 0.002200099 57 1 -0.001435656 0.001133963 0.000197318 58 6 0.005872333 -0.005002613 -0.002265753 59 8 -0.005090747 0.001033162 0.002120596 60 8 0.000458123 0.003731357 -0.000989758 61 6 -0.000193912 0.003058082 -0.002248262 62 1 0.000190311 -0.000677668 0.000189618 63 1 -0.000565796 0.000154246 0.000387930 64 1 0.000755030 0.000063145 0.000484050 65 6 0.001270144 0.001736370 -0.000350874 66 6 0.000025327 -0.005205265 -0.001209928 67 6 -0.000193787 0.002356429 -0.000338638 68 6 -0.004323045 -0.000950296 -0.000797064 69 6 -0.002386944 0.000551784 -0.001085239 70 1 -0.000295054 -0.000460856 0.000956581 71 1 0.001224290 -0.000449690 -0.001278984 72 1 -0.002235365 -0.001045971 -0.000298354 73 1 -0.000396827 -0.001706897 -0.001703114 74 1 0.000942264 0.001976756 0.001125148 75 8 0.000713791 0.002812774 -0.000196614 76 8 0.000794475 0.000503389 0.001707257 77 1 -0.001809919 -0.000814261 -0.001392430 78 8 -0.002502997 -0.001014512 0.000672545 79 1 0.002238519 0.000774159 -0.000756671 80 8 0.000781092 0.007994902 -0.007137927 81 1 0.009788755 -0.002950487 0.002798596 82 6 0.000504046 0.003107764 0.000999442 83 8 0.001597770 -0.000740082 0.000107464 84 8 -0.000514731 -0.002602187 -0.000967319 85 6 0.000147905 -0.000967866 -0.000653813 86 1 -0.000105776 0.000164160 0.000003554 87 1 -0.000249643 0.000851586 0.000592450 88 1 -0.000093297 0.000169084 0.000005072 89 6 -0.000127519 0.000976228 0.000558218 90 1 0.000050833 -0.000102801 0.000020379 91 1 0.000147164 -0.000976331 -0.000409303 92 1 0.000178909 -0.000399739 0.000042674 93 19 -0.007009936 -0.007445443 0.002809627 ------------------------------------------------------------------- Cartesian Forces: Max 0.009788755 RMS 0.002472449 Leave Link 716 at Thu Oct 23 11:47:54 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 0.034422856 RMS 0.005021533 Search for a local minimum. Step number 6 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50215D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00297 0.00302 0.00313 0.00327 Eigenvalues --- 0.00346 0.00499 0.00550 0.00590 0.00686 Eigenvalues --- 0.00768 0.00802 0.00803 0.00814 0.00817 Eigenvalues --- 0.00886 0.01026 0.01064 0.01220 0.01282 Eigenvalues --- 0.01297 0.01311 0.01433 0.01483 0.01488 Eigenvalues --- 0.01495 0.01499 0.01506 0.01510 0.01539 Eigenvalues --- 0.01570 0.01578 0.01594 0.01596 0.01615 Eigenvalues --- 0.01631 0.01639 0.01691 0.01709 0.01813 Eigenvalues --- 0.01900 0.02075 0.02131 0.02225 0.02246 Eigenvalues --- 0.02310 0.02743 0.02926 0.02969 0.03122 Eigenvalues --- 0.03219 0.03307 0.03656 0.04390 0.04412 Eigenvalues --- 0.04440 0.04483 0.04536 0.04547 0.04622 Eigenvalues --- 0.04772 0.04790 0.04800 0.04942 0.04953 Eigenvalues --- 0.05035 0.05058 0.05152 0.05239 0.05279 Eigenvalues --- 0.05309 0.05445 0.05539 0.05669 0.05736 Eigenvalues --- 0.05808 0.05999 0.06210 0.06352 0.06364 Eigenvalues --- 0.06484 0.06512 0.06672 0.06771 0.06819 Eigenvalues --- 0.06940 0.06968 0.06998 0.07131 0.07170 Eigenvalues --- 0.07183 0.07240 0.07340 0.07903 0.07994 Eigenvalues --- 0.08342 0.08469 0.09226 0.09629 0.09822 Eigenvalues --- 0.09938 0.10060 0.10328 0.10333 0.10348 Eigenvalues --- 0.10525 0.10646 0.10733 0.10736 0.10753 Eigenvalues --- 0.10855 0.11094 0.11623 0.11758 0.12402 Eigenvalues --- 0.13549 0.14586 0.14758 0.14809 0.15551 Eigenvalues --- 0.15806 0.15922 0.15951 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 0.16006 Eigenvalues --- 0.16019 0.16112 0.16502 0.16556 0.16708 Eigenvalues --- 0.16850 0.17303 0.17492 0.18078 0.18824 Eigenvalues --- 0.18859 0.19098 0.19200 0.19332 0.19696 Eigenvalues --- 0.19775 0.20250 0.20339 0.20952 0.21890 Eigenvalues --- 0.22504 0.24047 0.24449 0.24553 0.24710 Eigenvalues --- 0.24928 0.24981 0.24988 0.24997 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25150 0.25536 0.25578 Eigenvalues --- 0.25917 0.26073 0.26092 0.26223 0.26306 Eigenvalues --- 0.26418 0.26649 0.26859 0.27106 0.27175 Eigenvalues --- 0.28943 0.29091 0.29230 0.29878 0.30507 Eigenvalues --- 0.31054 0.31141 0.31302 0.31459 0.31506 Eigenvalues --- 0.31564 0.31592 0.31620 0.31681 0.31729 Eigenvalues --- 0.31840 0.31915 0.31941 0.31966 0.32007 Eigenvalues --- 0.32096 0.32228 0.32272 0.33494 0.33649 Eigenvalues --- 0.33878 0.33977 0.34215 0.34226 0.34237 Eigenvalues --- 0.34242 0.34247 0.34336 0.34412 0.34442 Eigenvalues --- 0.34462 0.35284 0.39090 0.39662 0.39899 Eigenvalues --- 0.40705 0.40877 0.40897 0.41032 0.41195 Eigenvalues --- 0.41648 0.42058 0.42824 0.43121 0.43196 Eigenvalues --- 0.43307 0.43377 0.43693 0.44027 0.44142 Eigenvalues --- 0.44405 0.44454 0.44675 0.44949 0.45626 Eigenvalues --- 0.45813 0.46789 0.47015 0.48472 0.50928 Eigenvalues --- 0.52558 0.53172 0.54203 0.54832 0.55968 Eigenvalues --- 0.57068 0.57682 0.57911 0.58013 0.58066 Eigenvalues --- 0.58090 0.58142 0.58265 0.96207 0.97489 Eigenvalues --- 0.98738 0.99344 2.79218 RFO step: Lambda=-7.76576157D-02 EMin= 2.17568413D-03 Quartic linear search produced a step of -0.36201. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.20376637 RMS(Int)= 0.01630625 Iteration 2 RMS(Cart)= 0.22031076 RMS(Int)= 0.00994695 Iteration 3 RMS(Cart)= 0.23028287 RMS(Int)= 0.00436081 Iteration 4 RMS(Cart)= 0.01244078 RMS(Int)= 0.00021317 Iteration 5 RMS(Cart)= 0.00003370 RMS(Int)= 0.00021292 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021292 ITry= 1 IFail=0 DXMaxC= 2.81D+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 2.53747 -0.00121 -0.00105 0.00007 -0.00097 2.53650 R2 2.58623 0.00092 -0.00142 0.00755 0.00614 2.59237 R3 2.86091 -0.00050 -0.00304 0.00141 -0.00164 2.85927 R4 2.88621 0.00179 -0.00009 0.00987 0.00975 2.89596 R5 2.05662 0.00174 -0.00131 0.00911 0.00780 2.06442 R6 2.70935 0.00380 0.00151 0.01454 0.01606 2.72540 R7 2.65202 0.00745 0.00139 0.01751 0.01890 2.67092 R8 2.88472 0.00307 -0.00032 0.01340 0.01308 2.89780 R9 2.07157 0.00136 -0.00100 0.00566 0.00466 2.07623 R10 2.68910 -0.00112 0.00023 -0.00093 -0.00071 2.68839 R11 2.85521 -0.00072 0.00011 -0.00373 -0.00363 2.85158 R12 2.07240 0.00132 -0.00087 0.00667 0.00580 2.07820 R13 2.70085 -0.00103 0.00084 -0.00581 -0.00497 2.69588 R14 2.03872 0.00098 -0.00052 0.00228 0.00175 2.04048 R15 2.71145 -0.00051 -0.00076 0.00409 0.00333 2.71478 R16 1.83780 -0.00207 0.00085 -0.00616 -0.00532 1.83249 R17 1.83645 -0.00169 0.00105 -0.00671 -0.00567 1.83078 R18 2.55300 0.00262 0.00276 0.01652 0.01928 2.57228 R19 2.28159 0.00761 0.00062 0.00822 0.00884 2.29043 R20 2.71262 0.00010 0.00099 -0.00001 0.00098 2.71360 R21 2.06274 0.00083 -0.00021 -0.00086 -0.00108 2.06166 R22 2.06031 0.00029 -0.00001 0.00127 0.00126 2.06157 R23 2.06748 -0.00012 0.00033 0.00060 0.00093 2.06841 R24 2.91058 0.00297 -0.00206 0.01244 0.01031 2.92089 R25 2.06596 0.00169 -0.00125 0.00852 0.00726 2.07323 R26 2.68916 -0.00281 -0.00005 0.00082 0.00080 2.68996 R27 2.89049 -0.00007 -0.00241 0.00140 -0.00101 2.88947 R28 2.87967 -0.00011 -0.00230 0.01220 0.00986 2.88953 R29 2.04187 0.01198 0.00046 0.01074 0.01121 2.05308 R30 2.70486 -0.00171 0.00012 -0.00355 -0.00337 2.70149 R31 2.62608 0.00635 0.00143 0.01353 0.01497 2.64104 R32 2.95453 0.00096 -0.00073 0.01204 0.01132 2.96584 R33 2.07375 0.00194 -0.00101 0.00786 0.00685 2.08060 R34 2.67143 -0.00030 0.00118 -0.00515 -0.00396 2.66747 R35 2.92274 0.00032 -0.00050 0.00590 0.00544 2.92818 R36 2.07420 0.00174 -0.00112 0.00765 0.00653 2.08074 R37 2.68238 -0.00131 0.00059 -0.00305 -0.00246 2.67992 R38 2.06730 0.00134 -0.00102 0.00637 0.00536 2.07265 R39 5.30138 -0.00791 0.00740 -0.01028 -0.00288 5.29850 R40 2.70682 0.01137 0.00024 0.01067 0.01091 2.71773 R41 1.84838 0.00125 0.00091 -0.00207 -0.00116 1.84722 R42 1.83752 -0.00170 0.00108 -0.00716 -0.00608 1.83143 R43 2.51157 0.00145 0.00008 0.00932 0.00940 2.52096 R44 2.30550 0.00209 0.00015 0.00094 0.00109 2.30658 R45 2.73460 -0.00054 -0.00035 -0.00660 -0.00695 2.72765 R46 2.89676 0.01080 -0.00188 0.02698 0.02487 2.92163 R47 2.07933 0.00064 -0.00082 0.00495 0.00413 2.08346 R48 2.69610 -0.00200 -0.00159 0.00545 0.00399 2.70009 R49 2.88919 0.00147 -0.00024 -0.00017 -0.00042 2.88877 R50 2.90176 0.00186 -0.00029 0.01274 0.01245 2.91422 R51 2.05410 0.00293 -0.00172 0.01251 0.01079 2.06489 R52 2.74528 -0.00398 0.00056 -0.00349 -0.00267 2.74261 R53 2.63722 -0.00024 0.00110 0.01520 0.01630 2.65352 R54 2.93936 0.00190 0.00169 0.00489 0.00652 2.94588 R55 2.07163 0.00148 -0.00147 0.00793 0.00646 2.07808 R56 2.67663 -0.00143 0.00027 -0.00298 -0.00271 2.67392 R57 2.88555 0.00103 -0.00252 0.01040 0.00780 2.89335 R58 2.07077 0.00143 -0.00120 0.00754 0.00634 2.07711 R59 2.70019 -0.00037 0.00058 -0.00300 -0.00242 2.69777 R60 2.05967 0.00052 -0.00127 0.00571 0.00444 2.06412 R61 2.72067 -0.01061 -0.00184 -0.00952 -0.01137 2.70930 R62 1.84062 -0.00110 0.00109 -0.00661 -0.00552 1.83510 R63 1.83745 -0.00183 0.00093 -0.00651 -0.00558 1.83187 R64 2.55632 0.00314 0.00157 0.00206 0.00364 2.55996 R65 2.27856 0.00079 -0.00043 0.00487 0.00445 2.28301 R66 2.73764 0.00228 0.00033 -0.00672 -0.00638 2.73126 R67 2.06490 -0.00040 -0.00011 0.00013 0.00002 2.06492 R68 2.06259 0.00038 0.00022 0.00189 0.00211 2.06470 R69 2.05998 0.00043 0.00027 0.00101 0.00128 2.06127 R70 2.87802 0.00240 -0.00081 0.01426 0.01336 2.89138 R71 2.07547 0.00106 -0.00092 0.00641 0.00549 2.08096 R72 2.69948 0.00116 -0.00068 -0.00057 -0.00126 2.69822 R73 2.89359 0.00047 -0.00212 0.00061 -0.00151 2.89208 R74 2.91872 0.00015 -0.00147 -0.00177 -0.00315 2.91558 R75 2.06308 0.00163 -0.00087 0.00777 0.00690 2.06998 R76 2.69313 -0.00282 0.00164 -0.00818 -0.00653 2.68660 R77 2.66363 0.00049 0.00008 0.00012 0.00020 2.66383 R78 2.89860 0.00059 -0.00111 0.00859 0.00750 2.90610 R79 2.06416 0.00135 -0.00101 0.00726 0.00625 2.07041 R80 2.66945 -0.00018 0.00043 -0.00280 -0.00237 2.66707 R81 2.89875 -0.00058 -0.00228 0.00417 0.00187 2.90062 R82 2.06715 0.00042 -0.00098 0.00572 0.00473 2.07188 R83 2.71173 -0.00559 0.00197 -0.02518 -0.02320 2.68852 R84 2.06811 0.00131 -0.00138 0.00766 0.00628 2.07439 R85 1.83766 -0.00216 0.00090 -0.00757 -0.00667 1.83099 R86 1.83989 -0.00112 0.00108 -0.00635 -0.00527 1.83461 R87 1.84663 -0.00117 0.00097 -0.00638 -0.00541 1.84122 R88 2.52203 0.00119 -0.00024 0.00811 0.00786 2.52990 R89 2.29210 0.00221 0.00015 0.00209 0.00224 2.29435 R90 2.72702 -0.00029 -0.00044 -0.00577 -0.00621 2.72081 R91 2.06471 -0.00002 0.00004 0.00043 0.00047 2.06519 R92 2.05824 0.00005 0.00006 0.00096 0.00102 2.05926 R93 2.06505 -0.00007 0.00003 0.00041 0.00044 2.06549 R94 2.06344 -0.00004 0.00000 0.00048 0.00048 2.06392 R95 2.05676 0.00015 0.00002 0.00131 0.00133 2.05809 R96 2.06542 -0.00008 0.00005 0.00042 0.00046 2.06588 A1 2.14710 0.00041 0.00077 -0.00015 0.00060 2.14770 A2 2.26495 -0.00098 -0.00112 0.00369 0.00258 2.26753 A3 1.87099 0.00059 0.00034 -0.00346 -0.00312 1.86787 A4 1.97755 0.00078 0.00013 -0.00580 -0.00577 1.97178 A5 1.93833 -0.00030 -0.00069 -0.00214 -0.00280 1.93553 A6 1.94251 -0.00509 -0.00101 -0.01831 -0.01937 1.92314 A7 1.90354 -0.00247 0.00026 -0.00861 -0.00845 1.89509 A8 1.93524 0.00020 0.00080 0.00187 0.00247 1.93771 A9 1.75398 0.00757 0.00056 0.03772 0.03833 1.79231 A10 1.90530 -0.00106 0.00071 0.00072 0.00140 1.90670 A11 1.89048 0.00099 -0.00019 0.00323 0.00306 1.89354 A12 1.92672 -0.00026 -0.00016 -0.00119 -0.00137 1.92535 A13 1.88999 -0.00018 0.00012 0.00031 0.00043 1.89042 A14 1.87977 0.00141 -0.00033 0.00362 0.00331 1.88308 A15 1.97050 -0.00094 -0.00010 -0.00652 -0.00663 1.96387 A16 1.89176 0.00184 0.00011 0.00823 0.00833 1.90009 A17 1.88488 -0.00001 -0.00031 0.00232 0.00199 1.88687 A18 1.83277 -0.00002 0.00021 0.00236 0.00262 1.83539 A19 1.89767 0.00048 -0.00012 0.00148 0.00133 1.89900 A20 2.00573 -0.00195 0.00001 -0.00975 -0.00978 1.99595 A21 1.94603 -0.00018 0.00009 -0.00352 -0.00345 1.94258 A22 2.08656 0.00045 -0.00038 0.00182 0.00140 2.08796 A23 2.11405 -0.00026 -0.00038 0.00172 0.00136 2.11541 A24 2.07813 -0.00011 0.00073 -0.00301 -0.00227 2.07586 A25 2.10404 0.00026 0.00030 0.00492 0.00517 2.10921 A26 2.18004 -0.01386 0.00282 -0.04841 -0.04559 2.13446 A27 1.90351 -0.00208 0.00097 -0.00442 -0.00344 1.90007 A28 1.89802 -0.00037 0.00098 0.00006 0.00104 1.89906 A29 2.11623 -0.00023 -0.00596 0.02428 0.01817 2.13439 A30 2.11245 -0.00476 -0.00124 -0.01736 -0.01877 2.09367 A31 2.04150 0.00558 0.00739 -0.00219 0.00505 2.04655 A32 2.20661 0.00146 -0.00306 0.03080 0.02774 2.23435 A33 1.94933 -0.00096 0.00113 0.00241 0.00353 1.95286 A34 1.82267 0.00084 0.00197 0.00359 0.00554 1.82821 A35 1.94557 0.00041 -0.00016 0.00598 0.00581 1.95137 A36 1.89609 -0.00001 -0.00048 -0.00157 -0.00206 1.89403 A37 1.92324 0.00017 -0.00141 -0.00522 -0.00664 1.91660 A38 1.92407 -0.00043 -0.00092 -0.00504 -0.00598 1.91809 A39 1.91108 -0.00170 0.00065 -0.00109 -0.00047 1.91061 A40 1.91635 0.00277 -0.00164 0.01550 0.01376 1.93012 A41 1.93280 0.00153 0.00051 -0.00314 -0.00249 1.93031 A42 1.90927 0.00096 0.00121 -0.00693 -0.00568 1.90359 A43 1.91159 0.00015 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0.72005 D127 -1.26962 0.00257 -0.00191 0.00168 0.00013 -1.26949 D128 2.87283 0.00081 -0.00306 0.01224 0.00981 2.88264 D129 -1.42520 -0.01035 -0.00914 -0.04308 -0.05297 -1.47817 D130 2.84313 0.00047 -0.00073 -0.02706 -0.02765 2.81548 D131 0.70240 -0.00129 -0.00188 -0.01649 -0.01798 0.68442 D132 0.60839 -0.00491 -0.00222 -0.02585 -0.02867 0.57972 D133 -1.48217 -0.00353 -0.00313 -0.01395 -0.01710 -1.49927 D134 2.77842 -0.00007 -0.00305 -0.00104 -0.00415 2.77427 D135 2.44303 0.00288 0.00039 0.02431 0.02459 2.46762 D136 -0.75546 0.00148 -0.00047 0.01441 0.01379 -0.74167 D137 -1.76552 -0.00089 0.00135 0.00688 0.00823 -1.75729 D138 1.31918 -0.00229 0.00049 -0.00302 -0.00258 1.31661 D139 0.30495 -0.00411 0.00355 -0.02443 -0.02070 0.28425 D140 -2.89353 -0.00552 0.00269 -0.03433 -0.03150 -2.92504 D141 1.25859 0.00045 -0.00164 -0.00273 -0.00420 1.25439 D142 -0.80076 -0.00453 -0.00026 -0.02913 -0.02946 -0.83022 D143 -2.92614 -0.00328 -0.00056 -0.02218 -0.02274 -2.94888 D144 -0.86968 0.00409 -0.00060 0.01462 0.01424 -0.85544 D145 -2.92904 -0.00089 0.00078 -0.01178 -0.01101 -2.94005 D146 1.22877 0.00036 0.00049 -0.00484 -0.00429 1.22448 D147 -2.92920 0.00391 -0.00193 0.00989 0.00793 -2.92127 D148 1.29463 -0.00107 -0.00056 -0.01651 -0.01733 1.27730 D149 -0.83075 0.00018 -0.00085 -0.00957 -0.01061 -0.84136 D150 0.44393 0.00264 0.00255 0.02324 0.02561 0.46954 D151 -1.66190 -0.00333 0.00310 0.00218 0.00505 -1.65685 D152 2.56000 -0.00029 0.00822 -0.01177 -0.00360 2.55639 D153 -2.20558 -0.01950 -0.00359 -0.12675 -0.13050 -2.33608 D154 -0.12892 -0.01049 -0.00184 -0.10039 -0.10228 -0.23120 D155 1.93804 -0.01867 -0.00531 -0.11617 -0.12126 1.81678 D156 0.19649 -0.00991 -0.00131 -0.05022 -0.05172 0.14477 D157 2.24568 -0.00774 -0.00008 -0.03675 -0.03705 2.20862 D158 -1.90228 -0.00789 0.00222 -0.03661 -0.03454 -1.93683 D159 2.22207 -0.00231 -0.00221 -0.01734 -0.01960 2.20248 D160 -2.01192 -0.00014 -0.00098 -0.00387 -0.00493 -2.01685 D161 0.12331 -0.00029 0.00132 -0.00373 -0.00242 0.12088 D162 -1.94052 -0.00333 -0.00132 -0.02815 -0.02948 -1.96999 D163 0.10867 -0.00116 -0.00009 -0.01469 -0.01481 0.09386 D164 2.24390 -0.00131 0.00221 -0.01454 -0.01230 2.23160 D165 1.00459 -0.00038 0.00153 0.00148 0.00309 1.00768 D166 -3.12637 -0.00070 0.00042 0.00469 0.00508 -3.12129 D167 -1.04765 -0.00140 0.00102 -0.00091 0.00006 -1.04759 D168 -1.14214 -0.02057 0.00204 -0.06135 -0.05952 -1.20166 D169 0.80235 0.00243 0.00413 0.02133 0.02519 0.82754 D170 2.93670 -0.00280 0.00202 0.00908 0.01083 2.94753 D171 3.10863 -0.01723 -0.00017 -0.06827 -0.06846 3.04017 D172 -1.23007 0.00577 0.00192 0.01441 0.01625 -1.21381 D173 0.90428 0.00055 -0.00019 0.00216 0.00189 0.90617 D174 1.03811 -0.01814 0.00009 -0.07487 -0.07483 0.96328 D175 2.98261 0.00486 0.00218 0.00781 0.00988 2.99248 D176 -1.16623 -0.00037 0.00007 -0.00444 -0.00448 -1.17072 D177 -1.12927 0.00115 -0.00189 -0.00128 -0.00330 -1.13257 D178 3.00832 0.00082 0.00117 0.00827 0.00962 3.01795 D179 0.96673 -0.00211 0.00143 -0.00330 -0.00192 0.96481 D180 2.49502 -0.00308 0.00347 -0.03211 -0.02834 2.46667 D181 -1.70493 -0.00458 0.00442 -0.04360 -0.04003 -1.74496 D182 0.37866 -0.00871 0.00019 -0.05486 -0.05411 0.32455 D183 3.06488 -0.00285 0.00054 -0.00433 -0.00372 3.06116 D184 -0.01810 -0.00167 0.00140 0.00492 0.00626 -0.01184 D185 -1.23050 0.00037 -0.00038 -0.00111 -0.00150 -1.23200 D186 0.87575 0.00090 -0.00109 0.00109 0.00001 0.87575 D187 2.97987 0.00105 -0.00039 0.00085 0.00046 2.98033 D188 3.14081 -0.00558 -0.00272 -0.01718 -0.02014 3.12067 D189 1.05919 0.00526 0.00041 0.01650 0.01687 1.07606 D190 -1.01825 -0.00131 0.00025 -0.00793 -0.00754 -1.02579 D191 1.04590 -0.00604 -0.00269 -0.01944 -0.02234 1.02356 D192 -1.03572 0.00481 0.00044 0.01424 0.01467 -1.02104 D193 -3.11316 -0.00176 0.00028 -0.01019 -0.00974 -3.12290 D194 -1.06130 -0.00519 -0.00257 -0.01817 -0.02097 -1.08227 D195 3.14027 0.00566 0.00056 0.01550 0.01604 -3.12688 D196 1.06282 -0.00091 0.00040 -0.00892 -0.00837 1.05445 D197 1.02392 -0.00206 -0.00149 -0.00518 -0.00682 1.01709 D198 -1.05799 -0.00144 -0.00128 -0.00813 -0.00948 -1.06747 D199 -3.09519 0.00042 -0.00171 0.00013 -0.00172 -3.09691 D200 -3.04736 -0.00033 0.00004 0.00345 0.00344 -3.04392 D201 0.07207 -0.00058 0.00010 0.00162 0.00167 0.07373 D202 -0.95893 -0.00006 0.00017 0.00147 0.00162 -0.95731 D203 2.16050 -0.00031 0.00024 -0.00036 -0.00015 2.16035 D204 1.10060 -0.00082 0.00075 -0.00808 -0.00724 1.09336 D205 -2.06316 -0.00107 0.00082 -0.00990 -0.00901 -2.07217 D206 2.90769 0.00127 -0.00108 0.00120 0.00013 2.90782 D207 0.84298 0.00075 -0.00120 -0.00525 -0.00645 0.83654 D208 -1.17184 0.00048 -0.00107 -0.00080 -0.00187 -1.17371 D209 0.89259 0.00142 -0.00034 0.00740 0.00710 0.89969 D210 -1.17211 0.00090 -0.00046 0.00095 0.00053 -1.17159 D211 3.09625 0.00062 -0.00033 0.00539 0.00510 3.10135 D212 -1.25668 0.00109 -0.00150 0.00512 0.00363 -1.25304 D213 2.96180 0.00058 -0.00162 -0.00133 -0.00294 2.95886 D214 0.94698 0.00030 -0.00148 0.00311 0.00164 0.94862 D215 -0.95805 -0.00107 0.00075 0.00216 0.00290 -0.95516 D216 -3.04023 -0.00082 0.00118 0.00599 0.00716 -3.03307 D217 1.13168 -0.00102 -0.00051 0.00438 0.00386 1.13554 D218 -2.84416 -0.00068 0.00080 -0.00069 0.00010 -2.84406 D219 -0.74631 -0.00080 -0.00006 0.00248 0.00241 -0.74390 D220 1.27790 -0.00033 0.00128 0.00169 0.00298 1.28088 D221 -0.92008 -0.00135 -0.00054 -0.00782 -0.00826 -0.92834 D222 1.16354 -0.00018 -0.00129 -0.00208 -0.00338 1.16016 D223 -3.07277 0.00184 -0.00045 0.00943 0.00889 -3.06388 D224 1.13968 -0.00157 -0.00034 -0.00784 -0.00806 1.13162 D225 -3.05988 -0.00040 -0.00109 -0.00210 -0.00318 -3.06306 D226 -1.01300 0.00162 -0.00026 0.00941 0.00909 -1.00391 D227 -3.09239 -0.00112 -0.00059 -0.01201 -0.01249 -3.10487 D228 -1.00876 0.00005 -0.00134 -0.00627 -0.00761 -1.01637 D229 1.03811 0.00207 -0.00050 0.00524 0.00466 1.04277 D230 -1.01828 0.00176 -0.00150 -0.00603 -0.00753 -1.02581 D231 1.14658 0.00055 -0.00135 -0.00129 -0.00266 1.14392 D232 -3.05794 0.00159 -0.00152 -0.00032 -0.00183 -3.05977 D233 -1.07895 -0.00842 -0.00272 -0.03272 -0.03563 -1.11459 D234 1.00211 -0.00152 0.00066 -0.01265 -0.01195 0.99016 D235 3.09619 0.00073 0.00117 0.00102 0.00226 3.09845 D236 3.12307 -0.00891 -0.00230 -0.04127 -0.04375 3.07931 D237 -1.07906 -0.00201 0.00108 -0.02120 -0.02007 -1.09913 D238 1.01502 0.00025 0.00159 -0.00753 -0.00586 1.00916 D239 1.11140 -0.01588 -0.00324 -0.07213 -0.07560 1.03580 D240 -3.09073 -0.00898 0.00014 -0.05207 -0.05191 3.14055 D241 -0.99665 -0.00673 0.00066 -0.03839 -0.03770 -1.03435 D242 0.88062 -0.00016 -0.00209 -0.01654 -0.01846 0.86217 D243 -1.26989 0.00234 -0.00182 0.00308 0.00127 -1.26862 D244 2.96176 -0.00139 -0.00180 -0.01362 -0.01562 2.94614 D245 -3.12597 -0.00011 0.00003 -0.00054 -0.00051 -3.12648 D246 0.03774 0.00009 0.00001 0.00102 0.00103 0.03877 D247 1.03893 0.00023 -0.00012 0.00193 0.00182 1.04074 D248 3.12576 0.00005 -0.00002 0.00019 0.00017 3.12593 D249 -1.06867 -0.00016 0.00007 -0.00191 -0.00185 -1.07052 Item Value Threshold Converged? Maximum Force 0.034423 0.000450 NO RMS Force 0.005022 0.000300 NO Maximum Displacement 2.813904 0.001800 NO RMS Displacement 0.647703 0.001200 NO Predicted change in Energy=-3.833085D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:47:54 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.343535 -1.037744 2.681069 2 6 0 -4.160875 -1.022518 0.373982 3 6 0 -5.180067 -0.015584 0.917872 4 6 0 -5.717633 -0.517275 2.263530 5 6 0 -4.554219 -0.764506 3.192188 6 1 0 -6.019770 0.046097 0.212023 7 1 0 -6.352871 0.270950 2.693171 8 1 0 -4.695852 -0.630631 4.254229 9 1 0 -4.615214 -1.970063 0.075374 10 8 0 -3.133646 -1.292691 1.349587 11 8 0 -3.432393 -0.450759 -0.693763 12 8 0 -4.559400 1.245472 1.137887 13 1 0 -4.380994 1.661061 0.280103 14 8 0 -6.478421 -1.682710 1.950251 15 1 0 -6.817815 -2.064744 2.773326 16 6 0 -1.995685 -1.113515 3.364378 17 8 0 -1.665389 -0.309888 4.412202 18 8 0 -1.115319 -1.799695 2.891984 19 6 0 -2.522970 0.567024 5.158935 20 1 0 -3.280322 0.016008 5.718443 21 1 0 -1.860952 1.064410 5.869204 22 1 0 -3.004526 1.309939 4.515325 23 6 0 -2.918192 0.306463 -2.851966 24 6 0 -1.066079 -0.970143 -1.907159 25 6 0 -1.616945 -2.245937 -2.545092 26 6 0 -3.182735 -2.138723 -2.546135 27 6 0 -3.711982 -0.763167 -2.067825 28 1 0 -3.063657 0.153581 -3.928583 29 1 0 -1.329363 -3.077948 -1.883832 30 1 0 -3.491832 -2.239249 -3.598146 31 1 0 -4.789408 -0.691879 -2.260284 32 1 0 -1.444781 -1.028486 -0.890528 33 8 0 -1.529246 0.218036 -2.553204 34 8 0 0.321316 -0.849524 -1.789619 35 8 0 -1.180499 -2.468698 -3.868876 36 1 0 -0.225725 -2.673041 -3.822352 37 8 0 -3.820806 -3.105419 -1.727889 38 1 0 -3.627445 -3.987231 -2.080417 39 6 0 -3.378761 1.711407 -2.462117 40 8 0 -4.386905 2.104846 -3.242185 41 8 0 -2.928405 2.365816 -1.535418 42 6 0 1.933135 0.648178 -2.848103 43 6 0 2.790255 -0.369655 -0.798690 44 6 0 3.212646 -1.520040 -1.734843 45 6 0 2.211317 -1.772669 -2.902604 46 6 0 1.143601 -0.676634 -2.956779 47 1 0 2.800264 0.604286 -3.527596 48 1 0 3.259930 -2.422011 -1.107551 49 1 0 2.797656 -1.740287 -3.831749 50 1 0 0.548126 -0.716127 -3.871620 51 1 0 1.935715 -0.678400 -0.191714 52 8 0 2.423862 0.835647 -1.519350 53 8 0 3.875043 -0.034734 0.027620 54 8 0 4.459916 -1.223145 -2.333449 55 1 0 5.090414 -1.083597 -1.608179 56 8 0 1.497812 -3.004659 -2.797022 57 1 0 2.125153 -3.739866 -2.871980 58 6 0 1.111484 1.841810 -3.334904 59 8 0 1.295730 2.956187 -2.587003 60 8 0 0.428714 1.803302 -4.330840 61 6 0 0.620170 4.138910 -3.070460 62 1 0 1.096556 4.493664 -3.987639 63 1 0 -0.432474 3.925908 -3.271283 64 1 0 0.730287 4.884151 -2.281612 65 6 0 4.715286 -0.433695 2.299331 66 6 0 5.960087 1.608923 2.185118 67 6 0 4.845905 2.308979 1.379558 68 6 0 3.489540 1.643104 1.665651 69 6 0 3.594694 0.130980 1.423845 70 1 0 4.450512 -0.256561 3.353444 71 1 0 5.079365 2.195477 0.315141 72 1 0 3.211809 1.822490 2.711006 73 1 0 2.639491 -0.350527 1.670265 74 1 0 6.944230 1.913444 1.812825 75 8 0 5.962936 0.197939 2.011011 76 8 0 5.761551 1.981909 3.529939 77 1 0 6.572024 1.796947 4.027657 78 8 0 4.848645 3.699023 1.623876 79 1 0 4.717861 3.818380 2.578430 80 8 0 2.454389 2.197251 0.862237 81 1 0 2.818270 2.183290 -0.041487 82 6 0 4.922708 -1.939609 2.122144 83 8 0 5.828463 -2.390961 2.998601 84 8 0 4.335606 -2.639550 1.322475 85 6 0 6.133454 -3.796229 2.926484 86 1 0 6.523117 -4.051703 1.937942 87 1 0 6.889192 -3.970831 3.691889 88 1 0 5.238725 -4.391298 3.126540 89 6 0 -4.938867 3.415451 -2.995013 90 1 0 -4.161790 4.175466 -3.101699 91 1 0 -5.714412 3.550459 -3.747625 92 1 0 -5.367209 3.469105 -1.990636 93 19 0 -0.589644 1.272912 0.463670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0666542 0.0368880 0.0321822 Leave Link 202 at Thu Oct 23 11:47:54 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9130.3272454146 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= 93 NActive= 93 NUniq= 93 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 Oct 23 11:47:54 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= 883 RedAO= T EigKep= 9.61D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 828 829 830 830 830 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:47:57 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:47:57 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.000156 -0.040701 0.038876 Rot= 0.999979 -0.003629 -0.002761 -0.004567 Ang= -0.74 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.82023995557 Leave Link 401 at Thu Oct 23 11:48:16 2014, MaxMem= 1048576000 cpu: 150.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 720000000 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= -3495.07897375194 DIIS: error= 9.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.07897375194 IErMin= 1 ErrMin= 9.93D-03 ErrMax= 9.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-01 BMatP= 5.09D-01 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 GapD= 0.916 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.36D-03 MaxDP=6.44D-02 OVMax= 1.08D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.36D-03 CP: 9.90D-01 E= -3496.02086724305 Delta-E= -0.941893491114 Rises=F Damp=F DIIS: error= 4.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02086724305 IErMin= 2 ErrMin= 4.14D-03 ErrMax= 4.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-02 BMatP= 5.09D-01 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.14D-02 Coeff-Com: 0.204D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.196D-01 0.980D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.47D-04 MaxDP=4.06D-02 DE=-9.42D-01 OVMax= 6.07D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.46D-04 CP: 9.89D-01 1.01D+00 E= -3495.99305447351 Delta-E= 0.027812769546 Rises=F Damp=F DIIS: error= 6.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.02086724305 IErMin= 2 ErrMin= 4.14D-03 ErrMax= 6.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-02 BMatP= 3.10D-02 IDIUse=3 WtCom= 1.13D-01 WtEn= 8.87D-01 Coeff-Com: -0.473D-01 0.645D+00 0.402D+00 Coeff-En: 0.000D+00 0.655D+00 0.345D+00 Coeff: -0.535D-02 0.654D+00 0.352D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=2.76D-02 DE= 2.78D-02 OVMax= 4.87D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.76D-05 CP: 9.89D-01 1.06D+00 4.93D-01 E= -3496.04913966199 Delta-E= -0.056085188486 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04913966199 IErMin= 4 ErrMin= 1.07D-03 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 3.10D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: -0.275D-01 0.311D+00 0.181D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.272D-01 0.307D+00 0.179D+00 0.541D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.15D-05 MaxDP=8.08D-03 DE=-5.61D-02 OVMax= 7.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.14D-05 CP: 9.89D-01 1.07D+00 4.77D-01 6.90D-01 E= -3496.04992714906 Delta-E= -0.000787487066 Rises=F Damp=F DIIS: error= 7.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04992714906 IErMin= 5 ErrMin= 7.63D-04 ErrMax= 7.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.63D-03 Coeff-Com: -0.731D-02 0.659D-01 0.319D-01 0.355D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.240D+00 0.760D+00 Coeff: -0.725D-02 0.654D-01 0.317D-01 0.354D+00 0.556D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=3.20D-03 DE=-7.87D-04 OVMax= 3.37D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 9.89D-01 1.07D+00 4.75D-01 7.93D-01 6.80D-01 E= -3496.05022767805 Delta-E= -0.000300528989 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05022767805 IErMin= 6 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.136D-02 0.732D-02 0.143D-02 0.121D+00 0.261D+00 0.611D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.136D-02 0.731D-02 0.143D-02 0.120D+00 0.260D+00 0.612D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=4.74D-04 DE=-3.01D-04 OVMax= 9.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.36D-06 CP: 9.89D-01 1.07D+00 4.76D-01 8.05D-01 7.23D-01 CP: 7.13D-01 E= -3496.05024035647 Delta-E= -0.000012678422 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05024035647 IErMin= 7 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-06 BMatP= 1.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.434D-02-0.325D-02 0.249D-01 0.800D-01 0.350D+00 Coeff-Com: 0.552D+00 Coeff: 0.123D-03-0.434D-02-0.325D-02 0.249D-01 0.800D-01 0.350D+00 Coeff: 0.552D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=3.41D-04 DE=-1.27D-05 OVMax= 7.53D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 9.89D-01 1.07D+00 4.77D-01 8.07D-01 7.33D-01 CP: 7.79D-01 6.77D-01 E= -3496.05024273134 Delta-E= -0.000002374874 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05024273134 IErMin= 8 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 3.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.370D-02-0.229D-02 0.181D-02 0.199D-01 0.151D+00 Coeff-Com: 0.343D+00 0.490D+00 Coeff: 0.241D-03-0.370D-02-0.229D-02 0.181D-02 0.199D-01 0.151D+00 Coeff: 0.343D+00 0.490D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=9.29D-07 MaxDP=1.35D-04 DE=-2.37D-06 OVMax= 3.20D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.20D-07 CP: 9.89D-01 1.07D+00 4.77D-01 8.08D-01 7.34D-01 CP: 7.91D-01 7.28D-01 6.22D-01 E= -3496.05024314614 Delta-E= -0.000000414799 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05024314614 IErMin= 9 ErrMin= 3.78D-06 ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-08 BMatP= 4.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.138D-02-0.780D-03-0.265D-02-0.124D-02 0.304D-01 Coeff-Com: 0.106D+00 0.275D+00 0.594D+00 Coeff: 0.112D-03-0.138D-02-0.780D-03-0.265D-02-0.124D-02 0.304D-01 Coeff: 0.106D+00 0.275D+00 0.594D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=3.30D-05 DE=-4.15D-07 OVMax= 7.33D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 9.89D-01 1.07D+00 4.77D-01 8.09D-01 7.35D-01 CP: 7.96D-01 7.38D-01 7.01D-01 7.81D-01 E= -3496.05024318771 Delta-E= -0.000000041569 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05024318771 IErMin=10 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 4.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-04-0.197D-03-0.854D-04-0.171D-02-0.362D-02-0.631D-02 Coeff-Com: 0.612D-02 0.771D-01 0.332D+00 0.597D+00 Coeff: 0.248D-04-0.197D-03-0.854D-04-0.171D-02-0.362D-02-0.631D-02 Coeff: 0.612D-02 0.771D-01 0.332D+00 0.597D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.08D-05 DE=-4.16D-08 OVMax= 1.63D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.95D-08 CP: 9.89D-01 1.07D+00 4.77D-01 8.09D-01 7.35D-01 CP: 7.97D-01 7.46D-01 7.21D-01 8.58D-01 7.78D-01 E= -3496.05024319350 Delta-E= -0.000000005783 Rises=F Damp=F DIIS: error= 9.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05024319350 IErMin=11 ErrMin= 9.46D-07 ErrMax= 9.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 7.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-06 0.585D-04 0.462D-04-0.635D-03-0.182D-02-0.698D-02 Coeff-Com: -0.883D-02 0.111D-01 0.115D+00 0.323D+00 0.569D+00 Coeff: 0.486D-06 0.585D-04 0.462D-04-0.635D-03-0.182D-02-0.698D-02 Coeff: -0.883D-02 0.111D-01 0.115D+00 0.323D+00 0.569D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=6.59D-06 DE=-5.78D-09 OVMax= 8.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 9.89D-01 1.07D+00 4.77D-01 8.09D-01 7.35D-01 CP: 7.97D-01 7.47D-01 7.26D-01 8.77D-01 8.23D-01 CP: 6.94D-01 E= -3496.05024319343 Delta-E= 0.000000000067 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.05024319350 IErMin=12 ErrMin= 5.67D-07 ErrMax= 5.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 8.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-05 0.646D-04 0.409D-04-0.169D-03-0.650D-03-0.358D-02 Coeff-Com: -0.658D-02-0.386D-02 0.270D-01 0.124D+00 0.378D+00 0.486D+00 Coeff: -0.291D-05 0.646D-04 0.409D-04-0.169D-03-0.650D-03-0.358D-02 Coeff: -0.658D-02-0.386D-02 0.270D-01 0.124D+00 0.378D+00 0.486D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=3.17D-06 DE= 6.73D-11 OVMax= 3.55D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 9.89D-01 1.07D+00 4.77D-01 8.09D-01 7.35D-01 CP: 7.97D-01 7.47D-01 7.27D-01 8.81D-01 8.33D-01 CP: 7.73D-01 5.95D-01 E= -3496.05024319420 Delta-E= -0.000000000777 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3496.05024319420 IErMin=13 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-05 0.307D-04 0.181D-04-0.152D-04-0.140D-03-0.120D-02 Coeff-Com: -0.279D-02-0.396D-02-0.197D-03 0.283D-01 0.147D+00 0.293D+00 Coeff-Com: 0.540D+00 Coeff: -0.175D-05 0.307D-04 0.181D-04-0.152D-04-0.140D-03-0.120D-02 Coeff: -0.279D-02-0.396D-02-0.197D-03 0.283D-01 0.147D+00 0.293D+00 Coeff: 0.540D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.31D-09 MaxDP=9.32D-07 DE=-7.77D-10 OVMax= 8.86D-07 SCF Done: E(RB3LYP) = -3496.05024319 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0076 KE= 3.469813384175D+03 PE=-2.643276888780D+04 EE= 1.033657801502D+04 Leave Link 502 at Thu Oct 23 11:54:25 2014, MaxMem= 1048576000 cpu: 2944.2 (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 Oct 23 11:54:26 2014, MaxMem= 1048576000 cpu: 5.1 (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 Oct 23 11:54:26 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 Oct 23 11:55:50 2014, MaxMem= 1048576000 cpu: 665.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.87891761D+00 6.37985875D-01 1.35803400D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001860753 -0.000872919 -0.001178115 2 6 0.000250828 -0.004234845 0.004666159 3 6 0.002084032 -0.000466726 -0.000528083 4 6 -0.000065077 -0.000144588 -0.000397807 5 6 0.002401472 0.002470847 -0.000510750 6 1 0.000353310 0.001417900 0.000254851 7 1 -0.000068575 -0.000462421 -0.000522707 8 1 0.000655162 0.000616259 0.001404590 9 1 -0.000281631 0.001666462 0.002191869 10 8 0.001374986 0.005696718 -0.004846412 11 8 -0.003421250 0.002820847 -0.000692525 12 8 -0.002726341 0.001315458 0.002414765 13 1 0.001699103 -0.001763642 -0.001904623 14 8 -0.000641969 0.000319505 -0.001403965 15 1 0.000148235 -0.000648237 0.001073599 16 6 0.003741353 0.002653870 0.001162793 17 8 -0.002448804 -0.005449279 -0.000897504 18 8 -0.000811286 0.002138257 0.000185379 19 6 -0.001481919 0.000664091 -0.002737648 20 1 -0.000292988 -0.001754099 0.000759314 21 1 0.000260746 0.000262405 -0.000721162 22 1 -0.000469117 -0.000788249 -0.000771335 23 6 0.002961771 -0.001428451 0.001274758 24 6 0.000976056 -0.004416743 -0.004358972 25 6 -0.003210172 0.000255978 -0.000795197 26 6 -0.001973561 -0.000728747 0.002083068 27 6 0.006101107 -0.001715399 -0.001529535 28 1 -0.001819612 0.001009652 0.001274597 29 1 -0.000472743 0.000831889 -0.000452961 30 1 0.000009481 -0.000170621 0.000611084 31 1 0.001186152 -0.000416856 -0.002219508 32 1 0.004946190 0.004366626 0.006548656 33 8 0.000696818 0.001707886 0.005183560 34 8 -0.006068543 0.006536555 0.001204759 35 8 -0.000128831 0.001847875 -0.002091504 36 1 -0.002024614 -0.005825077 0.001888830 37 8 0.001464261 -0.000095154 -0.000979345 38 1 0.000242179 -0.001434139 -0.000246742 39 6 -0.001997933 0.001889707 0.001398401 40 8 0.001932154 -0.001687930 -0.000107005 41 8 0.001159490 -0.001143761 -0.000483647 42 6 -0.002772387 0.002313493 0.001412568 43 6 0.003098280 0.003245523 -0.002580946 44 6 -0.002305198 -0.001258176 -0.001125656 45 6 -0.004194832 -0.001814949 0.000736028 46 6 0.011306979 -0.000354609 -0.001014677 47 1 -0.002757494 -0.002464205 -0.001438207 48 1 0.001295467 0.000510325 0.000026331 49 1 -0.000293418 -0.000180900 0.000901140 50 1 0.001648203 0.002804043 0.001478201 51 1 0.001251488 -0.001018970 0.000282388 52 8 -0.002800503 -0.005278073 0.001618623 53 8 -0.001696336 -0.009563303 -0.002857680 54 8 0.000575419 -0.002109396 -0.001240788 55 1 0.000769653 0.001841363 0.001006843 56 8 0.001065720 0.000685118 -0.001059762 57 1 0.000748597 -0.001064533 -0.000714319 58 6 0.001606334 0.010458113 0.005088708 59 8 -0.002838883 -0.006717144 0.000169785 60 8 0.001011870 -0.002618484 -0.001610139 61 6 0.000751884 0.000786492 -0.000445538 62 1 -0.000018779 -0.000636960 -0.000421278 63 1 0.000340183 -0.000177130 0.000956294 64 1 0.000013963 -0.000931955 0.000065077 65 6 0.001078809 -0.001306236 -0.002746365 66 6 0.000658807 -0.001381392 -0.001167098 67 6 0.002863146 0.001878289 0.001503186 68 6 -0.001880902 0.001663281 0.005124832 69 6 0.000112702 0.007430598 0.000493140 70 1 -0.000856161 -0.000016418 -0.001003318 71 1 -0.000640198 -0.001236274 0.000971519 72 1 -0.000532921 0.000743742 -0.000125146 73 1 0.001407236 -0.001713014 0.001045052 74 1 -0.000495232 0.001648285 0.001859115 75 8 -0.000805336 0.000711879 -0.001816955 76 8 -0.001250129 0.000243369 -0.000522206 77 1 0.000742180 -0.001096529 0.001000864 78 8 -0.001860686 -0.000787027 -0.001826576 79 1 0.002200817 -0.000174828 0.001562957 80 8 -0.000724324 0.000436591 0.002997407 81 1 -0.008779888 0.001259468 -0.005125095 82 6 0.001735338 -0.003179081 0.000448595 83 8 -0.000717304 0.002669463 -0.000919608 84 8 -0.000977088 0.001752590 0.000435062 85 6 0.000347698 -0.002036263 -0.000140684 86 1 -0.000147221 0.000271964 0.000007170 87 1 -0.000157670 0.000425859 -0.000025266 88 1 -0.000066778 0.000250893 -0.000114586 89 6 -0.001002413 0.001603608 0.000702252 90 1 0.000077841 -0.000212555 0.000099444 91 1 0.000233099 -0.000367296 -0.000039740 92 1 0.000230463 -0.000282688 -0.000057850 93 19 0.001020737 -0.000496869 -0.007057082 ------------------------------------------------------------------- Cartesian Forces: Max 0.011306979 RMS 0.002407989 Leave Link 716 at Thu Oct 23 11:55:50 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 0.032648054 RMS 0.004304325 Search for a local minimum. Step number 7 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43043D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 1.82D-03 DEPred=-3.83D-02 R=-4.75D-02 Trust test=-4.75D-02 RLast= 5.28D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55589. Iteration 1 RMS(Cart)= 0.21556399 RMS(Int)= 0.00651589 Iteration 2 RMS(Cart)= 0.14805172 RMS(Int)= 0.00182115 Iteration 3 RMS(Cart)= 0.00510538 RMS(Int)= 0.00005296 Iteration 4 RMS(Cart)= 0.00000575 RMS(Int)= 0.00005293 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005293 ITry= 1 IFail=0 DXMaxC= 1.60D+00 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 2.53650 -0.00122 0.00054 0.00000 0.00054 2.53704 R2 2.59237 -0.00279 -0.00341 0.00000 -0.00342 2.58895 R3 2.85927 -0.00259 0.00091 0.00000 0.00091 2.86018 R4 2.89596 -0.00157 -0.00542 0.00000 -0.00541 2.89055 R5 2.06442 -0.00193 -0.00434 0.00000 -0.00434 2.06008 R6 2.72540 -0.00592 -0.00892 0.00000 -0.00893 2.71647 R7 2.67092 -0.00373 -0.01051 0.00000 -0.01051 2.66041 R8 2.89780 -0.00109 -0.00727 0.00000 -0.00727 2.89053 R9 2.07623 -0.00035 -0.00259 0.00000 -0.00259 2.07364 R10 2.68839 -0.00077 0.00039 0.00000 0.00039 2.68879 R11 2.85158 0.00017 0.00202 0.00000 0.00202 2.85360 R12 2.07820 -0.00050 -0.00322 0.00000 -0.00322 2.07498 R13 2.69588 0.00061 0.00276 0.00000 0.00276 2.69864 R14 2.04048 0.00137 -0.00098 0.00000 -0.00098 2.03950 R15 2.71478 -0.00202 -0.00185 0.00000 -0.00185 2.71293 R16 1.83249 0.00124 0.00296 0.00000 0.00296 1.83544 R17 1.83078 0.00112 0.00315 0.00000 0.00315 1.83393 R18 2.57228 -0.00862 -0.01072 0.00000 -0.01072 2.56157 R19 2.29043 -0.00187 -0.00491 0.00000 -0.00491 2.28551 R20 2.71360 -0.00161 -0.00054 0.00000 -0.00054 2.71306 R21 2.06166 0.00148 0.00060 0.00000 0.00060 2.06226 R22 2.06157 -0.00019 -0.00070 0.00000 -0.00070 2.06087 R23 2.06841 0.00012 -0.00052 0.00000 -0.00052 2.06789 R24 2.92089 -0.00603 -0.00573 0.00000 -0.00571 2.91518 R25 2.07323 -0.00115 -0.00404 0.00000 -0.00404 2.06919 R26 2.68996 -0.00412 -0.00044 0.00000 -0.00045 2.68951 R27 2.88947 0.00002 0.00056 0.00000 0.00056 2.89004 R28 2.88953 0.00492 -0.00548 0.00000 -0.00547 2.88406 R29 2.05308 -0.00276 -0.00623 0.00000 -0.00623 2.04685 R30 2.70149 -0.00059 0.00187 0.00000 0.00186 2.70335 R31 2.64104 -0.00862 -0.00832 0.00000 -0.00832 2.63272 R32 2.96584 -0.00253 -0.00629 0.00000 -0.00629 2.95955 R33 2.08060 -0.00103 -0.00381 0.00000 -0.00381 2.07679 R34 2.66747 0.00015 0.00220 0.00000 0.00220 2.66967 R35 2.92818 -0.00005 -0.00302 0.00000 -0.00303 2.92515 R36 2.08074 -0.00057 -0.00363 0.00000 -0.00363 2.07710 R37 2.67992 -0.00044 0.00137 0.00000 0.00137 2.68129 R38 2.07265 -0.00080 -0.00298 0.00000 -0.00298 2.06967 R39 5.29850 -0.00351 0.00160 0.00000 0.00160 5.30010 R40 2.71773 -0.00324 -0.00606 0.00000 -0.00606 2.71167 R41 1.84722 -0.00067 0.00064 0.00000 0.00064 1.84786 R42 1.83143 0.00144 0.00338 0.00000 0.00338 1.83481 R43 2.52096 -0.00174 -0.00522 0.00000 -0.00522 2.51574 R44 2.30658 -0.00055 -0.00060 0.00000 -0.00060 2.30598 R45 2.72765 0.00097 0.00386 0.00000 0.00386 2.73152 R46 2.92163 -0.00918 -0.01382 0.00000 -0.01377 2.90786 R47 2.08346 -0.00118 -0.00230 0.00000 -0.00230 2.08116 R48 2.70009 -0.00594 -0.00222 0.00000 -0.00225 2.69784 R49 2.88877 -0.00154 0.00023 0.00000 0.00023 2.88901 R50 2.91422 0.00074 -0.00692 0.00000 -0.00692 2.90729 R51 2.06489 -0.00053 -0.00600 0.00000 -0.00600 2.05889 R52 2.74261 -0.00505 0.00148 0.00000 0.00142 2.74403 R53 2.65352 -0.00888 -0.00906 0.00000 -0.00906 2.64446 R54 2.94588 -0.00077 -0.00363 0.00000 -0.00361 2.94227 R55 2.07808 -0.00035 -0.00359 0.00000 -0.00359 2.07449 R56 2.67392 0.00123 0.00151 0.00000 0.00151 2.67543 R57 2.89335 0.00039 -0.00434 0.00000 -0.00431 2.88903 R58 2.07711 -0.00092 -0.00352 0.00000 -0.00352 2.07359 R59 2.69777 -0.00072 0.00135 0.00000 0.00135 2.69912 R60 2.06412 -0.00224 -0.00247 0.00000 -0.00247 2.06165 R61 2.70930 0.00457 0.00632 0.00000 0.00632 2.71562 R62 1.83510 0.00152 0.00307 0.00000 0.00307 1.83817 R63 1.83187 0.00135 0.00310 0.00000 0.00310 1.83497 R64 2.55996 -0.00636 -0.00202 0.00000 -0.00202 2.55794 R65 2.28301 0.00084 -0.00247 0.00000 -0.00247 2.28054 R66 2.73126 -0.00134 0.00355 0.00000 0.00355 2.73480 R67 2.06492 0.00014 -0.00001 0.00000 -0.00001 2.06491 R68 2.06470 -0.00047 -0.00117 0.00000 -0.00117 2.06353 R69 2.06127 -0.00059 -0.00071 0.00000 -0.00071 2.06055 R70 2.89138 -0.00309 -0.00742 0.00000 -0.00740 2.88398 R71 2.08096 -0.00076 -0.00305 0.00000 -0.00305 2.07791 R72 2.69822 -0.00105 0.00070 0.00000 0.00070 2.69893 R73 2.89208 -0.00011 0.00084 0.00000 0.00084 2.89292 R74 2.91558 0.00027 0.00175 0.00000 0.00173 2.91731 R75 2.06998 -0.00062 -0.00384 0.00000 -0.00384 2.06614 R76 2.68660 0.00089 0.00363 0.00000 0.00362 2.69022 R77 2.66383 0.00031 -0.00011 0.00000 -0.00011 2.66372 R78 2.90610 0.00193 -0.00417 0.00000 -0.00417 2.90193 R79 2.07041 -0.00095 -0.00348 0.00000 -0.00348 2.06693 R80 2.66707 -0.00099 0.00132 0.00000 0.00132 2.66839 R81 2.90062 0.00377 -0.00104 0.00000 -0.00104 2.89958 R82 2.07188 0.00014 -0.00263 0.00000 -0.00263 2.06925 R83 2.68852 0.00878 0.01290 0.00000 0.01290 2.70142 R84 2.07439 -0.00024 -0.00349 0.00000 -0.00349 2.07090 R85 1.83099 0.00134 0.00371 0.00000 0.00371 1.83469 R86 1.83461 0.00122 0.00293 0.00000 0.00293 1.83755 R87 1.84122 0.00145 0.00301 0.00000 0.00301 1.84423 R88 2.52990 -0.00182 -0.00437 0.00000 -0.00437 2.52552 R89 2.29435 -0.00082 -0.00125 0.00000 -0.00125 2.29310 R90 2.72081 0.00107 0.00345 0.00000 0.00345 2.72426 R91 2.06519 -0.00012 -0.00026 0.00000 -0.00026 2.06492 R92 2.05926 -0.00020 -0.00057 0.00000 -0.00057 2.05869 R93 2.06549 -0.00010 -0.00024 0.00000 -0.00024 2.06524 R94 2.06392 -0.00010 -0.00027 0.00000 -0.00027 2.06365 R95 2.05809 -0.00018 -0.00074 0.00000 -0.00074 2.05735 R96 2.06588 -0.00016 -0.00026 0.00000 -0.00026 2.06563 A1 2.14770 0.00197 -0.00033 0.00000 -0.00032 2.14737 A2 2.26753 -0.00436 -0.00144 0.00000 -0.00144 2.26609 A3 1.86787 0.00239 0.00173 0.00000 0.00173 1.86960 A4 1.97178 -0.00152 0.00320 0.00000 0.00323 1.97501 A5 1.93553 0.00252 0.00156 0.00000 0.00155 1.93708 A6 1.92314 0.00132 0.01077 0.00000 0.01078 1.93392 A7 1.89509 0.00132 0.00469 0.00000 0.00472 1.89981 A8 1.93771 0.00186 -0.00138 0.00000 -0.00133 1.93638 A9 1.79231 -0.00580 -0.02131 0.00000 -0.02132 1.77099 A10 1.90670 -0.00107 -0.00078 0.00000 -0.00077 1.90593 A11 1.89354 0.00044 -0.00170 0.00000 -0.00171 1.89183 A12 1.92535 0.00010 0.00076 0.00000 0.00077 1.92611 A13 1.89042 0.00048 -0.00024 0.00000 -0.00024 1.89019 A14 1.88308 0.00078 -0.00184 0.00000 -0.00184 1.88124 A15 1.96387 -0.00075 0.00368 0.00000 0.00368 1.96755 A16 1.90009 -0.00194 -0.00463 0.00000 -0.00463 1.89546 A17 1.88687 0.00024 -0.00111 0.00000 -0.00110 1.88577 A18 1.83539 0.00087 -0.00145 0.00000 -0.00147 1.83392 A19 1.89900 0.00067 -0.00074 0.00000 -0.00073 1.89827 A20 1.99595 0.00055 0.00544 0.00000 0.00545 2.00139 A21 1.94258 -0.00046 0.00192 0.00000 0.00192 1.94450 A22 2.08796 -0.00038 -0.00078 0.00000 -0.00077 2.08719 A23 2.11541 -0.00052 -0.00075 0.00000 -0.00076 2.11465 A24 2.07586 0.00089 0.00126 0.00000 0.00126 2.07712 A25 2.10921 -0.00257 -0.00288 0.00000 -0.00286 2.10635 A26 2.13446 0.01362 0.02534 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-0.83541 D150 0.46954 -0.00269 -0.01424 0.00000 -0.01420 0.45535 D151 -1.65685 0.00077 -0.00280 0.00000 -0.00275 -1.65960 D152 2.55639 0.00621 0.00200 0.00000 0.00202 2.55841 D153 -2.33608 0.01172 0.07254 0.00000 0.07258 -2.26350 D154 -0.23120 0.00854 0.05686 0.00000 0.05688 -0.17432 D155 1.81678 0.00678 0.06741 0.00000 0.06735 1.88413 D156 0.14477 0.00850 0.02875 0.00000 0.02879 0.17356 D157 2.20862 0.00526 0.02060 0.00000 0.02065 2.22927 D158 -1.93683 0.00444 0.01920 0.00000 0.01924 -1.91759 D159 2.20248 0.00352 0.01089 0.00000 0.01090 2.21338 D160 -2.01685 0.00029 0.00274 0.00000 0.00276 -2.01409 D161 0.12088 -0.00053 0.00135 0.00000 0.00135 0.12223 D162 -1.96999 0.00404 0.01639 0.00000 0.01638 -1.95361 D163 0.09386 0.00080 0.00823 0.00000 0.00824 0.10210 D164 2.23160 -0.00001 0.00684 0.00000 0.00683 2.23843 D165 1.00768 -0.00011 -0.00172 0.00000 -0.00174 1.00594 D166 -3.12129 -0.00277 -0.00282 0.00000 -0.00281 -3.12410 D167 -1.04759 0.00001 -0.00003 0.00000 -0.00002 -1.04761 D168 -1.20166 0.01430 0.03309 0.00000 0.03314 -1.16852 D169 0.82754 -0.00302 -0.01400 0.00000 -0.01394 0.81360 D170 2.94753 0.00088 -0.00602 0.00000 -0.00596 2.94157 D171 3.04017 0.01310 0.03805 0.00000 0.03806 3.07823 D172 -1.21381 -0.00422 -0.00903 0.00000 -0.00902 -1.22283 D173 0.90617 -0.00032 -0.00105 0.00000 -0.00104 0.90514 D174 0.96328 0.01299 0.04160 0.00000 0.04161 1.00490 D175 2.99248 -0.00433 -0.00549 0.00000 -0.00547 2.98702 D176 -1.17072 -0.00043 0.00249 0.00000 0.00251 -1.16820 D177 -1.13257 -0.00175 0.00183 0.00000 0.00187 -1.13071 D178 3.01795 -0.00001 -0.00535 0.00000 -0.00540 3.01255 D179 0.96481 0.00068 0.00107 0.00000 0.00108 0.96589 D180 2.46667 0.00661 0.01575 0.00000 0.01567 2.48235 D181 -1.74496 0.01009 0.02225 0.00000 0.02247 -1.72249 D182 0.32455 0.01224 0.03008 0.00000 0.02995 0.35449 D183 3.06116 0.00056 0.00207 0.00000 0.00205 3.06321 D184 -0.01184 -0.00034 -0.00348 0.00000 -0.00347 -0.01530 D185 -1.23200 0.00081 0.00083 0.00000 0.00083 -1.23117 D186 0.87575 0.00104 0.00000 0.00000 0.00000 0.87575 D187 2.98033 0.00020 -0.00025 0.00000 -0.00025 2.98008 D188 3.12067 0.00596 0.01120 0.00000 0.01126 3.13192 D189 1.07606 -0.00376 -0.00938 0.00000 -0.00937 1.06669 D190 -1.02579 0.00025 0.00419 0.00000 0.00416 -1.02164 D191 1.02356 0.00687 0.01242 0.00000 0.01247 1.03603 D192 -1.02104 -0.00286 -0.00816 0.00000 -0.00816 -1.02920 D193 -3.12290 0.00115 0.00541 0.00000 0.00537 -3.11753 D194 -1.08227 0.00576 0.01166 0.00000 0.01172 -1.07056 D195 -3.12688 -0.00396 -0.00892 0.00000 -0.00891 -3.13579 D196 1.05445 0.00004 0.00465 0.00000 0.00462 1.05907 D197 1.01709 0.00180 0.00379 0.00000 0.00383 1.02093 D198 -1.06747 0.00187 0.00527 0.00000 0.00529 -1.06218 D199 -3.09691 0.00061 0.00096 0.00000 0.00099 -3.09592 D200 -3.04392 -0.00023 -0.00191 0.00000 -0.00190 -3.04582 D201 0.07373 -0.00025 -0.00093 0.00000 -0.00091 0.07282 D202 -0.95731 -0.00055 -0.00090 0.00000 -0.00089 -0.95820 D203 2.16035 -0.00057 0.00008 0.00000 0.00009 2.16044 D204 1.09336 -0.00041 0.00402 0.00000 0.00400 1.09737 D205 -2.07217 -0.00043 0.00501 0.00000 0.00499 -2.06718 D206 2.90782 0.00100 -0.00007 0.00000 -0.00007 2.90774 D207 0.83654 0.00140 0.00358 0.00000 0.00358 0.84012 D208 -1.17371 0.00124 0.00104 0.00000 0.00104 -1.17267 D209 0.89969 0.00044 -0.00395 0.00000 -0.00396 0.89574 D210 -1.17159 0.00084 -0.00029 0.00000 -0.00030 -1.17189 D211 3.10135 0.00068 -0.00284 0.00000 -0.00284 3.09851 D212 -1.25304 0.00075 -0.00202 0.00000 -0.00202 -1.25507 D213 2.95886 0.00115 0.00163 0.00000 0.00163 2.96050 D214 0.94862 0.00099 -0.00091 0.00000 -0.00091 0.94770 D215 -0.95516 -0.00069 -0.00161 0.00000 -0.00161 -0.95676 D216 -3.03307 -0.00095 -0.00398 0.00000 -0.00398 -3.03705 D217 1.13554 -0.00044 -0.00215 0.00000 -0.00215 1.13340 D218 -2.84406 -0.00035 -0.00006 0.00000 -0.00005 -2.84411 D219 -0.74390 -0.00052 -0.00134 0.00000 -0.00134 -0.74524 D220 1.28088 -0.00081 -0.00166 0.00000 -0.00166 1.27922 D221 -0.92834 0.00273 0.00459 0.00000 0.00457 -0.92377 D222 1.16016 0.00134 0.00188 0.00000 0.00189 1.16205 D223 -3.06388 0.00002 -0.00494 0.00000 -0.00492 -3.06879 D224 1.13162 0.00202 0.00448 0.00000 0.00445 1.13608 D225 -3.06306 0.00064 0.00177 0.00000 0.00177 -3.06129 D226 -1.00391 -0.00069 -0.00505 0.00000 -0.00504 -1.00895 D227 -3.10487 0.00217 0.00694 0.00000 0.00692 -3.09796 D228 -1.01637 0.00078 0.00423 0.00000 0.00423 -1.01214 D229 1.04277 -0.00055 -0.00259 0.00000 -0.00257 1.04020 D230 -1.02581 0.00064 0.00418 0.00000 0.00418 -1.02163 D231 1.14392 0.00205 0.00148 0.00000 0.00148 1.14540 D232 -3.05977 0.00153 0.00101 0.00000 0.00101 -3.05876 D233 -1.11459 0.00551 0.01981 0.00000 0.01986 -1.09473 D234 0.99016 -0.00109 0.00664 0.00000 0.00663 0.99679 D235 3.09845 -0.00100 -0.00126 0.00000 -0.00127 3.09717 D236 3.07931 0.00634 0.02432 0.00000 0.02437 3.10368 D237 -1.09913 -0.00026 0.01116 0.00000 0.01114 -1.08798 D238 1.00916 -0.00017 0.00326 0.00000 0.00324 1.01240 D239 1.03580 0.01070 0.04202 0.00000 0.04208 1.07788 D240 3.14055 0.00410 0.02886 0.00000 0.02885 -3.11379 D241 -1.03435 0.00418 0.02096 0.00000 0.02095 -1.01340 D242 0.86217 0.00127 0.01026 0.00000 0.01022 0.87238 D243 -1.26862 0.00108 -0.00071 0.00000 -0.00071 -1.26933 D244 2.94614 0.00284 0.00868 0.00000 0.00873 2.95487 D245 -3.12648 -0.00003 0.00028 0.00000 0.00028 -3.12620 D246 0.03877 0.00006 -0.00057 0.00000 -0.00057 0.03820 D247 1.04074 0.00000 -0.00101 0.00000 -0.00101 1.03973 D248 3.12593 0.00003 -0.00010 0.00000 -0.00010 3.12583 D249 -1.07052 0.00009 0.00103 0.00000 0.00103 -1.06949 Item Value Threshold Converged? Maximum Force 0.032648 0.000450 NO RMS Force 0.004304 0.000300 NO Maximum Displacement 1.600726 0.001800 NO RMS Displacement 0.361300 0.001200 NO Predicted change in Energy=-6.519376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:55:50 2014, MaxMem= 1048576000 cpu: 1.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060201 -0.630792 2.637147 2 6 0 -4.018420 -0.910889 0.410778 3 6 0 -5.050571 0.101937 0.909334 4 6 0 -5.481496 -0.275575 2.327597 5 6 0 -4.250475 -0.363555 3.197729 6 1 0 -5.930828 0.049288 0.256269 7 1 0 -6.128456 0.524561 2.710866 8 1 0 -4.332017 -0.120228 4.246033 9 1 0 -4.438214 -1.902485 0.240674 10 8 0 -2.920568 -1.023054 1.331938 11 8 0 -3.367885 -0.434972 -0.743472 12 8 0 -4.480984 1.404799 0.960421 13 1 0 -4.370796 1.737063 0.054423 14 8 0 -6.198724 -1.502059 2.183806 15 1 0 -6.469768 -1.810341 3.063192 16 6 0 -1.670089 -0.556331 3.231163 17 8 0 -1.336067 0.385414 4.147125 18 8 0 -0.772196 -1.230157 2.781170 19 6 0 -2.224564 1.279128 4.834911 20 1 0 -2.898456 0.743441 5.505619 21 1 0 -1.568244 1.911477 5.433837 22 1 0 -2.801181 1.891964 4.135341 23 6 0 -2.933695 0.148005 -2.953384 24 6 0 -1.034506 -1.030573 -1.971177 25 6 0 -1.573039 -2.358597 -2.496113 26 6 0 -3.136448 -2.276352 -2.454391 27 6 0 -3.678277 -0.877273 -2.073521 28 1 0 -3.103471 -0.085555 -4.009594 29 1 0 -1.255445 -3.130864 -1.781608 30 1 0 -3.472806 -2.463644 -3.483919 31 1 0 -4.760591 -0.849967 -2.238950 32 1 0 -1.374139 -1.009857 -0.942864 33 8 0 -1.537284 0.104601 -2.681860 34 8 0 0.344333 -0.853330 -1.879898 35 8 0 -1.169699 -2.684155 -3.810317 36 1 0 -0.212331 -2.877424 -3.762605 37 8 0 -3.729650 -3.187119 -1.542344 38 1 0 -3.528516 -4.092216 -1.830568 39 6 0 -3.418922 1.567621 -2.656515 40 8 0 -4.452536 1.879500 -3.435400 41 8 0 -2.963198 2.295999 -1.790004 42 6 0 1.895521 0.714677 -2.778157 43 6 0 2.734374 -0.452297 -0.795245 44 6 0 3.250521 -1.486144 -1.810949 45 6 0 2.287638 -1.685494 -3.018138 46 6 0 1.183832 -0.627733 -3.021579 47 1 0 2.781069 0.781204 -3.429503 48 1 0 3.322219 -2.432571 -1.259366 49 1 0 2.892461 -1.556299 -3.924535 50 1 0 0.619121 -0.619764 -3.954996 51 1 0 1.892159 -0.882711 -0.254438 52 8 0 2.319190 0.792492 -1.417060 53 8 0 3.752721 -0.113305 0.102717 54 8 0 4.498620 -1.081635 -2.342964 55 1 0 5.100649 -0.974144 -1.586536 56 8 0 1.622870 -2.949595 -3.032449 57 1 0 2.283510 -3.651628 -3.149037 58 6 0 1.022896 1.904431 -3.178442 59 8 0 1.122220 2.946470 -2.320227 60 8 0 0.372944 1.917966 -4.195184 61 6 0 0.392001 4.132068 -2.714580 62 1 0 0.873584 4.598412 -3.577483 63 1 0 -0.638520 3.877486 -2.970739 64 1 0 0.433119 4.804261 -1.857007 65 6 0 4.635631 -0.697575 2.292444 66 6 0 5.572469 1.497573 2.494706 67 6 0 4.355459 2.147230 1.801840 68 6 0 3.117762 1.254546 1.973297 69 6 0 3.439908 -0.170401 1.504140 70 1 0 4.364308 -0.718082 3.357826 71 1 0 4.580517 2.234160 0.735006 72 1 0 2.838061 1.230058 3.031691 73 1 0 2.565231 -0.808598 1.673189 74 1 0 6.494619 1.994499 2.181445 75 8 0 5.775334 0.142917 2.106883 76 8 0 5.345490 1.625770 3.879970 77 1 0 6.182976 1.484212 4.350272 78 8 0 4.166025 3.468477 2.262614 79 1 0 4.040418 3.412991 3.225257 80 8 0 1.976221 1.753770 1.272426 81 1 0 2.281289 1.937803 0.363860 82 6 0 5.044716 -2.117362 1.891932 83 8 0 6.015086 -2.566232 2.693802 84 8 0 4.544727 -2.758972 0.991475 85 6 0 6.505652 -3.891346 2.408003 86 1 0 6.908858 -3.936448 1.393406 87 1 0 7.290545 -4.079871 3.139588 88 1 0 5.701228 -4.624153 2.509403 89 6 0 -5.030592 3.193287 -3.264645 90 1 0 -4.273338 3.959668 -3.442898 91 1 0 -5.827341 3.261170 -4.003465 92 1 0 -5.434752 3.306387 -2.255341 93 19 0 -0.568877 1.461064 0.111840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0688589 0.0382145 0.0335993 Leave Link 202 at Thu Oct 23 11:55:50 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9245.2055897875 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= 93 NActive= 93 NUniq= 93 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 Oct 23 11:55:50 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= 883 RedAO= T EigKep= 9.63D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 815 815 816 816 816 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:55:53 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:55:53 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000827 -0.016697 0.017173 Rot= 0.999996 -0.001415 -0.001215 -0.002116 Ang= -0.32 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.001297 0.023478 -0.021857 Rot= 0.999995 0.001871 0.001526 0.002050 Ang= 0.36 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.44D-01 Max alpha theta= 13.110 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 11:55:57 2014, MaxMem= 1048576000 cpu: 34.0 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 740000000 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= -3496.05867850288 DIIS: error= 1.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05867850288 IErMin= 1 ErrMin= 1.00D-03 ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-03 BMatP= 3.02D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.092 Goal= None Shift= 0.000 GapD= 121.092 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.33D-04 MaxDP=8.49D-03 OVMax= 8.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -3496.06049583350 Delta-E= -0.001817330625 Rises=F Damp=F DIIS: error= 9.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06049583350 IErMin= 2 ErrMin= 9.29D-04 ErrMax= 9.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 3.02D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.29D-03 Coeff-Com: 0.424D+00 0.576D+00 Coeff-En: 0.900D-01 0.910D+00 Coeff: 0.421D+00 0.579D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.97D-05 MaxDP=5.17D-03 DE=-1.82D-03 OVMax= 5.81D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.45D-05 CP: 1.00D+00 8.19D-01 E= -3496.06147862384 Delta-E= -0.000982790332 Rises=F Damp=F DIIS: error= 6.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.06147862384 IErMin= 3 ErrMin= 6.32D-04 ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-04 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 Coeff-Com: 0.922D-02 0.358D+00 0.633D+00 Coeff-En: 0.000D+00 0.270D+00 0.730D+00 Coeff: 0.916D-02 0.358D+00 0.633D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=2.45D-03 DE=-9.83D-04 OVMax= 3.72D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 8.96D-01 6.52D-01 E= -3496.06188945805 Delta-E= -0.000410834209 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06188945805 IErMin= 4 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-05 BMatP= 6.14D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: -0.875D-02 0.208D+00 0.402D+00 0.399D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.872D-02 0.207D+00 0.401D+00 0.400D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.78D-06 MaxDP=9.37D-04 DE=-4.11D-04 OVMax= 1.44D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.08D-06 CP: 1.00D+00 8.98D-01 6.77D-01 4.78D-01 E= -3496.06192800850 Delta-E= -0.000038550454 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06192800850 IErMin= 5 ErrMin= 5.91D-05 ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 5.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-02 0.795D-01 0.160D+00 0.242D+00 0.524D+00 Coeff: -0.565D-02 0.795D-01 0.160D+00 0.242D+00 0.524D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.70D-04 DE=-3.86D-05 OVMax= 3.38D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 8.99D-01 6.77D-01 5.08D-01 5.87D-01 E= -3496.06193058251 Delta-E= -0.000002574010 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06193058251 IErMin= 6 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.255D-01 0.526D-01 0.987D-01 0.292D+00 0.534D+00 Coeff: -0.231D-02 0.255D-01 0.526D-01 0.987D-01 0.292D+00 0.534D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=5.24D-05 DE=-2.57D-06 OVMax= 9.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.80D-07 CP: 1.00D+00 8.99D-01 6.77D-01 5.16D-01 6.47D-01 CP: 6.88D-01 E= -3496.06193081123 Delta-E= -0.000000228720 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06193081123 IErMin= 7 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-03 0.373D-02 0.796D-02 0.216D-01 0.831D-01 0.248D+00 Coeff-Com: 0.636D+00 Coeff: -0.491D-03 0.373D-02 0.796D-02 0.216D-01 0.831D-01 0.248D+00 Coeff: 0.636D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=2.28D-05 DE=-2.29D-07 OVMax= 4.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 8.99D-01 6.77D-01 5.17D-01 6.47D-01 CP: 7.34D-01 7.54D-01 E= -3496.06193082075 Delta-E= -0.000000009524 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06193082075 IErMin= 8 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-04-0.673D-03-0.123D-02 0.158D-02 0.163D-01 0.883D-01 Coeff-Com: 0.389D+00 0.506D+00 Coeff: -0.385D-04-0.673D-03-0.123D-02 0.158D-02 0.163D-01 0.883D-01 Coeff: 0.389D+00 0.506D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.24D-08 MaxDP=1.16D-05 DE=-9.52D-09 OVMax= 2.74D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.18D-08 CP: 1.00D+00 8.99D-01 6.78D-01 5.18D-01 6.50D-01 CP: 7.37D-01 8.04D-01 5.72D-01 E= -3496.06193082383 Delta-E= -0.000000003078 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06193082383 IErMin= 9 ErrMin= 5.20D-07 ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-10 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.830D-03-0.162D-02-0.117D-02 0.234D-02 0.318D-01 Coeff-Com: 0.189D+00 0.324D+00 0.456D+00 Coeff: 0.229D-04-0.830D-03-0.162D-02-0.117D-02 0.234D-02 0.318D-01 Coeff: 0.189D+00 0.324D+00 0.456D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=3.78D-06 DE=-3.08D-09 OVMax= 8.98D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 8.99D-01 6.78D-01 5.18D-01 6.50D-01 CP: 7.41D-01 8.08D-01 6.39D-01 5.67D-01 E= -3496.06193082455 Delta-E= -0.000000000715 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06193082455 IErMin=10 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 5.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.394D-03-0.765D-03-0.874D-03-0.684D-03 0.675D-02 Coeff-Com: 0.584D-01 0.120D+00 0.254D+00 0.563D+00 Coeff: 0.182D-04-0.394D-03-0.765D-03-0.874D-03-0.684D-03 0.675D-02 Coeff: 0.584D-01 0.120D+00 0.254D+00 0.563D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.47D-09 MaxDP=6.92D-07 DE=-7.15D-10 OVMax= 1.19D-06 SCF Done: E(RB3LYP) = -3496.06193082 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0075 KE= 3.469964414829D+03 PE=-2.666265954972D+04 EE= 1.045142761427D+04 Leave Link 502 at Thu Oct 23 12:00:48 2014, MaxMem= 1048576000 cpu: 2315.5 (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 Oct 23 12:00:49 2014, MaxMem= 1048576000 cpu: 5.1 (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 Oct 23 12:00:49 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 Oct 23 12:02:17 2014, MaxMem= 1048576000 cpu: 701.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.70393632D+00 6.62891643D-01 8.93487563D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001812333 -0.002768993 0.000410276 2 6 0.002971434 -0.004952344 0.002843360 3 6 0.002087890 0.000886202 -0.001919261 4 6 0.000477315 -0.001520853 0.000357795 5 6 0.001361479 0.001425038 -0.001030776 6 1 -0.000440750 0.001873901 -0.000563740 7 1 -0.000872684 -0.000054784 0.000102987 8 1 0.000309915 0.000685180 0.001079458 9 1 -0.001463993 0.000119894 0.002299281 10 8 0.001842730 0.004064285 -0.001102895 11 8 -0.003845396 0.004091203 -0.004344694 12 8 -0.003170903 0.001737628 0.000775241 13 1 0.001985920 -0.002361057 -0.000043919 14 8 -0.000597012 0.000353091 0.000776132 15 1 0.000630510 -0.000034381 -0.000300478 16 6 0.000745796 0.006323174 -0.000071164 17 8 -0.002914503 -0.003961211 0.002883878 18 8 0.001963132 -0.003083328 -0.003020072 19 6 -0.000362913 0.001118452 -0.001739119 20 1 0.000144895 -0.001257703 0.000990482 21 1 -0.000031121 0.000641807 -0.000569002 22 1 -0.000449921 -0.000669700 -0.000142574 23 6 0.003644842 -0.002436577 0.000304039 24 6 0.001211162 -0.000177076 -0.003643069 25 6 -0.002502830 0.000084585 -0.003033962 26 6 -0.001228221 -0.000897683 0.002831047 27 6 0.003622765 -0.000572880 0.000703197 28 1 -0.001584766 0.000765249 -0.000356120 29 1 0.000160480 -0.000070688 0.000907119 30 1 -0.000705787 -0.000547354 -0.000378582 31 1 -0.000035638 -0.000041640 -0.002262616 32 1 0.001915286 0.002839284 0.007058717 33 8 -0.000745139 0.002336216 0.002824067 34 8 -0.003398067 -0.002054437 0.000843603 35 8 -0.000026195 0.002897195 0.000663487 36 1 0.000918092 -0.002339695 -0.000452496 37 8 0.001186420 -0.000751128 -0.001196451 38 1 -0.000056513 0.000283891 0.000161172 39 6 -0.000620610 -0.000305439 0.001369834 40 8 0.000118531 -0.000052929 -0.000704806 41 8 0.001764430 0.000611454 -0.000146405 42 6 0.000491642 0.001963078 0.000282655 43 6 0.002942426 0.002967178 0.000779928 44 6 -0.001366027 -0.000860325 -0.001194577 45 6 -0.004690905 -0.001595466 0.000278154 46 6 0.005270210 0.002455152 -0.001302953 47 1 -0.000792960 -0.001748533 -0.000830946 48 1 0.002175357 -0.000500824 0.000169460 49 1 0.000130065 -0.000109958 -0.000359907 50 1 -0.000780675 0.000296494 0.000951466 51 1 -0.001750824 0.001067781 0.000619995 52 8 -0.002464802 -0.000709289 0.003176951 53 8 0.001778662 -0.005373912 -0.001656281 54 8 0.000357574 -0.001800892 -0.000340801 55 1 -0.000486542 0.001417119 0.000195413 56 8 0.001975774 -0.000614018 0.001022532 57 1 -0.000504403 0.000122979 -0.000284312 58 6 0.002962275 0.002016529 0.002347375 59 8 -0.004785751 -0.003291840 0.002486119 60 8 0.001005826 0.000818800 -0.001631286 61 6 0.000157677 0.001867819 -0.001330969 62 1 0.000155900 -0.000670071 -0.000125288 63 1 -0.000095294 -0.000139688 0.000874244 64 1 0.000362491 -0.000530925 0.000199448 65 6 0.001352260 0.000756050 -0.001396734 66 6 0.000146787 -0.003869879 -0.000848803 67 6 0.000939895 0.002532884 0.000111627 68 6 -0.001947640 -0.000868298 0.003300573 69 6 -0.002238474 0.002956655 -0.000218434 70 1 -0.000580418 -0.000167366 0.000062200 71 1 0.000395307 -0.001051038 -0.000300625 72 1 -0.001375169 -0.000201634 -0.000080454 73 1 0.000361509 -0.001801014 -0.000389167 74 1 0.000246133 0.001704064 0.001381190 75 8 0.000165643 0.002046212 -0.001062379 76 8 -0.000122130 0.000475594 0.000607046 77 1 -0.000668352 -0.000923929 -0.000333550 78 8 -0.002438854 -0.000737468 -0.000416262 79 1 0.002423529 0.000224351 0.000280187 80 8 -0.000586457 0.003701478 -0.004122648 81 1 0.000486524 -0.000535684 -0.001727977 82 6 0.001310763 0.000266170 0.000183201 83 8 0.000301062 0.000757523 -0.000105756 84 8 -0.000964154 -0.000637155 -0.000016301 85 6 0.000289995 -0.001459197 -0.000494712 86 1 -0.000130677 0.000205252 0.000013643 87 1 -0.000185425 0.000706153 0.000285876 88 1 -0.000090321 0.000236368 -0.000040595 89 6 -0.000494950 0.001184344 0.000626840 90 1 0.000049867 -0.000137024 0.000047242 91 1 0.000183470 -0.000692111 -0.000268848 92 1 0.000210789 -0.000346457 -0.000003927 93 19 -0.001285934 -0.003597883 -0.002561841 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058717 RMS 0.001769317 Leave Link 716 at Thu Oct 23 12:02:17 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. Internal Forces: Max 0.017381297 RMS 0.001705949 Search for a local minimum. Step number 8 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17059D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 7 6 8 ITU= 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00297 0.00304 0.00313 0.00328 Eigenvalues --- 0.00341 0.00500 0.00552 0.00593 0.00715 Eigenvalues --- 0.00761 0.00799 0.00801 0.00806 0.00836 Eigenvalues --- 0.00892 0.01017 0.01078 0.01221 0.01287 Eigenvalues --- 0.01293 0.01299 0.01452 0.01483 0.01489 Eigenvalues --- 0.01495 0.01500 0.01510 0.01516 0.01539 Eigenvalues --- 0.01570 0.01576 0.01589 0.01595 0.01622 Eigenvalues --- 0.01628 0.01644 0.01688 0.01708 0.01810 Eigenvalues --- 0.02045 0.02085 0.02170 0.02225 0.02247 Eigenvalues --- 0.02345 0.02804 0.02931 0.03004 0.03255 Eigenvalues --- 0.03304 0.03323 0.04350 0.04400 0.04435 Eigenvalues --- 0.04509 0.04521 0.04586 0.04612 0.04628 Eigenvalues --- 0.04765 0.04791 0.04798 0.04910 0.04964 Eigenvalues --- 0.05030 0.05078 0.05143 0.05278 0.05282 Eigenvalues --- 0.05373 0.05445 0.05571 0.05730 0.05843 Eigenvalues --- 0.06023 0.06116 0.06250 0.06347 0.06421 Eigenvalues --- 0.06485 0.06516 0.06730 0.06818 0.06865 Eigenvalues --- 0.06946 0.06999 0.07035 0.07132 0.07173 Eigenvalues --- 0.07234 0.07269 0.07325 0.08024 0.08196 Eigenvalues --- 0.08363 0.08835 0.09215 0.09630 0.09724 Eigenvalues --- 0.09836 0.10062 0.10316 0.10322 0.10336 Eigenvalues --- 0.10631 0.10734 0.10743 0.10761 0.10833 Eigenvalues --- 0.10852 0.10996 0.11625 0.11936 0.12516 Eigenvalues --- 0.14339 0.14674 0.14706 0.14907 0.15696 Eigenvalues --- 0.15848 0.15954 0.15978 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 0.16005 0.16035 Eigenvalues --- 0.16081 0.16263 0.16383 0.16683 0.16795 Eigenvalues --- 0.17134 0.17321 0.18274 0.18770 0.18895 Eigenvalues --- 0.19091 0.19149 0.19288 0.19655 0.19775 Eigenvalues --- 0.20065 0.20338 0.20584 0.21238 0.22174 Eigenvalues --- 0.23365 0.24092 0.24458 0.24514 0.24595 Eigenvalues --- 0.24931 0.24957 0.24984 0.24988 0.24996 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25141 0.25506 0.25582 0.25810 Eigenvalues --- 0.26018 0.26145 0.26233 0.26280 0.26595 Eigenvalues --- 0.26827 0.26900 0.27093 0.27224 0.29070 Eigenvalues --- 0.29200 0.29437 0.29980 0.30511 0.31058 Eigenvalues --- 0.31142 0.31298 0.31459 0.31504 0.31563 Eigenvalues --- 0.31590 0.31620 0.31682 0.31730 0.31842 Eigenvalues --- 0.31915 0.31946 0.31960 0.32007 0.32100 Eigenvalues --- 0.32227 0.32430 0.33575 0.33655 0.33899 Eigenvalues --- 0.33999 0.34221 0.34227 0.34239 0.34242 Eigenvalues --- 0.34247 0.34340 0.34418 0.34452 0.34464 Eigenvalues --- 0.37186 0.39171 0.39725 0.39907 0.40488 Eigenvalues --- 0.40650 0.40885 0.40900 0.41091 0.41699 Eigenvalues --- 0.42310 0.42697 0.43071 0.43156 0.43293 Eigenvalues --- 0.43369 0.43750 0.44071 0.44142 0.44381 Eigenvalues --- 0.44411 0.44872 0.45004 0.45616 0.45812 Eigenvalues --- 0.46643 0.47931 0.48403 0.50755 0.52530 Eigenvalues --- 0.53173 0.54285 0.55157 0.55879 0.56674 Eigenvalues --- 0.57533 0.57765 0.57989 0.58045 0.58081 Eigenvalues --- 0.58128 0.58184 0.68580 0.96215 0.97491 Eigenvalues --- 0.98776 0.99304 2.27980 RFO step: Lambda=-1.76307365D-02 EMin= 2.35712060D-03 Quartic linear search produced a step of 0.03073. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.19576831 RMS(Int)= 0.00359870 Iteration 2 RMS(Cart)= 0.01515267 RMS(Int)= 0.00004813 Iteration 3 RMS(Cart)= 0.00005298 RMS(Int)= 0.00004577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004577 ITry= 1 IFail=0 DXMaxC= 8.82D-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 2.53704 -0.00100 -0.00001 -0.00058 -0.00058 2.53646 R2 2.58895 -0.00166 0.00008 -0.00109 -0.00101 2.58794 R3 2.86018 -0.00152 -0.00002 -0.00212 -0.00214 2.85804 R4 2.89055 0.00009 0.00013 0.00062 0.00074 2.89129 R5 2.06008 0.00010 0.00011 0.00126 0.00137 2.06145 R6 2.71647 -0.00133 0.00022 -0.00153 -0.00132 2.71515 R7 2.66041 0.00105 0.00026 0.00243 0.00268 2.66310 R8 2.89053 0.00156 0.00018 0.00416 0.00434 2.89487 R9 2.07364 0.00060 0.00006 0.00177 0.00183 2.07547 R10 2.68879 -0.00102 -0.00001 -0.00155 -0.00156 2.68723 R11 2.85360 0.00026 -0.00005 0.00069 0.00066 2.85426 R12 2.07498 0.00051 0.00008 0.00165 0.00173 2.07670 R13 2.69864 -0.00033 -0.00007 -0.00109 -0.00116 2.69748 R14 2.03950 0.00118 0.00002 0.00239 0.00242 2.04192 R15 2.71293 -0.00164 0.00005 -0.00199 -0.00194 2.71099 R16 1.83544 -0.00054 -0.00007 -0.00138 -0.00146 1.83399 R17 1.83393 -0.00044 -0.00008 -0.00131 -0.00138 1.83255 R18 2.56157 -0.00280 0.00026 -0.00227 -0.00201 2.55956 R19 2.28551 0.00430 0.00012 0.00308 0.00320 2.28871 R20 2.71306 -0.00038 0.00001 -0.00098 -0.00097 2.71209 R21 2.06226 0.00114 -0.00001 0.00201 0.00199 2.06426 R22 2.06087 0.00004 0.00002 0.00018 0.00020 2.06107 R23 2.06789 -0.00005 0.00001 -0.00010 -0.00008 2.06781 R24 2.91518 -0.00193 0.00014 -0.00217 -0.00203 2.91315 R25 2.06919 0.00043 0.00010 0.00174 0.00184 2.07102 R26 2.68951 -0.00325 0.00001 -0.00421 -0.00419 2.68532 R27 2.89004 0.00004 -0.00001 0.00057 0.00056 2.89060 R28 2.88406 0.00073 0.00013 0.00104 0.00117 2.88523 R29 2.04685 0.00406 0.00015 0.00879 0.00894 2.05579 R30 2.70335 -0.00045 -0.00005 -0.00123 -0.00127 2.70207 R31 2.63272 -0.00431 0.00020 -0.00486 -0.00465 2.62807 R32 2.95955 -0.00105 0.00015 -0.00153 -0.00138 2.95817 R33 2.07679 0.00069 0.00009 0.00210 0.00220 2.07899 R34 2.66967 -0.00007 -0.00005 -0.00060 -0.00066 2.66901 R35 2.92515 0.00030 0.00007 0.00229 0.00236 2.92751 R36 2.07710 0.00066 0.00009 0.00206 0.00215 2.07925 R37 2.68129 -0.00084 -0.00003 -0.00150 -0.00154 2.67975 R38 2.06967 0.00038 0.00007 0.00142 0.00149 2.07116 R39 5.30010 -0.00450 -0.00004 -0.07945 -0.07949 5.22061 R40 2.71167 0.00055 0.00015 0.00120 0.00135 2.71301 R41 1.84786 0.00134 -0.00002 0.00096 0.00094 1.84880 R42 1.83481 -0.00032 -0.00008 -0.00123 -0.00131 1.83350 R43 2.51574 0.00011 0.00013 0.00101 0.00114 2.51688 R44 2.30598 0.00092 0.00001 0.00061 0.00063 2.30661 R45 2.73152 0.00008 -0.00009 -0.00059 -0.00068 2.73083 R46 2.90786 -0.00046 0.00034 0.00141 0.00176 2.90962 R47 2.08116 -0.00025 0.00006 0.00020 0.00026 2.08142 R48 2.69784 -0.00516 0.00005 -0.00691 -0.00687 2.69097 R49 2.88901 -0.00054 -0.00001 -0.00062 -0.00062 2.88838 R50 2.90729 0.00213 0.00017 0.00505 0.00522 2.91251 R51 2.05889 0.00124 0.00015 0.00363 0.00378 2.06267 R52 2.74403 -0.00508 -0.00004 -0.00813 -0.00818 2.73585 R53 2.64446 -0.00556 0.00022 -0.00634 -0.00611 2.63834 R54 2.94227 0.00127 0.00009 0.00352 0.00361 2.94588 R55 2.07449 0.00066 0.00009 0.00210 0.00219 2.07668 R56 2.67543 -0.00017 -0.00004 -0.00061 -0.00065 2.67478 R57 2.88903 0.00038 0.00011 0.00260 0.00271 2.89174 R58 2.07359 0.00036 0.00009 0.00155 0.00164 2.07522 R59 2.69912 -0.00026 -0.00003 -0.00074 -0.00077 2.69835 R60 2.06165 -0.00041 0.00006 0.00014 0.00020 2.06185 R61 2.71562 -0.00477 -0.00016 -0.00774 -0.00789 2.70773 R62 1.83817 0.00001 -0.00008 -0.00088 -0.00095 1.83721 R63 1.83497 -0.00040 -0.00008 -0.00126 -0.00133 1.83364 R64 2.55794 -0.00110 0.00005 -0.00079 -0.00074 2.55720 R65 2.28054 0.00084 0.00006 0.00086 0.00092 2.28146 R66 2.73480 0.00025 -0.00009 -0.00029 -0.00037 2.73443 R67 2.06491 -0.00012 0.00000 -0.00017 -0.00017 2.06474 R68 2.06353 -0.00008 0.00003 0.00004 0.00007 2.06360 R69 2.06055 -0.00016 0.00002 -0.00015 -0.00013 2.06042 R70 2.88398 -0.00054 0.00018 0.00183 0.00200 2.88598 R71 2.07791 0.00021 0.00007 0.00113 0.00121 2.07911 R72 2.69893 0.00031 -0.00002 -0.00033 -0.00036 2.69857 R73 2.89292 0.00012 -0.00002 0.00069 0.00067 2.89359 R74 2.91731 0.00051 -0.00004 -0.00041 -0.00044 2.91686 R75 2.06614 0.00059 0.00009 0.00186 0.00195 2.06809 R76 2.69022 -0.00107 -0.00009 -0.00404 -0.00410 2.68612 R77 2.66372 0.00035 0.00000 0.00030 0.00030 2.66401 R78 2.90193 0.00089 0.00010 0.00379 0.00390 2.90583 R79 2.06693 0.00029 0.00009 0.00137 0.00145 2.06838 R80 2.66839 -0.00052 -0.00003 -0.00096 -0.00099 2.66740 R81 2.89958 0.00129 0.00003 0.00582 0.00582 2.90540 R82 2.06925 0.00028 0.00006 0.00113 0.00119 2.07045 R83 2.70142 0.00405 -0.00032 0.00288 0.00256 2.70398 R84 2.07090 0.00070 0.00009 0.00220 0.00229 2.07318 R85 1.83469 -0.00060 -0.00009 -0.00152 -0.00161 1.83309 R86 1.83755 -0.00005 -0.00007 -0.00089 -0.00096 1.83659 R87 1.84423 0.00166 -0.00007 0.00076 0.00068 1.84491 R88 2.52552 -0.00022 0.00011 0.00057 0.00068 2.52621 R89 2.29310 0.00075 0.00003 0.00063 0.00066 2.29376 R90 2.72426 0.00029 -0.00008 -0.00021 -0.00029 2.72397 R91 2.06492 -0.00007 0.00001 -0.00007 -0.00006 2.06486 R92 2.05869 -0.00006 0.00001 -0.00002 -0.00001 2.05868 R93 2.06524 -0.00010 0.00001 -0.00012 -0.00012 2.06513 R94 2.06365 -0.00007 0.00001 -0.00006 -0.00005 2.06360 R95 2.05735 0.00000 0.00002 0.00013 0.00015 2.05749 R96 2.06563 -0.00011 0.00001 -0.00015 -0.00015 2.06548 A1 2.14737 0.00119 0.00001 0.00276 0.00273 2.15010 A2 2.26609 -0.00147 0.00004 -0.00338 -0.00332 2.26277 A3 1.86960 0.00029 -0.00004 0.00062 0.00060 1.87020 A4 1.97501 -0.00092 -0.00008 -0.00313 -0.00319 1.97182 A5 1.93708 0.00085 -0.00004 -0.00064 -0.00077 1.93631 A6 1.93392 -0.00041 -0.00026 -0.00178 -0.00202 1.93190 A7 1.89981 0.00034 -0.00011 0.00115 0.00106 1.90087 A8 1.93638 0.00133 0.00004 0.00669 0.00671 1.94309 A9 1.77099 -0.00117 0.00052 -0.00203 -0.00148 1.76951 A10 1.90593 -0.00120 0.00002 -0.00550 -0.00552 1.90041 A11 1.89183 0.00052 0.00004 0.00237 0.00245 1.89428 A12 1.92611 0.00024 -0.00002 0.00110 0.00108 1.92720 A13 1.89019 0.00054 0.00001 0.00353 0.00355 1.89374 A14 1.88124 0.00071 0.00004 0.00241 0.00247 1.88371 A15 1.96755 -0.00083 -0.00009 -0.00405 -0.00415 1.96340 A16 1.89546 -0.00041 0.00011 -0.00048 -0.00038 1.89509 A17 1.88577 0.00012 0.00003 0.00220 0.00223 1.88800 A18 1.83392 0.00068 0.00004 0.00116 0.00120 1.83512 A19 1.89827 0.00041 0.00002 0.00177 0.00180 1.90007 A20 2.00139 -0.00040 -0.00013 -0.00223 -0.00237 1.99902 A21 1.94450 -0.00038 -0.00005 -0.00216 -0.00221 1.94229 A22 2.08719 -0.00021 0.00002 0.00060 0.00059 2.08778 A23 2.11465 -0.00024 0.00002 -0.00134 -0.00131 2.11334 A24 2.07712 0.00044 -0.00003 0.00050 0.00049 2.07761 A25 2.10635 -0.00080 0.00007 -0.00370 -0.00374 2.10261 A26 2.15980 0.00618 -0.00062 0.00840 0.00778 2.16758 A27 1.90198 -0.00232 -0.00005 -0.00817 -0.00821 1.89377 A28 1.89848 -0.00022 0.00001 -0.00117 -0.00116 1.89732 A29 2.12433 -0.00511 0.00025 -0.00746 -0.00729 2.11704 A30 2.10415 0.00019 -0.00025 0.00093 0.00058 2.10474 A31 2.04378 0.00510 0.00007 0.00984 0.00982 2.05361 A32 2.21893 -0.00487 0.00038 -0.00890 -0.00852 2.21040 A33 1.95090 -0.00138 0.00005 -0.00494 -0.00490 1.94601 A34 1.82513 0.00053 0.00008 0.00149 0.00156 1.82669 A35 1.94815 -0.00010 0.00008 -0.00006 0.00002 1.94816 A36 1.89518 0.00040 -0.00003 0.00156 0.00153 1.89671 A37 1.92029 0.00048 -0.00009 0.00134 0.00124 1.92153 A38 1.92142 0.00010 -0.00008 0.00072 0.00063 1.92206 A39 1.91088 -0.00005 -0.00001 0.00071 0.00070 1.91158 A40 1.92249 -0.00078 0.00019 -0.00122 -0.00106 1.92143 A41 1.93166 0.00088 -0.00003 -0.00012 -0.00017 1.93149 A42 1.90673 0.00150 -0.00008 0.01019 0.01012 1.91685 A43 1.91352 -0.00013 0.00006 0.00008 0.00016 1.91367 A44 1.87819 -0.00143 -0.00013 -0.00961 -0.00975 1.86845 A45 1.80548 0.00073 -0.00032 0.01163 0.01131 1.81680 A46 1.97752 0.00089 -0.00020 0.00292 0.00273 1.98025 A47 2.07427 0.00316 -0.00050 0.01179 0.01132 2.08559 A48 1.92438 0.00006 0.00023 -0.00330 -0.00316 1.92121 A49 1.81904 -0.00181 0.00067 -0.01176 -0.01119 1.80784 A50 1.85400 -0.00319 0.00023 -0.01249 -0.01231 1.84169 A51 1.87276 -0.00074 0.00014 -0.00175 -0.00164 1.87112 A52 1.86072 -0.00026 0.00000 -0.00079 -0.00079 1.85993 A53 2.00396 0.00048 -0.00022 0.00032 0.00010 2.00407 A54 1.88396 -0.00018 0.00012 -0.00248 -0.00237 1.88159 A55 1.89852 0.00054 -0.00009 0.00193 0.00186 1.90038 A56 1.93945 0.00008 0.00008 0.00238 0.00246 1.94191 A57 1.98608 -0.00147 -0.00006 -0.00051 -0.00059 1.98549 A58 1.84583 0.00109 0.00007 0.00006 0.00014 1.84597 A59 1.98315 -0.00103 0.00003 -0.00180 -0.00177 1.98139 A60 1.85184 -0.00045 0.00007 -0.00178 -0.00171 1.85014 A61 1.85008 0.00236 -0.00006 0.00633 0.00627 1.85635 A62 1.94417 -0.00056 -0.00005 -0.00258 -0.00264 1.94153 A63 1.79189 -0.00398 0.00039 -0.01138 -0.01099 1.78090 A64 2.01611 0.00166 -0.00025 0.00484 0.00461 2.02072 A65 1.92401 0.00149 -0.00003 0.00604 0.00600 1.93001 A66 1.86651 0.00209 -0.00023 0.00512 0.00490 1.87141 A67 1.95439 0.00021 -0.00010 -0.00067 -0.00076 1.95363 A68 1.90846 -0.00153 0.00020 -0.00429 -0.00410 1.90436 A69 1.85859 -0.00453 0.00046 -0.01007 -0.00961 1.84897 A70 2.05309 -0.00015 -0.00003 0.00097 0.00093 2.05402 A71 2.14944 0.00074 -0.00108 -0.00453 -0.00560 2.14384 A72 1.85426 0.00163 0.00027 0.00584 0.00612 1.86038 A73 1.89752 0.00009 -0.00001 -0.00021 -0.00022 1.89730 A74 1.92861 0.00004 -0.00002 0.00062 0.00059 1.92920 A75 2.18147 -0.00081 0.00005 -0.00075 -0.00072 2.18076 A76 2.17193 0.00079 -0.00003 0.00062 0.00058 2.17251 A77 2.04240 0.00029 0.00006 0.00136 0.00143 2.04382 A78 1.90820 0.00010 -0.00018 0.00657 0.00639 1.91458 A79 1.91306 -0.00134 0.00047 -0.00327 -0.00288 1.91019 A80 1.95358 0.00182 -0.00003 -0.00355 -0.00373 1.94985 A81 1.89859 0.00124 -0.00036 0.00482 0.00448 1.90306 A82 1.83082 0.00076 0.00001 0.01240 0.01245 1.84327 A83 1.95692 -0.00242 0.00005 -0.01551 -0.01551 1.94141 A84 1.89819 0.00039 0.00049 0.01011 0.01060 1.90879 A85 1.97064 0.00381 -0.00005 0.01198 0.01194 1.98258 A86 1.92014 0.00598 -0.00049 0.01853 0.01804 1.93819 A87 1.90730 -0.00270 -0.00045 -0.01952 -0.02005 1.88725 A88 1.91741 -0.00133 0.00012 -0.00407 -0.00430 1.91311 A89 1.84958 -0.00641 0.00036 -0.01818 -0.01800 1.83159 A90 1.97191 -0.00213 0.00025 -0.00420 -0.00401 1.96790 A91 1.84371 0.00065 0.00020 0.00360 0.00382 1.84753 A92 1.93034 0.00063 -0.00027 -0.00124 -0.00151 1.92884 A93 1.89608 0.00155 0.00007 0.00707 0.00713 1.90321 A94 1.86546 0.00021 -0.00019 -0.00106 -0.00122 1.86424 A95 1.95795 -0.00096 -0.00005 -0.00417 -0.00423 1.95372 A96 1.93871 -0.00263 -0.00002 -0.00371 -0.00377 1.93494 A97 1.85928 0.00059 0.00003 -0.00207 -0.00201 1.85727 A98 1.99206 -0.00008 -0.00010 -0.00088 -0.00098 1.99108 A99 1.89088 0.00014 0.00016 -0.00101 -0.00084 1.89003 A100 1.85072 0.00241 -0.00011 0.00760 0.00749 1.85821 A101 1.93100 -0.00048 0.00006 -0.00004 0.00000 1.93100 A102 1.85654 -0.00238 0.00145 -0.00961 -0.00812 1.84842 A103 1.88792 -0.00208 -0.00073 -0.00841 -0.00910 1.87881 A104 1.95956 0.00110 -0.00038 -0.00339 -0.00380 1.95575 A105 1.84347 0.00437 -0.00038 0.01582 0.01545 1.85892 A106 1.94806 -0.00133 0.00000 -0.00604 -0.00626 1.94180 A107 1.96135 0.00033 0.00010 0.01151 0.01161 1.97296 A108 2.03353 0.00026 -0.00019 0.00151 0.00129 2.03482 A109 2.04625 -0.01738 -0.00022 -0.04168 -0.04190 2.00435 A110 1.85977 -0.00019 0.00004 -0.00099 -0.00095 1.85882 A111 1.90119 0.00050 0.00002 0.00139 0.00141 1.90260 A112 1.97274 -0.00064 0.00006 0.00037 0.00015 1.97289 A113 2.13736 0.00036 0.00014 0.00230 0.00216 2.13951 A114 2.17129 0.00036 -0.00020 -0.00020 -0.00069 2.17061 A115 2.00521 0.00108 0.00011 0.00337 0.00348 2.00869 A116 1.92031 -0.00050 0.00001 -0.00148 -0.00147 1.91884 A117 1.92741 -0.00018 0.00008 -0.00040 -0.00031 1.92710 A118 1.84595 -0.00094 -0.00004 -0.00421 -0.00426 1.84169 A119 1.90728 0.00073 -0.00003 0.00321 0.00318 1.91046 A120 1.91916 0.00074 0.00000 0.00280 0.00279 1.92195 A121 1.94314 0.00010 -0.00001 -0.00016 -0.00018 1.94297 A122 1.88976 -0.00033 -0.00003 -0.00243 -0.00246 1.88730 A123 1.93353 -0.00024 0.00017 0.00433 0.00441 1.93794 A124 1.97643 0.00088 0.00004 0.00241 0.00248 1.97891 A125 1.91109 0.00008 -0.00004 -0.00313 -0.00317 1.90792 A126 1.87772 -0.00013 -0.00001 -0.00047 -0.00050 1.87722 A127 1.87398 -0.00027 -0.00013 -0.00101 -0.00109 1.87289 A128 1.92308 -0.00024 0.00000 -0.00043 -0.00039 1.92268 A129 1.97199 0.00003 -0.00007 -0.00262 -0.00277 1.96922 A130 1.85028 0.00008 0.00001 0.00119 0.00122 1.85150 A131 1.80724 0.00022 -0.00004 0.00379 0.00377 1.81100 A132 1.95632 -0.00014 0.00003 -0.00111 -0.00109 1.95523 A133 1.95758 0.00004 0.00007 -0.00096 -0.00087 1.95671 A134 1.91840 -0.00021 0.00007 0.00170 0.00171 1.92010 A135 1.88493 -0.00049 -0.00007 -0.00369 -0.00376 1.88117 A136 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0.00580 -3.09012 D200 -3.04582 -0.00037 0.00005 -0.00857 -0.00854 -3.05436 D201 0.07282 -0.00051 0.00002 -0.01154 -0.01154 0.06128 D202 -0.95820 -0.00034 0.00002 -0.01045 -0.01043 -0.96863 D203 2.16044 -0.00048 0.00000 -0.01343 -0.01343 2.14701 D204 1.09737 -0.00045 -0.00010 -0.01489 -0.01496 1.08240 D205 -2.06718 -0.00059 -0.00012 -0.01786 -0.01796 -2.08514 D206 2.90774 0.00112 0.00000 0.02084 0.02083 2.92857 D207 0.84012 0.00110 -0.00009 0.02289 0.02281 0.86293 D208 -1.17267 0.00080 -0.00003 0.02149 0.02146 -1.15121 D209 0.89574 0.00098 0.00010 0.01799 0.01807 0.91381 D210 -1.17189 0.00096 0.00001 0.02004 0.02005 -1.15183 D211 3.09851 0.00066 0.00007 0.01864 0.01871 3.11721 D212 -1.25507 0.00086 0.00005 0.01999 0.02003 -1.23504 D213 2.96050 0.00084 -0.00004 0.02203 0.02201 2.98250 D214 0.94770 0.00054 0.00002 0.02063 0.02066 0.96837 D215 -0.95676 -0.00104 0.00004 -0.02177 -0.02171 -0.97847 D216 -3.03705 -0.00090 0.00010 -0.02226 -0.02214 -3.05919 D217 1.13340 -0.00089 0.00005 -0.02277 -0.02271 1.11068 D218 -2.84411 -0.00044 0.00000 -0.01169 -0.01173 -2.85584 D219 -0.74524 -0.00077 0.00003 -0.01209 -0.01205 -0.75729 D220 1.27922 -0.00055 0.00004 -0.00866 -0.00858 1.27064 D221 -0.92377 0.00071 -0.00011 0.01124 0.01121 -0.91256 D222 1.16205 0.00051 -0.00005 0.01720 0.01718 1.17923 D223 -3.06879 0.00111 0.00012 0.02323 0.02338 -3.04542 D224 1.13608 0.00021 -0.00011 0.00735 0.00728 1.14335 D225 -3.06129 0.00000 -0.00004 0.01331 0.01325 -3.04804 D226 -1.00895 0.00060 0.00012 0.01934 0.01945 -0.98950 D227 -3.09796 0.00053 -0.00017 0.00953 0.00940 -3.08856 D228 -1.01214 0.00033 -0.00010 0.01548 0.01538 -0.99677 D229 1.04020 0.00093 0.00006 0.02152 0.02157 1.06178 D230 -1.02163 0.00144 -0.00010 0.02458 0.02449 -0.99713 D231 1.14540 0.00124 -0.00004 0.02678 0.02672 1.17212 D232 -3.05876 0.00163 -0.00003 0.02708 0.02706 -3.03170 D233 -1.09473 -0.00244 -0.00048 -0.03663 -0.03707 -1.13180 D234 0.99679 -0.00126 -0.00016 -0.02931 -0.02951 0.96728 D235 3.09717 0.00027 0.00003 -0.01579 -0.01575 3.08143 D236 3.10368 -0.00234 -0.00060 -0.04205 -0.04259 3.06109 D237 -1.08798 -0.00116 -0.00027 -0.03473 -0.03504 -1.12302 D238 1.01240 0.00037 -0.00008 -0.02122 -0.02127 0.99113 D239 1.07788 -0.00438 -0.00103 -0.05595 -0.05694 1.02093 D240 -3.11379 -0.00320 -0.00071 -0.04863 -0.04939 3.12001 D241 -1.01340 -0.00167 -0.00051 -0.03511 -0.03562 -1.04902 D242 0.87238 0.00011 -0.00025 0.00805 0.00781 0.88019 D243 -1.26933 0.00128 0.00002 0.01874 0.01878 -1.25055 D244 2.95487 0.00011 -0.00021 0.00963 0.00939 2.96426 D245 -3.12620 -0.00008 -0.00001 -0.00165 -0.00166 -3.12785 D246 0.03820 0.00006 0.00001 0.00128 0.00129 0.03949 D247 1.03973 0.00013 0.00002 0.00129 0.00132 1.04105 D248 3.12583 0.00004 0.00000 0.00075 0.00076 3.12659 D249 -1.06949 -0.00005 -0.00003 0.00014 0.00012 -1.06937 Item Value Threshold Converged? Maximum Force 0.017381 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.881701 0.001800 NO RMS Displacement 0.207626 0.001200 NO Predicted change in Energy=-8.543541D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:02:17 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905600 -0.700718 2.606955 2 6 0 -3.926431 -0.869413 0.401302 3 6 0 -4.916121 0.154549 0.960702 4 6 0 -5.323973 -0.271195 2.374602 5 6 0 -4.074701 -0.430495 3.208436 6 1 0 -5.812053 0.157293 0.325451 7 1 0 -5.941315 0.527754 2.808474 8 1 0 -4.123469 -0.232034 4.269471 9 1 0 -4.379381 -1.845441 0.221831 10 8 0 -2.803065 -1.032227 1.282168 11 8 0 -3.300038 -0.373685 -0.759676 12 8 0 -4.307234 1.436641 1.048120 13 1 0 -4.185654 1.781834 0.149267 14 8 0 -6.077149 -1.471138 2.200073 15 1 0 -6.329016 -1.810046 3.073059 16 6 0 -1.503622 -0.691060 3.174186 17 8 0 -1.155505 0.152020 4.175481 18 8 0 -0.622736 -1.337296 2.651437 19 6 0 -2.043287 0.957202 4.964947 20 1 0 -2.677212 0.341865 5.607398 21 1 0 -1.385336 1.557030 5.594922 22 1 0 -2.661433 1.607986 4.339061 23 6 0 -2.853516 0.243256 -2.945310 24 6 0 -1.021596 -1.078730 -2.024221 25 6 0 -1.641087 -2.355286 -2.587912 26 6 0 -3.195677 -2.184375 -2.520798 27 6 0 -3.649844 -0.765939 -2.094528 28 1 0 -3.053379 0.064632 -4.007963 29 1 0 -1.362119 -3.168788 -1.901818 30 1 0 -3.556280 -2.321503 -3.551236 31 1 0 -4.730296 -0.672349 -2.252974 32 1 0 -1.340652 -1.066257 -0.984255 33 8 0 -1.462612 0.108896 -2.687243 34 8 0 0.362249 -0.967364 -1.942634 35 8 0 -1.271346 -2.656940 -3.917241 36 1 0 -0.331610 -2.927822 -3.891214 37 8 0 -3.826793 -3.090188 -1.630796 38 1 0 -3.679568 -3.994267 -1.950710 39 6 0 -3.240360 1.678233 -2.583391 40 8 0 -4.264994 2.088094 -3.329067 41 8 0 -2.715670 2.343386 -1.704675 42 6 0 1.885457 0.624260 -2.831495 43 6 0 2.743564 -0.553371 -0.870391 44 6 0 3.265904 -1.584372 -1.889998 45 6 0 2.295857 -1.787031 -3.093362 46 6 0 1.192701 -0.726524 -3.088706 47 1 0 2.765258 0.721046 -3.487050 48 1 0 3.357292 -2.531168 -1.339655 49 1 0 2.897373 -1.654637 -4.002541 50 1 0 0.616555 -0.705553 -4.015033 51 1 0 1.899860 -0.979559 -0.324550 52 8 0 2.308774 0.688930 -1.473410 53 8 0 3.745945 -0.185449 0.029111 54 8 0 4.505309 -1.164464 -2.429440 55 1 0 5.105516 -1.036462 -1.675409 56 8 0 1.638666 -3.054658 -3.104850 57 1 0 2.300938 -3.752926 -3.228695 58 6 0 0.977525 1.801920 -3.185029 59 8 0 0.978665 2.773034 -2.242628 60 8 0 0.348434 1.851810 -4.214259 61 6 0 0.197296 3.946225 -2.569570 62 1 0 0.678884 4.501253 -3.378161 63 1 0 -0.810966 3.659271 -2.875427 64 1 0 0.179705 4.547750 -1.660353 65 6 0 4.475756 -0.598662 2.318808 66 6 0 5.353501 1.619268 2.459742 67 6 0 4.207771 2.200286 1.604038 68 6 0 2.961606 1.306426 1.716339 69 6 0 3.339079 -0.150583 1.402559 70 1 0 4.116154 -0.553816 3.357633 71 1 0 4.540454 2.208708 0.561314 72 1 0 2.564641 1.367362 2.735711 73 1 0 2.459982 -0.791389 1.544488 74 1 0 6.296181 2.119772 2.217799 75 8 0 5.614510 0.251106 2.176043 76 8 0 4.977902 1.820261 3.803573 77 1 0 5.760432 1.714012 4.366877 78 8 0 3.965118 3.548756 1.943386 79 1 0 3.766843 3.565632 2.894676 80 8 0 1.916245 1.738413 0.839959 81 1 0 2.335873 1.834977 -0.036236 82 6 0 4.941375 -2.032898 2.052707 83 8 0 5.858151 -2.399159 2.954060 84 8 0 4.521196 -2.751059 1.168953 85 6 0 6.394726 -3.728704 2.805020 86 1 0 6.874615 -3.837299 1.829388 87 1 0 7.124695 -3.838797 3.606164 88 1 0 5.599549 -4.472054 2.901858 89 6 0 -4.757387 3.426044 -3.092982 90 1 0 -3.957276 4.151920 -3.252395 91 1 0 -5.558842 3.570004 -3.815745 92 1 0 -5.138822 3.518612 -2.072884 93 19 0 -0.477124 1.347546 0.045302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0689258 0.0399365 0.0348226 Leave Link 202 at Thu Oct 23 12:02:17 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9341.8987201782 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= 93 NActive= 93 NUniq= 93 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 Oct 23 12:02:17 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= 883 RedAO= T EigKep= 9.58D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 825 830 831 831 831 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:02:20 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:02:20 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.014542 -0.010636 -0.028260 Rot= 0.999998 0.001842 -0.000131 0.000105 Ang= 0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.82796166814 Leave Link 401 at Thu Oct 23 12:02:40 2014, MaxMem= 1048576000 cpu: 155.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 760000000 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= -3495.95633121205 DIIS: error= 4.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.95633121205 IErMin= 1 ErrMin= 4.41D-03 ErrMax= 4.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-02 BMatP= 6.01D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 GapD= 0.901 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.46D-04 MaxDP=2.43D-02 OVMax= 3.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.46D-04 CP: 9.99D-01 E= -3496.06211510921 Delta-E= -0.105783897161 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06211510921 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 6.01D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: -0.426D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.421D-01 0.104D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=9.93D-05 MaxDP=7.71D-03 DE=-1.06D-01 OVMax= 1.44D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.53D-05 CP: 9.99D-01 1.06D+00 E= -3496.06124936612 Delta-E= 0.000865743090 Rises=F Damp=F DIIS: error= 2.70D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06211510921 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 1.44D-03 IDIUse=3 WtCom= 1.61D-01 WtEn= 8.39D-01 Coeff-Com: -0.461D-01 0.664D+00 0.382D+00 Coeff-En: 0.000D+00 0.617D+00 0.383D+00 Coeff: -0.745D-02 0.625D+00 0.383D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.36D-05 MaxDP=6.29D-03 DE= 8.66D-04 OVMax= 1.19D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.77D-05 CP: 9.99D-01 1.08D+00 4.03D-01 E= -3496.06368503172 Delta-E= -0.002435665599 Rises=F Damp=F DIIS: error= 6.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06368503172 IErMin= 4 ErrMin= 6.72D-04 ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 Coeff-Com: -0.207D-01 0.247D+00 0.232D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.569D-02 0.994D+00 Coeff: -0.206D-01 0.245D+00 0.231D+00 0.544D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=2.39D-03 DE=-2.44D-03 OVMax= 3.20D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 9.99D-01 1.08D+00 4.69D-01 6.47D-01 E= -3496.06381430148 Delta-E= -0.000129269758 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06381430148 IErMin= 5 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.596D-02 0.550D-01 0.893D-01 0.358D+00 0.504D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.135D+00 0.865D+00 Coeff: -0.596D-02 0.549D-01 0.892D-01 0.357D+00 0.505D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=7.31D-04 DE=-1.29D-04 OVMax= 8.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 9.99D-01 1.08D+00 4.75D-01 7.46D-01 6.41D-01 E= -3496.06383931888 Delta-E= -0.000025017394 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06383931888 IErMin= 6 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-03 0.312D-02 0.201D-01 0.113D+00 0.224D+00 0.641D+00 Coeff: -0.910D-03 0.312D-02 0.201D-01 0.113D+00 0.224D+00 0.641D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.69D-04 DE=-2.50D-05 OVMax= 3.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 9.99D-01 1.08D+00 4.79D-01 7.57D-01 6.77D-01 CP: 7.41D-01 E= -3496.06383998118 Delta-E= -0.000000662307 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06383998118 IErMin= 7 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.576D-02 0.386D-03 0.219D-01 0.719D-01 0.401D+00 Coeff-Com: 0.511D+00 Coeff: 0.240D-03-0.576D-02 0.386D-03 0.219D-01 0.719D-01 0.401D+00 Coeff: 0.511D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.24D-07 MaxDP=7.92D-05 DE=-6.62D-07 OVMax= 1.87D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 9.99D-01 1.08D+00 4.79D-01 7.60D-01 6.83D-01 CP: 8.16D-01 5.93D-01 E= -3496.06384022744 Delta-E= -0.000000246257 Rises=F Damp=F DIIS: error= 6.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06384022744 IErMin= 8 ErrMin= 6.48D-06 ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.404D-02-0.187D-02 0.199D-02 0.220D-01 0.187D+00 Coeff-Com: 0.327D+00 0.467D+00 Coeff: 0.247D-03-0.404D-02-0.187D-02 0.199D-02 0.220D-01 0.187D+00 Coeff: 0.327D+00 0.467D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=2.96D-05 DE=-2.46D-07 OVMax= 5.94D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 9.99D-01 1.08D+00 4.79D-01 7.60D-01 6.88D-01 CP: 8.29D-01 6.64D-01 6.53D-01 E= -3496.06384026363 Delta-E= -0.000000036191 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06384026363 IErMin= 9 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-04-0.105D-02-0.103D-02-0.289D-02-0.159D-02 0.261D-01 Coeff-Com: 0.811D-01 0.242D+00 0.657D+00 Coeff: 0.832D-04-0.105D-02-0.103D-02-0.289D-02-0.159D-02 0.261D-01 Coeff: 0.811D-01 0.242D+00 0.657D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=8.07D-06 DE=-3.62D-08 OVMax= 1.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.15D-08 CP: 9.99D-01 1.08D+00 4.79D-01 7.61D-01 6.88D-01 CP: 8.35D-01 6.77D-01 7.28D-01 8.50D-01 E= -3496.06384026677 Delta-E= -0.000000003136 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06384026677 IErMin=10 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-04-0.762D-04-0.347D-03-0.188D-02-0.370D-02-0.900D-02 Coeff-Com: 0.428D-02 0.781D-01 0.380D+00 0.553D+00 Coeff: 0.162D-04-0.762D-04-0.347D-03-0.188D-02-0.370D-02-0.900D-02 Coeff: 0.428D-02 0.781D-01 0.380D+00 0.553D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=3.14D-06 DE=-3.14D-09 OVMax= 4.71D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 9.99D-01 1.08D+00 4.79D-01 7.61D-01 6.88D-01 CP: 8.36D-01 6.83D-01 7.50D-01 9.13D-01 7.02D-01 E= -3496.06384026729 Delta-E= -0.000000000526 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06384026729 IErMin=11 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-11 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-05 0.102D-03-0.590D-04-0.694D-03-0.190D-02-0.862D-02 Coeff-Com: -0.853D-02 0.117D-01 0.125D+00 0.306D+00 0.577D+00 Coeff: -0.200D-05 0.102D-03-0.590D-04-0.694D-03-0.190D-02-0.862D-02 Coeff: -0.853D-02 0.117D-01 0.125D+00 0.306D+00 0.577D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.31D-06 DE=-5.26D-10 OVMax= 2.95D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.21D-09 CP: 9.99D-01 1.08D+00 4.79D-01 7.61D-01 6.89D-01 CP: 8.36D-01 6.85D-01 7.55D-01 9.33D-01 7.54D-01 CP: 6.69D-01 E= -3496.06384026713 Delta-E= 0.000000000164 Rises=F Damp=F DIIS: error= 8.67D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.06384026729 IErMin=12 ErrMin= 8.67D-08 ErrMax= 8.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 7.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-05 0.756D-04 0.797D-05-0.193D-03-0.713D-03-0.427D-02 Coeff-Com: -0.602D-02-0.279D-02 0.289D-01 0.121D+00 0.366D+00 0.498D+00 Coeff: -0.341D-05 0.756D-04 0.797D-05-0.193D-03-0.713D-03-0.427D-02 Coeff: -0.602D-02-0.279D-02 0.289D-01 0.121D+00 0.366D+00 0.498D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=6.06D-07 DE= 1.64D-10 OVMax= 1.29D-06 SCF Done: E(RB3LYP) = -3496.06384027 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0075 KE= 3.470114399370D+03 PE=-2.685604900024D+04 EE= 1.054797204042D+04 Leave Link 502 at Thu Oct 23 12:08:40 2014, MaxMem= 1048576000 cpu: 2871.0 (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 Oct 23 12:08:41 2014, MaxMem= 1048576000 cpu: 5.1 (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 Oct 23 12:08:41 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 Oct 23 12:10:12 2014, MaxMem= 1048576000 cpu: 727.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.84820214D+00 5.27328379D-01 1.00575903D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288233 -0.003332065 -0.000100138 2 6 0.001969266 -0.004692230 0.001809851 3 6 0.001415205 -0.000188006 -0.000964771 4 6 0.000343083 -0.000506769 -0.000236841 5 6 -0.000095492 0.001724113 -0.000417364 6 1 -0.000005296 0.001263599 0.000056329 7 1 -0.000265938 -0.000228336 -0.000128998 8 1 -0.000447339 -0.000358059 -0.000906017 9 1 -0.000965656 0.000651433 0.001708382 10 8 0.001251068 0.003975336 -0.000973654 11 8 -0.005334333 0.003666710 -0.002198538 12 8 -0.003070881 0.001367866 0.001085419 13 1 0.001885398 -0.001610297 -0.000433096 14 8 -0.000451367 0.000371090 0.000006951 15 1 0.000289581 -0.000348459 0.000251777 16 6 -0.000041076 0.004070500 0.002060894 17 8 -0.001906006 -0.004700823 0.001274059 18 8 0.001526972 0.000182387 -0.002593664 19 6 0.000445352 0.002225176 -0.000857496 20 1 0.000741434 -0.000900714 0.000821578 21 1 -0.000093502 0.000514477 -0.000433596 22 1 0.000249015 -0.000392081 0.000150363 23 6 0.002501722 -0.002003874 -0.000401374 24 6 0.001762417 0.001846813 0.001352179 25 6 -0.001393209 0.000765627 -0.000279463 26 6 -0.001032564 -0.000391408 0.001011056 27 6 0.003054270 -0.001564288 0.000681301 28 1 -0.000649237 0.001047000 0.000026888 29 1 0.000162297 0.000422874 0.000122641 30 1 -0.000405181 -0.000148098 0.000067585 31 1 0.000269908 0.000200402 -0.001557537 32 1 0.001569224 0.000637063 0.003349161 33 8 -0.002662783 0.000479288 0.001481618 34 8 -0.002290713 -0.005970551 -0.000891096 35 8 0.002611497 0.001408956 0.000035903 36 1 -0.000553228 -0.001074505 -0.000156075 37 8 0.000729374 0.000262288 -0.000513669 38 1 -0.000051796 -0.000350998 -0.000076564 39 6 -0.002248283 0.000072910 -0.000516887 40 8 0.001087721 -0.000915817 0.000481076 41 8 0.000152953 0.000273652 -0.000575558 42 6 0.001548377 0.003365428 -0.001986593 43 6 0.000468777 0.003049883 0.002449458 44 6 -0.001088619 0.001786897 0.000191401 45 6 -0.003364929 -0.001912639 -0.000284274 46 6 0.003425186 0.002478579 0.000263468 47 1 -0.001301528 -0.001844819 -0.001101512 48 1 0.001116872 -0.000079787 0.000187233 49 1 0.000115918 0.000026520 0.000146675 50 1 0.000157929 -0.000695904 0.000433865 51 1 0.000430206 -0.000870002 -0.001481558 52 8 0.000113495 -0.004522393 -0.010559849 53 8 0.003604482 -0.011942835 -0.001919476 54 8 0.000416829 -0.001234923 -0.000457169 55 1 0.000357207 0.001401587 0.000300059 56 8 -0.000958336 0.001724890 0.000630172 57 1 0.000273346 0.000222594 -0.000432174 58 6 -0.001601088 0.000021248 0.000960928 59 8 -0.002328979 -0.002288834 0.000907798 60 8 0.003638375 0.001951625 -0.001541608 61 6 -0.000229716 0.002076417 -0.002115833 62 1 0.000458831 -0.000467653 0.000027783 63 1 0.001110826 0.000397529 0.001425104 64 1 0.000180155 -0.000118880 -0.000024961 65 6 0.000604494 0.000862398 -0.000901193 66 6 0.000660144 -0.002796902 -0.001256113 67 6 0.001698091 0.000723363 0.001161813 68 6 -0.001342828 0.001579821 0.004770485 69 6 -0.001649414 0.005272826 0.001808361 70 1 -0.000677596 -0.000307541 -0.000469360 71 1 0.000074118 -0.000797280 0.000241038 72 1 -0.000926283 0.000107472 -0.000414627 73 1 0.001682478 -0.001264359 0.001765445 74 1 -0.000350491 0.001332818 0.001285735 75 8 0.000027522 0.001805150 -0.001435612 76 8 -0.000927462 0.001304061 0.000548065 77 1 0.000132457 -0.000948766 0.000165698 78 8 -0.002195001 -0.000332806 -0.000786858 79 1 0.002098248 0.000099942 0.000923267 80 8 0.008204909 0.004874442 0.011789081 81 1 -0.004673898 -0.000044828 -0.003410056 82 6 0.000243350 -0.001112110 -0.001145472 83 8 0.000350450 0.001289007 0.000069444 84 8 -0.000970484 0.000577436 0.000360960 85 6 0.000188636 -0.000857385 -0.000211980 86 1 -0.000116164 0.000103154 0.000023108 87 1 -0.000081979 0.000213660 0.000055562 88 1 -0.000040804 0.000123528 -0.000079632 89 6 -0.000612911 0.000986078 0.000257639 90 1 -0.000088380 -0.000062707 -0.000007947 91 1 0.000115177 -0.000141511 -0.000028927 92 1 0.000071384 -0.000161316 -0.000017168 93 19 -0.007807023 -0.002704352 -0.003702312 ------------------------------------------------------------------- Cartesian Forces: Max 0.011942835 RMS 0.002093858 Leave Link 716 at Thu Oct 23 12:10:12 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 0.049598013 RMS 0.004624891 Search for a local minimum. Step number 9 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46249D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 6 8 9 DE= -1.91D-03 DEPred=-8.54D-03 R= 2.23D-01 Trust test= 2.23D-01 RLast= 4.03D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00296 0.00304 0.00313 0.00327 Eigenvalues --- 0.00348 0.00500 0.00575 0.00598 0.00698 Eigenvalues --- 0.00746 0.00798 0.00799 0.00808 0.00872 Eigenvalues --- 0.00884 0.01028 0.01063 0.01166 0.01264 Eigenvalues --- 0.01278 0.01315 0.01419 0.01482 0.01489 Eigenvalues --- 0.01495 0.01499 0.01510 0.01512 0.01539 Eigenvalues --- 0.01571 0.01581 0.01595 0.01619 0.01627 Eigenvalues --- 0.01639 0.01685 0.01708 0.01806 0.01995 Eigenvalues --- 0.02068 0.02105 0.02225 0.02242 0.02305 Eigenvalues --- 0.02460 0.02823 0.02952 0.03029 0.03266 Eigenvalues --- 0.03287 0.03573 0.04291 0.04372 0.04423 Eigenvalues --- 0.04496 0.04530 0.04560 0.04578 0.04647 Eigenvalues --- 0.04776 0.04798 0.04831 0.04907 0.04955 Eigenvalues --- 0.05032 0.05073 0.05160 0.05275 0.05329 Eigenvalues --- 0.05389 0.05427 0.05531 0.05737 0.05819 Eigenvalues --- 0.05966 0.06096 0.06228 0.06380 0.06486 Eigenvalues --- 0.06520 0.06599 0.06743 0.06900 0.06948 Eigenvalues --- 0.06978 0.07024 0.07130 0.07168 0.07213 Eigenvalues --- 0.07232 0.07352 0.07541 0.08027 0.08198 Eigenvalues --- 0.08387 0.09127 0.09220 0.09651 0.09943 Eigenvalues --- 0.10053 0.10157 0.10319 0.10327 0.10338 Eigenvalues --- 0.10543 0.10764 0.10769 0.10787 0.10835 Eigenvalues --- 0.11001 0.11600 0.11778 0.12101 0.12535 Eigenvalues --- 0.14408 0.14665 0.14923 0.14976 0.15552 Eigenvalues --- 0.15770 0.15944 0.15961 0.15999 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 0.16005 0.16027 Eigenvalues --- 0.16149 0.16220 0.16609 0.16737 0.16956 Eigenvalues --- 0.17159 0.17743 0.18335 0.18782 0.18890 Eigenvalues --- 0.19036 0.19241 0.19607 0.19706 0.19889 Eigenvalues --- 0.20188 0.20399 0.21071 0.21213 0.22425 Eigenvalues --- 0.23363 0.24079 0.24536 0.24608 0.24668 Eigenvalues --- 0.24944 0.24982 0.24991 0.24994 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25146 0.25481 0.25568 0.25787 0.25839 Eigenvalues --- 0.26039 0.26188 0.26283 0.26582 0.26717 Eigenvalues --- 0.26839 0.27093 0.27189 0.29071 0.29207 Eigenvalues --- 0.29385 0.29840 0.30479 0.31064 0.31143 Eigenvalues --- 0.31293 0.31459 0.31502 0.31562 0.31587 Eigenvalues --- 0.31620 0.31681 0.31730 0.31841 0.31915 Eigenvalues --- 0.31944 0.31954 0.32004 0.32097 0.32227 Eigenvalues --- 0.32354 0.33521 0.33650 0.33891 0.33995 Eigenvalues --- 0.34220 0.34227 0.34239 0.34242 0.34247 Eigenvalues --- 0.34340 0.34417 0.34451 0.34464 0.35879 Eigenvalues --- 0.38893 0.39036 0.39743 0.39889 0.40572 Eigenvalues --- 0.40816 0.40894 0.41094 0.41537 0.42204 Eigenvalues --- 0.42519 0.43042 0.43142 0.43276 0.43366 Eigenvalues --- 0.43733 0.43967 0.44101 0.44294 0.44408 Eigenvalues --- 0.44768 0.44969 0.45597 0.45801 0.46359 Eigenvalues --- 0.47465 0.48386 0.49637 0.51990 0.52539 Eigenvalues --- 0.53162 0.54276 0.55153 0.56161 0.56804 Eigenvalues --- 0.57498 0.57771 0.57992 0.58042 0.58084 Eigenvalues --- 0.58135 0.58189 0.70888 0.96207 0.97493 Eigenvalues --- 0.98796 0.99194 2.41788 RFO step: Lambda=-1.58213834D-02 EMin= 2.57593109D-03 Quartic linear search produced a step of -0.36717. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.09164813 RMS(Int)= 0.00126700 Iteration 2 RMS(Cart)= 0.00270102 RMS(Int)= 0.00002317 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00002312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002312 ITry= 1 IFail=0 DXMaxC= 4.44D-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 2.53646 0.00063 0.00021 0.00033 0.00055 2.53701 R2 2.58794 -0.00128 0.00037 -0.00061 -0.00023 2.58771 R3 2.85804 0.00103 0.00079 0.00113 0.00191 2.85996 R4 2.89129 -0.00057 -0.00027 -0.00051 -0.00079 2.89050 R5 2.06145 -0.00046 -0.00050 0.00094 0.00044 2.06189 R6 2.71515 -0.00105 0.00049 -0.00159 -0.00111 2.71405 R7 2.66310 0.00023 -0.00099 0.00224 0.00126 2.66435 R8 2.89487 0.00012 -0.00159 0.00356 0.00196 2.89683 R9 2.07547 -0.00003 -0.00067 0.00155 0.00088 2.07635 R10 2.68723 -0.00069 0.00057 -0.00140 -0.00083 2.68640 R11 2.85426 0.00058 -0.00024 0.00096 0.00072 2.85498 R12 2.07670 -0.00007 -0.00063 0.00139 0.00076 2.07746 R13 2.69748 0.00004 0.00043 -0.00104 -0.00062 2.69686 R14 2.04192 -0.00094 -0.00089 0.00097 0.00008 2.04200 R15 2.71099 -0.00090 0.00071 -0.00119 -0.00048 2.71051 R16 1.83399 0.00006 0.00053 -0.00099 -0.00045 1.83353 R17 1.83255 0.00028 0.00051 -0.00100 -0.00049 1.83206 R18 2.55956 -0.00148 0.00074 -0.00340 -0.00266 2.55690 R19 2.28871 0.00214 -0.00118 0.00287 0.00169 2.29041 R20 2.71209 -0.00021 0.00036 -0.00038 -0.00003 2.71206 R21 2.06426 0.00056 -0.00073 0.00166 0.00093 2.06518 R22 2.06107 -0.00003 -0.00007 0.00010 0.00003 2.06110 R23 2.06781 -0.00046 0.00003 -0.00055 -0.00052 2.06729 R24 2.91315 -0.00112 0.00075 -0.00149 -0.00075 2.91240 R25 2.07102 -0.00008 -0.00067 0.00160 0.00093 2.07195 R26 2.68532 0.00148 0.00154 -0.00175 -0.00022 2.68510 R27 2.89060 0.00035 -0.00021 0.00192 0.00171 2.89231 R28 2.88523 -0.00179 -0.00043 0.00099 0.00057 2.88580 R29 2.05579 0.00147 -0.00328 0.00807 0.00479 2.06058 R30 2.70207 0.00224 0.00047 0.00110 0.00156 2.70364 R31 2.62807 0.00611 0.00171 -0.00310 -0.00139 2.62668 R32 2.95817 -0.00105 0.00051 -0.00181 -0.00130 2.95687 R33 2.07899 -0.00020 -0.00081 0.00174 0.00094 2.07992 R34 2.66901 0.00058 0.00024 -0.00092 -0.00068 2.66833 R35 2.92751 -0.00031 -0.00087 0.00114 0.00027 2.92778 R36 2.07925 0.00009 -0.00079 0.00197 0.00118 2.08043 R37 2.67975 -0.00062 0.00056 -0.00155 -0.00098 2.67877 R38 2.07116 -0.00002 -0.00055 0.00134 0.00079 2.07195 R39 5.22061 -0.00618 0.02919 -0.10434 -0.07515 5.14546 R40 2.71301 0.00502 -0.00049 0.00453 0.00404 2.71705 R41 1.84880 -0.00024 -0.00035 0.00066 0.00032 1.84912 R42 1.83350 0.00035 0.00048 -0.00095 -0.00046 1.83304 R43 2.51688 -0.00092 -0.00042 -0.00016 -0.00058 2.51630 R44 2.30661 -0.00020 -0.00023 0.00055 0.00032 2.30693 R45 2.73083 0.00079 0.00025 0.00086 0.00111 2.73195 R46 2.90962 0.00577 -0.00065 0.00384 0.00319 2.91281 R47 2.08142 -0.00055 -0.00009 -0.00011 -0.00021 2.08121 R48 2.69097 0.00744 0.00252 -0.00456 -0.00204 2.68893 R49 2.88838 0.00059 0.00023 -0.00015 0.00008 2.88846 R50 2.91251 -0.00166 -0.00192 0.00423 0.00232 2.91483 R51 2.06267 -0.00074 -0.00139 0.00283 0.00145 2.06412 R52 2.73585 0.00644 0.00300 -0.00467 -0.00166 2.73420 R53 2.63834 0.01233 0.00224 -0.00219 0.00006 2.63840 R54 2.94588 -0.00150 -0.00133 0.00223 0.00090 2.94678 R55 2.07668 0.00025 -0.00080 0.00228 0.00148 2.07816 R56 2.67478 0.00079 0.00024 -0.00001 0.00023 2.67501 R57 2.89174 -0.00375 -0.00100 0.00068 -0.00032 2.89143 R58 2.07522 -0.00005 -0.00060 0.00141 0.00081 2.07603 R59 2.69835 -0.00142 0.00028 -0.00134 -0.00106 2.69729 R60 2.06185 -0.00046 -0.00008 -0.00010 -0.00018 2.06167 R61 2.70773 0.01393 0.00290 0.00244 0.00534 2.71307 R62 1.83721 0.00064 0.00035 -0.00049 -0.00014 1.83707 R63 1.83364 0.00008 0.00049 -0.00095 -0.00046 1.83317 R64 2.55720 -0.00011 0.00027 -0.00214 -0.00186 2.55533 R65 2.28146 -0.00050 -0.00034 0.00092 0.00058 2.28204 R66 2.73443 0.00088 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-0.01322 1.09746 D218 -2.85584 -0.00016 0.00431 -0.01371 -0.00940 -2.86524 D219 -0.75729 -0.00074 0.00443 -0.01512 -0.01069 -0.76798 D220 1.27064 -0.00069 0.00315 -0.01009 -0.00694 1.26370 D221 -0.91256 0.00093 -0.00411 0.00620 0.00208 -0.91048 D222 1.17923 -0.00032 -0.00631 0.00343 -0.00287 1.17636 D223 -3.04542 -0.00549 -0.00858 -0.00632 -0.01489 -3.06031 D224 1.14335 0.00221 -0.00267 0.00536 0.00269 1.14605 D225 -3.04804 0.00096 -0.00487 0.00260 -0.00226 -3.05030 D226 -0.98950 -0.00421 -0.00714 -0.00715 -0.01428 -1.00378 D227 -3.08856 0.00227 -0.00345 0.00911 0.00565 -3.08291 D228 -0.99677 0.00102 -0.00565 0.00634 0.00070 -0.99607 D229 1.06178 -0.00415 -0.00792 -0.00341 -0.01132 1.05045 D230 -0.99713 0.00100 -0.00899 0.03241 0.02340 -0.97373 D231 1.17212 0.00198 -0.00981 0.03034 0.02054 1.19266 D232 -3.03170 0.00095 -0.00994 0.03119 0.02126 -3.01044 D233 -1.13180 0.00911 0.01361 -0.00481 0.00883 -1.12297 D234 0.96728 -0.00091 0.01084 -0.01492 -0.00408 0.96320 D235 3.08143 -0.00313 0.00578 -0.01431 -0.00861 3.07282 D236 3.06109 0.00846 0.01564 -0.00146 0.01422 3.07531 D237 -1.12302 -0.00155 0.01286 -0.01158 0.00131 -1.12171 D238 0.99113 -0.00378 0.00781 -0.01096 -0.00322 0.98790 D239 1.02093 0.00918 0.02091 -0.00287 0.01811 1.03904 D240 3.12001 -0.00083 0.01813 -0.01298 0.00520 3.12521 D241 -1.04902 -0.00305 0.01308 -0.01237 0.00066 -1.04836 D242 0.88019 0.00237 -0.00287 0.02603 0.02316 0.90335 D243 -1.25055 0.00050 -0.00690 0.02056 0.01363 -1.23692 D244 2.96426 0.00029 -0.00345 0.01774 0.01432 2.97858 D245 -3.12785 -0.00001 0.00061 -0.00159 -0.00099 -3.12884 D246 0.03949 0.00001 -0.00047 0.00117 0.00069 0.04018 D247 1.04105 0.00001 -0.00048 0.00107 0.00059 1.04163 D248 3.12659 0.00002 -0.00028 0.00084 0.00056 3.12715 D249 -1.06937 0.00006 -0.00004 0.00061 0.00057 -1.06880 Item Value Threshold Converged? Maximum Force 0.049598 0.000450 NO RMS Force 0.004625 0.000300 NO Maximum Displacement 0.443951 0.001800 NO RMS Displacement 0.091517 0.001200 NO Predicted change in Energy=-7.408593D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:10:12 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960804 -0.631088 2.603305 2 6 0 -3.957889 -0.864615 0.393975 3 6 0 -5.003202 0.109643 0.939660 4 6 0 -5.398406 -0.336466 2.351998 5 6 0 -4.148446 -0.428382 3.195589 6 1 0 -5.892970 0.066110 0.296476 7 1 0 -6.062708 0.427133 2.781155 8 1 0 -4.217280 -0.235059 4.256505 9 1 0 -4.358658 -1.865960 0.229046 10 8 0 -2.829619 -0.951295 1.278394 11 8 0 -3.356502 -0.348912 -0.772321 12 8 0 -4.463055 1.421744 1.026412 13 1 0 -4.333434 1.756081 0.124841 14 8 0 -6.083516 -1.575617 2.173689 15 1 0 -6.318893 -1.928681 3.045379 16 6 0 -1.563658 -0.547431 3.179010 17 8 0 -1.275021 0.273124 4.215412 18 8 0 -0.641704 -1.113868 2.632959 19 6 0 -2.211910 0.976291 5.044559 20 1 0 -2.774990 0.287280 5.679007 21 1 0 -1.595089 1.612144 5.680811 22 1 0 -2.896362 1.588880 4.450409 23 6 0 -2.868201 0.242383 -2.947642 24 6 0 -1.038624 -1.066281 -1.994515 25 6 0 -1.647794 -2.346271 -2.562469 26 6 0 -3.203393 -2.185172 -2.512744 27 6 0 -3.675192 -0.766297 -2.107072 28 1 0 -3.051170 0.061753 -4.013501 29 1 0 -1.372637 -3.156477 -1.870168 30 1 0 -3.549583 -2.333171 -3.547279 31 1 0 -4.753060 -0.685219 -2.290881 32 1 0 -1.363022 -1.058568 -0.953502 33 8 0 -1.481717 0.118805 -2.662461 34 8 0 0.344282 -0.956374 -1.907710 35 8 0 -1.261780 -2.648762 -3.886588 36 1 0 -0.325375 -2.930322 -3.849790 37 8 0 -3.838606 -3.090310 -1.625807 38 1 0 -3.679737 -3.994882 -1.937918 39 6 0 -3.271519 1.676176 -2.595315 40 8 0 -4.290261 2.074968 -3.354394 41 8 0 -2.760269 2.350044 -1.715078 42 6 0 1.904150 0.602509 -2.828516 43 6 0 2.732594 -0.546688 -0.838533 44 6 0 3.237596 -1.605115 -1.840478 45 6 0 2.262687 -1.819846 -3.038426 46 6 0 1.180016 -0.738827 -3.057272 47 1 0 2.789996 0.655566 -3.480737 48 1 0 3.322799 -2.541525 -1.270174 49 1 0 2.867272 -1.717183 -3.949928 50 1 0 0.602582 -0.727986 -3.982860 51 1 0 1.879923 -0.946906 -0.285483 52 8 0 2.321237 0.688013 -1.470787 53 8 0 3.747404 -0.187446 0.050530 54 8 0 4.480043 -1.210606 -2.392276 55 1 0 5.080433 -1.061806 -1.642315 56 8 0 1.587243 -3.077136 -3.020843 57 1 0 2.238478 -3.787456 -3.132115 58 6 0 1.041767 1.803737 -3.215403 59 8 0 1.047485 2.779910 -2.279687 60 8 0 0.465776 1.876460 -4.274295 61 6 0 0.356330 3.996255 -2.651093 62 1 0 0.908889 4.509957 -3.441316 63 1 0 -0.653412 3.769713 -2.997815 64 1 0 0.337483 4.605361 -1.747181 65 6 0 4.553167 -0.597920 2.296228 66 6 0 5.439126 1.611686 2.441538 67 6 0 4.261311 2.213263 1.645920 68 6 0 3.016880 1.319863 1.793258 69 6 0 3.378056 -0.138199 1.437027 70 1 0 4.240083 -0.567983 3.350752 71 1 0 4.548844 2.241116 0.589887 72 1 0 2.667507 1.361754 2.831234 73 1 0 2.508448 -0.785046 1.610264 74 1 0 6.371839 2.122063 2.180118 75 8 0 5.686433 0.252410 2.114883 76 8 0 5.113486 1.777053 3.803668 77 1 0 5.914826 1.648964 4.334573 78 8 0 4.038978 3.554171 2.025597 79 1 0 3.901804 3.551320 2.987603 80 8 0 1.930518 1.782620 0.985253 81 1 0 2.286857 1.889459 0.082387 82 6 0 5.004538 -2.028931 1.987976 83 8 0 5.969647 -2.404563 2.833228 84 8 0 4.535332 -2.737372 1.121104 85 6 0 6.497451 -3.732523 2.640155 86 1 0 6.923143 -3.829314 1.638563 87 1 0 7.269583 -3.848730 3.399732 88 1 0 5.708439 -4.476922 2.772059 89 6 0 -4.802255 3.407397 -3.125271 90 1 0 -4.008904 4.142912 -3.273243 91 1 0 -5.594619 3.539439 -3.860152 92 1 0 -5.199174 3.493769 -2.110648 93 19 0 -0.606404 1.362337 0.036811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0687939 0.0392284 0.0342822 Leave Link 202 at Thu Oct 23 12:10:12 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9303.9796370849 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= 93 NActive= 93 NUniq= 93 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 Oct 23 12:10:12 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= 883 RedAO= T EigKep= 9.62D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 821 821 821 821 821 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:10:15 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:10:15 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.010308 0.015307 0.000427 Rot= 0.999999 0.000945 0.000000 0.000447 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.83400257096 Leave Link 401 at Thu Oct 23 12:10:35 2014, MaxMem= 1048576000 cpu: 155.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.03403845358 DIIS: error= 2.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03403845358 IErMin= 1 ErrMin= 2.83D-03 ErrMax= 2.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 1.94D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 GapD= 0.904 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.67D-04 MaxDP=1.98D-02 OVMax= 2.82D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.67D-04 CP: 1.00D+00 E= -3496.06937352399 Delta-E= -0.035335070412 Rises=F Damp=F DIIS: error= 3.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06937352399 IErMin= 2 ErrMin= 3.14D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-04 BMatP= 1.94D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: -0.358D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.357D-01 0.104D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.01D-05 MaxDP=6.21D-03 DE=-3.53D-02 OVMax= 1.26D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.91D-05 CP: 1.00D+00 1.04D+00 E= -3496.06898230374 Delta-E= 0.000391220246 Rises=F Damp=F DIIS: error= 7.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06937352399 IErMin= 2 ErrMin= 3.14D-04 ErrMax= 7.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 5.93D-04 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.475D-01 0.655D+00 0.392D+00 Coeff-En: 0.000D+00 0.623D+00 0.377D+00 Coeff: -0.127D-01 0.632D+00 0.381D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=4.76D-03 DE= 3.91D-04 OVMax= 1.07D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 9.99D-01 1.07D+00 4.30D-01 E= -3496.07003189452 Delta-E= -0.001049590779 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07003189452 IErMin= 4 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 5.93D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.213D-01 0.242D+00 0.204D+00 0.575D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.242D+00 0.204D+00 0.575D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.56D-03 DE=-1.05D-03 OVMax= 3.47D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.72D-06 CP: 9.99D-01 1.07D+00 4.77D-01 6.28D-01 E= -3496.07006057561 Delta-E= -0.000028681094 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07006057561 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 4.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.614D-02 0.540D-01 0.718D-01 0.398D+00 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.258D+00 0.742D+00 Coeff: -0.613D-02 0.539D-01 0.717D-01 0.398D+00 0.482D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=5.18D-04 DE=-2.87D-05 OVMax= 1.12D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 9.99D-01 1.08D+00 4.74D-01 7.58D-01 5.92D-01 E= -3496.07007284064 Delta-E= -0.000012265024 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07007284064 IErMin= 6 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.415D-02 0.167D-01 0.140D+00 0.231D+00 0.609D+00 Coeff: -0.111D-02 0.415D-02 0.167D-01 0.140D+00 0.231D+00 0.609D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.75D-04 DE=-1.23D-05 OVMax= 1.80D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.69D-07 CP: 9.99D-01 1.08D+00 4.78D-01 7.74D-01 6.20D-01 CP: 6.99D-01 E= -3496.07007313942 Delta-E= -0.000000298787 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07007313942 IErMin= 7 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.665D-02-0.461D-03 0.306D-01 0.801D-01 0.399D+00 Coeff-Com: 0.497D+00 Coeff: 0.274D-03-0.665D-02-0.461D-03 0.306D-01 0.801D-01 0.399D+00 Coeff: 0.497D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=6.94D-05 DE=-2.99D-07 OVMax= 1.07D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 9.99D-01 1.08D+00 4.79D-01 7.73D-01 6.31D-01 CP: 7.70D-01 5.68D-01 E= -3496.07007326086 Delta-E= -0.000000121432 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07007326086 IErMin= 8 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.455D-02-0.203D-02 0.366D-02 0.242D-01 0.175D+00 Coeff-Com: 0.303D+00 0.500D+00 Coeff: 0.278D-03-0.455D-02-0.203D-02 0.366D-02 0.242D-01 0.175D+00 Coeff: 0.303D+00 0.500D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=1.83D-05 DE=-1.21D-07 OVMax= 2.77D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 9.99D-01 1.08D+00 4.78D-01 7.74D-01 6.33D-01 CP: 7.85D-01 6.16D-01 6.55D-01 E= -3496.07007327398 Delta-E= -0.000000013126 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07007327398 IErMin= 9 ErrMin= 7.05D-07 ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-04-0.122D-02-0.860D-03-0.250D-02 0.519D-03 0.270D-01 Coeff-Com: 0.759D-01 0.242D+00 0.659D+00 Coeff: 0.927D-04-0.122D-02-0.860D-03-0.250D-02 0.519D-03 0.270D-01 Coeff: 0.759D-01 0.242D+00 0.659D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=4.77D-06 DE=-1.31D-08 OVMax= 5.62D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 9.99D-01 1.08D+00 4.79D-01 7.74D-01 6.34D-01 CP: 7.87D-01 6.30D-01 7.12D-01 7.89D-01 E= -3496.07007327420 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07007327420 IErMin=10 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-04-0.182D-03-0.243D-03-0.170D-02-0.220D-02-0.355D-02 Coeff-Com: 0.101D-01 0.822D-01 0.375D+00 0.541D+00 Coeff: 0.216D-04-0.182D-03-0.243D-03-0.170D-02-0.220D-02-0.355D-02 Coeff: 0.101D-01 0.822D-01 0.375D+00 0.541D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.17D-06 DE=-2.20D-10 OVMax= 2.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 9.99D-01 1.08D+00 4.79D-01 7.74D-01 6.34D-01 CP: 7.87D-01 6.32D-01 7.28D-01 8.43D-01 7.03D-01 E= -3496.07007327449 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07007327449 IErMin=11 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-05 0.467D-04-0.350D-04-0.667D-03-0.133D-02-0.527D-02 Coeff-Com: -0.352D-02 0.174D-01 0.135D+00 0.319D+00 0.539D+00 Coeff: 0.121D-05 0.467D-04-0.350D-04-0.667D-03-0.133D-02-0.527D-02 Coeff: -0.352D-02 0.174D-01 0.135D+00 0.319D+00 0.539D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.04D-09 MaxDP=8.76D-07 DE=-2.87D-10 OVMax= 1.46D-06 SCF Done: E(RB3LYP) = -3496.07007327 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0075 KE= 3.469985858220D+03 PE=-2.678031240366D+04 EE= 1.051027683508D+04 Leave Link 502 at Thu Oct 23 12:16:00 2014, MaxMem= 1048576000 cpu: 2593.4 (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 Oct 23 12:16:01 2014, MaxMem= 1048576000 cpu: 5.1 (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 Oct 23 12:16:01 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 Oct 23 12:17:31 2014, MaxMem= 1048576000 cpu: 716.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.05401841D+00 3.53477189D-01 1.06231835D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493275 -0.003483704 0.000517312 2 6 0.001326441 -0.004447122 0.001331930 3 6 0.000768116 -0.000402126 -0.000719032 4 6 0.000355769 0.000156447 -0.000456544 5 6 -0.000220165 0.001953594 -0.000386256 6 1 0.000072253 0.000844727 0.000339908 7 1 0.000081680 -0.000286259 -0.000210075 8 1 -0.000462457 -0.000596315 -0.001010288 9 1 -0.000652581 0.000832219 0.001350801 10 8 0.001067550 0.004031259 -0.001344349 11 8 -0.004756634 0.002532182 -0.001143153 12 8 -0.003022272 0.000775228 0.001050647 13 1 0.001940913 -0.001125329 -0.000320070 14 8 -0.000381945 0.000266663 -0.000229860 15 1 0.000136123 -0.000422300 0.000465040 16 6 -0.001200455 0.004188025 0.002855320 17 8 -0.001235187 -0.005343119 0.000510148 18 8 0.001678122 0.000881974 -0.002538209 19 6 0.000384753 0.002063910 -0.000762967 20 1 0.000443984 -0.000921310 0.000416003 21 1 -0.000164310 0.000446922 -0.000443895 22 1 0.000666494 -0.000014993 0.000244027 23 6 0.001442198 -0.001455476 -0.000943723 24 6 0.001627360 0.000256596 0.001507750 25 6 -0.001576174 0.000434080 0.000273504 26 6 -0.000817182 -0.000211825 0.000038292 27 6 0.003022567 -0.001837272 0.000480697 28 1 -0.000042451 0.000808817 0.000266117 29 1 0.000291395 0.000594852 -0.000266486 30 1 -0.000437904 0.000083006 0.000403171 31 1 0.000535899 0.000602255 -0.001234058 32 1 0.001526399 0.001218832 0.002068992 33 8 -0.001354144 0.001370777 0.001120022 34 8 -0.002390383 -0.002798108 -0.001063659 35 8 0.001964099 0.001333142 -0.000170166 36 1 -0.000417862 -0.001067112 0.000408168 37 8 0.000496826 0.000349642 0.000011533 38 1 -0.000054645 -0.000565416 -0.000204315 39 6 -0.001201614 0.001067187 -0.000577913 40 8 0.000800909 -0.001103344 0.000611667 41 8 0.000253667 0.000073206 -0.001151672 42 6 -0.000107881 0.001969360 0.000737564 43 6 -0.000048106 0.002869641 0.002218777 44 6 -0.001220040 0.000805227 0.000924422 45 6 -0.001524972 -0.000871961 -0.000539934 46 6 0.002825209 0.001233562 0.000160934 47 1 -0.001477232 -0.001533629 -0.001214447 48 1 0.000786450 0.000257356 -0.000443260 49 1 -0.000095439 -0.000255272 0.000245304 50 1 0.000239155 -0.000438743 0.000227942 51 1 0.000942444 -0.000733415 -0.000851194 52 8 -0.000313228 -0.001729295 -0.003019562 53 8 0.002048563 -0.006345385 -0.000809874 54 8 0.000458199 -0.001068231 -0.000708219 55 1 0.000284251 0.001304567 0.000512011 56 8 -0.001559054 0.001500988 0.000263236 57 1 0.000519040 0.000143424 -0.000397627 58 6 0.000837848 0.000706096 0.000141126 59 8 -0.003023453 -0.001610937 0.001554183 60 8 0.001665840 0.000426973 -0.000570285 61 6 0.000435587 0.000714662 -0.000961271 62 1 -0.000059410 -0.000384748 -0.000122566 63 1 0.000068107 0.000053178 0.000802781 64 1 0.000079423 0.000104190 -0.000116538 65 6 0.000564037 0.000303663 0.000285809 66 6 0.000379037 -0.002106925 -0.001412657 67 6 0.001461761 0.000034598 0.000713767 68 6 -0.000749612 -0.000185164 0.001237478 69 6 -0.001576530 0.003946060 0.000099255 70 1 -0.000290980 -0.000358462 -0.000489296 71 1 0.000173415 -0.000685010 0.000274590 72 1 -0.000858656 -0.000622943 -0.000877046 73 1 0.001099038 -0.000233685 0.001065126 74 1 -0.000466169 0.000823115 0.001049444 75 8 -0.000030493 0.001222073 -0.001212958 76 8 -0.001024597 0.001646988 0.000753727 77 1 0.000407466 -0.000849673 0.000309117 78 8 -0.001919537 -0.000190121 -0.000975791 79 1 0.001661886 0.000083721 0.000968462 80 8 0.001667170 0.001426399 0.002423549 81 1 -0.001719015 -0.000970017 -0.001965885 82 6 -0.000178527 -0.000481003 -0.000795703 83 8 0.000332174 0.000980635 -0.000173032 84 8 -0.000464268 -0.000170453 0.000875826 85 6 0.000007165 -0.000254395 -0.000068634 86 1 -0.000034903 0.000019477 0.000034356 87 1 0.000002688 -0.000065510 -0.000017402 88 1 0.000003626 0.000020632 -0.000039653 89 6 -0.000360587 0.000536147 0.000048326 90 1 -0.000049348 -0.000053563 0.000021727 91 1 0.000039360 0.000079009 0.000067432 92 1 0.000016749 -0.000037196 -0.000011692 93 19 -0.000842081 -0.002060417 -0.001316106 ------------------------------------------------------------------- Cartesian Forces: Max 0.006345385 RMS 0.001302360 Leave Link 716 at Thu Oct 23 12:17:31 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. Internal Forces: Max 0.005839991 RMS 0.000987680 Search for a local minimum. Step number 10 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .98768D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -6.23D-03 DEPred=-7.41D-03 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.1213D-01 7.7291D-01 Trust test= 8.41D-01 RLast= 2.58D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00297 0.00302 0.00313 0.00323 Eigenvalues --- 0.00370 0.00501 0.00547 0.00597 0.00615 Eigenvalues --- 0.00731 0.00798 0.00800 0.00813 0.00844 Eigenvalues --- 0.00900 0.00971 0.01050 0.01123 0.01267 Eigenvalues --- 0.01283 0.01330 0.01465 0.01482 0.01492 Eigenvalues --- 0.01495 0.01500 0.01510 0.01538 0.01563 Eigenvalues --- 0.01575 0.01594 0.01608 0.01617 0.01630 Eigenvalues --- 0.01649 0.01684 0.01708 0.01803 0.02023 Eigenvalues --- 0.02054 0.02225 0.02239 0.02305 0.02330 Eigenvalues --- 0.02535 0.02818 0.02942 0.03029 0.03260 Eigenvalues --- 0.03335 0.03537 0.04306 0.04387 0.04426 Eigenvalues --- 0.04501 0.04541 0.04571 0.04600 0.04697 Eigenvalues --- 0.04768 0.04808 0.04833 0.04902 0.04993 Eigenvalues --- 0.05055 0.05074 0.05189 0.05290 0.05350 Eigenvalues --- 0.05392 0.05455 0.05545 0.05745 0.05869 Eigenvalues --- 0.05974 0.06093 0.06235 0.06345 0.06473 Eigenvalues --- 0.06512 0.06595 0.06735 0.06876 0.06964 Eigenvalues --- 0.06993 0.07045 0.07142 0.07178 0.07235 Eigenvalues --- 0.07306 0.07377 0.07605 0.08015 0.08297 Eigenvalues --- 0.08387 0.09191 0.09388 0.09633 0.09900 Eigenvalues --- 0.10095 0.10300 0.10332 0.10341 0.10346 Eigenvalues --- 0.10571 0.10784 0.10784 0.10802 0.10846 Eigenvalues --- 0.10978 0.11578 0.11829 0.12283 0.12542 Eigenvalues --- 0.14445 0.14710 0.14921 0.14976 0.15621 Eigenvalues --- 0.15801 0.15935 0.15965 0.15999 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 0.16005 0.16025 0.16045 Eigenvalues --- 0.16167 0.16273 0.16626 0.16757 0.16977 Eigenvalues --- 0.17356 0.17850 0.18396 0.18884 0.18985 Eigenvalues --- 0.19091 0.19249 0.19695 0.19745 0.19888 Eigenvalues --- 0.20273 0.20362 0.20840 0.21336 0.22514 Eigenvalues --- 0.23503 0.24065 0.24370 0.24550 0.24625 Eigenvalues --- 0.24962 0.24989 0.24990 0.24995 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25094 Eigenvalues --- 0.25160 0.25486 0.25593 0.25818 0.26041 Eigenvalues --- 0.26168 0.26283 0.26447 0.26596 0.26827 Eigenvalues --- 0.27086 0.27170 0.28022 0.29078 0.29210 Eigenvalues --- 0.29435 0.29878 0.30722 0.31081 0.31143 Eigenvalues --- 0.31298 0.31459 0.31510 0.31561 0.31595 Eigenvalues --- 0.31620 0.31681 0.31730 0.31841 0.31917 Eigenvalues --- 0.31944 0.31955 0.32011 0.32098 0.32227 Eigenvalues --- 0.32347 0.33526 0.33670 0.33891 0.33998 Eigenvalues --- 0.34220 0.34227 0.34239 0.34242 0.34247 Eigenvalues --- 0.34340 0.34418 0.34451 0.34464 0.36257 Eigenvalues --- 0.38873 0.39332 0.39877 0.40019 0.40548 Eigenvalues --- 0.40869 0.40897 0.41128 0.41542 0.42241 Eigenvalues --- 0.42586 0.43032 0.43145 0.43297 0.43368 Eigenvalues --- 0.43734 0.44021 0.44115 0.44268 0.44408 Eigenvalues --- 0.44848 0.44979 0.45596 0.45796 0.46388 Eigenvalues --- 0.47571 0.48367 0.49506 0.51689 0.52538 Eigenvalues --- 0.53188 0.54344 0.55237 0.56245 0.56839 Eigenvalues --- 0.57612 0.57807 0.57998 0.58046 0.58087 Eigenvalues --- 0.58139 0.58197 0.79153 0.96267 0.97497 Eigenvalues --- 0.98787 0.99165 2.57199 RFO step: Lambda=-1.59643556D-02 EMin= 2.69754285D-03 Quartic linear search produced a step of 0.64978. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.20021984 RMS(Int)= 0.00997196 Iteration 2 RMS(Cart)= 0.03565862 RMS(Int)= 0.00037031 Iteration 3 RMS(Cart)= 0.00092324 RMS(Int)= 0.00010647 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00010647 ITry= 1 IFail=0 DXMaxC= 1.67D+00 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 2.53701 0.00072 0.00036 0.00176 0.00231 2.53932 R2 2.58771 -0.00089 -0.00015 -0.00261 -0.00274 2.58497 R3 2.85996 0.00072 0.00124 0.00471 0.00595 2.86591 R4 2.89050 -0.00051 -0.00051 -0.00372 -0.00436 2.88614 R5 2.06189 -0.00073 0.00028 -0.00244 -0.00216 2.05973 R6 2.71405 -0.00084 -0.00072 -0.00172 -0.00260 2.71144 R7 2.66435 -0.00008 0.00082 0.00387 0.00469 2.66905 R8 2.89683 -0.00042 0.00128 0.00175 0.00295 2.89978 R9 2.07635 -0.00029 0.00057 -0.00029 0.00028 2.07663 R10 2.68640 -0.00069 -0.00054 -0.00299 -0.00353 2.68287 R11 2.85498 0.00063 0.00047 0.00366 0.00430 2.85928 R12 2.07746 -0.00033 0.00049 -0.00068 -0.00019 2.07727 R13 2.69686 0.00023 -0.00040 0.00028 -0.00012 2.69674 R14 2.04200 -0.00107 0.00005 -0.00384 -0.00378 2.03822 R15 2.71051 -0.00047 -0.00031 -0.00167 -0.00198 2.70853 R16 1.83353 0.00017 -0.00029 0.00023 -0.00006 1.83348 R17 1.83206 0.00054 -0.00032 0.00108 0.00076 1.83282 R18 2.55690 -0.00230 -0.00173 -0.00864 -0.01037 2.54653 R19 2.29041 0.00201 0.00110 0.00590 0.00701 2.29741 R20 2.71206 -0.00042 -0.00002 0.00029 0.00027 2.71234 R21 2.06518 0.00060 0.00060 0.00310 0.00370 2.06889 R22 2.06110 -0.00009 0.00002 -0.00031 -0.00029 2.06080 R23 2.06729 -0.00056 -0.00034 -0.00272 -0.00306 2.06424 R24 2.91240 0.00002 -0.00048 -0.00175 -0.00230 2.91011 R25 2.07195 -0.00039 0.00060 -0.00064 -0.00003 2.07192 R26 2.68510 0.00056 -0.00014 -0.00074 -0.00099 2.68411 R27 2.89231 0.00044 0.00111 0.00350 0.00461 2.89692 R28 2.88580 -0.00159 0.00037 -0.00659 -0.00606 2.87974 R29 2.06058 0.00051 0.00311 0.00890 0.01202 2.07260 R30 2.70364 0.00225 0.00102 0.00890 0.00993 2.71357 R31 2.62668 -0.00242 -0.00090 -0.00951 -0.01041 2.61627 R32 2.95687 -0.00107 -0.00084 -0.00579 -0.00655 2.95032 R33 2.07992 -0.00053 0.00061 -0.00083 -0.00022 2.07970 R34 2.66833 0.00014 -0.00044 -0.00042 -0.00086 2.66747 R35 2.92778 -0.00039 0.00017 -0.00268 -0.00260 2.92518 R36 2.08043 -0.00025 0.00077 0.00022 0.00099 2.08142 R37 2.67877 -0.00018 -0.00064 -0.00134 -0.00198 2.67679 R38 2.07195 -0.00028 0.00051 -0.00032 0.00019 2.07214 R39 5.14546 -0.00254 -0.04883 -0.16926 -0.21809 4.92737 R40 2.71705 0.00016 0.00262 0.00482 0.00744 2.72449 R41 1.84912 -0.00008 0.00021 0.00187 0.00208 1.85120 R42 1.83304 0.00059 -0.00030 0.00117 0.00086 1.83390 R43 2.51630 -0.00094 -0.00038 -0.00329 -0.00367 2.51262 R44 2.30693 -0.00068 0.00021 -0.00004 0.00017 2.30710 R45 2.73195 0.00063 0.00072 0.00405 0.00478 2.73672 R46 2.91281 -0.00102 0.00207 -0.00249 -0.00044 2.91237 R47 2.08121 -0.00054 -0.00013 -0.00274 -0.00287 2.07834 R48 2.68893 -0.00052 -0.00133 -0.00752 -0.00887 2.68006 R49 2.88846 -0.00016 0.00005 -0.00089 -0.00084 2.88762 R50 2.91483 -0.00069 0.00151 0.00024 0.00181 2.91665 R51 2.06412 -0.00090 0.00094 -0.00166 -0.00072 2.06340 R52 2.73420 0.00096 -0.00108 -0.00180 -0.00285 2.73135 R53 2.63840 0.00038 0.00004 -0.00560 -0.00557 2.63284 R54 2.94678 0.00069 0.00059 0.00631 0.00691 2.95369 R55 2.07816 -0.00039 0.00096 -0.00026 0.00070 2.07886 R56 2.67501 0.00080 0.00015 0.00192 0.00207 2.67708 R57 2.89143 -0.00200 -0.00021 -0.00709 -0.00735 2.88408 R58 2.07603 -0.00028 0.00053 -0.00053 -0.00001 2.07603 R59 2.69729 -0.00096 -0.00069 -0.00275 -0.00344 2.69385 R60 2.06167 -0.00032 -0.00012 -0.00201 -0.00213 2.05955 R61 2.71307 0.00247 0.00347 0.00022 0.00369 2.71676 R62 1.83707 0.00077 -0.00009 0.00214 0.00205 1.83913 R63 1.83317 0.00029 -0.00030 0.00057 0.00027 1.83344 R64 2.55533 -0.00001 -0.00121 -0.00209 -0.00330 2.55203 R65 2.28204 -0.00027 0.00038 0.00043 0.00081 2.28285 R66 2.73530 0.00027 0.00056 0.00349 0.00406 2.73935 R67 2.06462 -0.00012 -0.00008 -0.00086 -0.00094 2.06368 R68 2.06241 -0.00033 -0.00077 -0.00164 -0.00241 2.06000 R69 2.06008 -0.00004 -0.00022 -0.00055 -0.00077 2.05931 R70 2.88482 -0.00039 -0.00075 -0.00141 -0.00217 2.88266 R71 2.07951 -0.00040 0.00026 -0.00150 -0.00125 2.07826 R72 2.69923 0.00017 0.00043 0.00155 0.00195 2.70118 R73 2.89477 -0.00011 0.00076 0.00130 0.00206 2.89683 R74 2.91664 -0.00098 -0.00014 -0.00464 -0.00478 2.91186 R75 2.06904 -0.00026 0.00061 -0.00014 0.00047 2.06951 R76 2.68281 -0.00068 -0.00215 -0.00542 -0.00757 2.67524 R77 2.66497 0.00126 0.00062 0.00504 0.00567 2.67064 R78 2.90826 0.00030 0.00158 0.00313 0.00473 2.91300 R79 2.06893 -0.00024 0.00036 -0.00055 -0.00020 2.06874 R80 2.66687 -0.00006 -0.00034 -0.00018 -0.00052 2.66635 R81 2.91734 -0.00003 0.00776 0.00252 0.01027 2.92762 R82 2.07114 -0.00058 0.00045 -0.00245 -0.00200 2.06914 R83 2.70383 -0.00007 -0.00010 0.00190 0.00179 2.70562 R84 2.07409 -0.00057 0.00059 -0.00159 -0.00100 2.07309 R85 1.83256 0.00062 -0.00034 0.00105 0.00071 1.83327 R86 1.83633 0.00072 -0.00017 0.00188 0.00171 1.83804 R87 1.84532 0.00108 0.00027 0.00408 0.00435 1.84967 R88 2.52615 -0.00015 -0.00004 -0.00113 -0.00117 2.52498 R89 2.29390 -0.00035 0.00009 0.00011 0.00020 2.29411 R90 2.72496 0.00026 0.00064 0.00305 0.00369 2.72866 R91 2.06471 -0.00004 -0.00010 -0.00042 -0.00052 2.06419 R92 2.05854 0.00000 -0.00009 -0.00031 -0.00040 2.05814 R93 2.06497 -0.00002 -0.00010 -0.00039 -0.00050 2.06447 R94 2.06342 -0.00008 -0.00011 -0.00060 -0.00071 2.06271 R95 2.05740 -0.00007 -0.00006 -0.00044 -0.00051 2.05689 R96 2.06531 -0.00002 -0.00011 -0.00038 -0.00049 2.06482 A1 2.14946 -0.00132 -0.00042 -0.00661 -0.00740 2.14206 A2 2.26594 0.00293 0.00206 0.01752 0.01975 2.28569 A3 1.86768 -0.00160 -0.00164 -0.01077 -0.01225 1.85543 A4 1.96867 -0.00121 -0.00205 -0.00907 -0.01093 1.95773 A5 1.93437 0.00049 -0.00126 -0.00599 -0.00793 1.92644 A6 1.93225 0.00232 0.00023 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D182 0.41945 0.00208 0.01408 0.11160 0.12565 0.54510 D183 3.03859 -0.00043 -0.02611 -0.02727 -0.05340 2.98518 D184 -0.05433 -0.00049 -0.00728 -0.03466 -0.04191 -0.09624 D185 -1.20558 0.00075 0.00731 0.04431 0.05163 -1.15396 D186 0.90628 0.00093 0.00871 0.04742 0.05612 0.96240 D187 3.00583 0.00063 0.00750 0.04283 0.05033 3.05616 D188 -3.12468 0.00125 0.01164 0.00564 0.01719 -3.10749 D189 1.08521 -0.00067 -0.00041 0.00548 0.00504 1.09026 D190 -1.01876 0.00010 -0.00090 -0.00104 -0.00188 -1.02064 D191 1.06358 0.00122 0.01046 0.00703 0.01746 1.08104 D192 -1.00971 -0.00070 -0.00160 0.00687 0.00531 -1.00440 D193 -3.11368 0.00007 -0.00208 0.00034 -0.00161 -3.11529 D194 -1.04487 0.00096 0.01155 0.00368 0.01517 -1.02970 D195 -3.11816 -0.00096 -0.00050 0.00353 0.00302 -3.11514 D196 1.06105 -0.00019 -0.00099 -0.00300 -0.00390 1.05715 D197 1.03248 0.00080 0.00710 0.01211 0.01910 1.05158 D198 -1.05045 0.00038 0.00570 0.01135 0.01702 -1.03343 D199 -3.08170 0.00046 0.00547 0.01492 0.02035 -3.06135 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1.05757 D218 -2.86524 -0.00037 -0.00611 -0.02596 -0.03218 -2.89742 D219 -0.76798 -0.00072 -0.00695 -0.03361 -0.04051 -0.80849 D220 1.26370 -0.00024 -0.00451 -0.02077 -0.02522 1.23848 D221 -0.91048 0.00029 0.00135 0.00274 0.00419 -0.90630 D222 1.17636 0.00006 -0.00187 0.00071 -0.00111 1.17524 D223 -3.06031 -0.00044 -0.00967 -0.00097 -0.01058 -3.07089 D224 1.14605 0.00034 0.00175 -0.00166 0.00013 1.14618 D225 -3.05030 0.00011 -0.00147 -0.00369 -0.00516 -3.05547 D226 -1.00378 -0.00039 -0.00928 -0.00537 -0.01464 -1.01841 D227 -3.08291 0.00042 0.00367 0.00666 0.01038 -3.07253 D228 -0.99607 0.00018 0.00045 0.00463 0.00508 -0.99099 D229 1.05045 -0.00032 -0.00736 0.00294 -0.00440 1.04606 D230 -0.97373 0.00085 0.01520 0.06462 0.07984 -0.89389 D231 1.19266 0.00130 0.01335 0.06111 0.07443 1.26710 D232 -3.01044 0.00098 0.01381 0.06282 0.07665 -2.93379 D233 -1.12297 0.00142 0.00574 -0.00612 -0.00033 -1.12329 D234 0.96320 -0.00039 -0.00265 -0.01516 -0.01781 0.94539 D235 3.07282 -0.00060 -0.00560 -0.01012 -0.01582 3.05700 D236 3.07531 0.00119 0.00924 -0.00652 0.00281 3.07811 D237 -1.12171 -0.00063 0.00085 -0.01556 -0.01467 -1.13638 D238 0.98790 -0.00084 -0.00209 -0.01052 -0.01268 0.97522 D239 1.03904 0.00199 0.01177 -0.00804 0.00382 1.04286 D240 3.12521 0.00017 0.00338 -0.01709 -0.01367 3.11154 D241 -1.04836 -0.00004 0.00043 -0.01204 -0.01168 -1.06004 D242 0.90335 0.00091 0.01505 0.05644 0.07145 0.97481 D243 -1.23692 0.00091 0.00886 0.05733 0.06618 -1.17074 D244 2.97858 0.00128 0.00931 0.05665 0.06600 3.04458 D245 -3.12884 -0.00006 -0.00064 -0.00463 -0.00527 -3.13411 D246 0.04018 0.00002 0.00045 0.00295 0.00340 0.04358 D247 1.04163 -0.00001 0.00038 0.00086 0.00124 1.04287 D248 3.12715 0.00001 0.00036 0.00144 0.00181 3.12896 D249 -1.06880 0.00007 0.00037 0.00231 0.00269 -1.06611 Item Value Threshold Converged? Maximum Force 0.005840 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 1.671584 0.001800 NO RMS Displacement 0.212501 0.001200 NO Predicted change in Energy=-8.612318D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:17:31 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.019806 -0.333314 2.533122 2 6 0 -3.981457 -0.773910 0.342452 3 6 0 -5.193770 -0.021640 0.887404 4 6 0 -5.472963 -0.550732 2.300483 5 6 0 -4.219605 -0.399804 3.134561 6 1 0 -6.062506 -0.234772 0.249073 7 1 0 -6.276098 0.052423 2.747160 8 1 0 -4.319945 -0.259019 4.199195 9 1 0 -4.175926 -1.840402 0.229340 10 8 0 -2.846667 -0.579799 1.198792 11 8 0 -3.507343 -0.189538 -0.852786 12 8 0 -4.928190 1.370295 0.974386 13 1 0 -4.789838 1.695163 0.070687 14 8 0 -5.892084 -1.902132 2.114623 15 1 0 -6.026201 -2.309240 2.984654 16 6 0 -1.648261 0.004254 3.085310 17 8 0 -1.474023 0.688026 4.233366 18 8 0 -0.667764 -0.229304 2.405533 19 6 0 -2.455142 1.029586 5.223744 20 1 0 -2.746052 0.142931 5.796298 21 1 0 -1.947607 1.727538 5.890473 22 1 0 -3.329162 1.510102 4.778309 23 6 0 -2.844244 0.306899 -2.982369 24 6 0 -1.091469 -1.020825 -1.887681 25 6 0 -1.699233 -2.283647 -2.486144 26 6 0 -3.249584 -2.102761 -2.520233 27 6 0 -3.728751 -0.669525 -2.185045 28 1 0 -2.953368 0.111072 -4.055620 29 1 0 -1.473191 -3.093870 -1.776487 30 1 0 -3.540678 -2.267725 -3.569622 31 1 0 -4.786707 -0.595212 -2.463592 32 1 0 -1.429580 -1.021090 -0.844326 33 8 0 -1.489351 0.174230 -2.577252 34 8 0 0.288303 -0.961407 -1.790448 35 8 0 -1.234413 -2.591618 -3.782913 36 1 0 -0.321510 -2.933620 -3.686582 37 8 0 -3.941714 -2.986973 -1.656757 38 1 0 -3.776305 -3.898733 -1.945071 39 6 0 -3.256109 1.757219 -2.704932 40 8 0 -4.235103 2.126516 -3.525352 41 8 0 -2.771581 2.467432 -1.838136 42 6 0 1.900977 0.550999 -2.736281 43 6 0 2.739922 -0.652295 -0.778194 44 6 0 3.158125 -1.723374 -1.807782 45 6 0 2.125064 -1.893371 -2.968357 46 6 0 1.110335 -0.753442 -2.956478 47 1 0 2.767171 0.557650 -3.413960 48 1 0 3.248034 -2.664155 -1.244726 49 1 0 2.705793 -1.824961 -3.898392 50 1 0 0.503288 -0.709099 -3.860543 51 1 0 1.889447 -1.012791 -0.195971 52 8 0 2.352702 0.597310 -1.392718 53 8 0 3.805139 -0.347509 0.066512 54 8 0 4.387268 -1.362910 -2.412902 55 1 0 5.012922 -1.190740 -1.687590 56 8 0 1.379352 -3.107473 -2.923770 57 1 0 1.985407 -3.851476 -3.066854 58 6 0 1.094599 1.802143 -3.081776 59 8 0 1.033758 2.691213 -2.067065 60 8 0 0.624267 1.982720 -4.179737 61 6 0 0.457744 3.978429 -2.402675 62 1 0 1.108648 4.496292 -3.110289 63 1 0 -0.534526 3.847254 -2.834559 64 1 0 0.408008 4.523663 -1.460456 65 6 0 4.726211 -0.637023 2.262407 66 6 0 5.510371 1.602632 2.338593 67 6 0 4.279402 2.143094 1.585627 68 6 0 3.076529 1.204477 1.805378 69 6 0 3.484739 -0.250646 1.464650 70 1 0 4.475731 -0.598519 3.332578 71 1 0 4.519154 2.154860 0.517541 72 1 0 2.772462 1.253214 2.856121 73 1 0 2.660152 -0.934454 1.701174 74 1 0 6.404934 2.168181 2.057108 75 8 0 5.806650 0.260791 1.998262 76 8 0 5.216848 1.756773 3.712397 77 1 0 6.035521 1.641017 4.219853 78 8 0 4.021884 3.479560 1.957638 79 1 0 3.999348 3.493895 2.929919 80 8 0 1.936103 1.620840 1.046441 81 1 0 2.210931 1.671633 0.108387 82 6 0 5.224261 -2.054663 1.958861 83 8 0 6.290426 -2.338557 2.712538 84 8 0 4.705366 -2.826339 1.178453 85 6 0 6.868292 -3.647463 2.518090 86 1 0 7.192675 -3.766055 1.481810 87 1 0 7.718439 -3.687353 3.197682 88 1 0 6.137486 -4.422416 2.760705 89 6 0 -4.764296 3.465059 -3.365436 90 1 0 -3.966793 4.199034 -3.494791 91 1 0 -5.517375 3.566667 -4.144725 92 1 0 -5.212595 3.577666 -2.375363 93 19 0 -0.699368 1.297069 0.099988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0704867 0.0381808 0.0336386 Leave Link 202 at Thu Oct 23 12:17:31 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9309.6601504750 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= 93 NActive= 93 NUniq= 93 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 Oct 23 12:17:31 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= 883 RedAO= T EigKep= 9.72D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 837 842 843 850 850 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:17:34 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:17:34 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.011289 0.045704 -0.005732 Rot= 0.999988 0.003683 0.000236 0.003185 Ang= 0.56 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.84551303191 Leave Link 401 at Thu Oct 23 12:17:54 2014, MaxMem= 1048576000 cpu: 154.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3495.75689049329 DIIS: error= 7.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.75689049329 IErMin= 1 ErrMin= 7.23D-03 ErrMax= 7.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-01 BMatP= 1.65D-01 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.892 Goal= None Shift= 0.000 GapD= 0.892 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.95D-04 MaxDP=7.12D-02 OVMax= 9.66D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.94D-04 CP: 9.97D-01 E= -3496.06915946702 Delta-E= -0.312268973732 Rises=F Damp=F DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06915946702 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-03 BMatP= 1.65D-01 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: -0.176D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.173D-01 0.102D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.28D-04 MaxDP=2.13D-02 DE=-3.12D-01 OVMax= 3.40D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-04 CP: 9.96D-01 1.03D+00 E= -3496.06334165616 Delta-E= 0.005817810859 Rises=F Damp=F DIIS: error= 2.71D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06915946702 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 2.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-02 BMatP= 6.92D-03 IDIUse=3 WtCom= 1.61D-01 WtEn= 8.39D-01 Coeff-Com: -0.483D-01 0.655D+00 0.394D+00 Coeff-En: 0.000D+00 0.647D+00 0.353D+00 Coeff: -0.779D-02 0.648D+00 0.360D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=1.50D-02 DE= 5.82D-03 OVMax= 2.99D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.82D-05 CP: 9.96D-01 1.06D+00 4.56D-01 E= -3496.07638242693 Delta-E= -0.013040770775 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07638242693 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 6.92D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: -0.222D-01 0.238D+00 0.170D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D-01 0.238D+00 0.170D+00 0.615D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=4.31D-03 DE=-1.30D-02 OVMax= 8.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 9.96D-01 1.07D+00 4.75D-01 6.54D-01 E= -3496.07654439714 Delta-E= -0.000161970207 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07654439714 IErMin= 5 ErrMin= 2.38D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 3.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: -0.681D-02 0.579D-01 0.522D-01 0.419D+00 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.328D+00 0.672D+00 Coeff: -0.679D-02 0.578D-01 0.520D-01 0.419D+00 0.478D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.78D-03 DE=-1.62D-04 OVMax= 3.44D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.61D-06 CP: 9.96D-01 1.07D+00 4.71D-01 7.87D-01 5.86D-01 E= -3496.07666902271 Delta-E= -0.000124625572 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07666902271 IErMin= 6 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-06 BMatP= 1.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.614D-02 0.988D-02 0.140D+00 0.218D+00 0.627D+00 Coeff: -0.139D-02 0.614D-02 0.988D-02 0.140D+00 0.218D+00 0.627D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=6.13D-04 DE=-1.25D-04 OVMax= 5.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 9.96D-01 1.07D+00 4.76D-01 8.04D-01 6.20D-01 CP: 7.00D-01 E= -3496.07667152838 Delta-E= -0.000002505662 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07667152838 IErMin= 7 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 4.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.651D-02-0.230D-02 0.274D-01 0.726D-01 0.420D+00 Coeff-Com: 0.489D+00 Coeff: 0.261D-03-0.651D-02-0.230D-02 0.274D-01 0.726D-01 0.420D+00 Coeff: 0.489D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.76D-04 DE=-2.51D-06 OVMax= 3.40D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.03D-07 CP: 9.96D-01 1.07D+00 4.76D-01 8.04D-01 6.26D-01 CP: 7.73D-01 5.49D-01 E= -3496.07667280130 Delta-E= -0.000001272927 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07667280130 IErMin= 8 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.458D-02-0.237D-02 0.203D-02 0.214D-01 0.185D+00 Coeff-Com: 0.303D+00 0.496D+00 Coeff: 0.286D-03-0.458D-02-0.237D-02 0.203D-02 0.214D-01 0.185D+00 Coeff: 0.303D+00 0.496D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=6.44D-05 DE=-1.27D-06 OVMax= 9.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 9.96D-01 1.07D+00 4.75D-01 8.04D-01 6.29D-01 CP: 7.88D-01 5.93D-01 6.48D-01 E= -3496.07667293134 Delta-E= -0.000000130032 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07667293134 IErMin= 9 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.140D-02-0.846D-03-0.260D-02 0.120D-02 0.344D-01 Coeff-Com: 0.893D-01 0.251D+00 0.629D+00 Coeff: 0.107D-03-0.140D-02-0.846D-03-0.260D-02 0.120D-02 0.344D-01 Coeff: 0.893D-01 0.251D+00 0.629D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.74D-05 DE=-1.30D-07 OVMax= 2.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 9.96D-01 1.07D+00 4.76D-01 8.04D-01 6.29D-01 CP: 7.91D-01 6.07D-01 6.95D-01 7.56D-01 E= -3496.07667293983 Delta-E= -0.000000008496 Rises=F Damp=F DIIS: error= 8.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07667293983 IErMin=10 ErrMin= 8.30D-07 ErrMax= 8.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-04-0.308D-03-0.223D-03-0.161D-02-0.141D-02 0.444D-03 Coeff-Com: 0.202D-01 0.907D-01 0.365D+00 0.527D+00 Coeff: 0.308D-04-0.308D-03-0.223D-03-0.161D-02-0.141D-02 0.444D-03 Coeff: 0.202D-01 0.907D-01 0.365D+00 0.527D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=5.91D-06 DE=-8.50D-09 OVMax= 1.22D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.07D-08 CP: 9.96D-01 1.07D+00 4.76D-01 8.04D-01 6.29D-01 CP: 7.89D-01 6.11D-01 7.08D-01 8.00D-01 6.75D-01 E= -3496.07667294130 Delta-E= -0.000000001470 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07667294130 IErMin=11 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-05 0.160D-04-0.151D-04-0.607D-03-0.105D-02-0.479D-02 Coeff-Com: -0.605D-03 0.197D-01 0.134D+00 0.321D+00 0.533D+00 Coeff: 0.351D-05 0.160D-04-0.151D-04-0.607D-03-0.105D-02-0.479D-02 Coeff: -0.605D-03 0.197D-01 0.134D+00 0.321D+00 0.533D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=3.14D-06 DE=-1.47D-09 OVMax= 5.93D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 9.96D-01 1.07D+00 4.76D-01 8.04D-01 6.29D-01 CP: 7.90D-01 6.11D-01 7.10D-01 8.19D-01 7.28D-01 CP: 6.53D-01 E= -3496.07667294161 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.07667294161 IErMin=12 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-05 0.488D-04 0.170D-04-0.181D-03-0.496D-03-0.305D-02 Coeff-Com: -0.316D-02 0.433D-03 0.360D-01 0.133D+00 0.332D+00 0.505D+00 Coeff: -0.165D-05 0.488D-04 0.170D-04-0.181D-03-0.496D-03-0.305D-02 Coeff: -0.316D-02 0.433D-03 0.360D-01 0.133D+00 0.332D+00 0.505D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=9.45D-07 DE=-3.13D-10 OVMax= 1.91D-06 SCF Done: E(RB3LYP) = -3496.07667294 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0075 KE= 3.470035363219D+03 PE=-2.679233343047D+04 EE= 1.051656124384D+04 Leave Link 502 at Thu Oct 23 12:23:55 2014, MaxMem= 1048576000 cpu: 2877.4 (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 Oct 23 12:23:56 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 12:23:56 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 Oct 23 12:25:26 2014, MaxMem= 1048576000 cpu: 723.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.20271400D+00-4.00776867D-01 1.46490139D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001974771 -0.004874489 0.001829812 2 6 0.000320364 -0.001514284 -0.002864580 3 6 0.000113433 0.000337482 -0.000222596 4 6 -0.000220489 0.001479820 -0.000993529 5 6 0.000223885 0.002583860 -0.000738611 6 1 0.000090106 -0.000582769 0.000653834 7 1 0.000710580 0.000229611 -0.000055914 8 1 -0.000184102 -0.000585830 0.000768103 9 1 -0.000172877 0.000215207 0.000690698 10 8 0.000512882 0.002412749 -0.000553318 11 8 -0.007188180 0.000927115 0.002315708 12 8 -0.002832518 -0.001622263 0.000836005 13 1 0.002264885 -0.000251931 0.000065423 14 8 0.000013429 -0.000397493 0.000582593 15 1 -0.000139194 -0.000101184 0.000201324 16 6 -0.007511492 0.005751990 0.005917523 17 8 0.002795809 -0.006509864 -0.003876973 18 8 0.003400608 0.000936481 0.001034573 19 6 -0.001012125 -0.000681496 -0.000489633 20 1 -0.000725456 -0.000003580 -0.000790847 21 1 0.000039675 0.000097845 -0.000534458 22 1 0.000533496 0.000693678 0.000064578 23 6 -0.000847278 -0.000331924 -0.001701915 24 6 -0.003049406 -0.000358000 -0.001322046 25 6 -0.001801595 -0.001511133 0.000158357 26 6 0.000370039 -0.000008672 -0.002374413 27 6 0.003961816 -0.003145138 0.000399625 28 1 0.001670939 -0.000608578 -0.000011937 29 1 0.000236661 -0.000348429 -0.000589199 30 1 -0.000333943 0.000131763 0.000586499 31 1 0.000366148 0.002182671 0.000275686 32 1 0.000714766 0.003504243 -0.001689837 33 8 0.000437453 -0.000291273 0.003183376 34 8 0.001208178 0.002743030 -0.000337910 35 8 -0.003565212 0.001443175 -0.000571165 36 1 0.000057831 -0.000259083 0.000878599 37 8 -0.000513917 -0.000706863 0.001160063 38 1 -0.000214222 -0.000055799 -0.000458144 39 6 0.004530822 0.003799736 0.004676455 40 8 -0.002790251 -0.000070478 -0.001079934 41 8 -0.001327686 -0.002814514 -0.003577433 42 6 -0.001736257 -0.000884783 0.001635425 43 6 -0.002194428 0.001365318 0.000491349 44 6 -0.000146965 0.000932787 0.001290847 45 6 0.003774083 0.003421654 -0.000971005 46 6 -0.000476999 0.000226153 0.001348771 47 1 -0.001206555 -0.000151855 -0.001462248 48 1 -0.000228636 -0.000379388 -0.000751882 49 1 -0.000227957 -0.001271966 0.000093848 50 1 0.001090925 -0.000530362 -0.000703519 51 1 0.000906861 -0.001384455 -0.000178627 52 8 0.002336262 -0.000962570 -0.002134485 53 8 0.000094894 -0.004375920 -0.001105219 54 8 0.000203329 -0.000901720 -0.000677237 55 1 -0.000190161 0.000799940 0.000053822 56 8 0.002648893 -0.001781012 0.001435892 57 1 0.000221911 -0.000428644 -0.000349434 58 6 0.001732967 0.001450657 -0.001542089 59 8 -0.001894446 -0.000774918 0.001043672 60 8 0.000600898 -0.000600234 0.000444550 61 6 0.000257001 -0.000964305 -0.000112915 62 1 -0.000304818 0.000044544 -0.000236877 63 1 -0.000579919 0.000105508 0.000160032 64 1 0.000286950 0.000417858 -0.000081982 65 6 0.000963287 -0.000298378 0.000126607 66 6 -0.000613733 0.000880237 -0.001453811 67 6 0.000864243 -0.001056666 0.000872870 68 6 -0.002428354 0.000763702 -0.003130358 69 6 -0.000401984 0.004262505 -0.000085685 70 1 -0.000339566 -0.000256913 -0.000165358 71 1 0.000016151 0.000299005 0.000255660 72 1 -0.000762165 -0.000971989 -0.000482998 73 1 0.000580805 0.000118384 0.000304631 74 1 -0.000027077 -0.000452719 0.000153508 75 8 -0.000036716 -0.000067298 0.000838796 76 8 0.000173010 0.000612305 0.000979144 77 1 0.000404710 -0.000378255 0.000287060 78 8 -0.001032329 0.000244988 -0.000323657 79 1 0.000546195 0.000016867 0.000062980 80 8 0.002181879 -0.000335063 0.002188714 81 1 0.000678373 0.000329934 0.000697226 82 6 -0.001426974 0.000373725 -0.000630469 83 8 0.001299029 -0.000773807 -0.000474424 84 8 -0.000145682 0.000100809 0.001260252 85 6 -0.000547125 0.001177493 0.000246189 86 1 0.000172747 -0.000166619 0.000007327 87 1 0.000164875 -0.000415244 -0.000082250 88 1 0.000101937 -0.000220855 0.000025738 89 6 0.000891323 -0.001335819 -0.000059365 90 1 -0.000008961 0.000100308 0.000038905 91 1 -0.000139357 0.000309370 0.000013577 92 1 0.000025227 0.000198619 0.000048568 93 19 0.001759768 0.001733698 -0.000654510 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511492 RMS 0.001629547 Leave Link 716 at Thu Oct 23 12:25:26 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 0.023074523 RMS 0.002259881 Search for a local minimum. Step number 11 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22599D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.60D-03 DEPred=-8.61D-03 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 8.58D-01 DXNew= 3.5676D-01 2.5726D+00 Trust test= 7.66D-01 RLast= 8.58D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00297 0.00300 0.00307 0.00322 Eigenvalues --- 0.00361 0.00492 0.00510 0.00589 0.00626 Eigenvalues --- 0.00755 0.00798 0.00802 0.00814 0.00857 Eigenvalues --- 0.00891 0.01017 0.01055 0.01138 0.01276 Eigenvalues --- 0.01338 0.01397 0.01482 0.01493 0.01495 Eigenvalues --- 0.01500 0.01510 0.01538 0.01549 0.01573 Eigenvalues --- 0.01577 0.01594 0.01613 0.01622 0.01645 Eigenvalues --- 0.01672 0.01699 0.01709 0.01816 0.02046 Eigenvalues --- 0.02167 0.02225 0.02240 0.02307 0.02377 Eigenvalues --- 0.02517 0.02839 0.02999 0.03034 0.03224 Eigenvalues --- 0.03333 0.03545 0.04245 0.04385 0.04407 Eigenvalues --- 0.04489 0.04571 0.04592 0.04633 0.04706 Eigenvalues --- 0.04755 0.04837 0.04866 0.04900 0.05014 Eigenvalues --- 0.05063 0.05109 0.05209 0.05341 0.05354 Eigenvalues --- 0.05423 0.05471 0.05549 0.05772 0.05846 Eigenvalues --- 0.05990 0.06224 0.06261 0.06307 0.06502 Eigenvalues --- 0.06518 0.06598 0.06769 0.06924 0.07008 Eigenvalues --- 0.07050 0.07097 0.07198 0.07219 0.07292 Eigenvalues --- 0.07329 0.07505 0.07621 0.08037 0.08396 Eigenvalues --- 0.08438 0.09149 0.09494 0.09615 0.09910 Eigenvalues --- 0.10132 0.10345 0.10357 0.10366 0.10400 Eigenvalues --- 0.10805 0.10809 0.10822 0.10837 0.10886 Eigenvalues --- 0.11046 0.11516 0.11896 0.12327 0.12878 Eigenvalues --- 0.14455 0.14805 0.14856 0.14906 0.15624 Eigenvalues --- 0.15786 0.15967 0.15988 0.15999 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 0.16003 0.16013 0.16041 0.16058 Eigenvalues --- 0.16162 0.16294 0.16678 0.16764 0.17031 Eigenvalues --- 0.17427 0.17801 0.18368 0.18891 0.19037 Eigenvalues --- 0.19131 0.19348 0.19728 0.19772 0.19944 Eigenvalues --- 0.20258 0.20361 0.20880 0.21713 0.22508 Eigenvalues --- 0.23515 0.24027 0.24506 0.24607 0.24895 Eigenvalues --- 0.24984 0.24985 0.24994 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25035 0.25175 Eigenvalues --- 0.25451 0.25594 0.25811 0.26048 0.26103 Eigenvalues --- 0.26208 0.26305 0.26585 0.26805 0.27057 Eigenvalues --- 0.27152 0.27342 0.29070 0.29207 0.29414 Eigenvalues --- 0.29850 0.30583 0.30983 0.31129 0.31276 Eigenvalues --- 0.31458 0.31506 0.31560 0.31589 0.31620 Eigenvalues --- 0.31672 0.31729 0.31819 0.31898 0.31928 Eigenvalues --- 0.31944 0.32000 0.32054 0.32107 0.32228 Eigenvalues --- 0.33411 0.33634 0.33890 0.33989 0.34218 Eigenvalues --- 0.34226 0.34238 0.34242 0.34246 0.34338 Eigenvalues --- 0.34412 0.34450 0.34462 0.34747 0.37894 Eigenvalues --- 0.38804 0.39501 0.39940 0.40132 0.40560 Eigenvalues --- 0.40890 0.40979 0.41285 0.42037 0.42321 Eigenvalues --- 0.43004 0.43109 0.43213 0.43368 0.43470 Eigenvalues --- 0.43733 0.44088 0.44113 0.44227 0.44416 Eigenvalues --- 0.44842 0.45012 0.45597 0.45787 0.46805 Eigenvalues --- 0.48031 0.48594 0.51189 0.52394 0.53169 Eigenvalues --- 0.54232 0.55169 0.55209 0.56713 0.57080 Eigenvalues --- 0.57721 0.57971 0.58021 0.58074 0.58131 Eigenvalues --- 0.58175 0.59110 0.78716 0.96512 0.97497 Eigenvalues --- 0.98772 0.99210 2.54122 RFO step: Lambda=-1.06407945D-02 EMin= 2.73362640D-03 Quartic linear search produced a step of -0.06667. Iteration 1 RMS(Cart)= 0.28027319 RMS(Int)= 0.00761528 Iteration 2 RMS(Cart)= 0.02949217 RMS(Int)= 0.00014338 Iteration 3 RMS(Cart)= 0.00037782 RMS(Int)= 0.00011145 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011145 ITry= 1 IFail=0 DXMaxC= 1.45D+00 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 2.53932 -0.00094 -0.00015 0.00114 0.00101 2.54033 R2 2.58497 0.00408 0.00018 0.00023 0.00036 2.58533 R3 2.86591 -0.00170 -0.00040 -0.00175 -0.00215 2.86376 R4 2.88614 0.00044 0.00029 -0.00376 -0.00345 2.88269 R5 2.05973 -0.00025 0.00014 -0.00357 -0.00342 2.05631 R6 2.71144 0.00389 0.00017 -0.00397 -0.00387 2.70757 R7 2.66905 0.00223 -0.00031 -0.00012 -0.00043 2.66861 R8 2.89978 -0.00166 -0.00020 -0.00433 -0.00451 2.89527 R9 2.07663 -0.00034 -0.00002 -0.00105 -0.00107 2.07556 R10 2.68287 -0.00189 0.00024 -0.00545 -0.00521 2.67765 R11 2.85928 -0.00228 -0.00029 0.00116 0.00094 2.86022 R12 2.07727 -0.00042 0.00001 -0.00172 -0.00171 2.07557 R13 2.69674 0.00041 0.00001 0.00115 0.00115 2.69790 R14 2.03822 0.00070 0.00025 -0.00061 -0.00036 2.03786 R15 2.70853 0.00200 0.00013 -0.00107 -0.00094 2.70759 R16 1.83348 0.00018 0.00000 0.00025 0.00026 1.83373 R17 1.83282 0.00024 -0.00005 0.00113 0.00108 1.83390 R18 2.54653 -0.00784 0.00069 -0.02067 -0.01998 2.52655 R19 2.29741 0.00198 -0.00047 0.00358 0.00311 2.30052 R20 2.71234 -0.00039 -0.00002 -0.00304 -0.00306 2.70928 R21 2.06889 -0.00022 -0.00025 0.00366 0.00342 2.07231 R22 2.06080 -0.00025 0.00002 -0.00081 -0.00079 2.06001 R23 2.06424 -0.00015 0.00020 -0.00236 -0.00215 2.06208 R24 2.91011 0.00480 0.00015 0.00429 0.00452 2.91462 R25 2.07192 -0.00005 0.00000 -0.00153 -0.00153 2.07040 R26 2.68411 0.00002 0.00007 -0.00298 -0.00289 2.68122 R27 2.89692 -0.00012 -0.00031 0.00206 0.00175 2.89867 R28 2.87974 0.00449 0.00040 0.00605 0.00642 2.88616 R29 2.07260 -0.00299 -0.00080 0.00339 0.00259 2.07519 R30 2.71357 -0.00464 -0.00066 0.00027 -0.00043 2.71313 R31 2.61627 0.00645 0.00069 -0.00231 -0.00161 2.61466 R32 2.95032 0.00016 0.00044 -0.00762 -0.00723 2.94309 R33 2.07970 -0.00008 0.00001 -0.00174 -0.00172 2.07798 R34 2.66747 -0.00169 0.00006 -0.00141 -0.00135 2.66612 R35 2.92518 -0.00103 0.00017 -0.00729 -0.00710 2.91808 R36 2.08142 -0.00049 -0.00007 -0.00139 -0.00145 2.07996 R37 2.67679 0.00126 0.00013 0.00015 0.00029 2.67708 R38 2.07214 -0.00028 -0.00001 -0.00135 -0.00136 2.07078 R39 4.92737 0.00180 0.01454 -0.07266 -0.05812 4.86925 R40 2.72449 0.00333 -0.00050 0.00682 0.00633 2.73082 R41 1.85120 0.00023 -0.00014 0.00059 0.00045 1.85165 R42 1.83390 0.00015 -0.00006 0.00130 0.00124 1.83515 R43 2.51262 0.00191 0.00024 -0.00140 -0.00115 2.51147 R44 2.30710 -0.00470 -0.00001 -0.00334 -0.00335 2.30374 R45 2.73672 -0.00094 -0.00032 0.00157 0.00125 2.73798 R46 2.91237 -0.00227 0.00003 -0.00861 -0.00860 2.90377 R47 2.07834 -0.00005 0.00019 -0.00266 -0.00247 2.07587 R48 2.68006 -0.00066 0.00059 -0.00571 -0.00509 2.67496 R49 2.88762 -0.00023 0.00006 -0.00103 -0.00097 2.88665 R50 2.91665 -0.00104 -0.00012 -0.00448 -0.00461 2.91204 R51 2.06340 -0.00035 0.00005 -0.00315 -0.00310 2.06030 R52 2.73135 -0.00037 0.00019 -0.00216 -0.00195 2.72941 R53 2.63284 0.00046 0.00037 -0.00439 -0.00402 2.62882 R54 2.95369 -0.00060 -0.00046 0.00143 0.00095 2.95464 R55 2.07886 -0.00008 -0.00005 -0.00105 -0.00110 2.07776 R56 2.67708 0.00025 -0.00014 0.00243 0.00230 2.67938 R57 2.88408 0.00465 0.00049 0.00022 0.00070 2.88478 R58 2.07603 -0.00028 0.00000 -0.00149 -0.00149 2.07453 R59 2.69385 0.00041 0.00023 -0.00239 -0.00216 2.69169 R60 2.05955 -0.00004 0.00014 -0.00207 -0.00193 2.05761 R61 2.71676 0.00159 -0.00025 0.00899 0.00874 2.72550 R62 1.83913 0.00006 -0.00014 0.00173 0.00160 1.84072 R63 1.83344 0.00052 -0.00002 0.00095 0.00094 1.83438 R64 2.55203 -0.00008 0.00022 -0.00185 -0.00163 2.55041 R65 2.28285 -0.00073 -0.00005 -0.00092 -0.00097 2.28187 R66 2.73935 -0.00015 -0.00027 0.00199 0.00172 2.74107 R67 2.06368 -0.00001 0.00006 -0.00056 -0.00049 2.06318 R68 2.06000 0.00045 0.00016 -0.00116 -0.00100 2.05901 R69 2.05931 0.00013 0.00005 -0.00031 -0.00026 2.05905 R70 2.88266 0.00078 0.00014 -0.00250 -0.00238 2.88027 R71 2.07826 -0.00009 0.00008 -0.00176 -0.00168 2.07658 R72 2.70118 -0.00008 -0.00013 0.00026 0.00011 2.70128 R73 2.89683 -0.00025 -0.00014 -0.00004 -0.00018 2.89665 R74 2.91186 -0.00017 0.00032 -0.00351 -0.00316 2.90870 R75 2.06951 -0.00030 -0.00003 -0.00133 -0.00136 2.06815 R76 2.67524 0.00000 0.00050 -0.00372 -0.00319 2.67205 R77 2.67064 0.00114 -0.00038 0.00453 0.00415 2.67479 R78 2.91300 0.00010 -0.00032 0.00335 0.00306 2.91606 R79 2.06874 -0.00024 0.00001 -0.00145 -0.00144 2.06730 R80 2.66635 0.00027 0.00003 -0.00024 -0.00020 2.66615 R81 2.92762 -0.00003 -0.00068 0.00675 0.00604 2.93366 R82 2.06914 -0.00030 0.00013 -0.00242 -0.00229 2.06685 R83 2.70562 -0.00381 -0.00012 0.00010 -0.00002 2.70560 R84 2.07309 -0.00044 0.00007 -0.00230 -0.00223 2.07086 R85 1.83327 0.00054 -0.00005 0.00167 0.00162 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-3.12889 D217 1.05757 0.00062 0.00266 -0.01406 -0.01138 1.04619 D218 -2.89742 -0.00028 0.00215 -0.02022 -0.01809 -2.91551 D219 -0.80849 0.00016 0.00270 -0.02275 -0.02004 -0.82853 D220 1.23848 -0.00044 0.00168 -0.01864 -0.01695 1.22152 D221 -0.90630 0.00034 -0.00028 0.01416 0.01392 -0.89238 D222 1.17524 -0.00029 0.00007 0.00371 0.00380 1.17904 D223 -3.07089 -0.00070 0.00071 -0.01175 -0.01102 -3.08191 D224 1.14618 0.00054 -0.00001 0.01330 0.01331 1.15949 D225 -3.05547 -0.00009 0.00034 0.00285 0.00319 -3.05227 D226 -1.01841 -0.00050 0.00098 -0.01260 -0.01162 -1.03004 D227 -3.07253 0.00020 -0.00069 0.01275 0.01208 -3.06045 D228 -0.99099 -0.00043 -0.00034 0.00230 0.00196 -0.98903 D229 1.04606 -0.00084 0.00029 -0.01316 -0.01285 1.03321 D230 -0.89389 0.00018 -0.00532 0.04602 0.04069 -0.85320 D231 1.26710 0.00064 -0.00496 0.05062 0.04565 1.31275 D232 -2.93379 0.00014 -0.00511 0.04571 0.04061 -2.89319 D233 -1.12329 -0.00029 0.00002 0.00127 0.00130 -1.12199 D234 0.94539 -0.00023 0.00119 -0.01200 -0.01084 0.93456 D235 3.05700 -0.00063 0.00105 -0.02720 -0.02625 3.03075 D236 3.07811 -0.00051 -0.00019 0.00236 0.00221 3.08032 D237 -1.13638 -0.00044 0.00098 -0.01091 -0.00993 -1.14631 D238 0.97522 -0.00085 0.00085 -0.02611 -0.02534 0.94988 D239 1.04286 -0.00035 -0.00025 0.01883 0.01866 1.06152 D240 3.11154 -0.00028 0.00091 0.00556 0.00652 3.11806 D241 -1.06004 -0.00068 0.00078 -0.00964 -0.00889 -1.06893 D242 0.97481 -0.00026 -0.00476 0.03080 0.02607 1.00088 D243 -1.17074 -0.00064 -0.00441 0.01413 0.00965 -1.16109 D244 3.04458 -0.00013 -0.00440 0.02774 0.02337 3.06794 D245 -3.13411 -0.00005 0.00035 -0.00386 -0.00351 -3.13763 D246 0.04358 -0.00003 -0.00023 0.00151 0.00129 0.04487 D247 1.04287 0.00003 -0.00008 0.00138 0.00129 1.04416 D248 3.12896 0.00001 -0.00012 0.00139 0.00127 3.13023 D249 -1.06611 0.00003 -0.00018 0.00188 0.00170 -1.06441 Item Value Threshold Converged? Maximum Force 0.023075 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 1.448865 0.001800 NO RMS Displacement 0.300204 0.001200 NO Predicted change in Energy=-7.024572D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:25:27 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.381841 -0.365843 2.612900 2 6 0 -4.139494 -0.684910 0.333058 3 6 0 -5.430287 -0.023003 0.805009 4 6 0 -5.801027 -0.655938 2.150112 5 6 0 -4.625790 -0.529573 3.095483 6 1 0 -6.227584 -0.234106 0.079677 7 1 0 -6.660577 -0.116222 2.569916 8 1 0 -4.820844 -0.499683 4.155664 9 1 0 -4.275014 -1.752557 0.172314 10 8 0 -3.087252 -0.466672 1.280706 11 8 0 -3.601553 -0.041888 -0.803324 12 8 0 -5.250076 1.368717 1.000961 13 1 0 -4.984537 1.740744 0.144981 14 8 0 -6.151089 -2.005165 1.841444 15 1 0 -6.332740 -2.477361 2.669585 16 6 0 -2.081850 -0.059960 3.329142 17 8 0 -2.028893 0.331548 4.606432 18 8 0 -1.033652 -0.122988 2.713241 19 6 0 -3.118275 0.452824 5.530556 20 1 0 -3.468665 -0.541998 5.830763 21 1 0 -2.693622 0.960831 6.396548 22 1 0 -3.931073 1.051248 5.115851 23 6 0 -2.725965 0.440210 -2.888792 24 6 0 -1.092101 -0.999659 -1.745757 25 6 0 -1.772628 -2.218021 -2.366315 26 6 0 -3.301971 -1.945865 -2.478509 27 6 0 -3.713974 -0.492412 -2.158789 28 1 0 -2.789486 0.259996 -3.967607 29 1 0 -1.624942 -3.044710 -1.656430 30 1 0 -3.544776 -2.080818 -3.543547 31 1 0 -4.738592 -0.358131 -2.523384 32 1 0 -1.419227 -0.955922 -0.698381 33 8 0 -1.401246 0.224942 -2.428471 34 8 0 0.288676 -1.032068 -1.663311 35 8 0 -1.275509 -2.552587 -3.643592 36 1 0 -0.404193 -2.978092 -3.502671 37 8 0 -4.090173 -2.802395 -1.671051 38 1 0 -3.965263 -3.717494 -1.971154 39 6 0 -3.061484 1.914428 -2.629987 40 8 0 -4.011655 2.324421 -3.463869 41 8 0 -2.546347 2.606467 -1.768655 42 6 0 1.904916 0.385664 -2.735832 43 6 0 2.818475 -0.700693 -0.734076 44 6 0 3.188368 -1.834601 -1.709812 45 6 0 2.107144 -2.072042 -2.813985 46 6 0 1.104855 -0.921194 -2.850677 47 1 0 2.739039 0.338062 -3.449052 48 1 0 3.306766 -2.736908 -1.092781 49 1 0 2.652841 -2.075926 -3.766537 50 1 0 0.484848 -0.928558 -3.745727 51 1 0 1.998978 -1.026306 -0.092926 52 8 0 2.408197 0.503454 -1.418047 53 8 0 3.925356 -0.349579 0.031903 54 8 0 4.390664 -1.518810 -2.391797 55 1 0 5.041564 -1.272685 -1.710210 56 8 0 1.360012 -3.274725 -2.658389 57 1 0 1.959755 -4.027871 -2.782324 58 6 0 1.097182 1.621331 -3.128383 59 8 0 0.979844 2.524254 -2.132177 60 8 0 0.647629 1.762661 -4.240148 61 6 0 0.381817 3.790059 -2.511770 62 1 0 1.023323 4.291265 -3.239279 63 1 0 -0.610181 3.627150 -2.931986 64 1 0 0.325549 4.366954 -1.589132 65 6 0 4.981165 -0.466658 2.157880 66 6 0 5.841278 1.734697 2.023401 67 6 0 4.572758 2.275633 1.339707 68 6 0 3.357131 1.396797 1.701779 69 6 0 3.693390 -0.094638 1.432385 70 1 0 4.822477 -0.338727 3.237689 71 1 0 4.726142 2.217579 0.258103 72 1 0 3.131199 1.513247 2.765564 73 1 0 2.877256 -0.730865 1.792983 74 1 0 6.727534 2.254261 1.646106 75 8 0 6.064448 0.367391 1.740496 76 8 0 5.664320 1.977849 3.406523 77 1 0 6.514748 1.844855 3.855845 78 8 0 4.388625 3.638905 1.652963 79 1 0 4.482736 3.710496 2.619172 80 8 0 2.170885 1.821488 1.021815 81 1 0 2.333451 1.804569 0.055307 82 6 0 5.398010 -1.924103 1.930510 83 8 0 6.541766 -2.180393 2.571348 84 8 0 4.761692 -2.742384 1.299586 85 6 0 7.049680 -3.525676 2.433436 86 1 0 7.237114 -3.751319 1.381328 87 1 0 7.976983 -3.540774 3.004364 88 1 0 6.331314 -4.243461 2.836071 89 6 0 -4.468685 3.691821 -3.320417 90 1 0 -3.631271 4.379767 -3.449342 91 1 0 -5.209129 3.827489 -4.106456 92 1 0 -4.917013 3.837128 -2.334720 93 19 0 -0.478419 1.293862 0.133909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0698417 0.0362361 0.0321268 Leave Link 202 at Thu Oct 23 12:25:27 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9219.1781868709 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= 93 NActive= 93 NUniq= 93 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 Oct 23 12:25:27 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= 883 RedAO= T EigKep= 9.82D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 821 823 827 834 835 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:25:30 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:25:30 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.018709 0.023066 0.017840 Rot= 0.999991 0.003560 -0.001398 0.001608 Ang= 0.48 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.84824466305 Leave Link 401 at Thu Oct 23 12:25:49 2014, MaxMem= 1048576000 cpu: 151.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 730000000 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= -3495.86524850741 DIIS: error= 6.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.86524850741 IErMin= 1 ErrMin= 6.65D-03 ErrMax= 6.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.895 Goal= None Shift= 0.000 GapD= 0.895 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.45D-04 MaxDP=4.51D-02 OVMax= 6.61D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.44D-04 CP: 9.98D-01 E= -3496.07539285934 Delta-E= -0.210144351922 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07539285934 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.17D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.325D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.321D-01 0.103D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=1.56D-02 DE=-2.10D-01 OVMax= 1.50D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 9.97D-01 1.06D+00 E= -3496.07451869309 Delta-E= 0.000874166250 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07539285934 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-03 BMatP= 3.51D-03 IDIUse=3 WtCom= 1.93D-01 WtEn= 8.07D-01 Coeff-Com: -0.467D-01 0.624D+00 0.423D+00 Coeff-En: 0.000D+00 0.560D+00 0.440D+00 Coeff: -0.901D-02 0.572D+00 0.437D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=8.69D-05 MaxDP=1.14D-02 DE= 8.74D-04 OVMax= 1.08D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.63D-05 CP: 9.97D-01 1.08D+00 4.35D-01 E= -3496.07910326279 Delta-E= -0.004584569702 Rises=F Damp=F DIIS: error= 5.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07910326279 IErMin= 4 ErrMin= 5.09D-04 ErrMax= 5.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 3.51D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03 Coeff-Com: -0.156D-01 0.164D+00 0.224D+00 0.627D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.156D-01 0.164D+00 0.223D+00 0.629D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=2.66D-03 DE=-4.58D-03 OVMax= 4.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 9.97D-01 1.08D+00 5.08D-01 7.06D-01 E= -3496.07930490908 Delta-E= -0.000201646288 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07930490908 IErMin= 5 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-05 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: -0.613D-02 0.534D-01 0.108D+00 0.404D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.568D-01 0.943D+00 Coeff: -0.612D-02 0.533D-01 0.108D+00 0.404D+00 0.441D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.44D-06 MaxDP=1.36D-03 DE=-2.02D-04 OVMax= 2.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.97D-06 CP: 9.97D-01 1.08D+00 5.15D-01 7.95D-01 5.96D-01 E= -3496.07933854897 Delta-E= -0.000033639892 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07933854897 IErMin= 6 ErrMin= 7.31D-05 ErrMax= 7.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 4.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-03 0.892D-03 0.247D-01 0.135D+00 0.273D+00 0.567D+00 Coeff: -0.823D-03 0.892D-03 0.247D-01 0.135D+00 0.273D+00 0.567D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=3.45D-04 DE=-3.36D-05 OVMax= 5.96D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 9.97D-01 1.08D+00 5.19D-01 8.04D-01 6.44D-01 CP: 6.16D-01 E= -3496.07934205679 Delta-E= -0.000003507825 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07934205679 IErMin= 7 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-07 BMatP= 4.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03-0.727D-02-0.901D-03 0.221D-01 0.974D-01 0.324D+00 Coeff-Com: 0.564D+00 Coeff: 0.363D-03-0.727D-02-0.901D-03 0.221D-01 0.974D-01 0.324D+00 Coeff: 0.564D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.93D-07 MaxDP=9.86D-05 DE=-3.51D-06 OVMax= 1.65D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 9.97D-01 1.08D+00 5.19D-01 8.07D-01 6.64D-01 CP: 6.82D-01 6.74D-01 E= -3496.07934249321 Delta-E= -0.000000436416 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07934249321 IErMin= 8 ErrMin= 3.88D-06 ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 5.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.379D-02-0.241D-02 0.705D-03 0.285D-01 0.121D+00 Coeff-Com: 0.280D+00 0.577D+00 Coeff: 0.248D-03-0.379D-02-0.241D-02 0.705D-03 0.285D-01 0.121D+00 Coeff: 0.280D+00 0.577D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=2.94D-05 DE=-4.36D-07 OVMax= 3.56D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 9.97D-01 1.08D+00 5.19D-01 8.07D-01 6.66D-01 CP: 6.95D-01 7.16D-01 8.07D-01 E= -3496.07934251544 Delta-E= -0.000000022228 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07934251544 IErMin= 9 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-09 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-04-0.103D-02-0.126D-02-0.309D-02 0.138D-02 0.199D-01 Coeff-Com: 0.753D-01 0.343D+00 0.566D+00 Coeff: 0.859D-04-0.103D-02-0.126D-02-0.309D-02 0.138D-02 0.199D-01 Coeff: 0.753D-01 0.343D+00 0.566D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.42D-05 DE=-2.22D-08 OVMax= 1.79D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.26D-08 CP: 9.97D-01 1.08D+00 5.19D-01 8.08D-01 6.67D-01 CP: 6.97D-01 7.30D-01 8.76D-01 7.25D-01 E= -3496.07934252023 Delta-E= -0.000000004789 Rises=F Damp=F DIIS: error= 9.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07934252023 IErMin=10 ErrMin= 9.72D-07 ErrMax= 9.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 7.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.189D-04-0.384D-03-0.203D-02-0.370D-02-0.700D-02 Coeff-Com: 0.228D-02 0.123D+00 0.361D+00 0.527D+00 Coeff: 0.132D-04-0.189D-04-0.384D-03-0.203D-02-0.370D-02-0.700D-02 Coeff: 0.228D-02 0.123D+00 0.361D+00 0.527D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=5.65D-06 DE=-4.79D-09 OVMax= 7.51D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.08D-08 CP: 9.97D-01 1.08D+00 5.19D-01 8.08D-01 6.67D-01 CP: 6.97D-01 7.34D-01 9.01D-01 7.95D-01 6.66D-01 E= -3496.07934252126 Delta-E= -0.000000001035 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07934252126 IErMin=11 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-05 0.144D-03-0.493D-04-0.797D-03-0.241D-02-0.706D-02 Coeff-Com: -0.940D-02 0.244D-01 0.137D+00 0.327D+00 0.531D+00 Coeff: -0.476D-05 0.144D-03-0.493D-04-0.797D-03-0.241D-02-0.706D-02 Coeff: -0.940D-02 0.244D-01 0.137D+00 0.327D+00 0.531D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.73D-06 DE=-1.04D-09 OVMax= 2.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 9.97D-01 1.08D+00 5.19D-01 8.08D-01 6.67D-01 CP: 6.97D-01 7.35D-01 9.09D-01 8.14D-01 7.17D-01 CP: 6.35D-01 E= -3496.07934252105 Delta-E= 0.000000000209 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.07934252126 IErMin=12 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-05 0.679D-04 0.111D-04-0.188D-03-0.761D-03-0.262D-02 Coeff-Com: -0.459D-02-0.120D-02 0.272D-01 0.992D-01 0.250D+00 0.633D+00 Coeff: -0.332D-05 0.679D-04 0.111D-04-0.188D-03-0.761D-03-0.262D-02 Coeff: -0.459D-02-0.120D-02 0.272D-01 0.992D-01 0.250D+00 0.633D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=6.36D-07 DE= 2.09D-10 OVMax= 1.13D-06 SCF Done: E(RB3LYP) = -3496.07934252 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470055894129D+03 PE=-2.661112975749D+04 EE= 1.042581633397D+04 Leave Link 502 at Thu Oct 23 12:31:38 2014, MaxMem= 1048576000 cpu: 2779.5 (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 Oct 23 12:31:38 2014, MaxMem= 1048576000 cpu: 5.0 (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 Oct 23 12:31:38 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 Oct 23 12:33:06 2014, MaxMem= 1048576000 cpu: 696.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.84645232D+00-6.12728387D-01 1.21797328D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002974217 -0.003437553 -0.001125688 2 6 0.001362813 -0.001074499 -0.000886450 3 6 0.000162428 0.000999632 0.000037356 4 6 0.000815729 0.000757928 -0.000020814 5 6 -0.001577152 0.001707880 -0.000475180 6 1 -0.000338671 -0.001124298 0.000084170 7 1 0.000402241 0.000860177 0.000080783 8 1 -0.000941692 -0.000867450 -0.001036249 9 1 -0.000166038 -0.000409268 0.000703255 10 8 0.000936132 0.002260394 0.001505812 11 8 -0.001551703 0.002684309 -0.002107718 12 8 -0.002414895 -0.000996391 -0.000392014 13 1 0.001718288 0.000101409 0.000512503 14 8 -0.000510005 -0.001280577 0.000966914 15 1 -0.000045422 0.000287366 -0.000253950 16 6 -0.003735268 -0.002071991 -0.000173565 17 8 0.001619931 -0.000613617 0.001023617 18 8 0.002471223 0.003646865 -0.003616995 19 6 0.000968446 -0.001299890 0.000797259 20 1 -0.000762129 0.002062148 -0.000003129 21 1 0.000071338 -0.000224868 0.000195023 22 1 0.000022761 0.000804399 0.000547577 23 6 -0.002327357 -0.000704113 -0.001239332 24 6 -0.003061898 0.002312214 -0.003345430 25 6 -0.003024536 -0.000561112 0.003469642 26 6 0.000741014 -0.000322143 -0.001866177 27 6 0.000607535 -0.001994212 0.001491829 28 1 0.000945539 -0.001015738 -0.000660524 29 1 -0.000085313 -0.000267683 0.000039940 30 1 -0.000009953 -0.000226955 0.000128596 31 1 -0.000074817 0.002576970 -0.000360522 32 1 -0.001623704 -0.000124751 -0.002118150 33 8 -0.000811667 -0.000341214 0.003338087 34 8 0.004886765 -0.001806122 0.001838301 35 8 0.000842017 -0.001238921 -0.000807687 36 1 -0.000497441 -0.000962637 -0.000562674 37 8 -0.000342465 -0.001696360 -0.000311767 38 1 -0.000411301 0.000479428 -0.000531986 39 6 0.002890440 0.000624271 0.005658919 40 8 -0.003106794 0.000717317 -0.001495799 41 8 -0.000728400 -0.002709862 -0.002293479 42 6 0.001042494 -0.001883784 0.000312136 43 6 -0.000694997 0.002386005 -0.002718233 44 6 0.001092737 0.000118884 0.000404775 45 6 0.003962197 0.002157499 0.001424035 46 6 -0.003459960 0.002950877 0.000611574 47 1 -0.000072176 0.000493025 -0.001409315 48 1 -0.000832635 -0.000975748 -0.000857712 49 1 0.000066555 -0.000400252 -0.000214127 50 1 0.000984626 -0.000346527 -0.000902299 51 1 -0.001160795 -0.001017692 0.001576658 52 8 0.000955080 0.003914891 0.004318817 53 8 -0.001713334 0.000889231 0.001652720 54 8 0.000295653 0.000004621 0.000027125 55 1 -0.000723996 0.000382816 -0.000525471 56 8 -0.000525858 -0.000375064 0.000689850 57 1 -0.000430887 -0.000184331 -0.000323063 58 6 -0.000515350 -0.001687651 -0.000393586 59 8 -0.000107344 0.000808548 0.000737161 60 8 0.001016675 0.000891851 -0.000167977 61 6 0.000793680 -0.000390313 -0.000976869 62 1 -0.000066935 0.000149277 -0.000112872 63 1 0.000727106 0.000558205 0.000644499 64 1 0.000020090 0.000492459 -0.000126241 65 6 0.001703330 -0.000490505 0.001847317 66 6 -0.000498885 0.001131131 0.000299790 67 6 -0.000737597 0.000018398 0.000669730 68 6 -0.000505211 -0.000683582 -0.006844985 69 6 0.000973043 0.001270001 -0.002297942 70 1 -0.000288392 -0.000173837 0.000549399 71 1 0.000215317 0.000322231 -0.000605880 72 1 0.000205616 -0.000861660 0.000530951 73 1 -0.001015850 -0.000552207 -0.000832171 74 1 0.000217142 -0.000612770 -0.000708867 75 8 -0.000348272 -0.000618815 0.001264305 76 8 0.000570669 0.000093778 0.000274318 77 1 -0.000154951 -0.000020014 -0.000030075 78 8 -0.000585720 -0.000239471 0.000305049 79 1 0.000032652 0.000283079 -0.000470257 80 8 -0.001400325 -0.002832575 -0.002470165 81 1 0.005013202 -0.001115229 0.002708450 82 6 -0.000624782 0.000831137 0.000096923 83 8 0.001251975 -0.001255172 -0.000801856 84 8 -0.000432521 -0.000275041 0.001077718 85 6 -0.000450469 0.001228234 0.000400832 86 1 0.000189724 -0.000157121 -0.000056205 87 1 0.000137063 -0.000313430 -0.000032925 88 1 0.000068960 -0.000178159 0.000057176 89 6 0.000591973 -0.001567831 0.000086563 90 1 -0.000080993 0.000253174 -0.000065898 91 1 -0.000105332 0.000278743 -0.000087500 92 1 0.000105903 0.000171226 0.000015378 93 19 -0.000990129 0.001618978 0.004714941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844985 RMS 0.001497336 Leave Link 716 at Thu Oct 23 12:33:06 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021302830 RMS 0.002655431 Search for a local minimum. Step number 12 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26554D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.67D-03 DEPred=-7.02D-03 R= 3.80D-01 Trust test= 3.80D-01 RLast= 5.88D-01 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00296 0.00299 0.00311 0.00322 Eigenvalues --- 0.00390 0.00493 0.00517 0.00590 0.00632 Eigenvalues --- 0.00737 0.00799 0.00804 0.00808 0.00875 Eigenvalues --- 0.00908 0.01029 0.01060 0.01115 0.01236 Eigenvalues --- 0.01348 0.01388 0.01483 0.01492 0.01495 Eigenvalues --- 0.01500 0.01510 0.01538 0.01547 0.01571 Eigenvalues --- 0.01577 0.01594 0.01615 0.01626 0.01637 Eigenvalues --- 0.01670 0.01699 0.01709 0.01807 0.02015 Eigenvalues --- 0.02138 0.02225 0.02240 0.02306 0.02366 Eigenvalues --- 0.02645 0.02857 0.03000 0.03037 0.03176 Eigenvalues --- 0.03319 0.03538 0.04269 0.04364 0.04383 Eigenvalues --- 0.04511 0.04568 0.04607 0.04626 0.04697 Eigenvalues --- 0.04743 0.04842 0.04864 0.04947 0.05015 Eigenvalues --- 0.05060 0.05104 0.05220 0.05270 0.05297 Eigenvalues --- 0.05415 0.05483 0.05553 0.05754 0.05815 Eigenvalues --- 0.06007 0.06208 0.06321 0.06379 0.06473 Eigenvalues --- 0.06524 0.06616 0.06752 0.06890 0.07012 Eigenvalues --- 0.07049 0.07190 0.07209 0.07219 0.07244 Eigenvalues --- 0.07386 0.07526 0.07607 0.08117 0.08340 Eigenvalues --- 0.08390 0.09155 0.09559 0.09588 0.09838 Eigenvalues --- 0.10181 0.10352 0.10366 0.10381 0.10481 Eigenvalues --- 0.10801 0.10820 0.10829 0.10883 0.10939 Eigenvalues --- 0.11113 0.11491 0.11972 0.12427 0.13174 Eigenvalues --- 0.14536 0.14817 0.14899 0.15030 0.15619 Eigenvalues --- 0.15797 0.15965 0.15992 0.15995 0.15999 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 0.16002 0.16015 0.16037 0.16070 Eigenvalues --- 0.16179 0.16330 0.16683 0.16829 0.17165 Eigenvalues --- 0.17646 0.18247 0.18456 0.18884 0.19055 Eigenvalues --- 0.19234 0.19343 0.19738 0.19782 0.19892 Eigenvalues --- 0.20252 0.20395 0.20844 0.21898 0.22524 Eigenvalues --- 0.23525 0.23977 0.24563 0.24629 0.24911 Eigenvalues --- 0.24939 0.24987 0.24996 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25081 0.25203 Eigenvalues --- 0.25465 0.25600 0.25830 0.26018 0.26069 Eigenvalues --- 0.26176 0.26296 0.26595 0.26802 0.27048 Eigenvalues --- 0.27167 0.27584 0.29079 0.29207 0.29433 Eigenvalues --- 0.29849 0.30609 0.31058 0.31135 0.31281 Eigenvalues --- 0.31458 0.31505 0.31559 0.31592 0.31620 Eigenvalues --- 0.31677 0.31729 0.31833 0.31915 0.31943 Eigenvalues --- 0.31948 0.32010 0.32095 0.32219 0.32240 Eigenvalues --- 0.33446 0.33666 0.33889 0.33994 0.34219 Eigenvalues --- 0.34226 0.34238 0.34242 0.34246 0.34339 Eigenvalues --- 0.34416 0.34450 0.34463 0.35348 0.38545 Eigenvalues --- 0.39211 0.39607 0.39932 0.40344 0.40868 Eigenvalues --- 0.40895 0.41150 0.41252 0.42076 0.42489 Eigenvalues --- 0.43007 0.43128 0.43298 0.43368 0.43653 Eigenvalues --- 0.43947 0.44027 0.44188 0.44401 0.44687 Eigenvalues --- 0.44908 0.45338 0.45598 0.45801 0.46324 Eigenvalues --- 0.47938 0.48321 0.51262 0.52498 0.53185 Eigenvalues --- 0.53918 0.54915 0.55601 0.56603 0.57361 Eigenvalues --- 0.57748 0.57986 0.58042 0.58077 0.58127 Eigenvalues --- 0.58179 0.73480 0.87345 0.96102 0.97486 Eigenvalues --- 0.98840 0.99065 2.54396 RFO step: Lambda=-7.26684105D-03 EMin= 2.85695460D-03 Quartic linear search produced a step of -0.33049. Iteration 1 RMS(Cart)= 0.17735848 RMS(Int)= 0.00379150 Iteration 2 RMS(Cart)= 0.01224196 RMS(Int)= 0.00010785 Iteration 3 RMS(Cart)= 0.00006611 RMS(Int)= 0.00010594 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010594 ITry= 1 IFail=0 DXMaxC= 9.31D-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 2.54033 0.00297 -0.00033 0.00196 0.00162 2.54195 R2 2.58533 -0.00444 -0.00012 -0.00076 -0.00086 2.58447 R3 2.86376 0.00044 0.00071 -0.00299 -0.00227 2.86148 R4 2.88269 -0.00072 0.00114 -0.00073 0.00041 2.88310 R5 2.05631 0.00032 0.00113 -0.00010 0.00103 2.05734 R6 2.70757 -0.00152 0.00128 0.00122 0.00252 2.71009 R7 2.66861 -0.00245 0.00014 0.00054 0.00068 2.66930 R8 2.89527 0.00041 0.00149 -0.00053 0.00095 2.89622 R9 2.07556 0.00041 0.00035 0.00070 0.00106 2.07662 R10 2.67765 -0.00095 0.00172 -0.00566 -0.00393 2.67372 R11 2.86022 0.00177 -0.00031 -0.00019 -0.00051 2.85971 R12 2.07557 0.00014 0.00056 0.00002 0.00058 2.07615 R13 2.69790 0.00092 -0.00038 0.00115 0.00076 2.69866 R14 2.03786 -0.00087 0.00012 0.00041 0.00053 2.03839 R15 2.70759 -0.00247 0.00031 -0.00101 -0.00070 2.70689 R16 1.83373 0.00006 -0.00008 -0.00044 -0.00052 1.83321 R17 1.83390 -0.00035 -0.00036 -0.00068 -0.00103 1.83286 R18 2.52655 0.00273 0.00660 -0.01152 -0.00492 2.52163 R19 2.30052 0.00377 -0.00103 0.00531 0.00428 2.30480 R20 2.70928 0.00088 0.00101 -0.00090 0.00011 2.70940 R21 2.07231 -0.00163 -0.00113 -0.00154 -0.00267 2.06963 R22 2.06001 0.00008 0.00026 -0.00039 -0.00013 2.05988 R23 2.06208 0.00022 0.00071 -0.00046 0.00025 2.06233 R24 2.91462 -0.00435 -0.00149 0.00296 0.00147 2.91609 R25 2.07040 0.00076 0.00050 0.00188 0.00238 2.07278 R26 2.68122 0.00211 0.00095 0.00154 0.00253 2.68376 R27 2.89867 -0.00174 -0.00058 -0.00230 -0.00288 2.89579 R28 2.88616 0.00381 -0.00212 0.02380 0.02169 2.90785 R29 2.07519 0.00331 -0.00086 0.00141 0.00055 2.07574 R30 2.71313 -0.00027 0.00014 -0.00720 -0.00701 2.70612 R31 2.61466 0.00904 0.00053 0.01613 0.01666 2.63132 R32 2.94309 -0.00127 0.00239 -0.00490 -0.00255 2.94054 R33 2.07798 0.00022 0.00057 0.00068 0.00125 2.07923 R34 2.66612 0.00188 0.00045 -0.00106 -0.00062 2.66550 R35 2.91808 0.00035 0.00235 -0.00402 -0.00172 2.91635 R36 2.07996 -0.00009 0.00048 -0.00029 0.00019 2.08015 R37 2.67708 0.00067 -0.00009 0.00177 0.00168 2.67876 R38 2.07078 0.00051 0.00045 0.00083 0.00128 2.07207 R39 4.86925 0.00258 0.01921 0.07496 0.09417 4.96342 R40 2.73082 0.00377 -0.00209 0.01149 0.00940 2.74022 R41 1.85165 -0.00010 -0.00015 -0.00031 -0.00046 1.85119 R42 1.83515 -0.00034 -0.00041 -0.00070 -0.00112 1.83403 R43 2.51147 0.00278 0.00038 0.00559 0.00597 2.51744 R44 2.30374 -0.00347 0.00111 -0.00577 -0.00466 2.29908 R45 2.73798 -0.00098 -0.00041 -0.00285 -0.00327 2.73471 R46 2.90377 0.00396 0.00284 0.00051 0.00345 2.90722 R47 2.07587 0.00084 0.00082 0.00101 0.00183 2.07770 R48 2.67496 0.00247 0.00168 0.00014 0.00184 2.67681 R49 2.88665 -0.00023 0.00032 -0.00199 -0.00167 2.88498 R50 2.91204 -0.00166 0.00152 -0.00664 -0.00518 2.90685 R51 2.06030 0.00210 0.00102 0.00403 0.00506 2.06535 R52 2.72941 0.00061 0.00064 -0.00292 -0.00235 2.72705 R53 2.62882 -0.00152 0.00133 -0.00157 -0.00024 2.62858 R54 2.95464 -0.00324 -0.00031 -0.00724 -0.00758 2.94706 R55 2.07776 0.00023 0.00036 0.00139 0.00175 2.07951 R56 2.67938 -0.00004 -0.00076 0.00108 0.00032 2.67970 R57 2.88478 0.00130 -0.00023 0.01614 0.01598 2.90076 R58 2.07453 0.00022 0.00049 0.00047 0.00097 2.07550 R59 2.69169 0.00101 0.00071 0.00017 0.00089 2.69258 R60 2.05761 0.00018 0.00064 -0.00006 0.00058 2.05819 R61 2.72550 -0.00639 -0.00289 0.00032 -0.00257 2.72294 R62 1.84072 -0.00075 -0.00053 -0.00099 -0.00152 1.83920 R63 1.83438 -0.00008 -0.00031 -0.00010 -0.00041 1.83396 R64 2.55041 0.00109 0.00054 -0.00098 -0.00044 2.54996 R65 2.28187 -0.00012 0.00032 0.00013 0.00046 2.28233 R66 2.74107 0.00025 -0.00057 -0.00116 -0.00173 2.73934 R67 2.06318 0.00011 0.00016 0.00015 0.00032 2.06350 R68 2.05901 -0.00100 0.00033 -0.00152 -0.00120 2.05781 R69 2.05905 0.00015 0.00009 0.00021 0.00030 2.05935 R70 2.88027 0.00257 0.00079 0.00558 0.00638 2.88666 R71 2.07658 0.00056 0.00056 0.00117 0.00172 2.07830 R72 2.70128 0.00009 -0.00003 -0.00120 -0.00123 2.70006 R73 2.89665 0.00004 0.00006 -0.00026 -0.00020 2.89645 R74 2.90870 0.00081 0.00104 0.00095 0.00198 2.91068 R75 2.06815 0.00013 0.00045 0.00045 0.00090 2.06905 R76 2.67205 0.00095 0.00106 -0.00053 0.00053 2.67258 R77 2.67479 0.00020 -0.00137 0.00301 0.00164 2.67643 R78 2.91606 -0.00113 -0.00101 0.00290 0.00187 2.91793 R79 2.06730 0.00061 0.00048 0.00110 0.00157 2.06887 R80 2.66615 0.00008 0.00007 -0.00053 -0.00047 2.66569 R81 2.93366 -0.00693 -0.00200 -0.00614 -0.00814 2.92552 R82 2.06685 0.00038 0.00076 0.00080 0.00155 2.06840 R83 2.70560 -0.00428 0.00001 -0.01084 -0.01083 2.69477 R84 2.07086 0.00080 0.00074 0.00133 0.00207 2.07293 R85 1.83489 -0.00015 -0.00054 -0.00009 -0.00063 1.83426 R86 1.83949 -0.00044 -0.00048 -0.00077 -0.00125 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-2.92002 D219 -0.82853 0.00011 0.00662 -0.00705 -0.00043 -0.82896 D220 1.22152 0.00019 0.00560 -0.01359 -0.00798 1.21354 D221 -0.89238 -0.00132 -0.00460 0.01419 0.00960 -0.88277 D222 1.17904 -0.00028 -0.00126 0.00832 0.00708 1.18612 D223 -3.08191 0.00250 0.00364 0.01241 0.01606 -3.06585 D224 1.15949 -0.00171 -0.00440 0.01160 0.00719 1.16669 D225 -3.05227 -0.00067 -0.00106 0.00572 0.00467 -3.04760 D226 -1.03004 0.00211 0.00384 0.00981 0.01365 -1.01638 D227 -3.06045 -0.00190 -0.00399 0.00437 0.00038 -3.06006 D228 -0.98903 -0.00086 -0.00065 -0.00150 -0.00214 -0.99117 D229 1.03321 0.00192 0.00425 0.00259 0.00684 1.04005 D230 -0.85320 0.00048 -0.01345 0.01804 0.00459 -0.84861 D231 1.31275 -0.00023 -0.01509 0.02923 0.01414 1.32689 D232 -2.89319 -0.00003 -0.01342 0.02097 0.00755 -2.88563 D233 -1.12199 -0.00494 -0.00043 -0.02087 -0.02129 -1.14328 D234 0.93456 0.00056 0.00358 -0.00847 -0.00488 0.92967 D235 3.03075 0.00102 0.00867 -0.01289 -0.00419 3.02656 D236 3.08032 -0.00503 -0.00073 -0.02569 -0.02640 3.05392 D237 -1.14631 0.00047 0.00328 -0.01329 -0.01000 -1.15631 D238 0.94988 0.00093 0.00837 -0.01771 -0.00930 0.94058 D239 1.06152 -0.00568 -0.00617 -0.01866 -0.02484 1.03667 D240 3.11806 -0.00018 -0.00216 -0.00626 -0.00844 3.10962 D241 -1.06893 0.00028 0.00294 -0.01068 -0.00775 -1.07667 D242 1.00088 -0.00056 -0.00862 -0.00741 -0.01605 0.98483 D243 -1.16109 -0.00050 -0.00319 -0.01066 -0.01383 -1.17492 D244 3.06794 -0.00005 -0.00772 0.00156 -0.00616 3.06178 D245 -3.13763 -0.00032 0.00116 -0.00927 -0.00811 3.13745 D246 0.04487 -0.00010 -0.00043 -0.00064 -0.00106 0.04381 D247 1.04416 0.00006 -0.00043 0.00214 0.00171 1.04587 D248 3.13023 0.00002 -0.00042 0.00147 0.00105 3.13128 D249 -1.06441 0.00000 -0.00056 0.00128 0.00071 -1.06370 Item Value Threshold Converged? Maximum Force 0.021303 0.000450 NO RMS Force 0.002655 0.000300 NO Maximum Displacement 0.930608 0.001800 NO RMS Displacement 0.183584 0.001200 NO Predicted change in Energy=-5.679412D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:33:06 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.246876 -0.348675 2.580379 2 6 0 -4.086451 -0.715074 0.335766 3 6 0 -5.420110 -0.206830 0.874938 4 6 0 -5.650345 -0.871894 2.236400 5 6 0 -4.444129 -0.639520 3.120200 6 1 0 -6.222743 -0.511932 0.189172 7 1 0 -6.532060 -0.415049 2.706403 8 1 0 -4.588243 -0.652983 4.189114 9 1 0 -4.108663 -1.792126 0.178518 10 8 0 -3.017993 -0.381789 1.232434 11 8 0 -3.672500 -0.014995 -0.819127 12 8 0 -5.391034 1.194114 1.070829 13 1 0 -5.166390 1.592641 0.215381 14 8 0 -5.887493 -2.250409 1.948574 15 1 0 -5.979202 -2.731479 2.785764 16 6 0 -1.945458 0.065774 3.234172 17 8 0 -1.824798 0.360264 4.530057 18 8 0 -0.947301 0.192505 2.544851 19 6 0 -2.852197 0.368574 5.530068 20 1 0 -3.181397 -0.652271 5.751368 21 1 0 -2.373248 0.793515 6.412240 22 1 0 -3.692430 0.999576 5.235337 23 6 0 -2.825581 0.459418 -2.922430 24 6 0 -1.141225 -0.934894 -1.804682 25 6 0 -1.833983 -2.178181 -2.389603 26 6 0 -3.366189 -1.926970 -2.492437 27 6 0 -3.791410 -0.479115 -2.169049 28 1 0 -2.899789 0.268435 -3.999990 29 1 0 -1.670213 -2.995149 -1.671023 30 1 0 -3.613948 -2.064091 -3.556157 31 1 0 -4.822303 -0.348056 -2.518871 32 1 0 -1.459077 -0.862816 -0.755715 33 8 0 -1.486472 0.276210 -2.486375 34 8 0 0.248484 -0.947844 -1.718595 35 8 0 -1.371841 -2.540362 -3.672112 36 1 0 -0.508994 -2.985608 -3.542183 37 8 0 -4.142783 -2.799013 -1.688784 38 1 0 -4.015058 -3.707632 -2.005044 39 6 0 -3.179012 1.925912 -2.652830 40 8 0 -4.188155 2.307605 -3.434252 41 8 0 -2.644501 2.625664 -1.813298 42 6 0 1.943975 0.427836 -2.767960 43 6 0 2.793914 -0.685180 -0.760199 44 6 0 3.159320 -1.815005 -1.738029 45 6 0 2.088964 -2.018249 -2.853881 46 6 0 1.094983 -0.849134 -2.891788 47 1 0 2.780592 0.332357 -3.474920 48 1 0 3.251837 -2.730284 -1.134166 49 1 0 2.645557 -2.023003 -3.800698 50 1 0 0.497045 -0.842086 -3.802099 51 1 0 1.948666 -0.994436 -0.140173 52 8 0 2.440746 0.534594 -1.445724 53 8 0 3.891752 -0.382285 0.038449 54 8 0 4.372151 -1.510471 -2.406706 55 1 0 5.016412 -1.266666 -1.719152 56 8 0 1.338347 -3.221579 -2.716890 57 1 0 1.933813 -3.976061 -2.851173 58 6 0 1.221536 1.705409 -3.188196 59 8 0 1.208582 2.652127 -2.226747 60 8 0 0.827012 1.869997 -4.317770 61 6 0 0.789709 3.969465 -2.663209 62 1 0 1.490920 4.345527 -3.411042 63 1 0 -0.217070 3.930018 -3.076299 64 1 0 0.818006 4.589345 -1.767370 65 6 0 4.833909 -0.458837 2.238092 66 6 0 5.802373 1.694601 2.059868 67 6 0 4.598516 2.258364 1.281842 68 6 0 3.323760 1.445836 1.596572 69 6 0 3.608698 -0.064985 1.415198 70 1 0 4.617270 -0.270071 3.299684 71 1 0 4.814381 2.149615 0.214058 72 1 0 3.028444 1.612849 2.637216 73 1 0 2.743432 -0.650168 1.750119 74 1 0 6.732549 2.152269 1.707582 75 8 0 5.977176 0.306564 1.852615 76 8 0 5.570213 2.009586 3.421047 77 1 0 6.389102 1.854796 3.918661 78 8 0 4.451732 3.640101 1.524957 79 1 0 4.496968 3.753706 2.489999 80 8 0 2.212147 1.880312 0.816152 81 1 0 2.464200 1.816084 -0.127364 82 6 0 5.187621 -1.944707 2.110184 83 8 0 6.307860 -2.216557 2.788267 84 8 0 4.521059 -2.771737 1.523880 85 6 0 6.747749 -3.590926 2.751463 86 1 0 6.941525 -3.898345 1.721272 87 1 0 7.663916 -3.614865 3.340197 88 1 0 5.987869 -4.243836 3.187420 89 6 0 -4.666669 3.663081 -3.267102 90 1 0 -3.855843 4.370724 -3.449615 91 1 0 -5.457550 3.779223 -4.006178 92 1 0 -5.055925 3.803402 -2.255859 93 19 0 -0.518205 1.456360 0.041047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0685484 0.0366244 0.0323882 Leave Link 202 at Thu Oct 23 12:33:06 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9198.6431355192 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= 93 NActive= 93 NUniq= 93 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 Oct 23 12:33:06 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= 883 RedAO= T EigKep= 9.96D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 820 830 830 840 840 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:33:09 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:33:10 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.014481 0.029527 -0.018317 Rot= 0.999999 0.001018 0.000492 0.000116 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.85637152414 Leave Link 401 at Thu Oct 23 12:33:29 2014, MaxMem= 1048576000 cpu: 151.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 720000000 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= -3495.96686678760 DIIS: error= 5.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.96686678760 IErMin= 1 ErrMin= 5.25D-03 ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-02 BMatP= 6.02D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.898 Goal= None Shift= 0.000 GapD= 0.898 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.74D-04 MaxDP=4.18D-02 OVMax= 6.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.74D-04 CP: 9.99D-01 E= -3496.08082161232 Delta-E= -0.113954824719 Rises=F Damp=F DIIS: error= 6.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08082161232 IErMin= 2 ErrMin= 6.60D-04 ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 6.02D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03 Coeff-Com: -0.482D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.479D-01 0.105D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.98D-05 MaxDP=9.28D-03 DE=-1.14D-01 OVMax= 1.37D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.52D-05 CP: 9.98D-01 1.06D+00 E= -3496.08079218018 Delta-E= 0.000029432140 Rises=F Damp=F DIIS: error= 9.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08082161232 IErMin= 2 ErrMin= 6.60D-04 ErrMax= 9.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 1.49D-03 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 Coeff-Com: -0.471D-01 0.625D+00 0.422D+00 Coeff-En: 0.000D+00 0.505D+00 0.495D+00 Coeff: -0.115D-01 0.534D+00 0.477D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=6.76D-05 MaxDP=7.42D-03 DE= 2.94D-05 OVMax= 1.35D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.06D-05 CP: 9.99D-01 1.08D+00 3.74D-01 E= -3496.08246029930 Delta-E= -0.001668119121 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08246029930 IErMin= 4 ErrMin= 3.84D-04 ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: -0.181D-01 0.195D+00 0.300D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.140D+00 0.860D+00 Coeff: -0.180D-01 0.194D+00 0.299D+00 0.525D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=3.29D-03 DE=-1.67D-03 OVMax= 7.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 9.99D-01 1.08D+00 5.19D-01 6.01D-01 E= -3496.08272764311 Delta-E= -0.000267343807 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08272764311 IErMin= 5 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 3.68D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.595D-02 0.516D-01 0.150D+00 0.360D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.396D-01 0.960D+00 Coeff: -0.594D-02 0.515D-01 0.149D+00 0.360D+00 0.445D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=9.85D-04 DE=-2.67D-04 OVMax= 2.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 9.99D-01 1.08D+00 5.20D-01 6.93D-01 5.60D-01 E= -3496.08275891298 Delta-E= -0.000031269874 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08275891298 IErMin= 6 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 3.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-03-0.597D-03 0.349D-01 0.111D+00 0.217D+00 0.638D+00 Coeff: -0.639D-03-0.597D-03 0.349D-01 0.111D+00 0.217D+00 0.638D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.79D-04 DE=-3.13D-05 OVMax= 3.42D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 9.99D-01 1.08D+00 5.25D-01 7.04D-01 6.01D-01 CP: 7.30D-01 E= -3496.08275997946 Delta-E= -0.000001066481 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08275997946 IErMin= 7 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-03-0.764D-02 0.179D-02 0.212D-01 0.759D-01 0.379D+00 Coeff-Com: 0.530D+00 Coeff: 0.401D-03-0.764D-02 0.179D-02 0.212D-01 0.759D-01 0.379D+00 Coeff: 0.530D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=1.29D-04 DE=-1.07D-06 OVMax= 1.66D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.68D-07 CP: 9.99D-01 1.08D+00 5.25D-01 7.07D-01 6.12D-01 CP: 7.88D-01 6.36D-01 E= -3496.08276020926 Delta-E= -0.000000229798 Rises=F Damp=F DIIS: error= 8.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08276020926 IErMin= 8 ErrMin= 8.33D-06 ErrMax= 8.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.467D-02-0.233D-02 0.218D-02 0.251D-01 0.168D+00 Coeff-Com: 0.332D+00 0.479D+00 Coeff: 0.304D-03-0.467D-02-0.233D-02 0.218D-02 0.251D-01 0.168D+00 Coeff: 0.332D+00 0.479D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=4.04D-05 DE=-2.30D-07 OVMax= 6.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 9.99D-01 1.08D+00 5.25D-01 7.07D-01 6.14D-01 CP: 8.02D-01 6.89D-01 6.76D-01 E= -3496.08276024322 Delta-E= -0.000000033962 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08276024322 IErMin= 9 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 4.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-04-0.115D-02-0.158D-02-0.265D-02-0.770D-05 0.229D-01 Coeff-Com: 0.875D-01 0.263D+00 0.632D+00 Coeff: 0.929D-04-0.115D-02-0.158D-02-0.265D-02-0.770D-05 0.229D-01 Coeff: 0.875D-01 0.263D+00 0.632D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=8.35D-08 MaxDP=8.52D-06 DE=-3.40D-08 OVMax= 1.55D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 9.99D-01 1.08D+00 5.25D-01 7.08D-01 6.15D-01 CP: 8.06D-01 7.06D-01 7.40D-01 7.72D-01 E= -3496.08276024686 Delta-E= -0.000000003640 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08276024686 IErMin=10 ErrMin= 4.53D-07 ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-10 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04-0.918D-04-0.576D-03-0.163D-02-0.270D-02-0.566D-02 Coeff-Com: 0.116D-01 0.914D-01 0.348D+00 0.560D+00 Coeff: 0.166D-04-0.918D-04-0.576D-03-0.163D-02-0.270D-02-0.566D-02 Coeff: 0.116D-01 0.914D-01 0.348D+00 0.560D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=2.75D-06 DE=-3.64D-09 OVMax= 4.13D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 9.99D-01 1.08D+00 5.25D-01 7.08D-01 6.15D-01 CP: 8.05D-01 7.10D-01 7.56D-01 8.22D-01 7.38D-01 E= -3496.08276024679 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.08276024686 IErMin=11 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-11 BMatP= 5.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-05 0.927D-04-0.142D-03-0.629D-03-0.162D-02-0.628D-02 Coeff-Com: -0.458D-02 0.204D-01 0.125D+00 0.340D+00 0.527D+00 Coeff: -0.173D-05 0.927D-04-0.142D-03-0.629D-03-0.162D-02-0.628D-02 Coeff: -0.458D-02 0.204D-01 0.125D+00 0.340D+00 0.527D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.45D-06 DE= 7.28D-11 OVMax= 3.15D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.63D-09 CP: 9.99D-01 1.08D+00 5.25D-01 7.08D-01 6.15D-01 CP: 8.06D-01 7.12D-01 7.62D-01 8.39D-01 7.75D-01 CP: 6.42D-01 E= -3496.08276024722 Delta-E= -0.000000000431 Rises=F Damp=F DIIS: error= 9.77D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.08276024722 IErMin=12 ErrMin= 9.77D-08 ErrMax= 9.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 9.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-05 0.721D-04-0.173D-04-0.191D-03-0.693D-03-0.328D-02 Coeff-Com: -0.460D-02 0.718D-03 0.328D-01 0.142D+00 0.336D+00 0.497D+00 Coeff: -0.333D-05 0.721D-04-0.173D-04-0.191D-03-0.693D-03-0.328D-02 Coeff: -0.460D-02 0.718D-03 0.328D-01 0.142D+00 0.336D+00 0.497D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.95D-09 MaxDP=6.01D-07 DE=-4.31D-10 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -3496.08276025 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0075 KE= 3.469998049962D+03 PE=-2.657032154980D+04 EE= 1.040559760407D+04 Leave Link 502 at Thu Oct 23 12:39:12 2014, MaxMem= 1048576000 cpu: 2735.1 (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 Oct 23 12:39:12 2014, MaxMem= 1048576000 cpu: 5.0 (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 Oct 23 12:39:12 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 Oct 23 12:40:38 2014, MaxMem= 1048576000 cpu: 686.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.86604603D+00-6.49283621D-01 1.30481444D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002357777 -0.002912046 -0.001159245 2 6 0.002803219 -0.000929900 -0.000541101 3 6 0.000373770 0.000409968 0.000437589 4 6 0.000411353 0.000443489 -0.000064831 5 6 -0.000440311 0.001691144 -0.000175248 6 1 0.000001481 -0.000874351 0.000202391 7 1 0.000395274 0.000947402 -0.000243362 8 1 -0.000268287 -0.000055791 -0.000376621 9 1 -0.000334186 -0.000208063 0.000465893 10 8 0.000413276 0.001629799 0.002026685 11 8 -0.003597667 0.001371345 -0.000581881 12 8 -0.002214821 -0.000414362 -0.000071887 13 1 0.001536460 0.000381396 -0.000055126 14 8 0.000050611 -0.000739190 0.000207981 15 1 -0.000234440 0.000001288 0.000166707 16 6 -0.000560863 0.001182426 -0.001789631 17 8 -0.000051788 -0.000780800 0.002564820 18 8 0.000655247 0.001142915 -0.003360551 19 6 0.000624862 -0.001434936 0.000571356 20 1 -0.000261936 0.001298886 0.000618753 21 1 -0.000035459 -0.000462041 0.000356895 22 1 -0.000871997 0.000223427 -0.000679339 23 6 -0.000407865 0.000061512 -0.001344715 24 6 -0.003921795 0.001540312 -0.000342245 25 6 -0.000030846 0.000434388 0.003092527 26 6 -0.000697447 0.001390823 0.000125590 27 6 0.000950730 -0.001824263 0.000067115 28 1 -0.000036247 -0.000259327 0.000190158 29 1 0.000222330 0.001068054 0.000598547 30 1 0.000594683 0.000353748 0.000404694 31 1 0.000543280 0.001427899 -0.000745569 32 1 -0.000502765 -0.002621323 -0.001764596 33 8 0.002249890 -0.000718920 -0.000138378 34 8 0.003708518 -0.000595536 -0.001956426 35 8 0.004830636 -0.001754571 -0.000846953 36 1 0.000446820 0.001084091 -0.001236358 37 8 -0.000166889 -0.001054862 -0.000224586 38 1 -0.000491324 -0.000211441 -0.000561981 39 6 0.000025460 0.000211793 0.003963811 40 8 -0.000771800 0.000386593 -0.000765359 41 8 0.001643683 -0.000179008 -0.002176574 42 6 -0.002389924 -0.002648178 0.000822518 43 6 -0.000110710 0.000073605 0.000007390 44 6 0.000788715 0.000938957 -0.000383454 45 6 -0.000115107 -0.000929094 0.001112231 46 6 -0.002937763 -0.001111539 0.001267757 47 1 -0.000033930 0.000917787 -0.000508742 48 1 -0.000525425 -0.000112218 -0.000653775 49 1 -0.000562175 0.000736691 -0.000117853 50 1 0.000075839 -0.000341783 -0.000794301 51 1 -0.000226641 -0.000221913 -0.000080823 52 8 0.000146503 0.000267594 -0.001537100 53 8 -0.000132880 -0.000368346 0.001275205 54 8 0.000547598 -0.000221961 0.000441595 55 1 0.000081795 0.000539589 -0.000146767 56 8 -0.003524879 0.000312023 0.000548938 57 1 0.000085557 0.000238170 -0.000200076 58 6 0.006862002 0.002230953 -0.003345516 59 8 -0.002691533 -0.001027356 0.001584511 60 8 -0.002957685 -0.001291991 0.000912887 61 6 0.000475859 -0.000058055 0.001593753 62 1 -0.000714469 -0.000048893 -0.000461299 63 1 -0.001343225 -0.000162413 -0.000787104 64 1 0.000385909 0.000143090 -0.000035708 65 6 0.000902098 -0.000521102 -0.000063139 66 6 0.000263680 0.001191717 0.000865206 67 6 -0.000729408 -0.000546293 0.000705269 68 6 -0.000232143 -0.000311142 -0.002319332 69 6 0.000579547 0.000360919 -0.000329523 70 1 -0.000911777 -0.000071741 -0.000107607 71 1 0.000233950 0.000100241 -0.000183691 72 1 0.001033475 -0.000104021 0.000616988 73 1 -0.000143390 0.000009632 -0.000323498 74 1 -0.000163106 -0.000381129 -0.000576973 75 8 -0.000493752 -0.000673499 0.000652572 76 8 -0.000543491 0.000295303 -0.000716100 77 1 0.000155537 -0.000075254 -0.000110983 78 8 -0.000105605 0.000047431 0.000174542 79 1 0.000047484 0.000138263 0.000131258 80 8 -0.000074219 0.000170812 0.001900640 81 1 -0.000544837 -0.000254086 0.001211134 82 6 0.000431270 -0.000263885 0.000275099 83 8 0.000799907 -0.000159152 -0.000753636 84 8 -0.001056729 0.000739607 0.000437444 85 6 -0.000419877 0.000856358 0.000148488 86 1 0.000042398 -0.000075956 -0.000037548 87 1 0.000035926 -0.000132706 -0.000012433 88 1 0.000007040 -0.000094694 0.000004204 89 6 0.000125510 -0.000742218 0.000042431 90 1 0.000043866 0.000136650 -0.000060986 91 1 -0.000058779 0.000243766 0.000035588 92 1 0.000039800 0.000144856 -0.000012366 93 19 0.000611566 0.001464637 0.003033735 ------------------------------------------------------------------- Cartesian Forces: Max 0.006862002 RMS 0.001203905 Leave Link 716 at Thu Oct 23 12:40:39 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016278334 RMS 0.001835750 Search for a local minimum. Step number 13 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18357D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.42D-03 DEPred=-5.68D-03 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 6.0000D-01 1.3692D+00 Trust test= 6.02D-01 RLast= 4.56D-01 DXMaxT set to 6.00D-01 ITU= 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00297 0.00301 0.00310 0.00323 Eigenvalues --- 0.00393 0.00492 0.00505 0.00587 0.00620 Eigenvalues --- 0.00716 0.00805 0.00808 0.00834 0.00883 Eigenvalues --- 0.00992 0.01005 0.01032 0.01138 0.01220 Eigenvalues --- 0.01345 0.01387 0.01483 0.01492 0.01495 Eigenvalues --- 0.01500 0.01510 0.01512 0.01539 0.01566 Eigenvalues --- 0.01593 0.01602 0.01616 0.01636 0.01669 Eigenvalues --- 0.01690 0.01708 0.01756 0.01833 0.02113 Eigenvalues --- 0.02121 0.02224 0.02241 0.02307 0.02338 Eigenvalues --- 0.02657 0.02848 0.03024 0.03154 0.03223 Eigenvalues --- 0.03375 0.03539 0.04304 0.04337 0.04415 Eigenvalues --- 0.04492 0.04552 0.04562 0.04586 0.04715 Eigenvalues --- 0.04805 0.04838 0.04853 0.04985 0.05047 Eigenvalues --- 0.05089 0.05132 0.05242 0.05251 0.05355 Eigenvalues --- 0.05434 0.05495 0.05551 0.05735 0.05790 Eigenvalues --- 0.06018 0.06204 0.06260 0.06399 0.06473 Eigenvalues --- 0.06531 0.06706 0.06747 0.06949 0.07029 Eigenvalues --- 0.07063 0.07176 0.07188 0.07253 0.07283 Eigenvalues --- 0.07353 0.07574 0.07611 0.08069 0.08365 Eigenvalues --- 0.08449 0.09189 0.09613 0.09686 0.09917 Eigenvalues --- 0.10147 0.10336 0.10354 0.10360 0.10486 Eigenvalues --- 0.10790 0.10809 0.10826 0.10886 0.10989 Eigenvalues --- 0.11189 0.11552 0.11975 0.12676 0.13132 Eigenvalues --- 0.14725 0.14862 0.14950 0.15425 0.15653 Eigenvalues --- 0.15759 0.15901 0.15995 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16018 0.16042 0.16089 Eigenvalues --- 0.16178 0.16309 0.16738 0.16901 0.17248 Eigenvalues --- 0.17637 0.18320 0.18471 0.18900 0.19118 Eigenvalues --- 0.19314 0.19388 0.19721 0.19887 0.20006 Eigenvalues --- 0.20312 0.20547 0.20863 0.21876 0.23373 Eigenvalues --- 0.23791 0.23952 0.24568 0.24847 0.24896 Eigenvalues --- 0.24957 0.24980 0.24987 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25025 0.25176 0.25447 Eigenvalues --- 0.25556 0.25703 0.25952 0.26007 0.26177 Eigenvalues --- 0.26208 0.26402 0.26634 0.26902 0.27131 Eigenvalues --- 0.27203 0.28985 0.29206 0.29339 0.29825 Eigenvalues --- 0.30376 0.30656 0.31065 0.31159 0.31326 Eigenvalues --- 0.31458 0.31505 0.31558 0.31594 0.31620 Eigenvalues --- 0.31685 0.31731 0.31850 0.31915 0.31944 Eigenvalues --- 0.31971 0.32024 0.32094 0.32225 0.32526 Eigenvalues --- 0.33475 0.33639 0.33964 0.33989 0.34219 Eigenvalues --- 0.34226 0.34238 0.34242 0.34247 0.34340 Eigenvalues --- 0.34416 0.34450 0.34463 0.35525 0.38424 Eigenvalues --- 0.38931 0.39422 0.39929 0.40475 0.40877 Eigenvalues --- 0.40913 0.41132 0.41352 0.42065 0.42710 Eigenvalues --- 0.43008 0.43108 0.43242 0.43367 0.43649 Eigenvalues --- 0.43863 0.44057 0.44167 0.44316 0.44502 Eigenvalues --- 0.44694 0.45006 0.45612 0.45791 0.46696 Eigenvalues --- 0.48224 0.50937 0.51657 0.52522 0.53161 Eigenvalues --- 0.54496 0.55018 0.56539 0.56595 0.57132 Eigenvalues --- 0.57731 0.57976 0.58051 0.58087 0.58127 Eigenvalues --- 0.58180 0.63599 0.78622 0.96031 0.97485 Eigenvalues --- 0.98703 0.99061 2.54170 RFO step: Lambda=-9.36487650D-03 EMin= 2.64001088D-03 Quartic linear search produced a step of -0.19303. Iteration 1 RMS(Cart)= 0.21052526 RMS(Int)= 0.00404384 Iteration 2 RMS(Cart)= 0.01663504 RMS(Int)= 0.00033954 Iteration 3 RMS(Cart)= 0.00009389 RMS(Int)= 0.00033873 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00033873 ITry= 1 IFail=0 DXMaxC= 1.30D+00 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 2.54195 0.00093 -0.00031 0.00195 0.00165 2.54360 R2 2.58447 -0.00370 0.00017 -0.00623 -0.00605 2.57842 R3 2.86148 -0.00086 0.00044 -0.00334 -0.00290 2.85858 R4 2.88310 -0.00081 -0.00008 -0.00058 -0.00069 2.88241 R5 2.05734 0.00014 -0.00020 0.00210 0.00190 2.05924 R6 2.71009 -0.00040 -0.00049 0.00579 0.00531 2.71540 R7 2.66930 -0.00230 -0.00013 0.00000 -0.00013 2.66917 R8 2.89622 -0.00028 -0.00018 0.00290 0.00272 2.89894 R9 2.07662 0.00012 -0.00020 0.00152 0.00132 2.07794 R10 2.67372 -0.00006 0.00076 -0.00350 -0.00274 2.67098 R11 2.85971 0.00106 0.00010 0.00083 0.00093 2.86064 R12 2.07615 -0.00003 -0.00011 0.00079 0.00067 2.07682 R13 2.69866 0.00067 -0.00015 0.00190 0.00175 2.70042 R14 2.03839 -0.00034 -0.00010 -0.00037 -0.00047 2.03792 R15 2.70689 -0.00072 0.00013 -0.00130 -0.00116 2.70573 R16 1.83321 0.00056 0.00010 0.00047 0.00057 1.83378 R17 1.83286 0.00016 0.00020 -0.00080 -0.00060 1.83227 R18 2.52163 0.00302 0.00095 0.00304 0.00399 2.52562 R19 2.30480 0.00255 -0.00083 0.00721 0.00639 2.31119 R20 2.70940 0.00099 -0.00002 0.00393 0.00391 2.71330 R21 2.06963 -0.00101 0.00052 -0.00621 -0.00569 2.06394 R22 2.05988 0.00009 0.00002 0.00020 0.00022 2.06011 R23 2.06233 0.00099 -0.00005 0.00265 0.00260 2.06493 R24 2.91609 -0.00187 -0.00028 -0.00475 -0.00501 2.91108 R25 2.07278 -0.00014 -0.00046 0.00267 0.00221 2.07498 R26 2.68376 -0.00152 -0.00049 0.00152 0.00102 2.68477 R27 2.89579 0.00013 0.00056 -0.00346 -0.00291 2.89288 R28 2.90785 -0.00523 -0.00419 0.00762 0.00350 2.91135 R29 2.07574 0.00110 -0.00011 0.00335 0.00325 2.07899 R30 2.70612 -0.00078 0.00135 -0.00855 -0.00721 2.69891 R31 2.63132 -0.00595 -0.00322 0.01412 0.01090 2.64222 R32 2.94054 0.00056 0.00049 0.00069 0.00118 2.94171 R33 2.07923 -0.00037 -0.00024 0.00118 0.00094 2.08017 R34 2.66550 0.00380 0.00012 0.00534 0.00546 2.67096 R35 2.91635 0.00138 0.00033 0.00464 0.00492 2.92127 R36 2.08015 -0.00057 -0.00004 -0.00073 -0.00077 2.07938 R37 2.67876 0.00069 -0.00032 0.00311 0.00279 2.68155 R38 2.07207 -0.00010 -0.00025 0.00144 0.00120 2.07326 R39 4.96342 0.00243 -0.01818 0.12284 0.10466 5.06808 R40 2.74022 -0.00752 -0.00182 0.00028 -0.00154 2.73869 R41 1.85119 -0.00026 0.00009 0.00027 0.00035 1.85154 R42 1.83403 0.00032 0.00022 -0.00079 -0.00057 1.83346 R43 2.51744 0.00097 -0.00115 0.00794 0.00678 2.52422 R44 2.29908 -0.00088 0.00090 -0.00496 -0.00406 2.29502 R45 2.73471 -0.00026 0.00063 -0.00338 -0.00275 2.73196 R46 2.90722 -0.00401 -0.00067 0.00064 -0.00001 2.90720 R47 2.07770 0.00022 -0.00035 0.00265 0.00230 2.08000 R48 2.67681 0.00006 -0.00036 0.00515 0.00480 2.68161 R49 2.88498 -0.00005 0.00032 -0.00147 -0.00115 2.88383 R50 2.90685 0.00113 0.00100 -0.00309 -0.00210 2.90476 R51 2.06535 0.00019 -0.00098 0.00673 0.00575 2.07110 R52 2.72705 0.00153 0.00045 0.00155 0.00200 2.72905 R53 2.62858 0.00082 0.00005 0.00359 0.00364 2.63221 R54 2.94706 0.00069 0.00146 -0.00888 -0.00742 2.93964 R55 2.07951 -0.00031 -0.00034 0.00164 0.00130 2.08081 R56 2.67970 0.00047 -0.00006 0.00039 0.00033 2.68003 R57 2.90076 -0.00395 -0.00308 0.00842 0.00535 2.90610 R58 2.07550 -0.00019 -0.00019 0.00073 0.00054 2.07605 R59 2.69258 0.00138 -0.00017 0.00426 0.00409 2.69667 R60 2.05819 0.00062 -0.00011 0.00170 0.00159 2.05978 R61 2.72294 0.00177 0.00050 -0.00254 -0.00205 2.72089 R62 1.83920 0.00009 0.00029 -0.00138 -0.00109 1.83811 R63 1.83396 -0.00010 0.00008 -0.00034 -0.00026 1.83371 R64 2.54996 0.00057 0.00009 0.00037 0.00045 2.55041 R65 2.28233 -0.00006 -0.00009 0.00073 0.00064 2.28297 R66 2.73934 0.00013 0.00033 -0.00039 -0.00006 2.73928 R67 2.06350 -0.00016 -0.00006 -0.00002 -0.00008 2.06342 R68 2.05781 0.00155 0.00023 0.00161 0.00184 2.05965 R69 2.05935 0.00006 -0.00006 0.00044 0.00038 2.05973 R70 2.88666 -0.00026 -0.00123 0.00630 0.00506 2.89172 R71 2.07830 0.00006 -0.00033 0.00212 0.00178 2.08009 R72 2.70006 -0.00053 0.00024 -0.00116 -0.00092 2.69914 R73 2.89645 -0.00089 0.00004 -0.00214 -0.00210 2.89436 R74 2.91068 -0.00069 -0.00038 0.00120 0.00083 2.91151 R75 2.06905 -0.00011 -0.00017 0.00098 0.00081 2.06986 R76 2.67258 0.00058 -0.00010 0.00201 0.00191 2.67449 R77 2.67643 -0.00068 -0.00032 0.00051 0.00020 2.67663 R78 2.91793 -0.00074 -0.00036 -0.00169 -0.00205 2.91589 R79 2.06887 0.00021 -0.00030 0.00218 0.00188 2.07075 R80 2.66569 0.00024 0.00009 0.00031 0.00040 2.66609 R81 2.92552 0.00001 0.00157 -0.00888 -0.00731 2.91820 R82 2.06840 0.00029 -0.00030 0.00246 0.00216 2.07056 R83 2.69477 -0.00125 0.00209 -0.01568 -0.01359 2.68118 R84 2.07293 0.00001 -0.00040 0.00240 0.00200 2.07493 R85 1.83426 0.00009 0.00012 -0.00066 -0.00054 1.83372 R86 1.83825 0.00015 0.00024 -0.00107 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-0.82896 -0.00017 0.00008 -0.00135 -0.00127 -0.83023 D220 1.21354 0.00009 0.00154 -0.00576 -0.00421 1.20934 D221 -0.88277 0.00015 -0.00185 -0.00592 -0.00777 -0.89054 D222 1.18612 -0.00023 -0.00137 -0.01696 -0.01832 1.16780 D223 -3.06585 -0.00077 -0.00310 -0.01057 -0.01367 -3.07952 D224 1.16669 0.00026 -0.00139 -0.00684 -0.00822 1.15846 D225 -3.04760 -0.00011 -0.00090 -0.01787 -0.01878 -3.06638 D226 -1.01638 -0.00065 -0.00264 -0.01149 -0.01413 -1.03051 D227 -3.06006 0.00034 -0.00007 -0.00839 -0.00846 -3.06852 D228 -0.99117 -0.00004 0.00041 -0.01942 -0.01901 -1.01018 D229 1.04005 -0.00058 -0.00132 -0.01304 -0.01436 1.02569 D230 -0.84861 0.00001 -0.00089 0.00741 0.00653 -0.84207 D231 1.32689 0.00009 -0.00273 0.00812 0.00539 1.33227 D232 -2.88563 0.00000 -0.00146 0.00645 0.00499 -2.88064 D233 -1.14328 0.00172 0.00411 0.00529 0.00939 -1.13389 D234 0.92967 0.00040 0.00094 0.01639 0.01732 0.94700 D235 3.02656 0.00008 0.00081 0.01408 0.01488 3.04145 D236 3.05392 0.00189 0.00510 0.01253 0.01762 3.07154 D237 -1.15631 0.00057 0.00193 0.02362 0.02555 -1.13076 D238 0.94058 0.00026 0.00180 0.02132 0.02311 0.96369 D239 1.03667 0.00263 0.00480 0.00974 0.01454 1.05121 D240 3.10962 0.00131 0.00163 0.02084 0.02247 3.13210 D241 -1.07667 0.00099 0.00150 0.01854 0.02003 -1.05664 D242 0.98483 0.00053 0.00310 -0.00342 -0.00033 0.98450 D243 -1.17492 -0.00020 0.00267 -0.00927 -0.00658 -1.18151 D244 3.06178 0.00036 0.00119 -0.00274 -0.00156 3.06022 D245 3.13745 -0.00022 0.00157 -0.00924 -0.00768 3.12978 D246 0.04381 -0.00017 0.00021 -0.00657 -0.00636 0.03745 D247 1.04587 0.00000 -0.00033 0.00130 0.00097 1.04684 D248 3.13128 0.00000 -0.00020 0.00100 0.00079 3.13208 D249 -1.06370 0.00002 -0.00014 0.00107 0.00094 -1.06276 Item Value Threshold Converged? Maximum Force 0.016278 0.000450 NO RMS Force 0.001836 0.000300 NO Maximum Displacement 1.296980 0.001800 NO RMS Displacement 0.222744 0.001200 NO Predicted change in Energy=-6.675085D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:40:39 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974047 -0.203850 2.387422 2 6 0 -3.977308 -0.681447 0.227702 3 6 0 -5.300345 -0.274840 0.868640 4 6 0 -5.356660 -0.903632 2.266768 5 6 0 -4.098346 -0.561213 3.035498 6 1 0 -6.126629 -0.674243 0.262961 7 1 0 -6.223184 -0.485154 2.797643 8 1 0 -4.152914 -0.560383 4.112535 9 1 0 -3.915216 -1.761503 0.097041 10 8 0 -2.870185 -0.234564 1.027286 11 8 0 -3.705593 0.031157 -0.961170 12 8 0 -5.376855 1.127642 1.026611 13 1 0 -5.214006 1.521012 0.154598 14 8 0 -5.519028 -2.307489 2.054966 15 1 0 -5.507415 -2.754572 2.915253 16 6 0 -1.649522 0.318922 2.897903 17 8 0 -1.381384 0.577864 4.181370 18 8 0 -0.768587 0.565555 2.086162 19 6 0 -2.262704 0.498790 5.312121 20 1 0 -2.521687 -0.536500 5.544462 21 1 0 -1.686915 0.917120 6.137906 22 1 0 -3.161610 1.100936 5.159109 23 6 0 -2.819374 0.489382 -3.015416 24 6 0 -1.225047 -0.965115 -1.850968 25 6 0 -1.918758 -2.180712 -2.494858 26 6 0 -3.437927 -1.884051 -2.660379 27 6 0 -3.833403 -0.431227 -2.310223 28 1 0 -2.862712 0.323271 -4.099947 29 1 0 -1.809860 -3.015227 -1.785325 30 1 0 -3.640768 -1.980020 -3.737615 31 1 0 -4.850524 -0.251647 -2.680219 32 1 0 -1.609345 -0.926404 -0.820845 33 8 0 -1.505932 0.263232 -2.523302 34 8 0 0.164114 -1.014897 -1.700221 35 8 0 -1.402065 -2.525141 -3.764557 36 1 0 -0.552396 -2.989949 -3.616186 37 8 0 -4.278873 -2.764281 -1.931264 38 1 0 -4.170077 -3.659662 -2.288747 39 6 0 -3.123290 1.956194 -2.699850 40 8 0 -4.114261 2.400184 -3.477738 41 8 0 -2.537664 2.614979 -1.864392 42 6 0 1.861455 0.382944 -2.726144 43 6 0 2.711625 -0.684183 -0.691804 44 6 0 3.117196 -1.812797 -1.653319 45 6 0 2.063886 -2.059239 -2.771203 46 6 0 1.041612 -0.913008 -2.849109 47 1 0 2.702208 0.310577 -3.432833 48 1 0 3.221665 -2.724294 -1.044456 49 1 0 2.630026 -2.072993 -3.712591 50 1 0 0.468126 -0.932565 -3.775827 51 1 0 1.862493 -1.007570 -0.078965 52 8 0 2.343557 0.520211 -1.398580 53 8 0 3.798067 -0.375781 0.123499 54 8 0 4.327373 -1.480159 -2.313736 55 1 0 4.953524 -1.197367 -1.625199 56 8 0 1.336414 -3.276276 -2.610033 57 1 0 1.944351 -4.023561 -2.726514 58 6 0 1.101161 1.633596 -3.158204 59 8 0 0.931896 2.527873 -2.161663 60 8 0 0.656113 1.754758 -4.274782 61 6 0 0.329877 3.785675 -2.557580 62 1 0 0.964306 4.278576 -3.297061 63 1 0 -0.664599 3.617815 -2.970823 64 1 0 0.276756 4.378941 -1.644766 65 6 0 4.728313 -0.490770 2.338393 66 6 0 5.660369 1.686245 2.200572 67 6 0 4.444201 2.239868 1.433624 68 6 0 3.190295 1.390886 1.730041 69 6 0 3.503344 -0.104688 1.506527 70 1 0 4.495928 -0.324950 3.401464 71 1 0 4.662553 2.159149 0.362843 72 1 0 2.905676 1.516413 2.780651 73 1 0 2.646694 -0.718907 1.813947 74 1 0 6.582520 2.161661 1.849364 75 8 0 5.859004 0.303103 1.975894 76 8 0 5.428217 1.980670 3.566455 77 1 0 6.251147 1.830441 4.058208 78 8 0 4.263610 3.612279 1.706252 79 1 0 4.310544 3.709418 2.672570 80 8 0 2.068564 1.823748 0.976779 81 1 0 2.342349 1.785955 0.040145 82 6 0 5.102734 -1.968343 2.188499 83 8 0 6.245348 -2.233574 2.833537 84 8 0 4.428865 -2.796164 1.611773 85 6 0 6.696884 -3.602407 2.778588 86 1 0 6.865489 -3.904658 1.742261 87 1 0 7.629531 -3.621977 3.341347 88 1 0 5.956126 -4.265434 3.232254 89 6 0 -4.514962 3.776651 -3.291196 90 1 0 -3.666993 4.440747 -3.470017 91 1 0 -5.302544 3.948708 -4.023321 92 1 0 -4.888796 3.926941 -2.275581 93 19 0 -0.733860 1.369425 0.254024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0712728 0.0376620 0.0337496 Leave Link 202 at Thu Oct 23 12:40:39 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9317.0810885846 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= 93 NActive= 93 NUniq= 93 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 Oct 23 12:40:39 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= 883 RedAO= T EigKep= 9.81D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 849 849 849 849 849 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:40:42 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:40:42 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.024350 0.006883 -0.002905 Rot= 0.999997 0.001124 0.002052 0.000603 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.81212604532 Leave Link 401 at Thu Oct 23 12:41:01 2014, MaxMem= 1048576000 cpu: 152.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3495.90888626148 DIIS: error= 4.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.90888626148 IErMin= 1 ErrMin= 4.43D-03 ErrMax= 4.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-02 BMatP= 6.95D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 GapD= 0.899 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.66D-04 MaxDP=4.19D-02 OVMax= 5.08D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.65D-04 CP: 9.98D-01 E= -3496.02722113949 Delta-E= -0.118334878007 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02722113949 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-03 BMatP= 6.95D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.371D-01 0.963D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.366D-01 0.963D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=2.70D-02 DE=-1.18D-01 OVMax= 5.43D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-04 CP: 9.98D-01 9.59D-01 E= -3496.01651122146 Delta-E= 0.010709918026 Rises=F Damp=F DIIS: error= 2.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.02722113949 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 5.26D-03 IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01 Coeff-Com: -0.396D-01 0.691D+00 0.349D+00 Coeff-En: 0.000D+00 0.728D+00 0.272D+00 Coeff: -0.640D-02 0.722D+00 0.284D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=1.85D-02 DE= 1.07D-02 OVMax= 3.33D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.55D-05 CP: 9.98D-01 1.01D+00 4.86D-01 E= -3496.03191070725 Delta-E= -0.015399485792 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03191070725 IErMin= 4 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-04 BMatP= 5.26D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: -0.213D-01 0.265D+00 0.506D-01 0.706D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-01 0.264D+00 0.504D-01 0.707D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=2.06D-03 DE=-1.54D-02 OVMax= 3.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 9.98D-01 1.03D+00 4.04D-01 7.08D-01 E= -3496.03218463428 Delta-E= -0.000273927031 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03218463428 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-05 BMatP= 3.77D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 EnCoef did 5 forward-backward iterations Coeff-Com: -0.812D-02 0.854D-01-0.887D-02 0.433D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.213D-02 0.998D+00 Coeff: -0.811D-02 0.853D-01-0.886D-02 0.432D+00 0.499D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=1.08D-03 DE=-2.74D-04 OVMax= 1.35D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.12D-06 CP: 9.98D-01 1.03D+00 4.02D-01 8.34D-01 6.33D-01 E= -3496.03223080730 Delta-E= -0.000046173014 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03223080730 IErMin= 6 ErrMin= 2.86D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 5.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.179D-01-0.917D-02 0.153D+00 0.246D+00 0.595D+00 Coeff: -0.214D-02 0.179D-01-0.917D-02 0.153D+00 0.246D+00 0.595D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=3.93D-04 DE=-4.62D-05 OVMax= 3.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 9.98D-01 1.03D+00 4.05D-01 8.47D-01 6.71D-01 CP: 7.38D-01 E= -3496.03223245533 Delta-E= -0.000001648034 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03223245533 IErMin= 7 ErrMin= 2.49D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-04-0.280D-02-0.490D-02 0.311D-01 0.857D-01 0.398D+00 Coeff-Com: 0.493D+00 Coeff: -0.675D-04-0.280D-02-0.490D-02 0.311D-01 0.857D-01 0.398D+00 Coeff: 0.493D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.00D-04 DE=-1.65D-06 OVMax= 2.17D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.86D-07 CP: 9.98D-01 1.03D+00 4.05D-01 8.49D-01 6.80D-01 CP: 8.05D-01 5.76D-01 E= -3496.03223313505 Delta-E= -0.000000679715 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03223313505 IErMin= 8 ErrMin= 8.17D-06 ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 9.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-03-0.411D-02-0.189D-02 0.146D-03 0.226D-01 0.172D+00 Coeff-Com: 0.312D+00 0.499D+00 Coeff: 0.226D-03-0.411D-02-0.189D-02 0.146D-03 0.226D-01 0.172D+00 Coeff: 0.312D+00 0.499D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=5.90D-05 DE=-6.80D-07 OVMax= 4.92D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 9.98D-01 1.03D+00 4.05D-01 8.49D-01 6.85D-01 CP: 8.12D-01 6.35D-01 6.69D-01 E= -3496.03223322217 Delta-E= -0.000000087122 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03223322217 IErMin= 9 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.148D-02-0.239D-03-0.358D-02-0.235D-03 0.278D-01 Coeff-Com: 0.807D-01 0.231D+00 0.666D+00 Coeff: 0.105D-03-0.148D-02-0.239D-03-0.358D-02-0.235D-03 0.278D-01 Coeff: 0.807D-01 0.231D+00 0.666D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.18D-05 DE=-8.71D-08 OVMax= 2.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.01D-08 CP: 9.98D-01 1.03D+00 4.05D-01 8.49D-01 6.85D-01 CP: 8.18D-01 6.48D-01 7.16D-01 8.37D-01 E= -3496.03223322653 Delta-E= -0.000000004366 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.03223322653 IErMin=10 ErrMin= 5.40D-07 ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-10 BMatP= 5.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-04-0.357D-03 0.780D-04-0.190D-02-0.235D-02-0.274D-02 Coeff-Com: 0.113D-01 0.729D-01 0.354D+00 0.569D+00 Coeff: 0.326D-04-0.357D-03 0.780D-04-0.190D-02-0.235D-02-0.274D-02 Coeff: 0.113D-01 0.729D-01 0.354D+00 0.569D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=3.96D-06 DE=-4.37D-09 OVMax= 6.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 9.98D-01 1.03D+00 4.05D-01 8.49D-01 6.86D-01 CP: 8.19D-01 6.51D-01 7.31D-01 8.78D-01 7.51D-01 E= -3496.03223322683 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.03223322683 IErMin=11 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 8.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05 0.267D-04 0.867D-04-0.562D-03-0.137D-02-0.623D-02 Coeff-Com: -0.620D-02 0.723D-02 0.106D+00 0.335D+00 0.566D+00 Coeff: 0.259D-05 0.267D-04 0.867D-04-0.562D-03-0.137D-02-0.623D-02 Coeff: -0.620D-02 0.723D-02 0.106D+00 0.335D+00 0.566D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.93D-06 DE=-3.00D-10 OVMax= 2.97D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 9.98D-01 1.03D+00 4.05D-01 8.49D-01 6.86D-01 CP: 8.19D-01 6.52D-01 7.35D-01 8.95D-01 8.18D-01 CP: 7.17D-01 E= -3496.03223322718 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.03223322718 IErMin=12 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-05 0.585D-04 0.429D-04-0.119D-03-0.565D-03-0.350D-02 Coeff-Com: -0.519D-02-0.450D-02 0.226D-01 0.140D+00 0.357D+00 0.494D+00 Coeff: -0.207D-05 0.585D-04 0.429D-04-0.119D-03-0.565D-03-0.350D-02 Coeff: -0.519D-02-0.450D-02 0.226D-01 0.140D+00 0.357D+00 0.494D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=6.03D-09 MaxDP=8.44D-07 DE=-3.42D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -3496.03223323 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0074 KE= 3.470501357185D+03 PE=-2.680814882595D+04 EE= 1.052453414695D+04 Leave Link 502 at Thu Oct 23 12:47:05 2014, MaxMem= 1048576000 cpu: 2898.7 (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 Oct 23 12:47:06 2014, MaxMem= 1048576000 cpu: 5.2 (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 Oct 23 12:47:06 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 Oct 23 12:48:37 2014, MaxMem= 1048576000 cpu: 726.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.40153856D+00-9.33648968D-01 2.17093215D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001320204 -0.003009199 0.002720470 2 6 0.002998829 0.000730559 -0.007334318 3 6 0.000520620 -0.000483290 0.000979204 4 6 -0.000988908 -0.000604142 -0.000741075 5 6 0.001051381 0.002446553 0.000045242 6 1 0.000678016 -0.000464522 0.000542785 7 1 0.000549636 0.000616766 -0.000176481 8 1 0.000650089 0.000127379 0.000906342 9 1 -0.000775832 -0.001294675 -0.000965117 10 8 -0.000458331 -0.000626134 0.002561659 11 8 -0.012923802 -0.001989506 0.007349234 12 8 -0.001231502 -0.000193519 0.000264349 13 1 0.000813298 0.000310494 -0.000512002 14 8 0.001259286 0.001413844 -0.000171012 15 1 -0.000626257 -0.000507620 0.000463311 16 6 -0.002736680 -0.001569839 0.015633343 17 8 -0.000927020 -0.001563486 -0.004424461 18 8 -0.005946387 -0.049750645 0.106173281 19 6 -0.001711931 0.001451597 0.000791555 20 1 0.000255807 -0.001219106 -0.000858770 21 1 0.000115974 -0.000270749 -0.000180919 22 1 -0.000234638 -0.000034142 -0.000923871 23 6 0.002482842 -0.000020079 0.000429809 24 6 -0.000736430 0.000148408 -0.000500447 25 6 0.002791668 0.001138599 0.001970485 26 6 -0.001907953 0.000865003 0.000791385 27 6 0.004837843 -0.002736091 -0.004009093 28 1 0.000812352 0.001231934 0.000717835 29 1 0.000261654 0.000703715 -0.000202085 30 1 0.000797604 0.001365307 0.000151969 31 1 0.000718935 0.000216710 0.001310932 32 1 0.005142197 0.000219857 -0.003140947 33 8 0.000463249 -0.004463057 -0.001818930 34 8 -0.001631932 -0.002753941 -0.001711410 35 8 0.003616514 -0.003395867 -0.000673305 36 1 -0.001151590 0.001453619 0.000421658 37 8 0.000139722 0.001782369 0.002954724 38 1 -0.000241447 -0.000348413 -0.000340605 39 6 0.000609677 0.000782717 -0.003979597 40 8 -0.000145496 0.000299981 0.001754349 41 8 -0.003664208 0.001389538 0.000115147 42 6 0.002511918 0.003003760 -0.000927965 43 6 -0.002412273 -0.002270178 -0.001906568 44 6 -0.000470747 0.000357831 -0.000442799 45 6 -0.001850653 -0.002228321 0.000270133 46 6 -0.001496410 -0.000200353 0.002001945 47 1 0.000299429 -0.000965942 0.000937838 48 1 0.000527190 0.000641095 -0.000346747 49 1 -0.000920156 0.000642649 -0.000200167 50 1 0.000903133 0.000210288 -0.000196774 51 1 0.000687861 0.000704483 -0.001445289 52 8 0.003311649 -0.001118899 0.003160566 53 8 0.000583028 0.002164616 0.001678285 54 8 0.000255852 -0.000759599 0.000260472 55 1 0.000215302 0.000507215 0.000324003 56 8 -0.004712655 0.001648962 -0.000745790 57 1 0.000743673 0.000776709 -0.000373929 58 6 -0.012438588 -0.004226434 0.006890105 59 8 0.002917145 0.001972635 -0.002510171 60 8 0.004416876 0.002393591 -0.002325136 61 6 0.001281129 -0.000611835 -0.001309048 62 1 0.000178425 0.000256062 -0.000071642 63 1 0.001225127 0.000154144 0.000895970 64 1 0.000073609 -0.000019500 -0.000065508 65 6 0.000330322 -0.000320226 -0.002072208 66 6 0.000297942 0.001112911 0.000303787 67 6 0.000109830 -0.000832502 0.000455960 68 6 -0.000099412 -0.000273770 0.002948815 69 6 0.000164776 -0.000371481 0.000631886 70 1 -0.000872407 0.000065142 -0.000567798 71 1 0.000175692 0.000294052 0.000384339 72 1 0.000773653 0.000358131 0.000224255 73 1 0.000434849 0.000904793 0.000150408 74 1 -0.000354669 -0.000352331 -0.000167934 75 8 -0.000206685 -0.000791277 0.000956375 76 8 -0.000623088 0.000005373 -0.000763554 77 1 0.000357660 -0.000084925 0.000025279 78 8 0.000239847 -0.000079853 -0.000383340 79 1 0.000048718 -0.000160530 0.000420348 80 8 0.001556672 -0.000682653 -0.002599648 81 1 -0.004196021 0.000863628 -0.002585013 82 6 0.001553441 -0.000168758 0.000206009 83 8 -0.000251410 0.000390032 -0.000982820 84 8 -0.000781107 0.000224533 0.000793207 85 6 -0.000295654 0.000208049 -0.000134491 86 1 -0.000017548 0.000004501 -0.000002451 87 1 -0.000054499 0.000070929 -0.000001218 88 1 -0.000036289 -0.000024792 -0.000013241 89 6 -0.000213619 -0.000161772 -0.000095304 90 1 -0.000071003 0.000137522 -0.000155456 91 1 0.000043483 0.000137506 0.000152491 92 1 -0.000131410 0.000205960 0.000034919 93 19 0.011441025 0.054891900 -0.117100011 ------------------------------------------------------------------- Cartesian Forces: Max 0.117100011 RMS 0.010700069 Leave Link 716 at Thu Oct 23 12:48:37 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 0.628178762 RMS 0.061301213 Search for a local minimum. Step number 14 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61301D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 DE= 5.05D-02 DEPred=-6.68D-03 R=-7.57D+00 Trust test=-7.57D+00 RLast= 5.41D-01 DXMaxT set to 3.00D-01 ITU= -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70699. Iteration 1 RMS(Cart)= 0.15891763 RMS(Int)= 0.00222578 Iteration 2 RMS(Cart)= 0.00586351 RMS(Int)= 0.00007381 Iteration 3 RMS(Cart)= 0.00001454 RMS(Int)= 0.00007371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007371 ITry= 1 IFail=0 DXMaxC= 9.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54360 -0.03794 -0.00117 0.00000 -0.00117 2.54243 R2 2.57842 0.17080 0.00427 0.00000 0.00427 2.58269 R3 2.85858 0.01111 0.00205 0.00000 0.00205 2.86063 R4 2.88241 0.02929 0.00049 0.00000 0.00049 2.88290 R5 2.05924 0.00135 -0.00134 0.00000 -0.00134 2.05790 R6 2.71540 0.13650 -0.00375 0.00000 -0.00375 2.71165 R7 2.66917 0.12513 0.00009 0.00000 0.00009 2.66926 R8 2.89894 -0.04084 -0.00192 0.00000 -0.00192 2.89701 R9 2.07794 -0.00064 -0.00093 0.00000 -0.00093 2.07701 R10 2.67098 0.00011 0.00194 0.00000 0.00194 2.67292 R11 2.86064 -0.09131 -0.00066 0.00000 -0.00066 2.85998 R12 2.07682 -0.00028 -0.00048 0.00000 -0.00048 2.07635 R13 2.70042 -0.00101 -0.00124 0.00000 -0.00124 2.69918 R14 2.03792 0.00087 0.00033 0.00000 0.00033 2.03825 R15 2.70573 0.09519 0.00082 0.00000 0.00082 2.70655 R16 1.83378 0.00072 -0.00040 0.00000 -0.00040 1.83338 R17 1.83227 0.00064 0.00042 0.00000 0.00042 1.83269 R18 2.52562 -0.00620 -0.00282 0.00000 -0.00282 2.52280 R19 2.31119 -0.08478 -0.00452 0.00000 -0.00452 2.30667 R20 2.71330 0.00005 -0.00276 0.00000 -0.00276 2.71054 R21 2.06394 0.00091 0.00403 0.00000 0.00403 2.06797 R22 2.06011 -0.00018 -0.00016 0.00000 -0.00016 2.05995 R23 2.06493 0.00031 -0.00184 0.00000 -0.00184 2.06309 R24 2.91108 0.05839 0.00354 0.00000 0.00354 2.91462 R25 2.07498 -0.00093 -0.00156 0.00000 -0.00156 2.07342 R26 2.68477 -0.05507 -0.00072 0.00000 -0.00072 2.68406 R27 2.89288 0.00293 0.00206 0.00000 0.00206 2.89493 R28 2.91135 0.01316 -0.00247 0.00000 -0.00248 2.90886 R29 2.07899 -0.11644 -0.00230 0.00000 -0.00230 2.07669 R30 2.69891 -0.08357 0.00510 0.00000 0.00510 2.70401 R31 2.64222 -0.00762 -0.00771 0.00000 -0.00771 2.63451 R32 2.94171 0.02460 -0.00083 0.00000 -0.00083 2.94088 R33 2.08017 -0.00064 -0.00066 0.00000 -0.00066 2.07950 R34 2.67096 0.00160 -0.00386 0.00000 -0.00386 2.66710 R35 2.92127 -0.00585 -0.00348 0.00000 -0.00346 2.91781 R36 2.07938 -0.00041 0.00054 0.00000 0.00054 2.07992 R37 2.68155 0.00051 -0.00197 0.00000 -0.00197 2.67958 R38 2.07326 -0.00107 -0.00085 0.00000 -0.00085 2.07242 R39 5.06808 0.00379 -0.07399 0.00000 -0.07399 4.99408 R40 2.73869 -0.00400 0.00109 0.00000 0.00109 2.73977 R41 1.85154 -0.00162 -0.00025 0.00000 -0.00025 1.85129 R42 1.83346 0.00042 0.00040 0.00000 0.00040 1.83386 R43 2.52422 -0.00039 -0.00480 0.00000 -0.00480 2.51943 R44 2.29502 -0.00093 0.00287 0.00000 0.00287 2.29789 R45 2.73196 0.00040 0.00194 0.00000 0.00194 2.73390 R46 2.90720 0.00258 0.00001 0.00000 0.00000 2.90721 R47 2.08000 -0.00031 -0.00162 0.00000 -0.00162 2.07837 R48 2.68161 -0.00110 -0.00339 0.00000 -0.00340 2.67821 R49 2.88383 0.00067 0.00081 0.00000 0.00081 2.88464 R50 2.90476 -0.00016 0.00148 0.00000 0.00149 2.90624 R51 2.07110 -0.00155 -0.00407 0.00000 -0.00407 2.06704 R52 2.72905 -0.00415 -0.00141 0.00000 -0.00141 2.72764 R53 2.63221 -0.00098 -0.00257 0.00000 -0.00257 2.62964 R54 2.93964 0.00020 0.00525 0.00000 0.00525 2.94489 R55 2.08081 -0.00067 -0.00092 0.00000 -0.00092 2.07989 R56 2.68003 0.00007 -0.00023 0.00000 -0.00023 2.67980 R57 2.90610 -0.00518 -0.00378 0.00000 -0.00378 2.90232 R58 2.07605 -0.00031 -0.00038 0.00000 -0.00038 2.07566 R59 2.69667 -0.00017 -0.00289 0.00000 -0.00289 2.69377 R60 2.05978 -0.00031 -0.00112 0.00000 -0.00112 2.05866 R61 2.72089 -0.00221 0.00145 0.00000 0.00145 2.72234 R62 1.83811 0.00052 0.00077 0.00000 0.00077 1.83888 R63 1.83371 -0.00009 0.00018 0.00000 0.00018 1.83389 R64 2.55041 -0.00181 -0.00032 0.00000 -0.00032 2.55009 R65 2.28297 0.00076 -0.00045 0.00000 -0.00045 2.28252 R66 2.73928 -0.00119 0.00004 0.00000 0.00004 2.73933 R67 2.06342 0.00027 0.00005 0.00000 0.00005 2.06348 R68 2.05965 -0.00148 -0.00130 0.00000 -0.00130 2.05835 R69 2.05973 -0.00007 -0.00027 0.00000 -0.00027 2.05946 R70 2.89172 -0.00189 -0.00358 0.00000 -0.00358 2.88814 R71 2.08009 -0.00035 -0.00126 0.00000 -0.00126 2.07883 R72 2.69914 -0.00084 0.00065 0.00000 0.00065 2.69979 R73 2.89436 -0.00064 0.00148 0.00000 0.00148 2.89584 R74 2.91151 -0.00025 -0.00058 0.00000 -0.00059 2.91092 R75 2.06986 -0.00040 -0.00057 0.00000 -0.00057 2.06929 R76 2.67449 0.00063 -0.00135 0.00000 -0.00135 2.67314 R77 2.67663 -0.00068 -0.00014 0.00000 -0.00014 2.67649 R78 2.91589 0.00010 0.00145 0.00000 0.00145 2.91733 R79 2.07075 -0.00036 -0.00133 0.00000 -0.00133 2.06942 R80 2.66609 -0.00026 -0.00029 0.00000 -0.00029 2.66580 R81 2.91820 -0.00040 0.00517 0.00000 0.00517 2.92338 R82 2.07056 0.00006 -0.00153 0.00000 -0.00153 2.06904 R83 2.68118 0.00489 0.00961 0.00000 0.00961 2.69079 R84 2.07493 -0.00080 -0.00142 0.00000 -0.00142 2.07352 R85 1.83372 0.00033 0.00038 0.00000 0.00038 1.83410 R86 1.83742 0.00040 0.00058 0.00000 0.00058 1.83800 R87 1.84543 0.00127 0.00288 0.00000 0.00288 1.84831 R88 2.52969 -0.00123 -0.00168 0.00000 -0.00168 2.52801 R89 2.29273 -0.00010 0.00002 0.00000 0.00002 2.29275 R90 2.72580 -0.00037 0.00145 0.00000 0.00145 2.72725 R91 2.06470 0.00000 -0.00025 0.00000 -0.00025 2.06445 R92 2.05877 -0.00005 -0.00023 0.00000 -0.00023 2.05855 R93 2.06503 0.00004 -0.00023 0.00000 -0.00023 2.06480 R94 2.06323 0.00006 -0.00033 0.00000 -0.00033 2.06289 R95 2.05789 -0.00011 -0.00042 0.00000 -0.00042 2.05747 R96 2.06475 0.00010 0.00001 0.00000 0.00001 2.06475 A1 2.13834 0.01433 0.00142 0.00000 0.00145 2.13979 A2 2.29248 -0.24929 -0.00915 0.00000 -0.00915 2.28333 A3 1.85202 0.23499 0.00797 0.00000 0.00797 1.85999 A4 1.94338 0.03725 -0.00095 0.00000 -0.00093 1.94245 A5 1.93005 -0.02098 0.00099 0.00000 0.00100 1.93105 A6 1.96715 -0.21997 -0.00463 0.00000 -0.00462 1.96253 A7 1.90823 -0.05220 0.00326 0.00000 0.00326 1.91149 A8 1.96943 -0.01016 -0.00762 0.00000 -0.00760 1.96183 A9 1.73478 0.29023 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-0.00614 0.00000 -0.00613 0.44459 D151 -1.66860 0.00050 -0.00543 0.00000 -0.00544 -1.67404 D152 2.53574 0.00362 -0.00010 0.00000 -0.00008 2.53565 D153 -2.44367 -0.00193 -0.02619 0.00000 -0.02618 -2.46984 D154 -0.34476 0.00035 -0.01843 0.00000 -0.01843 -0.36319 D155 1.72041 -0.00329 -0.02739 0.00000 -0.02740 1.69300 D156 0.23485 -0.00109 -0.00979 0.00000 -0.00980 0.22505 D157 2.27816 -0.00081 -0.01018 0.00000 -0.01018 2.26797 D158 -1.89151 0.00131 -0.01057 0.00000 -0.01058 -1.90209 D159 2.30263 -0.00088 -0.00837 0.00000 -0.00837 2.29426 D160 -1.93725 -0.00060 -0.00875 0.00000 -0.00875 -1.94600 D161 0.17627 0.00152 -0.00915 0.00000 -0.00915 0.16712 D162 -1.87295 -0.00076 -0.00953 0.00000 -0.00953 -1.88248 D163 0.17036 -0.00049 -0.00992 0.00000 -0.00992 0.16044 D164 2.28388 0.00164 -0.01031 0.00000 -0.01031 2.27356 D165 0.86167 0.00041 0.01094 0.00000 0.01094 0.87261 D166 2.99895 -0.00117 0.01045 0.00000 0.01045 3.00940 D167 -1.20454 0.00009 0.01745 0.00000 0.01745 -1.18708 D168 -1.26896 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0.00000 -0.01857 1.03963 D187 -3.13450 0.00012 -0.01993 0.00000 -0.01993 3.12875 D188 -3.10179 -0.00098 0.00610 0.00000 0.00611 -3.09568 D189 1.06650 0.00033 0.00707 0.00000 0.00707 1.07357 D190 -1.03570 0.00016 0.00671 0.00000 0.00671 -1.02899 D191 1.08898 -0.00070 0.00716 0.00000 0.00716 1.09614 D192 -1.02592 0.00061 0.00813 0.00000 0.00812 -1.01780 D193 -3.12811 0.00044 0.00777 0.00000 0.00776 -3.12035 D194 -1.03770 -0.00094 0.00880 0.00000 0.00881 -1.02889 D195 3.13059 0.00037 0.00977 0.00000 0.00977 3.14035 D196 1.02839 0.00020 0.00941 0.00000 0.00941 1.03780 D197 1.07129 -0.00089 0.00023 0.00000 0.00024 1.07153 D198 -1.01448 -0.00024 0.00031 0.00000 0.00031 -1.01417 D199 -3.04316 -0.00071 0.00278 0.00000 0.00279 -3.04037 D200 3.04360 -0.00039 0.02624 0.00000 0.02624 3.06984 D201 -0.14730 -0.00047 0.02698 0.00000 0.02698 -0.12032 D202 -1.15922 -0.00081 0.02834 0.00000 0.02834 -1.13088 D203 1.93306 -0.00089 0.02908 0.00000 0.02908 1.96214 D204 0.89445 -0.00045 0.02440 0.00000 0.02439 0.91885 D205 -2.29645 -0.00053 0.02514 0.00000 0.02513 -2.27132 D206 2.95385 0.00000 0.01048 0.00000 0.01048 2.96434 D207 0.90067 -0.00022 0.00986 0.00000 0.00986 0.91053 D208 -1.12711 -0.00001 0.01079 0.00000 0.01079 -1.11632 D209 0.91733 0.00040 0.00855 0.00000 0.00855 0.92588 D210 -1.13585 0.00019 0.00793 0.00000 0.00793 -1.12792 D211 3.11955 0.00040 0.00886 0.00000 0.00886 3.12841 D212 -1.23121 0.00016 0.00896 0.00000 0.00896 -1.22225 D213 2.99880 -0.00005 0.00834 0.00000 0.00834 3.00713 D214 0.97101 0.00016 0.00926 0.00000 0.00926 0.98028 D215 -1.01443 -0.00003 -0.00883 0.00000 -0.00883 -1.02326 D216 -3.10892 0.00023 -0.00928 0.00000 -0.00928 -3.11820 D217 1.07161 -0.00015 -0.00938 0.00000 -0.00938 1.06223 D218 -2.92279 -0.00009 0.00196 0.00000 0.00196 -2.92083 D219 -0.83023 -0.00004 0.00090 0.00000 0.00090 -0.82934 D220 1.20934 0.00015 0.00297 0.00000 0.00297 1.21231 D221 -0.89054 0.00045 0.00549 0.00000 0.00549 -0.88505 D222 1.16780 0.00016 0.01295 0.00000 0.01295 1.18075 D223 -3.07952 0.00062 0.00967 0.00000 0.00966 -3.06985 D224 1.15846 0.00024 0.00581 0.00000 0.00581 1.16428 D225 -3.06638 -0.00005 0.01327 0.00000 0.01328 -3.05310 D226 -1.03051 0.00041 0.00999 0.00000 0.00999 -1.02052 D227 -3.06852 0.00037 0.00598 0.00000 0.00598 -3.06254 D228 -1.01018 0.00009 0.01344 0.00000 0.01344 -0.99674 D229 1.02569 0.00054 0.01015 0.00000 0.01015 1.03584 D230 -0.84207 -0.00024 -0.00462 0.00000 -0.00462 -0.84669 D231 1.33227 -0.00001 -0.00381 0.00000 -0.00381 1.32847 D232 -2.88064 0.00025 -0.00353 0.00000 -0.00353 -2.88417 D233 -1.13389 0.00009 -0.00664 0.00000 -0.00664 -1.14053 D234 0.94700 -0.00060 -0.01225 0.00000 -0.01225 0.93475 D235 3.04145 -0.00001 -0.01052 0.00000 -0.01052 3.03092 D236 3.07154 0.00083 -0.01245 0.00000 -0.01246 3.05909 D237 -1.13076 0.00014 -0.01806 0.00000 -0.01806 -1.14882 D238 0.96369 0.00074 -0.01634 0.00000 -0.01634 0.94735 D239 1.05121 0.00085 -0.01028 0.00000 -0.01028 1.04093 D240 3.13210 0.00016 -0.01589 0.00000 -0.01589 3.11621 D241 -1.05664 0.00075 -0.01416 0.00000 -0.01416 -1.07080 D242 0.98450 0.00019 0.00024 0.00000 0.00024 0.98474 D243 -1.18151 0.00066 0.00466 0.00000 0.00465 -1.17686 D244 3.06022 0.00039 0.00110 0.00000 0.00110 3.06132 D245 3.12978 -0.00009 0.00543 0.00000 0.00543 3.13520 D246 0.03745 0.00003 0.00450 0.00000 0.00450 0.04194 D247 1.04684 0.00002 -0.00068 0.00000 -0.00068 1.04615 D248 3.13208 0.00002 -0.00056 0.00000 -0.00056 3.13152 D249 -1.06276 0.00002 -0.00066 0.00000 -0.00066 -1.06343 Item Value Threshold Converged? Maximum Force 0.628179 0.000450 NO RMS Force 0.061301 0.000300 NO Maximum Displacement 0.916333 0.001800 NO RMS Displacement 0.158042 0.001200 NO Predicted change in Energy=-4.276846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:48:37 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.165887 -0.307284 2.525072 2 6 0 -4.055682 -0.704910 0.303804 3 6 0 -5.387713 -0.226135 0.872854 4 6 0 -5.566896 -0.881932 2.246905 5 6 0 -4.343191 -0.617920 3.097397 6 1 0 -6.199213 -0.558653 0.210336 7 1 0 -6.444542 -0.436229 2.735112 8 1 0 -4.460774 -0.627792 4.169519 9 1 0 -4.053957 -1.783727 0.155295 10 8 0 -2.973708 -0.338746 1.172315 11 8 0 -3.682974 -0.000340 -0.862325 12 8 0 -5.388547 1.176346 1.056452 13 1 0 -5.181985 1.573302 0.195633 14 8 0 -5.783919 -2.268612 1.981980 15 1 0 -5.845228 -2.740525 2.827015 16 6 0 -1.855073 0.138539 3.137072 17 8 0 -1.691940 0.420972 4.431626 18 8 0 -0.888135 0.301397 2.410114 19 6 0 -2.679364 0.402399 5.471832 20 1 0 -2.988161 -0.623173 5.696293 21 1 0 -2.171818 0.824154 6.339467 22 1 0 -3.538951 1.025749 5.217972 23 6 0 -2.823892 0.468098 -2.951438 24 6 0 -1.165922 -0.943809 -1.818663 25 6 0 -1.859512 -2.179231 -2.420430 26 6 0 -3.388256 -1.914549 -2.542064 27 6 0 -3.804377 -0.464804 -2.211716 28 1 0 -2.889082 0.283956 -4.031117 29 1 0 -1.712046 -3.001216 -1.703820 30 1 0 -3.622978 -2.039958 -3.610054 31 1 0 -4.831395 -0.319430 -2.567808 32 1 0 -1.503316 -0.881236 -0.774674 33 8 0 -1.492007 0.272294 -2.498542 34 8 0 0.224021 -0.967651 -1.713441 35 8 0 -1.381341 -2.536692 -3.699313 36 1 0 -0.522373 -2.987803 -3.563627 37 8 0 -4.184341 -2.788924 -1.759529 38 1 0 -4.062696 -3.694167 -2.087384 39 6 0 -3.162220 1.935339 -2.669373 40 8 0 -4.166029 2.335331 -3.450308 41 8 0 -2.612339 2.623661 -1.831232 42 6 0 1.920452 0.413837 -2.756294 43 6 0 2.770314 -0.685220 -0.740254 44 6 0 3.147444 -1.815176 -1.712961 45 6 0 2.082027 -2.031357 -2.829501 46 6 0 1.079789 -0.868680 -2.879571 47 1 0 2.758417 0.324796 -3.463052 48 1 0 3.243294 -2.729192 -1.107341 49 1 0 2.641452 -2.039147 -3.774726 50 1 0 0.488974 -0.869698 -3.794841 51 1 0 1.923797 -0.998267 -0.122294 52 8 0 2.412929 0.529923 -1.432443 53 8 0 3.864827 -0.380578 0.063261 54 8 0 4.359686 -1.502767 -2.379177 55 1 0 4.998777 -1.247328 -1.691262 56 8 0 1.338043 -3.238689 -2.685134 57 1 0 1.937115 -3.991219 -2.813933 58 6 0 1.187043 1.683624 -3.180459 59 8 0 1.127601 2.617578 -2.208237 60 8 0 0.777203 1.836427 -4.306336 61 6 0 0.654690 3.920571 -2.632348 62 1 0 1.338274 4.331894 -3.377916 63 1 0 -0.350333 3.843812 -3.045220 64 1 0 0.658882 4.533592 -1.731296 65 6 0 4.803208 -0.467747 2.267606 66 6 0 5.761491 1.692511 2.100549 67 6 0 4.554177 2.253334 1.325509 68 6 0 3.285251 1.430384 1.635120 69 6 0 3.578170 -0.076271 1.441865 70 1 0 4.581858 -0.285269 3.329612 71 1 0 4.770904 2.152391 0.256835 72 1 0 2.992877 1.585636 2.678763 73 1 0 2.715192 -0.669799 1.768926 74 1 0 6.689461 2.155093 1.748476 75 8 0 5.943032 0.305739 1.888654 76 8 0 5.529257 2.001961 3.463016 77 1 0 6.349269 1.848488 3.959022 78 8 0 4.397715 3.632603 1.576830 79 1 0 4.443363 3.741674 2.542247 80 8 0 2.170822 1.864511 0.862407 81 1 0 2.429400 1.807615 -0.079158 82 6 0 5.162741 -1.951360 2.133761 83 8 0 6.289523 -2.221397 2.802386 84 8 0 4.493877 -2.778615 1.550412 85 6 0 6.732559 -3.594280 2.760697 86 1 0 6.918987 -3.900484 1.728732 87 1 0 7.653583 -3.617030 3.341944 88 1 0 5.978031 -4.249869 3.202023 89 6 0 -4.621304 3.697748 -3.278431 90 1 0 -3.798998 4.392369 -3.460043 91 1 0 -5.411335 3.830177 -4.015808 92 1 0 -5.006275 3.841912 -2.266090 93 19 0 -0.577840 1.433278 0.103208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0692649 0.0369393 0.0327866 Leave Link 202 at Thu Oct 23 12:48:37 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9230.2008888099 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= 93 NActive= 93 NUniq= 93 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 Oct 23 12:48:37 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= 883 RedAO= T EigKep= 9.92D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 832 834 835 840 843 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:48:40 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:48:40 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.006523 0.002162 -0.001133 Rot= 1.000000 0.000353 0.000587 0.000188 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.017836 -0.004696 0.001689 Rot= 0.999999 -0.000765 -0.001459 -0.000404 Ang= -0.19 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.93D-01 Max alpha theta= 6.068 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 12:48:45 2014, MaxMem= 1048576000 cpu: 34.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 730000000 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= -3496.08360169099 DIIS: error= 7.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08360169099 IErMin= 1 ErrMin= 7.65D-04 ErrMax= 7.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-04 BMatP= 4.30D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.891 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=4.15D-03 OVMax= 4.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.24D-05 CP: 1.00D+00 E= -3496.08380767285 Delta-E= -0.000205981851 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08380767285 IErMin= 2 ErrMin= 3.93D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 4.30D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: 0.289D+00 0.711D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.288D+00 0.712D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=5.67D-03 DE=-2.06D-04 OVMax= 7.15D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.15D-05 CP: 1.00D+00 7.75D-01 E= -3496.08374083555 Delta-E= 0.000066837292 Rises=F Damp=F DIIS: error= 5.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08380767285 IErMin= 2 ErrMin= 3.93D-04 ErrMax= 5.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 3.07D-01 WtEn= 6.93D-01 Coeff-Com: 0.608D-02 0.559D+00 0.435D+00 Coeff-En: 0.000D+00 0.590D+00 0.410D+00 Coeff: 0.187D-02 0.580D+00 0.418D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=3.13D-03 DE= 6.68D-05 OVMax= 4.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 1.00D+00 9.05D-01 4.61D-01 E= -3496.08390993846 Delta-E= -0.000169102908 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08390993846 IErMin= 4 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 1.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-02 0.331D+00 0.238D+00 0.436D+00 Coeff: -0.411D-02 0.331D+00 0.238D+00 0.436D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=3.45D-04 DE=-1.69D-04 OVMax= 2.96D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.80D-07 CP: 1.00D+00 9.14D-01 4.47D-01 4.83D-01 E= -3496.08391298444 Delta-E= -0.000003045974 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08391298444 IErMin= 5 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 4.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.116D+00 0.803D-01 0.224D+00 0.582D+00 Coeff: -0.256D-02 0.116D+00 0.803D-01 0.224D+00 0.582D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=5.43D-07 MaxDP=7.02D-05 DE=-3.05D-06 OVMax= 1.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 1.00D+00 9.17D-01 4.44D-01 5.25D-01 5.99D-01 E= -3496.08391310398 Delta-E= -0.000000119548 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08391310398 IErMin= 6 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.461D-01 0.315D-01 0.100D+00 0.343D+00 0.480D+00 Coeff: -0.122D-02 0.461D-01 0.315D-01 0.100D+00 0.343D+00 0.480D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=3.09D-05 DE=-1.20D-07 OVMax= 5.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 9.17D-01 4.44D-01 5.26D-01 6.74D-01 CP: 6.42D-01 E= -3496.08391312043 Delta-E= -0.000000016444 Rises=F Damp=F DIIS: error= 8.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08391312043 IErMin= 7 ErrMin= 8.32D-07 ErrMax= 8.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-03 0.938D-02 0.650D-02 0.236D-01 0.112D+00 0.285D+00 Coeff-Com: 0.564D+00 Coeff: -0.321D-03 0.938D-02 0.650D-02 0.236D-01 0.112D+00 0.285D+00 Coeff: 0.564D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=9.69D-06 DE=-1.64D-08 OVMax= 1.81D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.00D+00 9.17D-01 4.44D-01 5.29D-01 6.79D-01 CP: 7.03D-01 6.65D-01 E= -3496.08391312211 Delta-E= -0.000000001679 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08391312211 IErMin= 8 ErrMin= 3.08D-07 ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-05-0.188D-02-0.117D-02-0.221D-02 0.126D-01 0.982D-01 Coeff-Com: 0.352D+00 0.542D+00 Coeff: 0.420D-05-0.188D-02-0.117D-02-0.221D-02 0.126D-01 0.982D-01 Coeff: 0.352D+00 0.542D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=2.26D-06 DE=-1.68D-09 OVMax= 4.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 9.17D-01 4.44D-01 5.28D-01 6.81D-01 CP: 7.18D-01 7.34D-01 6.00D-01 E= -3496.08391312300 Delta-E= -0.000000000897 Rises=F Damp=F DIIS: error= 9.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08391312300 IErMin= 9 ErrMin= 9.93D-08 ErrMax= 9.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 4.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.159D-02-0.104D-02-0.268D-02-0.378D-03 0.354D-01 Coeff-Com: 0.154D+00 0.287D+00 0.528D+00 Coeff: 0.209D-04-0.159D-02-0.104D-02-0.268D-02-0.378D-03 0.354D-01 Coeff: 0.154D+00 0.287D+00 0.528D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=6.41D-09 MaxDP=7.97D-07 DE=-8.97D-10 OVMax= 1.34D-06 SCF Done: E(RB3LYP) = -3496.08391312 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0075 KE= 3.470017461774D+03 PE=-2.663358508517D+04 EE= 1.043728282146D+04 Leave Link 502 at Thu Oct 23 12:53:01 2014, MaxMem= 1048576000 cpu: 2041.3 (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 Oct 23 12:53:02 2014, MaxMem= 1048576000 cpu: 5.2 (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 Oct 23 12:53:02 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 Oct 23 12:54:29 2014, MaxMem= 1048576000 cpu: 697.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.02343459D+00-7.28575337D-01 1.55510073D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002061700 -0.002770545 -0.000309376 2 6 0.003184472 -0.000512623 -0.002366732 3 6 0.000341686 0.000077392 0.000722680 4 6 0.000006452 0.000211020 -0.000377837 5 6 0.000012292 0.001842072 -0.000096602 6 1 0.000184838 -0.000750101 0.000330525 7 1 0.000436644 0.000851862 -0.000237027 8 1 -0.000023495 -0.000010671 0.000017462 9 1 -0.000454600 -0.000595194 -0.000049693 10 8 0.000352771 0.001165468 0.001822861 11 8 -0.006281275 0.000430674 0.001527726 12 8 -0.001947552 -0.000344266 0.000029033 13 1 0.001326717 0.000349259 -0.000180438 14 8 0.000407858 -0.000155771 0.000120552 15 1 -0.000341780 -0.000121999 0.000240198 16 6 -0.001668140 0.001046025 0.001519198 17 8 0.000220059 -0.001271353 0.000380256 18 8 -0.000344283 -0.001206073 0.002219229 19 6 0.000013971 -0.000743354 0.000452201 20 1 -0.000118721 0.000552841 0.000230972 21 1 0.000039413 -0.000413385 0.000189692 22 1 -0.000682310 0.000144147 -0.000737975 23 6 0.000431784 0.000085164 -0.000788464 24 6 -0.002969838 0.001094154 -0.000301150 25 6 0.000789532 0.000687537 0.002763222 26 6 -0.001027496 0.001260306 0.000346316 27 6 0.002022009 -0.002080819 -0.001047928 28 1 0.000192675 0.000187488 0.000335942 29 1 0.000234097 0.000966924 0.000363084 30 1 0.000632894 0.000631085 0.000326689 31 1 0.000617140 0.001066548 -0.000175523 32 1 0.000979520 -0.001747808 -0.002116014 33 8 0.001770501 -0.001671391 -0.000535434 34 8 0.002151330 -0.001215430 -0.001826288 35 8 0.004557380 -0.002263585 -0.000802753 36 1 0.000014961 0.001179398 -0.000705642 37 8 -0.000146080 -0.000126992 0.000748135 38 1 -0.000422942 -0.000245162 -0.000495986 39 6 0.000247706 0.000362854 0.001507950 40 8 -0.000514934 0.000361574 0.000055944 41 8 0.000572603 0.000478674 -0.001525941 42 6 -0.000971688 -0.000913898 0.000279625 43 6 -0.000779591 -0.000662408 -0.000500865 44 6 0.000396599 0.000781224 -0.000406695 45 6 -0.000598987 -0.001327043 0.000889306 46 6 -0.002557111 -0.000835049 0.001479381 47 1 0.000057803 0.000361345 -0.000089633 48 1 -0.000213563 0.000108837 -0.000564596 49 1 -0.000666862 0.000713880 -0.000143526 50 1 0.000307149 -0.000190992 -0.000619638 51 1 0.000045676 0.000048381 -0.000479260 52 8 0.001043661 -0.000028697 -0.000050097 53 8 0.000067715 0.000378436 0.001337771 54 8 0.000462643 -0.000370925 0.000381163 55 1 0.000119197 0.000526031 -0.000006931 56 8 -0.003978887 0.000743864 0.000130639 57 1 0.000277968 0.000399140 -0.000252141 58 6 0.001071820 0.000486118 -0.000480952 59 8 -0.001062861 -0.000243206 0.000367911 60 8 -0.000634951 -0.000333684 0.000300414 61 6 0.000570352 -0.000360359 0.000951241 62 1 -0.000547236 0.000039252 -0.000365802 63 1 -0.001008255 -0.000267812 -0.000381977 64 1 0.000328362 0.000122665 -0.000033785 65 6 0.000714717 -0.000457075 -0.000646173 66 6 0.000268940 0.001144965 0.000713699 67 6 -0.000506862 -0.000629550 0.000614779 68 6 -0.000137938 -0.000309706 -0.000686153 69 6 0.000408787 0.000131120 -0.000014942 70 1 -0.000902721 -0.000028971 -0.000245985 71 1 0.000222795 0.000159476 -0.000020388 72 1 0.000952201 0.000024480 0.000471627 73 1 0.000025344 0.000299024 -0.000188011 74 1 -0.000221429 -0.000369010 -0.000459689 75 8 -0.000392827 -0.000697352 0.000735363 76 8 -0.000567218 0.000213366 -0.000738363 77 1 0.000212894 -0.000079430 -0.000070760 78 8 -0.000005210 0.000012636 0.000007147 79 1 0.000043752 0.000051456 0.000220533 80 8 0.000334201 -0.000125383 0.000447439 81 1 -0.001594307 0.000027102 0.000073234 82 6 0.000746331 -0.000233304 0.000245336 83 8 0.000501089 -0.000000421 -0.000822670 84 8 -0.000971583 0.000592696 0.000543980 85 6 -0.000386150 0.000671139 0.000067527 86 1 0.000024704 -0.000053203 -0.000027803 87 1 0.000010274 -0.000072961 -0.000009854 88 1 -0.000005442 -0.000074725 -0.000001695 89 6 0.000011708 -0.000565431 -0.000004546 90 1 0.000023623 0.000127126 -0.000083466 91 1 -0.000028196 0.000212667 0.000071324 92 1 -0.000007147 0.000159368 -0.000003066 93 19 0.002637155 0.003908857 -0.003503040 ------------------------------------------------------------------- Cartesian Forces: Max 0.006281275 RMS 0.001031070 Leave Link 716 at Thu Oct 23 12:54:29 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 0.024773431 RMS 0.002763323 Search for a local minimum. Step number 15 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27633D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 15 ITU= 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00297 0.00301 0.00308 0.00322 Eigenvalues --- 0.00393 0.00493 0.00508 0.00590 0.00619 Eigenvalues --- 0.00768 0.00799 0.00807 0.00813 0.00884 Eigenvalues --- 0.00969 0.01031 0.01130 0.01142 0.01308 Eigenvalues --- 0.01342 0.01422 0.01483 0.01492 0.01495 Eigenvalues --- 0.01500 0.01501 0.01510 0.01539 0.01565 Eigenvalues --- 0.01593 0.01607 0.01628 0.01638 0.01672 Eigenvalues --- 0.01693 0.01708 0.01779 0.01940 0.02107 Eigenvalues --- 0.02165 0.02223 0.02240 0.02284 0.02405 Eigenvalues --- 0.02667 0.02869 0.03024 0.03150 0.03309 Eigenvalues --- 0.03465 0.03572 0.04322 0.04340 0.04423 Eigenvalues --- 0.04499 0.04532 0.04558 0.04581 0.04688 Eigenvalues --- 0.04821 0.04844 0.04867 0.05004 0.05039 Eigenvalues --- 0.05079 0.05179 0.05227 0.05304 0.05391 Eigenvalues --- 0.05476 0.05549 0.05692 0.05740 0.05804 Eigenvalues --- 0.06018 0.06215 0.06278 0.06432 0.06500 Eigenvalues --- 0.06529 0.06752 0.06859 0.07007 0.07046 Eigenvalues --- 0.07066 0.07171 0.07192 0.07249 0.07308 Eigenvalues --- 0.07440 0.07569 0.07728 0.08147 0.08355 Eigenvalues --- 0.08437 0.09192 0.09620 0.09708 0.10090 Eigenvalues --- 0.10130 0.10332 0.10343 0.10357 0.10458 Eigenvalues --- 0.10785 0.10804 0.10822 0.10884 0.11010 Eigenvalues --- 0.11425 0.11646 0.11963 0.12472 0.13214 Eigenvalues --- 0.14772 0.14866 0.15180 0.15535 0.15646 Eigenvalues --- 0.15781 0.15959 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16025 0.16046 0.16135 Eigenvalues --- 0.16228 0.16582 0.16794 0.16962 0.17267 Eigenvalues --- 0.17607 0.18345 0.18843 0.19061 0.19132 Eigenvalues --- 0.19240 0.19347 0.19769 0.19823 0.20186 Eigenvalues --- 0.20286 0.20858 0.21288 0.21942 0.23415 Eigenvalues --- 0.23925 0.23967 0.24559 0.24793 0.24912 Eigenvalues --- 0.24960 0.24982 0.24986 0.24993 0.24999 Eigenvalues --- 0.25000 0.25002 0.25066 0.25190 0.25494 Eigenvalues --- 0.25533 0.25784 0.25956 0.25974 0.26191 Eigenvalues --- 0.26220 0.26613 0.26899 0.27014 0.27165 Eigenvalues --- 0.27812 0.29040 0.29204 0.29392 0.29838 Eigenvalues --- 0.30519 0.30994 0.31118 0.31259 0.31456 Eigenvalues --- 0.31504 0.31553 0.31593 0.31619 0.31676 Eigenvalues --- 0.31729 0.31809 0.31890 0.31916 0.31946 Eigenvalues --- 0.31990 0.32092 0.32205 0.32228 0.33182 Eigenvalues --- 0.33457 0.33664 0.33982 0.34219 0.34225 Eigenvalues --- 0.34233 0.34241 0.34242 0.34339 0.34407 Eigenvalues --- 0.34424 0.34454 0.34463 0.35563 0.38829 Eigenvalues --- 0.39255 0.39741 0.39913 0.40340 0.40866 Eigenvalues --- 0.40976 0.41139 0.41328 0.42123 0.42696 Eigenvalues --- 0.43025 0.43143 0.43270 0.43366 0.43716 Eigenvalues --- 0.44034 0.44118 0.44210 0.44399 0.44659 Eigenvalues --- 0.44914 0.45611 0.45720 0.46043 0.46924 Eigenvalues --- 0.48450 0.50904 0.52486 0.53168 0.54084 Eigenvalues --- 0.54976 0.55656 0.56599 0.57317 0.57745 Eigenvalues --- 0.57981 0.58045 0.58078 0.58128 0.58180 Eigenvalues --- 0.64279 0.72643 0.95971 0.97484 0.98663 Eigenvalues --- 0.99025 1.99849 2.61072 RFO step: Lambda=-8.55539195D-03 EMin= 2.65191586D-03 Quartic linear search produced a step of -0.22854. Iteration 1 RMS(Cart)= 0.14092375 RMS(Int)= 0.00264787 Iteration 2 RMS(Cart)= 0.00920525 RMS(Int)= 0.00018761 Iteration 3 RMS(Cart)= 0.00002040 RMS(Int)= 0.00018745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018745 ITry= 1 IFail=0 DXMaxC= 9.16D-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 2.54243 -0.00191 -0.00011 0.00114 0.00105 2.54348 R2 2.58269 0.00628 0.00041 0.00056 0.00096 2.58365 R3 2.86063 -0.00105 0.00019 -0.00243 -0.00223 2.85840 R4 2.88290 0.00097 0.00004 -0.00028 -0.00021 2.88269 R5 2.05790 0.00060 -0.00013 0.00197 0.00184 2.05974 R6 2.71165 0.00699 -0.00036 0.01151 0.01112 2.72277 R7 2.66926 0.00374 0.00001 0.00466 0.00467 2.67393 R8 2.89701 -0.00243 -0.00018 -0.00388 -0.00409 2.89292 R9 2.07701 -0.00011 -0.00009 0.00080 0.00071 2.07772 R10 2.67292 -0.00001 0.00018 -0.00155 -0.00137 2.67155 R11 2.85998 -0.00404 -0.00006 -0.00367 -0.00371 2.85628 R12 2.07635 -0.00011 -0.00005 0.00009 0.00005 2.07639 R13 2.69918 0.00019 -0.00012 0.00225 0.00213 2.70131 R14 2.03825 0.00002 0.00003 -0.00162 -0.00159 2.03666 R15 2.70655 0.00411 0.00008 0.00355 0.00363 2.71018 R16 1.83338 0.00059 -0.00004 0.00132 0.00128 1.83466 R17 1.83269 0.00029 0.00004 0.00012 0.00016 1.83285 R18 2.52280 0.00006 -0.00027 0.00690 0.00663 2.52944 R19 2.30667 -0.00176 -0.00043 0.00379 0.00336 2.31004 R20 2.71054 0.00062 -0.00026 0.00484 0.00458 2.71512 R21 2.06797 -0.00044 0.00038 -0.00567 -0.00528 2.06268 R22 2.05995 0.00001 -0.00002 0.00032 0.00031 2.06026 R23 2.06309 0.00079 -0.00017 0.00339 0.00321 2.06631 R24 2.91462 0.00353 0.00034 -0.00196 -0.00153 2.91309 R25 2.07342 -0.00037 -0.00015 0.00077 0.00062 2.07405 R26 2.68406 -0.00225 -0.00007 -0.00427 -0.00424 2.67982 R27 2.89493 0.00102 0.00019 -0.00178 -0.00158 2.89335 R28 2.90886 -0.00397 -0.00023 -0.00638 -0.00653 2.90233 R29 2.07669 -0.00633 -0.00022 -0.00271 -0.00293 2.07376 R30 2.70401 -0.00454 0.00048 -0.01058 -0.01006 2.69395 R31 2.63451 -0.00728 -0.00073 0.00171 0.00098 2.63549 R32 2.94088 0.00169 -0.00008 0.00433 0.00412 2.94500 R33 2.07950 -0.00045 -0.00006 -0.00040 -0.00047 2.07904 R34 2.66710 0.00319 -0.00037 0.01011 0.00974 2.67685 R35 2.91781 -0.00040 -0.00033 0.00181 0.00132 2.91912 R36 2.07992 -0.00052 0.00005 -0.00181 -0.00176 2.07816 R37 2.67958 0.00069 -0.00019 0.00277 0.00258 2.68216 R38 2.07242 -0.00038 -0.00008 0.00022 0.00014 2.07255 R39 4.99408 0.00318 -0.00701 0.15271 0.14570 5.13978 R40 2.73977 -0.00726 0.00010 -0.00790 -0.00780 2.73198 R41 1.85129 -0.00063 -0.00002 0.00013 0.00011 1.85140 R42 1.83386 0.00034 0.00004 0.00026 0.00030 1.83416 R43 2.51943 0.00046 -0.00045 0.00483 0.00438 2.52381 R44 2.29789 -0.00052 0.00027 -0.00271 -0.00244 2.29545 R45 2.73390 -0.00007 0.00018 -0.00116 -0.00097 2.73293 R46 2.90721 -0.00296 0.00000 -0.00155 -0.00153 2.90568 R47 2.07837 0.00007 -0.00015 0.00179 0.00164 2.08001 R48 2.67821 -0.00054 -0.00032 0.00328 0.00299 2.68121 R49 2.88464 0.00005 0.00008 0.00009 0.00017 2.88482 R50 2.90624 0.00100 0.00014 0.00122 0.00131 2.90755 R51 2.06704 -0.00032 -0.00039 0.00414 0.00375 2.07079 R52 2.72764 -0.00003 -0.00013 0.00342 0.00327 2.73091 R53 2.62964 0.00012 -0.00024 0.00196 0.00172 2.63136 R54 2.94489 0.00076 0.00050 -0.00413 -0.00366 2.94123 R55 2.07989 -0.00042 -0.00009 -0.00032 -0.00041 2.07948 R56 2.67980 0.00035 -0.00002 0.00056 0.00053 2.68033 R57 2.90232 -0.00447 -0.00036 -0.01090 -0.01122 2.89109 R58 2.07566 -0.00022 -0.00004 -0.00036 -0.00040 2.07526 R59 2.69377 0.00095 -0.00027 0.00493 0.00466 2.69843 R60 2.05866 0.00035 -0.00011 0.00129 0.00118 2.05984 R61 2.72234 0.00052 0.00014 -0.00485 -0.00472 2.71762 R62 1.83888 0.00021 0.00007 -0.00025 -0.00017 1.83871 R63 1.83389 -0.00010 0.00002 -0.00008 -0.00006 1.83382 R64 2.55009 -0.00003 -0.00003 0.00131 0.00128 2.55138 R65 2.28252 -0.00011 -0.00004 0.00027 0.00023 2.28275 R66 2.73933 -0.00026 0.00000 0.00179 0.00179 2.74111 R67 2.06348 -0.00008 0.00001 -0.00037 -0.00037 2.06311 R68 2.05835 0.00109 -0.00012 0.00251 0.00239 2.06074 R69 2.05946 0.00004 -0.00003 0.00043 0.00040 2.05986 R70 2.88814 -0.00077 -0.00034 0.00207 0.00172 2.88986 R71 2.07883 -0.00006 -0.00012 0.00095 0.00084 2.07966 R72 2.69979 -0.00060 0.00006 -0.00082 -0.00076 2.69902 R73 2.89584 -0.00082 0.00014 -0.00317 -0.00303 2.89281 R74 2.91092 -0.00054 -0.00006 0.00013 0.00009 2.91101 R75 2.06929 -0.00020 -0.00005 -0.00004 -0.00009 2.06919 R76 2.67314 0.00061 -0.00013 0.00343 0.00333 2.67647 R77 2.67649 -0.00069 -0.00001 -0.00084 -0.00086 2.67563 R78 2.91733 -0.00052 0.00014 -0.00483 -0.00469 2.91265 R79 2.06942 0.00005 -0.00013 0.00134 0.00122 2.07064 R80 2.66580 0.00010 -0.00003 0.00082 0.00079 2.66660 R81 2.92338 -0.00023 0.00049 -0.01195 -0.01149 2.91188 R82 2.06904 0.00020 -0.00014 0.00151 0.00137 2.07041 R83 2.69079 0.00067 0.00091 -0.00936 -0.00845 2.68234 R84 2.07352 -0.00024 -0.00013 0.00090 0.00076 2.07428 R85 1.83410 0.00016 0.00004 -0.00003 0.00000 1.83410 R86 1.83800 0.00023 0.00006 0.00000 0.00005 1.83806 R87 1.84831 -0.00049 0.00027 -0.00367 -0.00339 1.84491 R88 2.52801 -0.00037 -0.00016 0.00070 0.00054 2.52855 R89 2.29275 -0.00013 0.00000 0.00012 0.00013 2.29288 R90 2.72725 -0.00056 0.00014 -0.00148 -0.00134 2.72592 R91 2.06445 0.00004 -0.00002 0.00028 0.00026 2.06471 R92 2.05855 0.00001 -0.00002 0.00013 0.00011 2.05866 R93 2.06480 0.00005 -0.00002 0.00023 0.00021 2.06501 R94 2.06289 0.00011 -0.00003 0.00046 0.00043 2.06332 R95 2.05747 0.00000 -0.00004 0.00032 0.00028 2.05775 R96 2.06475 0.00002 0.00000 -0.00010 -0.00010 2.06465 A1 2.13979 0.00095 0.00013 0.00048 0.00024 2.14003 A2 2.28333 -0.01157 -0.00087 -0.00872 -0.00944 2.27388 A3 1.85999 0.01061 0.00075 0.00807 0.00897 1.86895 A4 1.94245 0.00136 -0.00009 -0.00283 -0.00294 1.93950 A5 1.93105 -0.00108 0.00009 0.00129 0.00117 1.93222 A6 1.96253 -0.00939 -0.00044 -0.01971 -0.02020 1.94233 A7 1.91149 -0.00199 0.00031 -0.00958 -0.00926 1.90223 A8 1.96183 -0.00021 -0.00073 0.00049 -0.00044 1.96139 A9 1.74512 0.01227 0.00098 0.03364 0.03485 1.77997 A10 1.87772 0.00218 -0.00034 0.01134 0.01081 1.88853 A11 1.90168 -0.00027 0.00014 -0.00485 -0.00462 1.89706 A12 1.93918 -0.00109 0.00017 -0.00188 -0.00169 1.93750 A13 1.90134 -0.00232 -0.00010 -0.00498 -0.00497 1.89636 A14 1.88362 0.00101 0.00049 -0.00361 -0.00310 1.88052 A15 1.95820 0.00055 -0.00036 0.00430 0.00389 1.96209 A16 1.91193 0.00169 -0.00051 0.00817 0.00745 1.91938 A17 1.89450 -0.00037 0.00050 -0.00897 -0.00839 1.88611 A18 1.84088 -0.00062 -0.00048 0.00544 0.00503 1.84591 A19 1.90222 0.00026 0.00015 -0.00060 -0.00036 1.90186 A20 1.97843 -0.00141 0.00046 -0.00735 -0.00688 1.97155 A21 1.93356 0.00049 -0.00013 0.00336 0.00320 1.93676 A22 2.10454 0.00141 -0.00013 0.00828 0.00780 2.11234 A23 2.11806 -0.00077 -0.00028 0.00056 0.00039 2.11844 A24 2.05878 -0.00061 0.00038 -0.00786 -0.00736 2.05142 A25 2.09316 -0.00317 -0.00046 -0.00282 -0.00386 2.08930 A26 2.20643 -0.02477 -0.00229 -0.00731 -0.00960 2.19683 A27 1.86544 0.00029 -0.00023 0.00423 0.00401 1.86945 A28 1.89695 0.00006 0.00003 -0.00010 -0.00007 1.89688 A29 2.16537 -0.00402 -0.00075 0.00130 0.00048 2.16585 A30 2.07655 0.00346 0.00087 -0.00854 -0.00773 2.06881 A31 2.04034 0.00063 -0.00014 0.00813 0.00792 2.04826 A32 2.23492 -0.00219 -0.00074 0.00972 0.00899 2.24391 A33 1.93386 0.00057 -0.00103 0.01503 0.01399 1.94785 A34 1.82522 0.00031 0.00004 0.00193 0.00197 1.82718 A35 1.94550 -0.00071 0.00017 -0.00451 -0.00434 1.94116 A36 1.90787 -0.00040 0.00029 -0.00669 -0.00642 1.90144 A37 1.93972 -0.00025 0.00036 -0.00582 -0.00546 1.93426 A38 1.90791 0.00052 0.00017 0.00028 0.00044 1.90835 A39 1.90992 -0.00298 -0.00031 -0.00679 -0.00709 1.90283 A40 1.93885 0.00288 0.00049 -0.00006 0.00024 1.93909 A41 1.92902 0.00264 0.00029 0.00283 0.00312 1.93214 A42 1.92447 -0.00068 -0.00082 0.00943 0.00861 1.93308 A43 1.90583 0.00015 -0.00119 0.01382 0.01263 1.91846 A44 1.85503 -0.00196 0.00155 -0.01895 -0.01723 1.83780 A45 1.85329 0.01171 0.00167 0.00348 0.00527 1.85856 A46 1.97542 0.00108 0.00004 0.01230 0.01206 1.98748 A47 2.05445 -0.00493 0.00008 -0.03298 -0.03284 2.02161 A48 1.91031 -0.00721 -0.00089 -0.00135 -0.00238 1.90793 A49 1.80839 -0.00242 -0.00117 0.02403 0.02293 1.83133 A50 1.85209 0.00091 0.00008 -0.00303 -0.00289 1.84920 A51 1.91418 0.00104 0.00032 -0.00186 -0.00199 1.91219 A52 1.85933 0.00228 0.00003 -0.00059 -0.00054 1.85879 A53 1.98761 -0.00529 0.00018 -0.01752 -0.01709 1.97052 A54 1.88555 0.00030 0.00000 0.00425 0.00444 1.88999 A55 1.88080 0.00200 -0.00026 0.01654 0.01633 1.89714 A56 1.93424 -0.00012 -0.00027 -0.00019 -0.00070 1.93354 A57 1.99074 -0.00034 0.00030 -0.01009 -0.01053 1.98021 A58 1.83999 -0.00231 -0.00014 0.00353 0.00358 1.84357 A59 1.98613 0.00305 -0.00021 0.00286 0.00289 1.98902 A60 1.83083 0.00229 0.00006 0.00663 0.00680 1.83763 A61 1.88557 -0.00276 -0.00053 0.00337 0.00320 1.88877 A62 1.92357 0.00012 0.00059 -0.00621 -0.00576 1.91781 A63 1.77402 0.01304 0.00216 0.01077 0.01316 1.78718 A64 2.07512 -0.00770 -0.00121 -0.00938 -0.01058 2.06455 A65 1.92017 -0.00290 -0.00057 0.00511 0.00454 1.92471 A66 1.86919 -0.00277 0.00044 -0.00245 -0.00244 1.86675 A67 1.93844 -0.00379 0.00014 -0.02152 -0.02125 1.91720 A68 1.88323 0.00415 -0.00073 0.01416 0.01361 1.89684 A69 1.83167 -0.02448 -0.00329 0.01994 0.01665 1.84832 A70 2.07415 -0.00076 0.00006 -0.00544 -0.00589 2.06826 A71 2.12541 -0.01108 0.00144 -0.04265 -0.04120 2.08420 A72 1.86313 0.00102 -0.00083 0.01906 0.01823 1.88135 A73 1.89483 0.00001 0.00017 -0.00119 -0.00102 1.89381 A74 1.92387 0.00021 -0.00002 0.00064 0.00018 1.92405 A75 2.17632 0.00039 0.00036 -0.00530 -0.00538 2.17094 A76 2.18265 -0.00058 -0.00045 0.00612 0.00522 2.18787 A77 2.03743 -0.00014 0.00031 -0.00358 -0.00327 2.03416 A78 1.87272 0.00117 -0.00030 0.00998 0.00966 1.88238 A79 1.91030 -0.00076 -0.00043 -0.00795 -0.00844 1.90186 A80 1.99178 -0.00325 0.00067 -0.01066 -0.01003 1.98174 A81 1.91999 0.00006 -0.00055 0.01527 0.01474 1.93473 A82 1.82848 0.00120 0.00022 -0.00342 -0.00317 1.82531 A83 1.93732 0.00173 0.00036 -0.00125 -0.00102 1.93630 A84 1.91434 -0.00179 -0.00008 0.00118 0.00109 1.91543 A85 1.95622 0.00169 0.00026 -0.00249 -0.00234 1.95387 A86 1.91048 0.00173 0.00103 0.00023 0.00131 1.91179 A87 1.89678 -0.00021 -0.00020 -0.00154 -0.00171 1.89507 A88 1.92319 0.00007 0.00028 -0.00895 -0.00867 1.91452 A89 1.86226 -0.00147 -0.00131 0.01151 0.01024 1.87249 A90 1.96864 -0.00140 0.00002 -0.00955 -0.00970 1.95895 A91 1.85823 -0.00050 -0.00034 0.00595 0.00553 1.86376 A92 1.92293 0.00122 0.00007 -0.00096 -0.00082 1.92211 A93 1.91620 0.00035 0.00082 -0.01435 -0.01351 1.90269 A94 1.85292 0.00056 -0.00019 0.00998 0.00985 1.86277 A95 1.94659 -0.00024 -0.00038 0.00876 0.00838 1.95497 A96 1.94388 -0.00092 -0.00040 -0.00679 -0.00727 1.93660 A97 1.84351 0.00054 0.00005 0.00755 0.00753 1.85105 A98 1.98423 0.00212 0.00027 0.00937 0.00942 1.99364 A99 1.88565 -0.00056 0.00012 0.00168 0.00188 1.88753 A100 1.87957 -0.00156 0.00014 -0.02287 -0.02268 1.85690 A101 1.92513 0.00032 -0.00019 0.01192 0.01160 1.93673 A102 1.89125 -0.00397 -0.00035 0.01166 0.01123 1.90248 A103 1.88313 -0.00008 -0.00026 -0.03388 -0.03412 1.84901 A104 1.93434 0.00193 0.00014 0.01253 0.01245 1.94678 A105 1.84616 0.00406 0.00023 0.00391 0.00417 1.85033 A106 1.94385 -0.00057 0.00010 0.00487 0.00488 1.94873 A107 1.96123 -0.00142 0.00012 -0.00024 -0.00013 1.96110 A108 2.05447 -0.00098 0.00013 -0.01102 -0.01095 2.04352 A109 2.02897 0.00299 -0.00021 -0.00751 -0.00772 2.02126 A110 1.86204 0.00031 -0.00007 0.00147 0.00140 1.86343 A111 1.89773 -0.00092 -0.00027 0.00083 0.00056 1.89830 A112 1.97870 0.00044 -0.00029 0.00412 0.00177 1.98047 A113 2.12618 -0.00012 -0.00032 0.00255 0.00016 2.12634 A114 2.17616 -0.00019 -0.00039 0.00153 -0.00093 2.17523 A115 2.01052 -0.00038 0.00003 -0.00140 -0.00137 2.00915 A116 1.91148 0.00057 -0.00012 0.00226 0.00213 1.91361 A117 1.92684 -0.00048 -0.00003 -0.00112 -0.00115 1.92570 A118 1.83637 0.00009 -0.00013 0.00350 0.00337 1.83974 A119 1.92342 -0.00034 0.00025 -0.00461 -0.00436 1.91906 A120 1.92861 -0.00003 0.00005 -0.00114 -0.00110 1.92751 A121 1.93540 0.00021 -0.00003 0.00150 0.00147 1.93687 A122 1.89423 -0.00010 -0.00002 -0.00035 -0.00036 1.89386 A123 1.93639 0.00001 0.00020 -0.00741 -0.00726 1.92914 A124 1.97019 -0.00072 0.00031 -0.00353 -0.00319 1.96699 A125 1.90371 -0.00006 -0.00017 0.00502 0.00483 1.90854 A126 1.86725 0.00024 0.00007 0.00030 0.00034 1.86758 A127 1.89000 0.00064 -0.00040 0.00655 0.00616 1.89617 A128 1.92690 -0.00001 -0.00004 -0.00035 -0.00037 1.92653 A129 1.96291 0.00012 -0.00008 0.00293 0.00281 1.96572 A130 1.85037 -0.00057 0.00000 -0.00481 -0.00480 1.84557 A131 1.83094 -0.00010 0.00021 -0.00286 -0.00264 1.82830 A132 1.93473 0.00035 -0.00010 0.00333 0.00322 1.93794 A133 1.95987 0.00023 0.00001 0.00203 0.00205 1.96193 A134 1.92755 0.00014 0.00011 -0.00523 -0.00517 1.92238 A135 1.87793 -0.00004 -0.00003 0.00193 0.00189 1.87983 A136 1.93185 -0.00023 -0.00011 0.00003 -0.00005 1.93180 A137 1.88520 -0.00005 0.00001 0.00175 0.00178 1.88698 A138 1.97611 0.00012 0.00002 -0.00001 0.00002 1.97613 A139 1.86078 0.00005 -0.00001 0.00200 0.00199 1.86276 A140 1.91610 -0.00020 -0.00019 0.00117 0.00087 1.91697 A141 1.91248 -0.00014 0.00028 -0.00857 -0.00828 1.90419 A142 1.95191 0.00071 -0.00007 0.00565 0.00561 1.95752 A143 1.88361 -0.00009 0.00053 -0.00608 -0.00555 1.87806 A144 1.95772 0.00010 -0.00016 -0.00146 -0.00157 1.95614 A145 1.83905 -0.00042 -0.00036 0.00876 0.00840 1.84744 A146 1.87909 -0.00184 -0.00073 0.01518 0.01444 1.89353 A147 1.94223 0.00182 0.00001 -0.01240 -0.01236 1.92988 A148 1.90443 0.00040 0.00042 -0.00347 -0.00320 1.90123 A149 1.91107 0.00020 0.00058 -0.00634 -0.00582 1.90524 A150 1.90796 0.00036 -0.00004 0.00851 0.00847 1.91643 A151 1.91842 -0.00096 -0.00024 -0.00083 -0.00104 1.91738 A152 1.96996 -0.00032 -0.00033 0.00724 0.00682 1.97678 A153 1.89497 -0.00033 0.00010 -0.00217 -0.00207 1.89291 A154 1.85592 0.00004 -0.00018 0.00255 0.00237 1.85829 A155 1.87314 0.00264 0.00218 -0.03220 -0.03002 1.84313 A156 1.92772 0.00063 -0.00033 0.00385 0.00352 1.93124 A157 2.18069 -0.00140 0.00044 -0.00849 -0.00805 2.17263 A158 2.17368 0.00077 -0.00011 0.00441 0.00430 2.17798 A159 2.02211 -0.00046 -0.00007 -0.00056 -0.00063 2.02148 A160 1.92443 0.00004 -0.00007 0.00043 0.00037 1.92479 A161 1.83797 0.00009 -0.00013 0.00244 0.00231 1.84027 A162 1.92529 0.00006 -0.00007 0.00047 0.00041 1.92569 A163 1.93253 -0.00006 0.00010 -0.00124 -0.00114 1.93139 A164 1.90838 -0.00006 0.00007 -0.00096 -0.00090 1.90748 A165 1.93458 -0.00006 0.00009 -0.00103 -0.00095 1.93363 A166 1.92028 -0.00001 -0.00003 -0.00002 -0.00005 1.92023 A167 1.83634 0.00029 -0.00017 0.00354 0.00337 1.83970 A168 1.92326 0.00019 -0.00005 0.00092 0.00087 1.92413 A169 1.93534 -0.00019 0.00011 -0.00202 -0.00191 1.93343 A170 1.91303 -0.00011 0.00013 -0.00179 -0.00166 1.91137 A171 1.93455 -0.00016 0.00000 -0.00043 -0.00042 1.93413 D1 -0.11276 0.00214 -0.00169 0.04199 0.04042 -0.07234 D2 3.09474 0.00155 -0.00122 0.02443 0.02325 3.11799 D3 3.01342 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0.00255 -0.07173 -0.06919 -0.18951 D202 -1.13088 -0.00082 0.00268 -0.06924 -0.06656 -1.19744 D203 1.96214 -0.00082 0.00275 -0.07404 -0.07129 1.89085 D204 0.91885 -0.00043 0.00231 -0.05982 -0.05749 0.86136 D205 -2.27132 -0.00044 0.00238 -0.06463 -0.06222 -2.33353 D206 2.96434 -0.00025 0.00099 -0.01420 -0.01322 2.95111 D207 0.91053 -0.00024 0.00093 -0.01454 -0.01360 0.89693 D208 -1.11632 -0.00016 0.00102 -0.01806 -0.01704 -1.13337 D209 0.92588 -0.00020 0.00081 -0.01223 -0.01144 0.91445 D210 -1.12792 -0.00019 0.00075 -0.01257 -0.01182 -1.13974 D211 3.12841 -0.00010 0.00084 -0.01610 -0.01526 3.11315 D212 -1.22225 -0.00017 0.00085 -0.01327 -0.01243 -1.23468 D213 3.00713 -0.00017 0.00079 -0.01361 -0.01281 2.99432 D214 0.98028 -0.00008 0.00088 -0.01714 -0.01625 0.96402 D215 -1.02326 0.00022 -0.00084 0.01568 0.01485 -1.00841 D216 -3.11820 0.00023 -0.00088 0.01631 0.01544 -3.10276 D217 1.06223 -0.00027 -0.00089 0.01296 0.01208 1.07431 D218 -2.92083 0.00002 0.00018 -0.00201 -0.00184 -2.92267 D219 -0.82934 -0.00014 0.00009 -0.00351 -0.00343 -0.83277 D220 1.21231 0.00011 0.00028 -0.00363 -0.00333 1.20898 D221 -0.88505 0.00021 0.00052 -0.01339 -0.01282 -0.89788 D222 1.18075 -0.00010 0.00123 -0.02525 -0.02399 1.15676 D223 -3.06985 -0.00028 0.00092 -0.01644 -0.01551 -3.08536 D224 1.16428 0.00021 0.00055 -0.01296 -0.01240 1.15188 D225 -3.05310 -0.00010 0.00126 -0.02482 -0.02356 -3.07667 D226 -1.02052 -0.00028 0.00095 -0.01602 -0.01508 -1.03560 D227 -3.06254 0.00031 0.00057 -0.00934 -0.00875 -3.07129 D228 -0.99674 0.00000 0.00127 -0.02120 -0.01992 -1.01666 D229 1.03584 -0.00019 0.00096 -0.01239 -0.01143 1.02441 D230 -0.84669 -0.00006 -0.00044 0.01099 0.01057 -0.83612 D231 1.32847 0.00004 -0.00036 0.00408 0.00370 1.33217 D232 -2.88417 0.00008 -0.00033 0.00753 0.00720 -2.87697 D233 -1.14053 0.00114 -0.00063 0.02061 0.01998 -1.12054 D234 0.93475 0.00011 -0.00116 0.02767 0.02653 0.96128 D235 3.03092 0.00009 -0.00100 0.03368 0.03267 3.06360 D236 3.05909 0.00148 -0.00118 0.03391 0.03274 3.09183 D237 -1.14882 0.00045 -0.00171 0.04097 0.03929 -1.10954 D238 0.94735 0.00043 -0.00155 0.04698 0.04543 0.99278 D239 1.04093 0.00199 -0.00097 0.02778 0.02680 1.06773 D240 3.11621 0.00096 -0.00150 0.03484 0.03334 -3.13364 D241 -1.07080 0.00094 -0.00134 0.04084 0.03948 -1.03132 D242 0.98474 0.00043 0.00002 0.00976 0.00973 0.99447 D243 -1.17686 0.00008 0.00044 0.00503 0.00550 -1.17136 D244 3.06132 0.00039 0.00010 0.00782 0.00794 3.06927 D245 3.13520 -0.00019 0.00051 -0.01215 -0.01165 3.12355 D246 0.04194 -0.00011 0.00043 -0.00693 -0.00649 0.03546 D247 1.04615 0.00001 -0.00006 0.00085 0.00078 1.04694 D248 3.13152 0.00001 -0.00005 0.00102 0.00096 3.13248 D249 -1.06343 0.00002 -0.00006 0.00146 0.00140 -1.06203 Item Value Threshold Converged? Maximum Force 0.024773 0.000450 NO RMS Force 0.002763 0.000300 NO Maximum Displacement 0.915841 0.001800 NO RMS Displacement 0.144678 0.001200 NO Predicted change in Energy=-5.129589D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:54:30 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.125861 -0.332636 2.547320 2 6 0 -3.984427 -0.634019 0.295699 3 6 0 -5.332759 -0.191333 0.855194 4 6 0 -5.532915 -0.869165 2.213149 5 6 0 -4.319107 -0.645618 3.085649 6 1 0 -6.125697 -0.529844 0.172905 7 1 0 -6.408506 -0.413363 2.695749 8 1 0 -4.455545 -0.702474 4.153218 9 1 0 -3.963448 -1.710659 0.127070 10 8 0 -2.917666 -0.279761 1.197091 11 8 0 -3.644033 0.099847 -0.865226 12 8 0 -5.360918 1.206733 1.063131 13 1 0 -5.093115 1.625051 0.228951 14 8 0 -5.767430 -2.249955 1.927125 15 1 0 -5.852984 -2.730664 2.765163 16 6 0 -1.822064 0.047767 3.213180 17 8 0 -1.661204 0.162618 4.537027 18 8 0 -0.855086 0.292419 2.506492 19 6 0 -2.649583 0.044018 5.573063 20 1 0 -2.997466 -0.984968 5.680723 21 1 0 -2.130747 0.339512 6.485267 22 1 0 -3.489443 0.722039 5.398313 23 6 0 -2.761691 0.543667 -2.964514 24 6 0 -1.150124 -0.845531 -1.762151 25 6 0 -1.834064 -2.105367 -2.313393 26 6 0 -3.352375 -1.824715 -2.524721 27 6 0 -3.756722 -0.365955 -2.216950 28 1 0 -2.834501 0.344594 -4.041389 29 1 0 -1.730710 -2.880864 -1.539885 30 1 0 -3.530346 -1.953768 -3.602240 31 1 0 -4.772431 -0.195921 -2.594153 32 1 0 -1.506757 -0.723178 -0.731569 33 8 0 -1.436402 0.337783 -2.503829 34 8 0 0.239256 -0.905126 -1.656817 35 8 0 -1.277901 -2.542326 -3.540707 36 1 0 -0.425159 -2.982390 -3.343158 37 8 0 -4.205939 -2.686678 -1.787855 38 1 0 -4.093545 -3.590972 -2.122033 39 6 0 -3.061853 2.018853 -2.685260 40 8 0 -4.093576 2.428983 -3.427563 41 8 0 -2.426973 2.714895 -1.918481 42 6 0 1.961411 0.356034 -2.816864 43 6 0 2.744553 -0.699759 -0.757581 44 6 0 3.062224 -1.886270 -1.684189 45 6 0 1.968352 -2.093638 -2.771811 46 6 0 1.044204 -0.877403 -2.857375 47 1 0 2.777692 0.193336 -3.537102 48 1 0 3.109544 -2.782718 -1.047751 49 1 0 2.502930 -2.184882 -3.726749 50 1 0 0.425304 -0.889117 -3.754576 51 1 0 1.869887 -0.935418 -0.140947 52 8 0 2.471300 0.508602 -1.501637 53 8 0 3.840644 -0.442253 0.061690 54 8 0 4.282039 -1.656616 -2.370549 55 1 0 4.934527 -1.387315 -1.700869 56 8 0 1.126115 -3.224750 -2.547621 57 1 0 1.653672 -4.032453 -2.652554 58 6 0 1.280867 1.637879 -3.290335 59 8 0 1.206627 2.591036 -2.337008 60 8 0 0.815213 1.739395 -4.400321 61 6 0 0.685016 3.868855 -2.783273 62 1 0 1.321805 4.268985 -3.574677 63 1 0 -0.335885 3.754506 -3.149151 64 1 0 0.715149 4.516071 -1.906704 65 6 0 4.779261 -0.453322 2.279937 66 6 0 5.615891 1.756839 2.037243 67 6 0 4.371761 2.223127 1.257707 68 6 0 3.162471 1.333469 1.606634 69 6 0 3.539370 -0.151011 1.437391 70 1 0 4.541248 -0.254203 3.335789 71 1 0 4.584417 2.105291 0.189284 72 1 0 2.893888 1.489456 2.657299 73 1 0 2.705365 -0.786753 1.761628 74 1 0 6.513847 2.252930 1.654456 75 8 0 5.872276 0.373139 1.877184 76 8 0 5.377332 2.108925 3.387742 77 1 0 6.208465 2.017441 3.880536 78 8 0 4.133159 3.596789 1.475266 79 1 0 4.187406 3.737335 2.436185 80 8 0 2.008667 1.679924 0.855974 81 1 0 2.272508 1.604439 -0.080948 82 6 0 5.213510 -1.918332 2.187488 83 8 0 6.389759 -2.101340 2.798491 84 8 0 4.551552 -2.800413 1.681589 85 6 0 6.894376 -3.452690 2.798266 86 1 0 7.034751 -3.804395 1.773394 87 1 0 7.848087 -3.406234 3.322725 88 1 0 6.198972 -4.117789 3.316121 89 6 0 -4.487420 3.812542 -3.278719 90 1 0 -3.652219 4.468358 -3.532709 91 1 0 -5.314596 3.954127 -3.972600 92 1 0 -4.804724 4.006878 -2.251464 93 19 0 -0.738819 1.771963 0.031422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0688160 0.0375939 0.0331220 Leave Link 202 at Thu Oct 23 12:54:30 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9254.1073132339 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= 93 NActive= 93 NUniq= 93 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 Oct 23 12:54:30 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= 883 RedAO= T EigKep= 9.62D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 835 842 846 847 850 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:54:33 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:54:33 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.006948 0.030207 -0.003663 Rot= 0.999999 0.001296 0.000402 0.000869 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.85662413598 Leave Link 401 at Thu Oct 23 12:54:52 2014, MaxMem= 1048576000 cpu: 154.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 740000000 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= -3495.99982556430 DIIS: error= 3.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99982556430 IErMin= 1 ErrMin= 3.37D-03 ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-02 BMatP= 4.49D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.898 Goal= None Shift= 0.000 GapD= 0.898 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.49D-04 MaxDP=3.19D-02 OVMax= 3.37D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.49D-04 CP: 9.99D-01 E= -3496.07966425942 Delta-E= -0.079838695119 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07966425942 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 4.49D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.518D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.513D-02 0.101D+01 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=2.16D-02 DE=-7.98D-02 OVMax= 2.14D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.32D-04 CP: 9.99D-01 1.02D+00 E= -3496.07616012743 Delta-E= 0.003504131986 Rises=F Damp=F DIIS: error= 2.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07966425942 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 2.19D-03 IDIUse=3 WtCom= 1.70D-01 WtEn= 8.30D-01 Coeff-Com: -0.477D-01 0.692D+00 0.355D+00 Coeff-En: 0.000D+00 0.710D+00 0.290D+00 Coeff: -0.811D-02 0.707D+00 0.301D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=7.43D-05 MaxDP=1.50D-02 DE= 3.50D-03 OVMax= 1.48D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 9.99D-01 1.05D+00 4.81D-01 E= -3496.08180349746 Delta-E= -0.005643370030 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08180349746 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-05 BMatP= 2.19D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.231D-01 0.271D+00 0.986D-01 0.653D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.231D-01 0.271D+00 0.984D-01 0.654D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.70D-03 DE=-5.64D-03 OVMax= 1.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 9.99D-01 1.06D+00 4.28D-01 7.36D-01 E= -3496.08185801351 Delta-E= -0.000054516047 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08185801351 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 9.17D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.681D-02 0.633D-01 0.480D-02 0.418D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.210D+00 0.790D+00 Coeff: -0.680D-02 0.632D-01 0.480D-02 0.417D+00 0.522D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=8.71D-04 DE=-5.45D-05 OVMax= 9.93D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.54D-06 CP: 9.99D-01 1.06D+00 4.30D-01 8.62D-01 6.53D-01 E= -3496.08188169522 Delta-E= -0.000023681710 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08188169522 IErMin= 6 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.675D-02-0.593D-02 0.146D+00 0.251D+00 0.603D+00 Coeff: -0.135D-02 0.675D-02-0.593D-02 0.146D+00 0.251D+00 0.603D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.28D-04 DE=-2.37D-05 OVMax= 4.75D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 9.99D-01 1.06D+00 4.33D-01 8.76D-01 6.95D-01 CP: 6.84D-01 E= -3496.08188257858 Delta-E= -0.000000883356 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08188257858 IErMin= 7 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.547D-02-0.461D-02 0.337D-01 0.883D-01 0.390D+00 Coeff-Com: 0.498D+00 Coeff: 0.133D-03-0.547D-02-0.461D-02 0.337D-01 0.883D-01 0.390D+00 Coeff: 0.498D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=1.43D-04 DE=-8.83D-07 OVMax= 2.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.85D-07 CP: 9.99D-01 1.06D+00 4.33D-01 8.80D-01 6.98D-01 CP: 7.71D-01 5.50D-01 E= -3496.08188291096 Delta-E= -0.000000332380 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08188291096 IErMin= 8 ErrMin= 7.75D-06 ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-08 BMatP= 4.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.454D-02-0.212D-02 0.185D-02 0.233D-01 0.168D+00 Coeff-Com: 0.317D+00 0.497D+00 Coeff: 0.272D-03-0.454D-02-0.212D-02 0.185D-02 0.233D-01 0.168D+00 Coeff: 0.317D+00 0.497D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=3.65D-05 DE=-3.32D-07 OVMax= 6.71D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 9.99D-01 1.06D+00 4.33D-01 8.79D-01 7.04D-01 CP: 7.76D-01 6.31D-01 6.42D-01 E= -3496.08188295615 Delta-E= -0.000000045196 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08188295615 IErMin= 9 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 5.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.141D-02-0.406D-03-0.281D-02 0.769D-03 0.328D-01 Coeff-Com: 0.904D-01 0.237D+00 0.644D+00 Coeff: 0.104D-03-0.141D-02-0.406D-03-0.281D-02 0.769D-03 0.328D-01 Coeff: 0.904D-01 0.237D+00 0.644D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=7.52D-08 MaxDP=1.08D-05 DE=-4.52D-08 OVMax= 1.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.39D-08 CP: 9.99D-01 1.06D+00 4.33D-01 8.79D-01 7.04D-01 CP: 7.81D-01 6.40D-01 6.85D-01 8.55D-01 E= -3496.08188295845 Delta-E= -0.000000002297 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08188295845 IErMin=10 ErrMin= 9.02D-07 ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-10 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-04-0.168D-03 0.743D-04-0.197D-02-0.300D-02-0.519D-02 Coeff-Com: 0.750D-02 0.707D-01 0.393D+00 0.539D+00 Coeff: 0.225D-04-0.168D-03 0.743D-04-0.197D-02-0.300D-02-0.519D-02 Coeff: 0.750D-02 0.707D-01 0.393D+00 0.539D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=4.66D-06 DE=-2.30D-09 OVMax= 7.98D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 9.99D-01 1.06D+00 4.33D-01 8.79D-01 7.04D-01 CP: 7.82D-01 6.41D-01 7.10D-01 9.12D-01 6.97D-01 E= -3496.08188295825 Delta-E= 0.000000000198 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.08188295845 IErMin=11 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 7.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-06 0.844D-04 0.980D-04-0.848D-03-0.192D-02-0.743D-02 Coeff-Com: -0.700D-02 0.123D-01 0.156D+00 0.332D+00 0.517D+00 Coeff: 0.341D-06 0.844D-04 0.980D-04-0.848D-03-0.192D-02-0.743D-02 Coeff: -0.700D-02 0.123D-01 0.156D+00 0.332D+00 0.517D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.54D-06 DE= 1.98D-10 OVMax= 3.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.03D-09 CP: 9.99D-01 1.06D+00 4.33D-01 8.79D-01 7.04D-01 CP: 7.81D-01 6.44D-01 7.13D-01 9.33D-01 7.50D-01 CP: 6.44D-01 E= -3496.08188295879 Delta-E= -0.000000000535 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.08188295879 IErMin=12 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-05 0.761D-04 0.465D-04-0.212D-03-0.697D-03-0.365D-02 Coeff-Com: -0.527D-02-0.349D-02 0.334D-01 0.114D+00 0.296D+00 0.570D+00 Coeff: -0.316D-05 0.761D-04 0.465D-04-0.212D-03-0.697D-03-0.365D-02 Coeff: -0.527D-02-0.349D-02 0.334D-01 0.114D+00 0.296D+00 0.570D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=4.62D-07 DE=-5.35D-10 OVMax= 6.69D-07 SCF Done: E(RB3LYP) = -3496.08188296 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0075 KE= 3.470061214844D+03 PE=-2.668139798366D+04 EE= 1.046114757262D+04 Leave Link 502 at Thu Oct 23 13:00:50 2014, MaxMem= 1048576000 cpu: 2853.3 (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 Oct 23 13:00:51 2014, MaxMem= 1048576000 cpu: 5.2 (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 Oct 23 13:00:51 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 Oct 23 13:02:22 2014, MaxMem= 1048576000 cpu: 724.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.20563736D+00-3.03810203D-01 1.35118158D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001471986 -0.001760088 0.002142611 2 6 0.000035535 -0.002528875 0.001336733 3 6 0.000357848 -0.001282158 0.000736569 4 6 -0.000247492 0.000096821 0.000280932 5 6 0.000760003 0.001167501 -0.001589262 6 1 0.000262735 -0.000032489 0.000105256 7 1 0.000047607 0.000238679 -0.000043537 8 1 0.000373542 -0.000380527 0.000424345 9 1 -0.000627867 0.000100120 -0.000603918 10 8 -0.000946520 0.002671338 -0.006295812 11 8 -0.003565515 0.002804713 0.005229560 12 8 -0.001032357 0.001182906 -0.000005729 13 1 0.000121915 -0.000706301 -0.000231834 14 8 0.000378144 0.000710152 -0.000316631 15 1 -0.000263215 0.000030162 0.000177316 16 6 0.003077592 0.001647608 -0.003805061 17 8 -0.000041039 -0.001332106 0.000678058 18 8 -0.003805939 0.001066532 0.002719445 19 6 0.000097392 0.002161793 -0.001156663 20 1 0.000009672 -0.001762065 -0.000920095 21 1 0.000303865 0.000086773 -0.000251618 22 1 0.000319800 -0.000008826 0.000044524 23 6 0.000932491 -0.000040366 0.004989684 24 6 0.000636982 -0.002224600 0.003347574 25 6 0.002086779 -0.000485696 -0.003110376 26 6 -0.000110140 -0.000388687 -0.000451991 27 6 0.002707122 -0.003833997 -0.002945646 28 1 0.000661513 0.001624846 0.000380101 29 1 -0.000171040 0.000893449 0.000345284 30 1 0.000675536 0.001271349 -0.000223865 31 1 -0.000016864 -0.000493763 0.001550362 32 1 0.004336810 -0.001497213 -0.000913505 33 8 0.000580208 -0.001188888 -0.003385857 34 8 -0.004750798 0.004199604 -0.004022002 35 8 -0.010257428 0.001630967 -0.001571020 36 1 -0.000012599 -0.000373515 0.002345180 37 8 -0.000106703 0.000449585 0.000518072 38 1 -0.000109044 -0.000056809 -0.000379533 39 6 -0.002716617 -0.001026313 -0.010626217 40 8 0.002014724 0.000158798 0.004290650 41 8 -0.002818869 0.003924832 0.002197845 42 6 -0.000534528 0.003995880 0.000837619 43 6 -0.002986432 -0.004837130 0.003125556 44 6 -0.000713474 0.000508552 0.000104366 45 6 0.001836586 0.002640471 -0.003096021 46 6 0.000686429 -0.001390443 0.000844346 47 1 0.000508747 -0.001114887 0.001822337 48 1 0.001376741 0.000284800 0.000462374 49 1 -0.000498445 -0.001562490 0.000096945 50 1 0.000635734 0.000223486 0.000761825 51 1 0.002028516 0.000618747 -0.002415949 52 8 0.006265748 -0.001659577 -0.000224960 53 8 0.002980866 -0.000975730 -0.001321788 54 8 -0.001101446 -0.001619983 -0.000064689 55 1 -0.000085429 0.000385293 0.000378004 56 8 0.006553223 -0.003954852 0.001944162 57 1 0.000384605 -0.000606486 -0.000047753 58 6 -0.011547144 -0.004032671 0.005773568 59 8 0.001411560 0.002129020 -0.001021255 60 8 0.004161260 0.001857968 -0.001853226 61 6 0.000977638 -0.001248576 -0.000609081 62 1 -0.000283469 0.000302183 -0.000136042 63 1 -0.000069142 -0.000184858 0.000158472 64 1 0.000508666 -0.000026453 0.000112084 65 6 0.000314408 0.000272793 -0.003738748 66 6 -0.000295290 0.000211781 -0.000040061 67 6 0.000335370 -0.000875598 -0.000759493 68 6 0.000162673 0.000740120 0.006963506 69 6 -0.002128985 0.000623063 0.001169197 70 1 -0.000902044 -0.000079775 -0.000451597 71 1 0.000053975 0.000626543 0.000558843 72 1 -0.000025716 0.000501483 0.000020057 73 1 0.000987582 0.000386715 0.000609384 74 1 -0.000047948 -0.000314147 -0.000008400 75 8 0.000234562 0.000446578 0.001546588 76 8 0.000314605 -0.000386796 -0.000225012 77 1 0.000108566 -0.000086711 0.000168304 78 8 -0.000177767 0.000642997 -0.000417503 79 1 0.000179014 -0.000427050 0.000206668 80 8 -0.000451391 0.001194586 -0.001133885 81 1 -0.002867022 0.002523782 -0.004266506 82 6 0.000730485 -0.000235723 0.000171418 83 8 0.000049650 -0.000274332 -0.000942049 84 8 -0.000188326 0.000716744 0.000547467 85 6 -0.000373393 0.000085337 -0.000157839 86 1 -0.000011326 -0.000020980 0.000008345 87 1 -0.000033531 0.000154163 0.000033351 88 1 -0.000018120 -0.000031941 -0.000015402 89 6 -0.000442282 0.000807921 -0.000082916 90 1 0.000023714 -0.000019708 -0.000244818 91 1 0.000064958 -0.000095086 0.000159758 92 1 -0.000241822 0.000005616 -0.000004008 93 19 0.004442807 -0.003539884 0.003704532 ------------------------------------------------------------------- Cartesian Forces: Max 0.011547144 RMS 0.002134666 Leave Link 716 at Thu Oct 23 13:02:22 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 0.022267297 RMS 0.003044006 Search for a local minimum. Step number 16 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30440D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 16 15 DE= 2.03D-03 DEPred=-5.13D-03 R=-3.96D-01 Trust test=-3.96D-01 RLast= 6.15D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58451. Iteration 1 RMS(Cart)= 0.08569936 RMS(Int)= 0.00095085 Iteration 2 RMS(Cart)= 0.00296642 RMS(Int)= 0.00004696 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00004696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004696 ITry= 1 IFail=0 DXMaxC= 5.41D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54348 -0.00066 -0.00061 0.00000 -0.00062 2.54287 R2 2.58365 -0.00145 -0.00056 0.00000 -0.00056 2.58309 R3 2.85840 -0.00076 0.00130 0.00000 0.00130 2.85971 R4 2.88269 -0.00043 0.00013 0.00000 0.00012 2.88281 R5 2.05974 -0.00002 -0.00108 0.00000 -0.00108 2.05866 R6 2.72277 -0.00590 -0.00650 0.00000 -0.00650 2.71627 R7 2.67393 -0.00557 -0.00273 0.00000 -0.00273 2.67120 R8 2.89292 -0.00049 0.00239 0.00000 0.00240 2.89532 R9 2.07772 -0.00024 -0.00042 0.00000 -0.00042 2.07730 R10 2.67155 0.00046 0.00080 0.00000 0.00080 2.67235 R11 2.85628 0.00086 0.00217 0.00000 0.00216 2.85844 R12 2.07639 0.00004 -0.00003 0.00000 -0.00003 2.07637 R13 2.70131 -0.00071 -0.00125 0.00000 -0.00125 2.70006 R14 2.03666 0.00039 0.00093 0.00000 0.00093 2.03759 R15 2.71018 -0.00038 -0.00212 0.00000 -0.00212 2.70806 R16 1.83466 -0.00007 -0.00075 0.00000 -0.00075 1.83391 R17 1.83285 0.00016 -0.00009 0.00000 -0.00009 1.83275 R18 2.52944 -0.00158 -0.00388 0.00000 -0.00388 2.52556 R19 2.31004 -0.00437 -0.00197 0.00000 -0.00197 2.30807 R20 2.71512 -0.00219 -0.00267 0.00000 -0.00267 2.71244 R21 2.06268 0.00157 0.00309 0.00000 0.00309 2.06577 R22 2.06026 -0.00004 -0.00018 0.00000 -0.00018 2.06008 R23 2.06631 -0.00026 -0.00188 0.00000 -0.00188 2.06443 R24 2.91309 0.00118 0.00089 0.00000 0.00087 2.91396 R25 2.07405 -0.00071 -0.00037 0.00000 -0.00037 2.07368 R26 2.67982 0.00822 0.00248 0.00000 0.00245 2.68227 R27 2.89335 0.00364 0.00092 0.00000 0.00092 2.89428 R28 2.90233 0.00335 0.00382 0.00000 0.00380 2.90613 R29 2.07376 -0.00079 0.00171 0.00000 0.00171 2.07547 R30 2.69395 0.00855 0.00588 0.00000 0.00587 2.69982 R31 2.63549 0.00378 -0.00057 0.00000 -0.00057 2.63492 R32 2.94500 -0.00196 -0.00241 0.00000 -0.00237 2.94263 R33 2.07904 -0.00040 0.00027 0.00000 0.00027 2.07931 R34 2.67685 -0.00509 -0.00570 0.00000 -0.00570 2.67115 R35 2.91912 -0.00261 -0.00077 0.00000 -0.00073 2.91839 R36 2.07816 -0.00004 0.00103 0.00000 0.00103 2.07919 R37 2.68216 -0.00004 -0.00151 0.00000 -0.00151 2.68065 R38 2.07255 -0.00059 -0.00008 0.00000 -0.00008 2.07247 R39 5.13978 -0.00095 -0.08516 0.00000 -0.08516 5.05462 R40 2.73198 0.00006 0.00456 0.00000 0.00456 2.73653 R41 1.85140 0.00063 -0.00006 0.00000 -0.00006 1.85134 R42 1.83416 0.00017 -0.00017 0.00000 -0.00017 1.83399 R43 2.52381 -0.00312 -0.00256 0.00000 -0.00256 2.52125 R44 2.29545 0.00216 0.00143 0.00000 0.00143 2.29688 R45 2.73293 0.00081 0.00057 0.00000 0.00057 2.73350 R46 2.90568 0.00002 0.00089 0.00000 0.00089 2.90657 R47 2.08001 -0.00065 -0.00096 0.00000 -0.00096 2.07905 R48 2.68121 -0.00186 -0.00175 0.00000 -0.00176 2.67945 R49 2.88482 0.00039 -0.00010 0.00000 -0.00010 2.88472 R50 2.90755 0.00019 -0.00077 0.00000 -0.00076 2.90680 R51 2.07079 -0.00311 -0.00219 0.00000 -0.00219 2.06860 R52 2.73091 -0.00373 -0.00191 0.00000 -0.00191 2.72900 R53 2.63136 -0.00070 -0.00100 0.00000 -0.00100 2.63035 R54 2.94123 0.00286 0.00214 0.00000 0.00214 2.94337 R55 2.07948 0.00010 0.00024 0.00000 0.00024 2.07972 R56 2.68033 -0.00137 -0.00031 0.00000 -0.00031 2.68002 R57 2.89109 0.00969 0.00656 0.00000 0.00655 2.89765 R58 2.07526 -0.00020 0.00023 0.00000 0.00023 2.07550 R59 2.69843 -0.00018 -0.00272 0.00000 -0.00272 2.69571 R60 2.05984 -0.00099 -0.00069 0.00000 -0.00069 2.05915 R61 2.71762 0.00202 0.00276 0.00000 0.00276 2.72038 R62 1.83871 0.00031 0.00010 0.00000 0.00010 1.83881 R63 1.83382 0.00072 0.00004 0.00000 0.00004 1.83386 R64 2.55138 -0.00051 -0.00075 0.00000 -0.00075 2.55063 R65 2.28275 0.00025 -0.00013 0.00000 -0.00013 2.28261 R66 2.74111 -0.00128 -0.00105 0.00000 -0.00105 2.74007 R67 2.06311 0.00004 0.00021 0.00000 0.00021 2.06333 R68 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-1.24820 0.00222 -0.00394 0.00000 -0.00393 -1.25212 D169 0.77188 -0.00134 -0.00336 0.00000 -0.00335 0.76853 D170 2.90507 -0.00189 -0.00845 0.00000 -0.00842 2.89665 D171 3.01165 0.00218 -0.00032 0.00000 -0.00033 3.01132 D172 -1.25145 -0.00138 0.00025 0.00000 0.00024 -1.25121 D173 0.88174 -0.00193 -0.00484 0.00000 -0.00483 0.87691 D174 0.92999 -0.00015 0.00104 0.00000 0.00101 0.93101 D175 2.95007 -0.00371 0.00161 0.00000 0.00159 2.95166 D176 -1.19992 -0.00425 -0.00348 0.00000 -0.00348 -1.20340 D177 -1.18162 0.00086 0.01416 0.00000 0.01419 -1.16743 D178 2.95886 0.00129 0.00263 0.00000 0.00263 2.96149 D179 0.90961 -0.00210 -0.00012 0.00000 -0.00014 0.90947 D180 2.74572 -0.00169 -0.05774 0.00000 -0.05776 2.68797 D181 -1.44858 -0.00206 -0.05457 0.00000 -0.05454 -1.50312 D182 0.66011 0.00020 -0.04800 0.00000 -0.04801 0.61209 D183 3.04149 -0.00268 -0.04795 0.00000 -0.04795 2.99355 D184 -0.15088 0.00210 0.02244 0.00000 0.02243 -0.12844 D185 -1.04521 0.00033 -0.02108 0.00000 -0.02108 -1.06629 D186 1.07092 0.00056 -0.01829 0.00000 -0.01829 1.05263 D187 -3.12004 0.00045 -0.02010 0.00000 -0.02010 -3.14015 D188 -3.11755 0.00227 0.01279 0.00000 0.01280 -3.10475 D189 1.06141 -0.00071 0.00711 0.00000 0.00711 1.06851 D190 -1.04149 -0.00018 0.00731 0.00000 0.00730 -1.03419 D191 1.07294 0.00224 0.01356 0.00000 0.01356 1.08650 D192 -1.03129 -0.00073 0.00788 0.00000 0.00787 -1.02341 D193 -3.13418 -0.00020 0.00808 0.00000 0.00806 -3.12612 D194 -1.05253 0.00205 0.01382 0.00000 0.01383 -1.03870 D195 3.12643 -0.00093 0.00814 0.00000 0.00814 3.13457 D196 1.02353 -0.00040 0.00834 0.00000 0.00833 1.03186 D197 1.06593 0.00100 0.00327 0.00000 0.00328 1.06921 D198 -1.01791 0.00067 0.00219 0.00000 0.00218 -1.01573 D199 -3.05056 -0.00021 0.00595 0.00000 0.00596 -3.04460 D200 3.00538 -0.00002 0.03768 0.00000 0.03769 3.04307 D201 -0.18951 0.00015 0.04044 0.00000 0.04045 -0.14906 D202 -1.19744 -0.00072 0.03891 0.00000 0.03891 -1.15854 D203 1.89085 -0.00055 0.04167 0.00000 0.04167 1.93252 D204 0.86136 -0.00072 0.03360 0.00000 0.03360 0.89496 D205 -2.33353 -0.00056 0.03637 0.00000 0.03636 -2.29717 D206 2.95111 0.00019 0.00773 0.00000 0.00773 2.95885 D207 0.89693 -0.00024 0.00795 0.00000 0.00795 0.90488 D208 -1.13337 0.00003 0.00996 0.00000 0.00996 -1.12340 D209 0.91445 0.00015 0.00668 0.00000 0.00669 0.92113 D210 -1.13974 -0.00028 0.00691 0.00000 0.00690 -1.13283 D211 3.11315 -0.00001 0.00892 0.00000 0.00892 3.12207 D212 -1.23468 0.00038 0.00727 0.00000 0.00727 -1.22741 D213 2.99432 -0.00005 0.00749 0.00000 0.00748 3.00181 D214 0.96402 0.00022 0.00950 0.00000 0.00950 0.97352 D215 -1.00841 0.00028 -0.00868 0.00000 -0.00868 -1.01709 D216 -3.10276 0.00012 -0.00902 0.00000 -0.00903 -3.11179 D217 1.07431 0.00059 -0.00706 0.00000 -0.00706 1.06725 D218 -2.92267 0.00008 0.00108 0.00000 0.00108 -2.92159 D219 -0.83277 0.00024 0.00201 0.00000 0.00201 -0.83076 D220 1.20898 -0.00049 0.00194 0.00000 0.00194 1.21092 D221 -0.89788 0.00121 0.00750 0.00000 0.00749 -0.89039 D222 1.15676 0.00008 0.01402 0.00000 0.01402 1.17077 D223 -3.08536 -0.00123 0.00906 0.00000 0.00906 -3.07630 D224 1.15188 0.00139 0.00725 0.00000 0.00724 1.15912 D225 -3.07667 0.00026 0.01377 0.00000 0.01377 -3.06290 D226 -1.03560 -0.00105 0.00881 0.00000 0.00882 -1.02679 D227 -3.07129 0.00130 0.00511 0.00000 0.00511 -3.06618 D228 -1.01666 0.00017 0.01164 0.00000 0.01164 -1.00502 D229 1.02441 -0.00114 0.00668 0.00000 0.00668 1.03109 D230 -0.83612 -0.00018 -0.00618 0.00000 -0.00618 -0.84231 D231 1.33217 0.00013 -0.00216 0.00000 -0.00216 1.33001 D232 -2.87697 0.00019 -0.00421 0.00000 -0.00421 -2.88118 D233 -1.12054 0.00172 -0.01168 0.00000 -0.01168 -1.13222 D234 0.96128 -0.00096 -0.01551 0.00000 -0.01551 0.94577 D235 3.06360 -0.00080 -0.01910 0.00000 -0.01909 3.04450 D236 3.09183 0.00200 -0.01914 0.00000 -0.01914 3.07269 D237 -1.10954 -0.00069 -0.02296 0.00000 -0.02297 -1.13251 D238 0.99278 -0.00052 -0.02655 0.00000 -0.02655 0.96623 D239 1.06773 0.00109 -0.01566 0.00000 -0.01566 1.05207 D240 -3.13364 -0.00159 -0.01949 0.00000 -0.01949 3.13006 D241 -1.03132 -0.00143 -0.02308 0.00000 -0.02308 -1.05440 D242 0.99447 -0.00088 -0.00569 0.00000 -0.00567 0.98879 D243 -1.17136 -0.00058 -0.00321 0.00000 -0.00322 -1.17458 D244 3.06927 -0.00136 -0.00464 0.00000 -0.00465 3.06462 D245 3.12355 -0.00001 0.00681 0.00000 0.00681 3.13037 D246 0.03546 -0.00014 0.00379 0.00000 0.00379 0.03924 D247 1.04694 0.00004 -0.00046 0.00000 -0.00046 1.04648 D248 3.13248 0.00003 -0.00056 0.00000 -0.00056 3.13192 D249 -1.06203 -0.00002 -0.00082 0.00000 -0.00082 -1.06285 Item Value Threshold Converged? Maximum Force 0.022267 0.000450 NO RMS Force 0.003044 0.000300 NO Maximum Displacement 0.541403 0.001800 NO RMS Displacement 0.085023 0.001200 NO Predicted change in Energy=-2.038006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:02:22 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151409 -0.317311 2.534619 2 6 0 -4.027410 -0.675671 0.299815 3 6 0 -5.366517 -0.211784 0.864440 4 6 0 -5.555011 -0.876394 2.231996 5 6 0 -4.335724 -0.628924 3.092297 6 1 0 -6.170108 -0.547063 0.193469 7 1 0 -6.432077 -0.426355 2.717285 8 1 0 -4.461611 -0.658062 4.162772 9 1 0 -4.017637 -1.753698 0.143134 10 8 0 -2.951993 -0.314106 1.182334 11 8 0 -3.667629 0.041037 -0.864220 12 8 0 -5.378769 1.189016 1.057892 13 1 0 -5.146210 1.594563 0.207453 14 8 0 -5.779198 -2.260773 1.958617 15 1 0 -5.850987 -2.736165 2.800913 16 6 0 -1.843541 0.101833 3.170112 17 8 0 -1.681708 0.315421 4.479440 18 8 0 -0.876271 0.298361 2.450717 19 6 0 -2.670021 0.255947 5.518655 20 1 0 -2.995614 -0.772665 5.694559 21 1 0 -2.157899 0.626010 6.407025 22 1 0 -3.521201 0.903506 5.295940 23 6 0 -2.798388 0.498983 -2.957416 24 6 0 -1.159819 -0.903637 -1.794805 25 6 0 -1.848866 -2.149674 -2.375851 26 6 0 -3.373834 -1.877855 -2.535127 27 6 0 -3.785107 -0.424210 -2.214535 28 1 0 -2.866406 0.308436 -4.035949 29 1 0 -1.719652 -2.952773 -1.634875 30 1 0 -3.584799 -2.004737 -3.607493 31 1 0 -4.807458 -0.268572 -2.579695 32 1 0 -1.505661 -0.816114 -0.756065 33 8 0 -1.469339 0.299171 -2.500911 34 8 0 0.230005 -0.941968 -1.689453 35 8 0 -1.337461 -2.540476 -3.634326 36 1 0 -0.480791 -2.987371 -3.472507 37 8 0 -4.194496 -2.746883 -1.771217 38 1 0 -4.076972 -3.651885 -2.101425 39 6 0 -3.121032 1.969668 -2.676812 40 8 0 -4.136467 2.373609 -3.442174 41 8 0 -2.535390 2.661988 -1.867462 42 6 0 1.937855 0.390871 -2.781483 43 6 0 2.759725 -0.691020 -0.747286 44 6 0 3.112866 -1.844860 -1.701246 45 6 0 2.035737 -2.058029 -2.805947 46 6 0 1.065250 -0.872607 -2.870378 47 1 0 2.767463 0.271436 -3.494153 48 1 0 3.188624 -2.752097 -1.082884 49 1 0 2.585635 -2.100435 -3.755730 50 1 0 0.462919 -0.878708 -3.778402 51 1 0 1.900951 -0.972420 -0.129555 52 8 0 2.437076 0.522306 -1.460897 53 8 0 3.855322 -0.406120 0.062622 54 8 0 4.328748 -1.566289 -2.376034 55 1 0 4.973105 -1.304803 -1.695395 56 8 0 1.250322 -3.235517 -2.628261 57 1 0 1.820466 -4.011667 -2.747741 58 6 0 1.226149 1.666034 -3.226133 59 8 0 1.159882 2.608122 -2.261842 60 8 0 0.793418 1.797096 -4.346225 61 6 0 0.666447 3.900707 -2.695652 62 1 0 1.330966 4.308028 -3.460292 63 1 0 -0.345330 3.807801 -3.089665 64 1 0 0.681051 4.527933 -1.804432 65 6 0 4.795336 -0.462580 2.272411 66 6 0 5.703220 1.719699 2.074486 67 6 0 4.479441 2.241765 1.298160 68 6 0 3.235003 1.390217 1.624253 69 6 0 3.563023 -0.107751 1.440256 70 1 0 4.567777 -0.273466 3.332131 71 1 0 4.693757 2.134359 0.229355 72 1 0 2.952968 1.544885 2.671140 73 1 0 2.711973 -0.719137 1.766239 74 1 0 6.618685 2.196818 1.709380 75 8 0 5.915806 0.333568 1.883436 76 8 0 5.469545 2.046317 3.432496 77 1 0 6.294918 1.918382 3.926854 78 8 0 4.288853 3.619293 1.536094 79 1 0 4.338858 3.740892 2.499807 80 8 0 2.103035 1.788417 0.861169 81 1 0 2.363081 1.724107 -0.078737 82 6 0 5.186071 -1.938988 2.154990 83 8 0 6.334870 -2.173082 2.799501 84 8 0 4.519042 -2.789186 1.603331 85 6 0 6.803601 -3.537495 2.774098 86 1 0 6.969865 -3.861474 1.744056 87 1 0 7.739423 -3.531590 3.331688 88 1 0 6.073543 -4.198406 3.247584 89 6 0 -4.566082 3.745244 -3.279621 90 1 0 -3.737612 4.424018 -3.491229 91 1 0 -5.371713 3.881098 -3.999378 92 1 0 -4.923550 3.910657 -2.260492 93 19 0 -0.644971 1.575364 0.077328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0690691 0.0371922 0.0329144 Leave Link 202 at Thu Oct 23 13:02:23 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9238.9202468737 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= 93 NActive= 93 NUniq= 93 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 Oct 23 13:02:23 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= 883 RedAO= T EigKep= 9.80D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 834 837 842 845 846 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:02:26 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:02:26 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.002947 0.012671 -0.001278 Rot= 1.000000 0.000525 0.000168 0.000361 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.004034 -0.017533 0.002336 Rot= 1.000000 -0.000769 -0.000235 -0.000506 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.15D-01 Max alpha theta= 4.279 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 13:02:30 2014, MaxMem= 1048576000 cpu: 34.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 730000000 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= -3496.08553332754 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08553332754 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 4.26D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.562 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.34D-03 OVMax= 1.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -3496.08555493493 Delta-E= -0.000021607389 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08555493493 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 4.26D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.437D+00 0.563D+00 Coeff-En: 0.171D+00 0.829D+00 Coeff: 0.437D+00 0.563D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=1.00D-03 DE=-2.16D-05 OVMax= 9.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.64D-06 CP: 1.00D+00 8.32D-01 E= -3496.08556868448 Delta-E= -0.000013749548 Rises=F Damp=F DIIS: error= 8.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.08556868448 IErMin= 3 ErrMin= 8.60D-05 ErrMax= 8.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 2.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01 0.376D+00 0.609D+00 Coeff: 0.147D-01 0.376D+00 0.609D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=4.92D-04 DE=-1.37D-05 OVMax= 7.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 9.09D-01 6.20D-01 E= -3496.08557611565 Delta-E= -0.000007431177 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08557611565 IErMin= 4 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-02 0.222D+00 0.395D+00 0.389D+00 Coeff: -0.694D-02 0.222D+00 0.395D+00 0.389D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=9.67D-07 MaxDP=1.36D-04 DE=-7.43D-06 OVMax= 2.55D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.85D-07 CP: 1.00D+00 9.13D-01 6.49D-01 4.81D-01 E= -3496.08557685746 Delta-E= -0.000000741808 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08557685746 IErMin= 5 ErrMin= 8.61D-06 ErrMax= 8.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 9.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.784D-01 0.145D+00 0.204D+00 0.578D+00 Coeff: -0.480D-02 0.784D-01 0.145D+00 0.204D+00 0.578D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=2.46D-05 DE=-7.42D-07 OVMax= 4.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 9.13D-01 6.52D-01 5.00D-01 6.83D-01 E= -3496.08557688098 Delta-E= -0.000000023523 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08557688098 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.211D-01 0.400D-01 0.707D-01 0.297D+00 0.573D+00 Coeff: -0.186D-02 0.211D-01 0.400D-01 0.707D-01 0.297D+00 0.573D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=8.58D-06 DE=-2.35D-08 OVMax= 9.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 9.14D-01 6.52D-01 5.07D-01 7.23D-01 CP: 7.36D-01 E= -3496.08557688345 Delta-E= -0.000000002465 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08557688345 IErMin= 7 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-03 0.180D-02 0.368D-02 0.119D-01 0.798D-01 0.272D+00 Coeff-Com: 0.632D+00 Coeff: -0.353D-03 0.180D-02 0.368D-02 0.119D-01 0.798D-01 0.272D+00 Coeff: 0.632D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=2.97D-06 DE=-2.46D-09 OVMax= 5.56D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 9.14D-01 6.52D-01 5.08D-01 7.35D-01 CP: 7.80D-01 7.13D-01 E= -3496.08557688372 Delta-E= -0.000000000273 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08557688372 IErMin= 8 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-05-0.155D-02-0.276D-02-0.144D-02 0.140D-01 0.104D+00 Coeff-Com: 0.420D+00 0.468D+00 Coeff: -0.425D-05-0.155D-02-0.276D-02-0.144D-02 0.140D-01 0.104D+00 Coeff: 0.420D+00 0.468D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.27D-06 DE=-2.73D-10 OVMax= 2.55D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.09D-09 CP: 1.00D+00 9.14D-01 6.52D-01 5.09D-01 7.36D-01 CP: 7.92D-01 7.88D-01 6.03D-01 E= -3496.08557688393 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08557688393 IErMin= 9 ErrMin= 3.92D-08 ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-12 BMatP= 9.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-04-0.114D-02-0.207D-02-0.233D-02-0.142D-02 0.270D-01 Coeff-Com: 0.168D+00 0.261D+00 0.551D+00 Coeff: 0.407D-04-0.114D-02-0.207D-02-0.233D-02-0.142D-02 0.270D-01 Coeff: 0.168D+00 0.261D+00 0.551D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.20D-09 MaxDP=3.30D-07 DE=-2.13D-10 OVMax= 4.97D-07 SCF Done: E(RB3LYP) = -3496.08557688 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0075 KE= 3.470017022506D+03 PE=-2.665099930589D+04 EE= 1.044597645963D+04 Leave Link 502 at Thu Oct 23 13:06:46 2014, MaxMem= 1048576000 cpu: 2040.2 (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 Oct 23 13:06:47 2014, MaxMem= 1048576000 cpu: 5.2 (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 Oct 23 13:06:47 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 Oct 23 13:08:17 2014, MaxMem= 1048576000 cpu: 717.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.10147684D+00-5.55991686D-01 1.47681553D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000596526 -0.002293207 0.000727357 2 6 0.001883312 -0.001289166 -0.000829261 3 6 0.000357108 -0.000467412 0.000741586 4 6 -0.000099682 0.000163450 -0.000133016 5 6 0.000307082 0.001534607 -0.000721244 6 1 0.000217579 -0.000454149 0.000234157 7 1 0.000280109 0.000597572 -0.000153174 8 1 0.000152918 -0.000176234 0.000161372 9 1 -0.000516729 -0.000306284 -0.000273832 10 8 -0.000232310 0.001755771 -0.001639553 11 8 -0.005157825 0.001377072 0.003175942 12 8 -0.001558039 0.000278445 0.000004248 13 1 0.000841552 -0.000091919 -0.000186098 14 8 0.000400401 0.000209601 -0.000067307 15 1 -0.000309668 -0.000061125 0.000212584 16 6 0.000259719 0.001163929 -0.000737067 17 8 0.000142698 -0.001288948 0.000470327 18 8 -0.001535340 0.000345778 0.001455075 19 6 0.000026339 0.000404146 -0.000288407 20 1 -0.000045178 -0.000436346 -0.000189341 21 1 0.000147947 -0.000220519 -0.000007937 22 1 -0.000252848 0.000122639 -0.000393665 23 6 0.000591371 0.000040983 0.001586253 24 6 -0.001360263 -0.000327432 0.001106849 25 6 0.001298890 0.000352357 0.000492319 26 6 -0.000595942 0.000606406 -0.000053066 27 6 0.002338689 -0.002827834 -0.001836587 28 1 0.000379865 0.000775116 0.000360907 29 1 0.000077664 0.000945937 0.000319876 30 1 0.000610488 0.000896876 0.000089919 31 1 0.000378165 0.000406893 0.000537298 32 1 0.002349257 -0.001625067 -0.001590704 33 8 0.001282109 -0.001476267 -0.001669668 34 8 -0.000670546 0.000958225 -0.002679481 35 8 -0.000579014 -0.001044884 -0.000746948 36 1 0.000359923 0.000539141 0.000703285 37 8 -0.000121455 0.000094140 0.000621449 38 1 -0.000297276 -0.000172774 -0.000450414 39 6 -0.000688222 -0.000149282 -0.003397826 40 8 0.000494757 0.000257390 0.001843425 41 8 -0.000562984 0.001704197 0.000339824 42 6 -0.000809157 0.001272649 0.000540289 43 6 -0.001757294 -0.002357763 0.001052966 44 6 -0.000075320 0.000678843 -0.000251220 45 6 0.000212967 0.000264089 -0.000655888 46 6 -0.001263694 -0.001120107 0.001326630 47 1 0.000228063 -0.000285952 0.000675240 48 1 0.000451385 0.000197098 -0.000120975 49 1 -0.000548965 -0.000221969 -0.000066801 50 1 0.000385162 0.000003819 -0.000040881 51 1 0.000826539 0.000325981 -0.001291461 52 8 0.003261349 -0.000722359 -0.000313611 53 8 0.001147401 -0.000175744 0.000301318 54 8 -0.000162210 -0.000884058 0.000192256 55 1 0.000035612 0.000460031 0.000147777 56 8 -0.000768442 -0.000698727 0.000373856 57 1 0.000298201 0.000034069 -0.000202718 58 6 -0.004182546 -0.001600717 0.001935300 59 8 -0.000011940 0.000727452 -0.000162570 60 8 0.001414527 0.000627316 -0.000377635 61 6 0.000730557 -0.000667036 0.000289038 62 1 -0.000441941 0.000136928 -0.000259949 63 1 -0.000664794 -0.000261367 -0.000141134 64 1 0.000392790 0.000054777 0.000020830 65 6 0.000558253 -0.000133879 -0.001926126 66 6 0.000006627 0.000771720 0.000405767 67 6 -0.000165142 -0.000736166 0.000048415 68 6 0.000008075 0.000049291 0.002564782 69 6 -0.000652554 0.000371640 0.000468678 70 1 -0.000902730 -0.000036771 -0.000332768 71 1 0.000161748 0.000342481 0.000219773 72 1 0.000561837 0.000228737 0.000277586 73 1 0.000433014 0.000331302 0.000119058 74 1 -0.000155582 -0.000350183 -0.000273607 75 8 -0.000115558 -0.000245880 0.001085948 76 8 -0.000216010 -0.000056026 -0.000545368 77 1 0.000168680 -0.000083107 0.000027955 78 8 -0.000056635 0.000262915 -0.000169826 79 1 0.000084473 -0.000138403 0.000213310 80 8 0.000020240 0.000394891 -0.000176415 81 1 -0.002001735 0.001060564 -0.001847814 82 6 0.000726512 -0.000243787 0.000181596 83 8 0.000309305 -0.000098803 -0.000878170 84 8 -0.000643629 0.000645801 0.000553803 85 6 -0.000384721 0.000431515 -0.000029814 86 1 0.000010824 -0.000039868 -0.000012813 87 1 -0.000005458 0.000021683 0.000010141 88 1 -0.000012288 -0.000057184 -0.000007002 89 6 -0.000191462 0.000002782 -0.000019937 90 1 0.000025249 0.000067865 -0.000151522 91 1 0.000013494 0.000085454 0.000103720 92 1 -0.000096346 0.000092047 -0.000009439 93 19 0.002622120 0.000450296 -0.000010024 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157825 RMS 0.000953774 Leave Link 716 at Thu Oct 23 13:08:17 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 0.005916655 RMS 0.001092466 Search for a local minimum. Step number 17 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10925D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 16 15 17 ITU= 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00301 0.00306 0.00321 0.00378 Eigenvalues --- 0.00407 0.00496 0.00505 0.00592 0.00628 Eigenvalues --- 0.00751 0.00806 0.00810 0.00870 0.00889 Eigenvalues --- 0.01005 0.01082 0.01115 0.01272 0.01320 Eigenvalues --- 0.01338 0.01454 0.01484 0.01496 0.01498 Eigenvalues --- 0.01500 0.01510 0.01538 0.01556 0.01593 Eigenvalues --- 0.01598 0.01616 0.01635 0.01659 0.01692 Eigenvalues --- 0.01708 0.01725 0.01838 0.01923 0.02140 Eigenvalues --- 0.02181 0.02224 0.02246 0.02390 0.02474 Eigenvalues --- 0.02705 0.02949 0.03076 0.03175 0.03427 Eigenvalues --- 0.03515 0.03651 0.04351 0.04376 0.04443 Eigenvalues --- 0.04515 0.04559 0.04574 0.04666 0.04754 Eigenvalues --- 0.04849 0.04863 0.04893 0.05014 0.05088 Eigenvalues --- 0.05123 0.05188 0.05249 0.05356 0.05450 Eigenvalues --- 0.05483 0.05608 0.05686 0.05775 0.05821 Eigenvalues --- 0.06128 0.06249 0.06399 0.06481 0.06517 Eigenvalues --- 0.06589 0.06705 0.06910 0.06976 0.07047 Eigenvalues --- 0.07083 0.07162 0.07177 0.07251 0.07276 Eigenvalues --- 0.07479 0.07576 0.07917 0.08215 0.08322 Eigenvalues --- 0.08506 0.09188 0.09608 0.09719 0.10014 Eigenvalues --- 0.10111 0.10331 0.10351 0.10368 0.10583 Eigenvalues --- 0.10779 0.10795 0.10811 0.10870 0.11025 Eigenvalues --- 0.11463 0.11674 0.11937 0.12944 0.13222 Eigenvalues --- 0.14821 0.14866 0.15082 0.15503 0.15641 Eigenvalues --- 0.15767 0.15949 0.15990 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16041 0.16056 0.16099 Eigenvalues --- 0.16240 0.16644 0.16813 0.16943 0.17267 Eigenvalues --- 0.17824 0.18334 0.18825 0.19068 0.19102 Eigenvalues --- 0.19189 0.19359 0.19730 0.20081 0.20152 Eigenvalues --- 0.20341 0.20855 0.21886 0.22972 0.23541 Eigenvalues --- 0.23863 0.23941 0.24564 0.24640 0.24914 Eigenvalues --- 0.24936 0.24985 0.24993 0.24999 0.25000 Eigenvalues --- 0.25000 0.25068 0.25102 0.25185 0.25492 Eigenvalues --- 0.25644 0.25896 0.25940 0.26167 0.26206 Eigenvalues --- 0.26281 0.26605 0.27021 0.27159 0.27263 Eigenvalues --- 0.28381 0.29111 0.29201 0.29398 0.30172 Eigenvalues --- 0.30371 0.30963 0.31127 0.31247 0.31454 Eigenvalues --- 0.31502 0.31547 0.31575 0.31622 0.31667 Eigenvalues --- 0.31726 0.31764 0.31829 0.31918 0.31947 Eigenvalues --- 0.31972 0.32075 0.32113 0.32232 0.32313 Eigenvalues --- 0.33542 0.33666 0.33971 0.34039 0.34219 Eigenvalues --- 0.34226 0.34239 0.34242 0.34249 0.34339 Eigenvalues --- 0.34417 0.34451 0.34463 0.35460 0.38801 Eigenvalues --- 0.39251 0.39751 0.40015 0.40280 0.40876 Eigenvalues --- 0.40929 0.41120 0.41426 0.42181 0.42586 Eigenvalues --- 0.43032 0.43141 0.43263 0.43369 0.43720 Eigenvalues --- 0.44084 0.44125 0.44223 0.44398 0.44735 Eigenvalues --- 0.45136 0.45604 0.45712 0.45886 0.47177 Eigenvalues --- 0.48942 0.50522 0.52502 0.53198 0.53812 Eigenvalues --- 0.54798 0.55200 0.55654 0.56836 0.57418 Eigenvalues --- 0.57763 0.57982 0.58048 0.58079 0.58129 Eigenvalues --- 0.58180 0.72370 0.96037 0.97482 0.98707 Eigenvalues --- 0.99228 2.26172 2.91599 RFO step: Lambda=-5.96780819D-03 EMin= 2.39504587D-03 Quartic linear search produced a step of -0.00346. Iteration 1 RMS(Cart)= 0.22096400 RMS(Int)= 0.00741330 Iteration 2 RMS(Cart)= 0.02003984 RMS(Int)= 0.00013250 Iteration 3 RMS(Cart)= 0.00029183 RMS(Int)= 0.00009201 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009201 ITry= 1 IFail=0 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54287 -0.00102 0.00000 -0.00048 -0.00048 2.54239 R2 2.58309 0.00155 0.00000 0.00058 0.00055 2.58364 R3 2.85971 -0.00094 0.00000 -0.00351 -0.00351 2.85620 R4 2.88281 0.00004 0.00000 0.00044 0.00049 2.88330 R5 2.05866 0.00034 0.00000 0.00279 0.00279 2.06145 R6 2.71627 0.00037 -0.00002 0.00408 0.00402 2.72030 R7 2.67120 -0.00137 -0.00001 -0.00048 -0.00048 2.67072 R8 2.89532 -0.00130 0.00001 -0.00293 -0.00294 2.89238 R9 2.07730 -0.00016 0.00000 0.00138 0.00138 2.07868 R10 2.67235 0.00017 0.00000 -0.00189 -0.00189 2.67046 R11 2.85844 -0.00112 0.00001 -0.00360 -0.00357 2.85487 R12 2.07637 -0.00005 0.00000 0.00110 0.00110 2.07747 R13 2.70006 -0.00019 0.00000 0.00033 0.00033 2.70039 R14 2.03759 0.00015 0.00000 -0.00010 -0.00010 2.03749 R15 2.70806 0.00141 -0.00001 0.00281 0.00281 2.71087 R16 1.83391 0.00033 0.00000 0.00041 0.00041 1.83432 R17 1.83275 0.00024 0.00000 -0.00038 -0.00038 1.83237 R18 2.52556 -0.00063 -0.00001 0.00069 0.00068 2.52624 R19 2.30807 -0.00202 0.00000 0.00223 0.00222 2.31029 R20 2.71244 -0.00054 -0.00001 0.00062 0.00061 2.71306 R21 2.06577 0.00039 0.00001 -0.00089 -0.00088 2.06489 R22 2.06008 -0.00001 0.00000 0.00026 0.00026 2.06034 R23 2.06443 0.00035 0.00000 0.00246 0.00245 2.06688 R24 2.91396 0.00197 0.00000 0.00018 0.00017 2.91414 R25 2.07368 -0.00051 0.00000 0.00040 0.00040 2.07409 R26 2.68227 0.00153 0.00001 -0.00033 -0.00026 2.68202 R27 2.89428 0.00195 0.00000 0.00554 0.00554 2.89981 R28 2.90613 -0.00188 0.00001 -0.00866 -0.00866 2.89747 R29 2.07547 -0.00317 0.00000 -0.00518 -0.00517 2.07030 R30 2.69982 0.00077 0.00001 -0.00280 -0.00273 2.69709 R31 2.63492 -0.00418 0.00000 -0.01019 -0.01019 2.62472 R32 2.94263 0.00017 -0.00001 0.00018 0.00012 2.94275 R33 2.07931 -0.00047 0.00000 -0.00035 -0.00035 2.07895 R34 2.67115 0.00010 -0.00001 0.00678 0.00677 2.67792 R35 2.91839 -0.00091 0.00000 -0.00170 -0.00174 2.91666 R36 2.07919 -0.00031 0.00000 -0.00044 -0.00044 2.07876 R37 2.68065 0.00038 0.00000 0.00102 0.00101 2.68167 R38 2.07247 -0.00047 0.00000 0.00000 0.00000 2.07247 R39 5.05462 0.00124 -0.00021 0.07245 0.07224 5.12686 R40 2.73653 -0.00456 0.00001 -0.01380 -0.01379 2.72274 R41 1.85134 0.00019 0.00000 0.00025 0.00025 1.85159 R42 1.83399 0.00028 0.00000 -0.00013 -0.00013 1.83385 R43 2.52125 -0.00105 -0.00001 0.00145 0.00144 2.52269 R44 2.29688 0.00093 0.00000 -0.00076 -0.00076 2.29612 R45 2.73350 0.00030 0.00000 -0.00020 -0.00020 2.73330 R46 2.90657 -0.00181 0.00000 -0.00155 -0.00159 2.90497 R47 2.07905 -0.00023 0.00000 0.00060 0.00060 2.07965 R48 2.67945 -0.00126 0.00000 -0.00130 -0.00129 2.67815 R49 2.88472 0.00008 0.00000 -0.00029 -0.00029 2.88442 R50 2.90680 0.00082 0.00000 0.00364 0.00366 2.91046 R51 2.06860 -0.00146 -0.00001 0.00101 0.00101 2.06961 R52 2.72900 -0.00145 0.00000 -0.00405 -0.00400 2.72500 R53 2.63035 -0.00020 0.00000 -0.00033 -0.00033 2.63002 R54 2.94337 0.00154 0.00001 0.00141 0.00141 2.94479 R55 2.07972 -0.00020 0.00000 0.00088 0.00088 2.08060 R56 2.68002 -0.00036 0.00000 0.00002 0.00002 2.68004 R57 2.89765 0.00002 0.00002 -0.00801 -0.00803 2.88962 R58 2.07550 -0.00021 0.00000 0.00046 0.00046 2.07595 R59 2.69571 0.00083 -0.00001 0.00305 0.00304 2.69875 R60 2.05915 -0.00018 0.00000 0.00060 0.00060 2.05975 R61 2.72038 0.00102 0.00001 0.00109 0.00109 2.72147 R62 1.83881 0.00025 0.00000 -0.00030 -0.00030 1.83851 R63 1.83386 0.00017 0.00000 -0.00068 -0.00068 1.83319 R64 2.55063 -0.00019 0.00000 -0.00051 -0.00051 2.55011 R65 2.28261 -0.00009 0.00000 0.00043 0.00043 2.28304 R66 2.74007 -0.00064 0.00000 -0.00075 -0.00075 2.73931 R67 2.06333 -0.00003 0.00000 -0.00030 -0.00030 2.06303 R68 2.05934 0.00069 0.00000 0.00179 0.00179 2.06113 R69 2.05963 0.00005 0.00000 0.00011 0.00011 2.05974 R70 2.88886 -0.00141 0.00000 -0.00268 -0.00270 2.88616 R71 2.07917 -0.00014 0.00000 0.00105 0.00105 2.08023 R72 2.69947 -0.00065 0.00000 -0.00216 -0.00216 2.69731 R73 2.89458 -0.00062 0.00000 -0.00298 -0.00298 2.89160 R74 2.91096 -0.00019 0.00000 -0.00113 -0.00112 2.90983 R75 2.06925 -0.00019 0.00000 0.00075 0.00075 2.07000 R76 2.67452 0.00013 0.00000 -0.00150 -0.00148 2.67303 R77 2.67613 -0.00052 0.00000 -0.00099 -0.00098 2.67515 R78 2.91539 0.00001 0.00001 0.00067 0.00068 2.91607 R79 2.06993 -0.00022 0.00000 0.00136 0.00135 2.07128 R80 2.66613 0.00012 0.00000 -0.00026 -0.00026 2.66587 R81 2.91861 0.00197 0.00002 0.00799 0.00799 2.92659 R82 2.06961 0.00015 0.00000 0.00238 0.00238 2.07199 R83 2.68728 0.00307 0.00001 0.00141 0.00143 2.68870 R84 2.07383 -0.00048 0.00000 0.00097 0.00097 2.07480 R85 1.83410 0.00017 0.00000 -0.00058 -0.00058 1.83352 R86 1.83803 0.00020 0.00000 -0.00020 -0.00020 1.83783 R87 1.84690 0.00117 0.00000 0.00033 0.00033 1.84723 R88 2.52823 -0.00056 0.00000 -0.00021 -0.00021 2.52803 R89 2.29280 -0.00035 0.00000 -0.00013 -0.00013 2.29267 R90 2.72670 -0.00046 0.00000 -0.00193 -0.00193 2.72477 R91 2.06456 0.00002 0.00000 0.00017 0.00017 2.06473 R92 2.05859 0.00000 0.00000 0.00007 0.00007 2.05867 R93 2.06489 0.00004 0.00000 0.00016 0.00016 2.06505 R94 2.06307 0.00009 0.00000 0.00044 0.00044 2.06351 R95 2.05759 -0.00007 0.00000 0.00008 0.00008 2.05767 R96 2.06471 0.00003 0.00000 -0.00008 -0.00008 2.06463 A1 2.13998 0.00047 0.00000 0.00156 0.00114 2.14112 A2 2.27937 -0.00344 0.00001 -0.01295 -0.01278 2.26658 A3 1.86368 0.00297 -0.00001 0.01110 0.01123 1.87491 A4 1.94123 -0.00031 0.00000 -0.01007 -0.01002 1.93121 A5 1.93159 0.00025 0.00000 0.00467 0.00437 1.93596 A6 1.95415 -0.00099 0.00003 -0.01411 -0.01405 1.94010 A7 1.90764 0.00036 0.00001 0.00541 0.00548 1.91312 A8 1.96169 0.00020 0.00000 0.00683 0.00663 1.96833 A9 1.75955 0.00061 -0.00005 0.00985 0.00996 1.76950 A10 1.88226 0.00039 -0.00002 0.00743 0.00715 1.88941 A11 1.89973 -0.00014 0.00001 -0.00490 -0.00480 1.89494 A12 1.93848 -0.00008 0.00000 0.00332 0.00334 1.94182 A13 1.89925 -0.00035 0.00001 -0.00356 -0.00345 1.89580 A14 1.88233 0.00019 0.00000 0.00182 0.00185 1.88418 A15 1.95983 0.00001 -0.00001 -0.00369 -0.00374 1.95609 A16 1.91507 0.00005 -0.00001 0.00704 0.00683 1.92190 A17 1.89100 -0.00019 0.00001 -0.00504 -0.00491 1.88609 A18 1.84296 0.00005 -0.00001 0.00396 0.00398 1.84693 A19 1.90205 0.00027 0.00000 0.00146 0.00154 1.90359 A20 1.97557 -0.00036 0.00001 -0.00805 -0.00801 1.96756 A21 1.93490 0.00018 0.00000 0.00080 0.00076 1.93566 A22 2.10787 0.00047 -0.00001 0.00870 0.00834 2.11621 A23 2.11819 -0.00038 0.00000 -0.00112 -0.00098 2.11721 A24 2.05569 -0.00008 0.00001 -0.00696 -0.00680 2.04889 A25 2.09170 -0.00146 0.00001 -0.00804 -0.00864 2.08306 A26 2.20244 -0.00427 0.00001 0.00470 0.00471 2.20715 A27 1.86710 -0.00042 -0.00001 -0.00633 -0.00634 1.86077 A28 1.89692 -0.00002 0.00000 -0.00118 -0.00118 1.89574 A29 2.16558 -0.00234 0.00000 -0.00345 -0.00362 2.16196 A30 2.07335 0.00163 0.00001 -0.00168 -0.00184 2.07151 A31 2.04365 0.00072 -0.00001 0.00624 0.00606 2.04971 A32 2.23866 -0.00242 -0.00001 -0.00136 -0.00138 2.23728 A33 1.93968 -0.00039 -0.00002 0.00282 0.00280 1.94248 A34 1.82603 0.00006 0.00000 0.00166 0.00166 1.82770 A35 1.94370 -0.00030 0.00001 -0.00352 -0.00351 1.94018 A36 1.90520 0.00012 0.00001 -0.00248 -0.00247 1.90273 A37 1.93745 0.00012 0.00001 -0.00104 -0.00103 1.93643 A38 1.90809 0.00041 0.00000 0.00273 0.00273 1.91082 A39 1.90697 -0.00027 0.00001 -0.01004 -0.01003 1.89694 A40 1.93900 0.00055 0.00000 0.00843 0.00828 1.94728 A41 1.93032 0.00004 0.00000 0.00456 0.00457 1.93489 A42 1.92805 -0.00131 -0.00001 -0.00352 -0.00346 1.92458 A43 1.91108 -0.00081 -0.00002 -0.00467 -0.00470 1.90637 A44 1.84783 0.00182 0.00002 0.00562 0.00561 1.85343 A45 1.85545 0.00319 -0.00001 0.03064 0.03043 1.88588 A46 1.98050 -0.00097 -0.00002 0.01076 0.01025 1.99075 A47 2.04079 0.00177 0.00005 -0.02910 -0.02893 2.01186 A48 1.90935 0.00028 0.00000 0.00416 0.00368 1.91303 A49 1.81790 -0.00349 -0.00003 -0.00839 -0.00813 1.80977 A50 1.85088 -0.00101 0.00000 -0.00789 -0.00789 1.84298 A51 1.91346 0.00094 0.00000 0.00655 0.00639 1.91985 A52 1.85910 -0.00035 0.00000 -0.00571 -0.00576 1.85334 A53 1.98045 -0.00037 0.00002 -0.01337 -0.01333 1.96712 A54 1.88735 0.00087 -0.00001 0.00861 0.00869 1.89604 A55 1.88758 -0.00110 -0.00002 0.00874 0.00879 1.89636 A56 1.93400 0.00013 0.00000 -0.00391 -0.00409 1.92992 A57 1.98655 0.00128 0.00001 0.00303 0.00278 1.98932 A58 1.84143 -0.00123 0.00000 -0.00390 -0.00389 1.83754 A59 1.98727 0.00080 0.00000 0.00317 0.00325 1.99052 A60 1.83362 -0.00020 -0.00001 -0.00435 -0.00431 1.82932 A61 1.88681 -0.00120 0.00000 0.00512 0.00518 1.89200 A62 1.92121 0.00049 0.00001 -0.00433 -0.00435 1.91686 A63 1.77943 0.00309 -0.00002 0.00975 0.00968 1.78911 A64 2.07073 0.00006 0.00002 0.01058 0.01058 2.08131 A65 1.92206 -0.00204 -0.00001 -0.00991 -0.00991 1.91215 A66 1.86828 -0.00148 0.00000 0.00331 0.00301 1.87129 A67 1.92958 -0.00015 0.00003 -0.01371 -0.01357 1.91601 A68 1.88884 0.00062 -0.00002 -0.00102 -0.00098 1.88786 A69 1.83859 -0.00592 -0.00002 -0.02292 -0.02294 1.81565 A70 2.07182 0.00051 0.00001 0.00337 0.00326 2.07508 A71 2.10829 -0.00113 0.00006 -0.03438 -0.03432 2.07397 A72 1.87070 -0.00136 -0.00003 0.00722 0.00720 1.87789 A73 1.89441 -0.00010 0.00000 -0.00177 -0.00177 1.89264 A74 1.92405 0.00043 0.00000 0.00183 0.00178 1.92584 A75 2.17419 0.00159 0.00001 0.00277 0.00274 2.17693 A76 2.18493 -0.00202 -0.00001 -0.00468 -0.00472 2.18020 A77 2.03607 0.00055 0.00000 0.00156 0.00156 2.03764 A78 1.87673 0.00067 -0.00001 0.00209 0.00212 1.87886 A79 1.90681 0.00035 0.00001 0.00587 0.00566 1.91247 A80 1.98762 -0.00306 0.00001 -0.00837 -0.00827 1.97935 A81 1.92611 -0.00059 -0.00002 -0.00415 -0.00412 1.92199 A82 1.82716 0.00159 0.00000 0.01087 0.01085 1.83801 A83 1.93693 0.00110 0.00000 -0.00609 -0.00601 1.93092 A84 1.91479 -0.00098 0.00000 0.00046 0.00048 1.91528 A85 1.95527 0.00085 0.00000 0.00515 0.00510 1.96037 A86 1.91101 0.00287 0.00000 0.00302 0.00302 1.91403 A87 1.89606 0.00009 0.00000 -0.00699 -0.00699 1.88907 A88 1.91959 -0.00006 0.00001 0.00397 0.00395 1.92354 A89 1.86650 -0.00282 -0.00001 -0.00571 -0.00569 1.86081 A90 1.96465 -0.00031 0.00001 -0.00154 -0.00155 1.96310 A91 1.86054 -0.00035 -0.00001 -0.00006 -0.00003 1.86051 A92 1.92257 0.00056 0.00000 0.00238 0.00236 1.92493 A93 1.91059 0.00050 0.00002 0.00083 0.00088 1.91146 A94 1.85700 -0.00010 -0.00001 0.00268 0.00265 1.85965 A95 1.95007 -0.00029 -0.00001 -0.00446 -0.00447 1.94560 A96 1.94087 -0.00139 0.00001 0.00084 0.00072 1.94159 A97 1.84666 0.00062 -0.00001 0.00662 0.00657 1.85323 A98 1.98819 0.00024 -0.00001 0.00502 0.00509 1.99328 A99 1.88641 -0.00020 0.00000 -0.00779 -0.00774 1.87867 A100 1.87014 0.00106 0.00003 -0.00950 -0.00945 1.86069 A101 1.92998 -0.00040 -0.00002 0.00443 0.00430 1.93429 A102 1.89593 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-1.23653 D203 1.93252 -0.00071 0.00010 -0.08044 -0.08034 1.85218 D204 0.89496 -0.00054 0.00008 -0.07257 -0.07247 0.82249 D205 -2.29717 -0.00048 0.00009 -0.07492 -0.07481 -2.37199 D206 2.95885 -0.00007 0.00002 -0.00780 -0.00778 2.95107 D207 0.90488 -0.00024 0.00002 -0.01097 -0.01095 0.89393 D208 -1.12340 -0.00008 0.00002 -0.00927 -0.00925 -1.13265 D209 0.92113 -0.00003 0.00002 -0.00775 -0.00772 0.91341 D210 -1.13283 -0.00020 0.00002 -0.01092 -0.01089 -1.14372 D211 3.12207 -0.00004 0.00002 -0.00922 -0.00919 3.11288 D212 -1.22741 0.00006 0.00002 -0.00586 -0.00584 -1.23325 D213 3.00181 -0.00011 0.00002 -0.00903 -0.00901 2.99280 D214 0.97352 0.00005 0.00002 -0.00733 -0.00730 0.96622 D215 -1.01709 0.00023 -0.00002 0.00277 0.00276 -1.01433 D216 -3.11179 0.00018 -0.00002 0.00305 0.00304 -3.10875 D217 1.06725 0.00008 -0.00002 0.00027 0.00026 1.06751 D218 -2.92159 0.00004 0.00000 -0.00723 -0.00723 -2.92882 D219 -0.83076 0.00002 0.00000 -0.00787 -0.00787 -0.83863 D220 1.21092 -0.00012 0.00000 -0.00733 -0.00732 1.20360 D221 -0.89039 0.00060 0.00002 0.00911 0.00915 -0.88124 D222 1.17077 -0.00002 0.00003 0.00021 0.00025 1.17102 D223 -3.07630 -0.00060 0.00002 -0.00502 -0.00497 -3.08127 D224 1.15912 0.00065 0.00002 0.01099 0.01102 1.17014 D225 -3.06290 0.00004 0.00003 0.00210 0.00212 -3.06077 D226 -1.02679 -0.00054 0.00002 -0.00314 -0.00310 -1.02989 D227 -3.06618 0.00068 0.00001 0.01100 0.01102 -3.05516 D228 -1.00502 0.00006 0.00003 0.00210 0.00212 -1.00290 D229 1.03109 -0.00052 0.00002 -0.00314 -0.00310 1.02799 D230 -0.84231 -0.00011 -0.00002 0.01754 0.01752 -0.82479 D231 1.33001 0.00007 -0.00001 0.01844 0.01843 1.34844 D232 -2.88118 0.00013 -0.00001 0.01946 0.01945 -2.86173 D233 -1.13222 0.00132 -0.00003 0.00536 0.00537 -1.12685 D234 0.94577 -0.00034 -0.00004 -0.00687 -0.00693 0.93884 D235 3.04450 -0.00026 -0.00005 -0.00948 -0.00960 3.03491 D236 3.07269 0.00163 -0.00005 0.01412 0.01412 3.08681 D237 -1.13251 -0.00002 -0.00006 0.00188 0.00182 -1.13068 D238 0.96623 0.00005 -0.00007 -0.00073 -0.00084 0.96538 D239 1.05207 0.00152 -0.00004 0.01021 0.01024 1.06231 D240 3.13006 -0.00013 -0.00005 -0.00203 -0.00205 3.12801 D241 -1.05440 -0.00006 -0.00006 -0.00464 -0.00472 -1.05912 D242 0.98879 -0.00011 -0.00001 0.00178 0.00175 0.99055 D243 -1.17458 -0.00016 -0.00001 -0.00737 -0.00736 -1.18194 D244 3.06462 -0.00031 -0.00001 -0.00697 -0.00700 3.05762 D245 3.13037 -0.00012 0.00002 -0.01077 -0.01076 3.11960 D246 0.03924 -0.00013 0.00001 -0.00798 -0.00796 0.03128 D247 1.04648 0.00002 0.00000 0.00227 0.00227 1.04875 D248 3.13192 0.00002 0.00000 0.00171 0.00171 3.13362 D249 -1.06285 0.00001 0.00000 0.00125 0.00124 -1.06160 Item Value Threshold Converged? Maximum Force 0.005917 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 1.160337 0.001800 NO RMS Displacement 0.230824 0.001200 NO Predicted change in Energy=-4.292181D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:08:17 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.402988 -0.128400 2.542403 2 6 0 -4.072622 -0.666385 0.276797 3 6 0 -5.507467 -0.424356 0.735744 4 6 0 -5.678808 -1.048085 2.122928 5 6 0 -4.562918 -0.597992 3.036447 6 1 0 -6.189096 -0.930578 0.036385 7 1 0 -6.639418 -0.706375 2.534058 8 1 0 -4.748249 -0.628342 4.098158 9 1 0 -3.876912 -1.734525 0.172996 10 8 0 -3.132710 -0.090653 1.202711 11 8 0 -3.784401 0.059666 -0.900975 12 8 0 -5.785314 0.957134 0.841920 13 1 0 -5.509122 1.361015 0.003580 14 8 0 -5.686765 -2.461996 1.916071 15 1 0 -5.749509 -2.900684 2.778532 16 6 0 -2.217876 0.475289 3.260389 17 8 0 -2.119795 0.566135 4.590515 18 8 0 -1.289441 0.912385 2.595863 19 6 0 -3.106759 0.231996 5.578165 20 1 0 -3.262952 -0.848057 5.633558 21 1 0 -2.683365 0.578582 6.521210 22 1 0 -4.048753 0.754077 5.387480 23 6 0 -2.775355 0.478854 -2.950434 24 6 0 -1.152293 -0.840150 -1.671875 25 6 0 -1.784497 -2.129350 -2.209661 26 6 0 -3.300309 -1.904042 -2.486303 27 6 0 -3.774553 -0.456162 -2.239518 28 1 0 -2.793449 0.260457 -4.025892 29 1 0 -1.680515 -2.878423 -1.410677 30 1 0 -3.423905 -2.059903 -3.568199 31 1 0 -4.770514 -0.342080 -2.684273 32 1 0 -1.491842 -0.700439 -0.639677 33 8 0 -1.460581 0.323165 -2.439124 34 8 0 0.232226 -0.859405 -1.562777 35 8 0 -1.168858 -2.584404 -3.402167 36 1 0 -0.310249 -2.987770 -3.156958 37 8 0 -4.155367 -2.783346 -1.772526 38 1 0 -4.001393 -3.687002 -2.091020 39 6 0 -3.149927 1.950110 -2.727184 40 8 0 -4.194699 2.283632 -3.488307 41 8 0 -2.589086 2.696938 -1.949969 42 6 0 1.908330 0.446792 -2.704912 43 6 0 2.808914 -0.655865 -0.713880 44 6 0 3.091284 -1.826104 -1.674538 45 6 0 1.957924 -2.020300 -2.726265 46 6 0 1.024651 -0.809638 -2.765079 47 1 0 2.698379 0.335693 -3.462928 48 1 0 3.174734 -2.730645 -1.052396 49 1 0 2.455373 -2.088613 -3.703345 50 1 0 0.391408 -0.814190 -3.652224 51 1 0 1.968612 -0.909530 -0.058912 52 8 0 2.483285 0.561617 -1.414661 53 8 0 3.945040 -0.387279 0.043777 54 8 0 4.283232 -1.586376 -2.404696 55 1 0 4.957388 -1.310492 -1.759767 56 8 0 1.134023 -3.163623 -2.494919 57 1 0 1.665755 -3.961931 -2.639907 58 6 0 1.167554 1.727675 -3.079604 59 8 0 1.165176 2.652645 -2.097018 60 8 0 0.713873 1.901811 -4.185694 61 6 0 0.659865 3.956791 -2.478011 62 1 0 1.250944 4.354283 -3.305325 63 1 0 -0.389105 3.884745 -2.768014 64 1 0 0.777355 4.578303 -1.590346 65 6 0 4.961600 -0.451132 2.199159 66 6 0 6.052461 1.633267 1.915311 67 6 0 4.844847 2.254074 1.189151 68 6 0 3.544282 1.521827 1.581010 69 6 0 3.728047 -0.007012 1.415752 70 1 0 4.797393 -0.219797 3.262784 71 1 0 5.000729 2.120446 0.112478 72 1 0 3.329566 1.714864 2.638758 73 1 0 2.845049 -0.537521 1.795681 74 1 0 6.988283 2.018516 1.496127 75 8 0 6.129485 0.231344 1.743518 76 8 0 5.913851 2.000359 3.275469 77 1 0 6.745284 1.798232 3.732922 78 8 0 4.789253 3.644648 1.420110 79 1 0 4.911010 3.768840 2.376968 80 8 0 2.421731 2.023025 0.864740 81 1 0 2.615270 1.936456 -0.089501 82 6 0 5.201019 -1.959210 2.100182 83 8 0 6.390581 -2.287587 2.616660 84 8 0 4.391834 -2.751545 1.665044 85 6 0 6.713504 -3.692785 2.603499 86 1 0 6.722444 -4.070191 1.578183 87 1 0 7.705368 -3.762335 3.048650 88 1 0 5.983504 -4.256113 3.189949 89 6 0 -4.678650 3.641584 -3.370713 90 1 0 -3.885677 4.345973 -3.630359 91 1 0 -5.504918 3.712832 -4.076292 92 1 0 -5.020345 3.834403 -2.351036 93 19 0 -0.268461 1.588364 0.151006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0695615 0.0355668 0.0319929 Leave Link 202 at Thu Oct 23 13:08:17 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9186.0016953851 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= 93 NActive= 93 NUniq= 93 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 Oct 23 13:08:18 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= 883 RedAO= T EigKep= 9.87D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 834 834 834 835 836 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:08:20 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:08:21 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.018192 0.042136 0.014605 Rot= 0.999995 0.002677 -0.000340 0.001919 Ang= 0.38 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.85368968246 Leave Link 401 at Thu Oct 23 13:08:40 2014, MaxMem= 1048576000 cpu: 154.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 730000000 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= -3495.85409418144 DIIS: error= 6.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.85409418144 IErMin= 1 ErrMin= 6.37D-03 ErrMax= 6.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.897 Goal= None Shift= 0.000 GapD= 0.897 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.93D-04 MaxDP=4.64D-02 OVMax= 7.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.92D-04 CP: 9.98D-01 E= -3496.07596097510 Delta-E= -0.221866793660 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07596097510 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-03 BMatP= 1.23D-01 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: -0.655D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.647D-02 0.101D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=2.01D-02 DE=-2.22D-01 OVMax= 1.97D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-04 CP: 9.97D-01 1.01D+00 E= -3496.07052142828 Delta-E= 0.005439546811 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07596097510 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 2.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 5.61D-03 IDIUse=3 WtCom= 1.72D-01 WtEn= 8.28D-01 Coeff-Com: -0.478D-01 0.659D+00 0.389D+00 Coeff-En: 0.000D+00 0.661D+00 0.339D+00 Coeff: -0.823D-02 0.661D+00 0.348D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.25D-02 DE= 5.44D-03 OVMax= 1.64D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.14D-05 CP: 9.97D-01 1.05D+00 4.93D-01 E= -3496.08146486197 Delta-E= -0.010943433683 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08146486197 IErMin= 4 ErrMin= 3.42D-04 ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 5.61D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: -0.249D-01 0.288D+00 0.172D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.248D-01 0.287D+00 0.172D+00 0.566D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=2.29D-03 DE=-1.09D-02 OVMax= 4.11D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 9.97D-01 1.06D+00 4.63D-01 6.43D-01 E= -3496.08160411540 Delta-E= -0.000139253434 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08160411540 IErMin= 5 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-05 BMatP= 2.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.684D-02 0.630D-01 0.378D-01 0.373D+00 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.272D+00 0.728D+00 Coeff: -0.683D-02 0.628D-01 0.377D-01 0.373D+00 0.534D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.84D-06 MaxDP=8.94D-04 DE=-1.39D-04 OVMax= 1.96D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.71D-06 CP: 9.97D-01 1.06D+00 4.67D-01 7.54D-01 6.66D-01 E= -3496.08167105680 Delta-E= -0.000066941397 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08167105680 IErMin= 6 ErrMin= 3.59D-05 ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 9.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.514D-02 0.377D-02 0.126D+00 0.247D+00 0.619D+00 Coeff: -0.114D-02 0.514D-02 0.377D-02 0.126D+00 0.247D+00 0.619D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=2.79D-04 DE=-6.69D-05 OVMax= 5.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 9.97D-01 1.06D+00 4.71D-01 7.66D-01 7.00D-01 CP: 6.99D-01 E= -3496.08167334524 Delta-E= -0.000002288443 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08167334524 IErMin= 7 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 3.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-04-0.421D-02-0.199D-02 0.326D-01 0.858D-01 0.365D+00 Coeff-Com: 0.522D+00 Coeff: 0.713D-04-0.421D-02-0.199D-02 0.326D-01 0.858D-01 0.365D+00 Coeff: 0.522D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.60D-04 DE=-2.29D-06 OVMax= 3.55D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.06D-07 CP: 9.97D-01 1.06D+00 4.71D-01 7.70D-01 7.03D-01 CP: 7.48D-01 5.48D-01 E= -3496.08167384751 Delta-E= -0.000000502272 Rises=F Damp=F DIIS: error= 8.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08167384751 IErMin= 8 ErrMin= 8.62D-06 ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.389D-02-0.203D-02 0.469D-02 0.243D-01 0.158D+00 Coeff-Com: 0.343D+00 0.475D+00 Coeff: 0.227D-03-0.389D-02-0.203D-02 0.469D-02 0.243D-01 0.158D+00 Coeff: 0.343D+00 0.475D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=5.54D-05 DE=-5.02D-07 OVMax= 1.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 9.97D-01 1.06D+00 4.71D-01 7.69D-01 7.06D-01 CP: 7.59D-01 6.32D-01 5.71D-01 E= -3496.08167395105 Delta-E= -0.000000103537 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08167395105 IErMin= 9 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.165D-02-0.889D-03-0.133D-02 0.308D-02 0.444D-01 Coeff-Com: 0.131D+00 0.271D+00 0.555D+00 Coeff: 0.113D-03-0.165D-02-0.889D-03-0.133D-02 0.308D-02 0.444D-01 Coeff: 0.131D+00 0.271D+00 0.555D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.21D-05 DE=-1.04D-07 OVMax= 2.30D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.62D-08 CP: 9.97D-01 1.06D+00 4.71D-01 7.69D-01 7.06D-01 CP: 7.62D-01 6.35D-01 6.16D-01 6.43D-01 E= -3496.08167395907 Delta-E= -0.000000008014 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08167395907 IErMin=10 ErrMin= 5.23D-07 ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-04-0.382D-03-0.217D-03-0.120D-02-0.126D-02 0.397D-02 Coeff-Com: 0.272D-01 0.843D-01 0.304D+00 0.583D+00 Coeff: 0.320D-04-0.382D-03-0.217D-03-0.120D-02-0.126D-02 0.397D-02 Coeff: 0.272D-01 0.843D-01 0.304D+00 0.583D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=5.02D-06 DE=-8.01D-09 OVMax= 5.09D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 9.97D-01 1.06D+00 4.71D-01 7.69D-01 7.06D-01 CP: 7.62D-01 6.38D-01 6.30D-01 6.99D-01 7.17D-01 E= -3496.08167395973 Delta-E= -0.000000000669 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.08167395973 IErMin=11 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-05-0.171D-05-0.720D-05-0.528D-03-0.114D-02-0.353D-02 Coeff-Com: -0.979D-03 0.139D-01 0.112D+00 0.352D+00 0.528D+00 Coeff: 0.364D-05-0.171D-05-0.720D-05-0.528D-03-0.114D-02-0.353D-02 Coeff: -0.979D-03 0.139D-01 0.112D+00 0.352D+00 0.528D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=1.81D-06 DE=-6.69D-10 OVMax= 4.02D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 9.97D-01 1.06D+00 4.71D-01 7.69D-01 7.06D-01 CP: 7.62D-01 6.39D-01 6.31D-01 7.18D-01 7.60D-01 CP: 5.85D-01 E= -3496.08167395968 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 8.23D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.08167395973 IErMin=12 ErrMin= 8.23D-08 ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-06 0.345D-04 0.157D-04-0.209D-03-0.566D-03-0.254D-02 Coeff-Com: -0.313D-02 0.316D-03 0.391D-01 0.155D+00 0.318D+00 0.493D+00 Coeff: -0.669D-06 0.345D-04 0.157D-04-0.209D-03-0.566D-03-0.254D-02 Coeff: -0.313D-02 0.316D-03 0.391D-01 0.155D+00 0.318D+00 0.493D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=6.77D-07 DE= 5.09D-11 OVMax= 1.68D-06 SCF Done: E(RB3LYP) = -3496.08167396 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0075 KE= 3.470086825226D+03 PE=-2.654470044674D+04 EE= 1.039253025217D+04 Leave Link 502 at Thu Oct 23 13:14:40 2014, MaxMem= 1048576000 cpu: 2868.9 (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 Oct 23 13:14:41 2014, MaxMem= 1048576000 cpu: 5.2 (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 Oct 23 13:14:41 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 Oct 23 13:16:08 2014, MaxMem= 1048576000 cpu: 688.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.02756164D+00-1.02217359D+00 1.41530967D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223520 -0.000735362 -0.001291596 2 6 0.000187407 0.001220764 -0.001016468 3 6 -0.001057865 -0.001006684 0.000997080 4 6 -0.000956911 0.001056934 -0.000309316 5 6 -0.000976304 0.000540140 0.000152252 6 1 0.000820390 -0.000565356 0.000271535 7 1 0.000443124 0.000306337 -0.000086576 8 1 0.000003990 -0.000676452 -0.000800715 9 1 0.000300460 -0.000021232 -0.000377574 10 8 0.000419281 -0.001313000 -0.002702590 11 8 -0.002394741 -0.000759201 0.003244817 12 8 -0.000779651 -0.000878092 0.000449926 13 1 0.001029712 0.000484980 0.000010836 14 8 0.000498116 -0.000121320 -0.000394664 15 1 -0.000376954 -0.000154582 0.000355152 16 6 0.000355406 0.000400480 -0.003531610 17 8 0.000762492 0.000486460 -0.000339645 18 8 0.000152093 -0.000751236 0.002168000 19 6 0.000001620 0.001527665 -0.000036745 20 1 -0.000068184 -0.000857852 -0.000955627 21 1 0.000199168 0.000216211 -0.000254549 22 1 0.001155195 0.000265891 0.000908463 23 6 -0.000507888 0.001017042 0.000685447 24 6 -0.006048837 0.003260070 -0.000340237 25 6 0.000880274 -0.002289405 -0.003716678 26 6 -0.000415052 -0.000467050 -0.000523640 27 6 0.002903988 -0.001390367 -0.000444965 28 1 0.000821524 0.000912695 0.000064902 29 1 -0.001086646 0.000262929 0.000588604 30 1 0.000911742 0.001114849 0.000033934 31 1 0.000278643 -0.000179341 0.000832607 32 1 -0.002192178 -0.001637050 0.000194475 33 8 0.000389484 -0.002375595 -0.000262808 34 8 0.003567785 0.003279706 0.000344772 35 8 -0.018633244 0.005192226 -0.002047923 36 1 -0.000944229 -0.001102130 0.000089886 37 8 -0.000042498 0.001066971 0.001306314 38 1 -0.000152386 -0.000111240 -0.000342756 39 6 0.000227176 0.001463377 0.002441629 40 8 -0.000405990 -0.000625655 -0.000474243 41 8 0.000779380 -0.000650073 -0.001769148 42 6 -0.001125245 -0.002475761 -0.000539946 43 6 -0.001135791 0.000237372 0.001829418 44 6 0.000483623 -0.001098180 0.000895864 45 6 0.003976236 0.005578961 -0.002974907 46 6 0.000943127 0.000511567 -0.000196388 47 1 -0.000409077 0.000701648 0.000270379 48 1 0.000044326 0.000468584 0.000096731 49 1 0.000077723 -0.001974286 0.000864154 50 1 0.001188541 0.000783454 0.000753184 51 1 0.001330469 -0.001048326 -0.000474255 52 8 0.001526905 0.000438982 0.000946466 53 8 -0.000737687 0.000733113 -0.001100310 54 8 -0.001662784 -0.000117678 -0.000212831 55 1 0.000227663 0.000322585 0.000222188 56 8 0.016364221 -0.005709051 0.006332364 57 1 0.000370153 -0.001640357 0.000133298 58 6 0.002761178 0.001125714 -0.006256848 59 8 -0.001139755 -0.000378355 0.001171853 60 8 -0.000377653 -0.000751981 0.002287455 61 6 -0.000886427 0.001411806 -0.000498371 62 1 -0.000093382 -0.000183844 -0.000005977 63 1 -0.000336452 -0.000373990 0.000134966 64 1 0.000365030 0.000284549 -0.000057957 65 6 0.000759416 0.000222475 0.001046408 66 6 0.000342930 0.000873649 0.000381283 67 6 -0.000006021 0.000070546 -0.000511047 68 6 0.001668114 -0.001048955 -0.000220231 69 6 0.000386444 0.000120791 -0.000142760 70 1 -0.000267891 -0.000245384 -0.000092842 71 1 -0.000067921 0.000192048 0.000351962 72 1 0.000151859 -0.000022361 -0.000711764 73 1 0.000386079 0.000647054 -0.000022721 74 1 -0.000389020 -0.000284206 0.000101029 75 8 -0.000949778 -0.000640507 0.000637084 76 8 -0.000013174 -0.000222898 -0.000713896 77 1 0.000429666 0.000114534 0.000582759 78 8 -0.000190390 -0.000500364 -0.000705722 79 1 -0.000021077 0.000037725 0.000387688 80 8 -0.001860610 -0.001880856 -0.000300652 81 1 0.000488044 -0.000308111 0.000082918 82 6 0.001988612 0.000101420 0.000792123 83 8 -0.001434563 0.000412962 -0.001440675 84 8 -0.000773863 -0.000318404 0.000497356 85 6 0.000201232 -0.000120150 0.000168252 86 1 0.000035381 -0.000011176 0.000025430 87 1 -0.000058150 -0.000314456 -0.000046953 88 1 0.000053966 -0.000024710 -0.000004169 89 6 0.000308754 -0.000497113 0.000092683 90 1 0.000019843 -0.000042278 -0.000022297 91 1 -0.000061619 0.000114658 0.000040328 92 1 0.000091183 0.000016583 0.000028930 93 19 -0.003244798 0.001303504 0.002978409 ------------------------------------------------------------------- Cartesian Forces: Max 0.018633244 RMS 0.002017405 Leave Link 716 at Thu Oct 23 13:16:08 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 0.043111163 RMS 0.004870234 Search for a local minimum. Step number 18 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48702D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 16 15 18 17 DE= 3.90D-03 DEPred=-4.29D-03 R=-9.09D-01 Trust test=-9.09D-01 RLast= 6.61D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64896. Iteration 1 RMS(Cart)= 0.14279309 RMS(Int)= 0.00333425 Iteration 2 RMS(Cart)= 0.00961713 RMS(Int)= 0.00002476 Iteration 3 RMS(Cart)= 0.00004039 RMS(Int)= 0.00002095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002095 ITry= 1 IFail=0 DXMaxC= 7.48D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54239 0.00271 0.00031 0.00000 0.00031 2.54270 R2 2.58364 -0.00471 -0.00036 0.00000 -0.00035 2.58329 R3 2.85620 0.00153 0.00228 0.00000 0.00228 2.85847 R4 2.88330 -0.00089 -0.00032 0.00000 -0.00033 2.88297 R5 2.06145 0.00011 -0.00181 0.00000 -0.00181 2.05964 R6 2.72030 -0.00584 -0.00261 0.00000 -0.00260 2.71770 R7 2.67072 -0.00584 0.00031 0.00000 0.00031 2.67103 R8 2.89238 -0.00085 0.00191 0.00000 0.00192 2.89429 R9 2.07868 -0.00042 -0.00090 0.00000 -0.00090 2.07779 R10 2.67046 -0.00040 0.00123 0.00000 0.00123 2.67169 R11 2.85487 0.00260 0.00232 0.00000 0.00231 2.85718 R12 2.07747 -0.00032 -0.00071 0.00000 -0.00071 2.07675 R13 2.70039 0.00028 -0.00021 0.00000 -0.00021 2.70018 R14 2.03749 -0.00077 0.00006 0.00000 0.00006 2.03755 R15 2.71087 -0.00382 -0.00182 0.00000 -0.00182 2.70904 R16 1.83432 0.00049 -0.00026 0.00000 -0.00026 1.83405 R17 1.83237 0.00041 0.00025 0.00000 0.00025 1.83262 R18 2.52624 -0.00042 -0.00044 0.00000 -0.00044 2.52580 R19 2.31029 -0.00133 -0.00144 0.00000 -0.00144 2.30885 R20 2.71306 -0.00138 -0.00040 0.00000 -0.00040 2.71266 R21 2.06489 0.00081 0.00057 0.00000 0.00057 2.06546 R22 2.06034 -0.00008 -0.00017 0.00000 -0.00017 2.06017 R23 2.06688 -0.00103 -0.00159 0.00000 -0.00159 2.06529 R24 2.91414 -0.00235 -0.00011 0.00000 -0.00011 2.91402 R25 2.07409 -0.00026 -0.00026 0.00000 -0.00026 2.07382 R26 2.68202 -0.00252 0.00017 0.00000 0.00015 2.68217 R27 2.89981 -0.00039 -0.00359 0.00000 -0.00359 2.89622 R28 2.89747 0.01104 0.00562 0.00000 0.00562 2.90309 R29 2.07030 0.00463 0.00336 0.00000 0.00336 2.07366 R30 2.69709 0.00008 0.00177 0.00000 0.00176 2.69885 R31 2.62472 0.02647 0.00662 0.00000 0.00662 2.63134 R32 2.94275 -0.00183 -0.00008 0.00000 -0.00006 2.94268 R33 2.07895 0.00014 0.00023 0.00000 0.00023 2.07918 R34 2.67792 -0.00817 -0.00439 0.00000 -0.00439 2.67353 R35 2.91666 -0.00550 0.00113 0.00000 0.00113 2.91779 R36 2.07876 -0.00029 0.00028 0.00000 0.00028 2.07904 R37 2.68167 0.00000 -0.00066 0.00000 -0.00066 2.68101 R38 2.07247 -0.00061 0.00000 0.00000 0.00000 2.07247 R39 5.12686 0.00050 -0.04688 0.00000 -0.04688 5.07998 R40 2.72274 0.00904 0.00895 0.00000 0.00895 2.73169 R41 1.85159 -0.00035 -0.00016 0.00000 -0.00016 1.85143 R42 1.83385 0.00019 0.00009 0.00000 0.00009 1.83394 R43 2.52269 -0.00003 -0.00094 0.00000 -0.00094 2.52175 R44 2.29612 -0.00117 0.00049 0.00000 0.00049 2.29661 R45 2.73330 -0.00049 0.00013 0.00000 0.00013 2.73343 R46 2.90497 -0.00064 0.00103 0.00000 0.00104 2.90602 R47 2.07965 -0.00055 -0.00039 0.00000 -0.00039 2.07926 R48 2.67815 0.00313 0.00084 0.00000 0.00084 2.67899 R49 2.88442 0.00160 0.00019 0.00000 0.00019 2.88461 R50 2.91046 -0.00439 -0.00237 0.00000 -0.00238 2.90808 R51 2.06961 -0.00106 -0.00065 0.00000 -0.00065 2.06895 R52 2.72500 0.00052 0.00260 0.00000 0.00258 2.72759 R53 2.63002 -0.00089 0.00021 0.00000 0.00021 2.63024 R54 2.94479 -0.00043 -0.00092 0.00000 -0.00092 2.94387 R55 2.08060 -0.00033 -0.00057 0.00000 -0.00057 2.08003 R56 2.68004 -0.00118 -0.00001 0.00000 -0.00001 2.68003 R57 2.88962 0.01959 0.00521 0.00000 0.00522 2.89484 R58 2.07595 -0.00061 -0.00030 0.00000 -0.00030 2.07566 R59 2.69875 -0.00273 -0.00197 0.00000 -0.00197 2.69678 R60 2.05975 -0.00131 -0.00039 0.00000 -0.00039 2.05936 R61 2.72147 -0.00080 -0.00071 0.00000 -0.00071 2.72076 R62 1.83851 0.00040 0.00019 0.00000 0.00019 1.83871 R63 1.83319 0.00153 0.00044 0.00000 0.00044 1.83362 R64 2.55011 0.00108 0.00033 0.00000 0.00033 2.55045 R65 2.28304 -0.00206 -0.00028 0.00000 -0.00028 2.28276 R66 2.73931 0.00147 0.00049 0.00000 0.00049 2.73980 R67 2.06303 -0.00011 0.00020 0.00000 0.00020 2.06322 R68 2.06113 0.00031 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3.12801 0.00110 0.00133 0.00000 0.00133 3.12933 D241 -1.05912 0.00103 0.00306 0.00000 0.00307 -1.05605 D242 0.99055 -0.00018 -0.00114 0.00000 -0.00114 0.98941 D243 -1.18194 -0.00009 0.00477 0.00000 0.00477 -1.17717 D244 3.05762 0.00041 0.00454 0.00000 0.00454 3.06217 D245 3.11960 -0.00010 0.00698 0.00000 0.00699 3.12659 D246 0.03128 -0.00005 0.00517 0.00000 0.00517 0.03645 D247 1.04875 -0.00004 -0.00148 0.00000 -0.00148 1.04728 D248 3.13362 0.00001 -0.00111 0.00000 -0.00111 3.13252 D249 -1.06160 0.00007 -0.00081 0.00000 -0.00081 -1.06241 Item Value Threshold Converged? Maximum Force 0.043111 0.000450 NO RMS Force 0.004870 0.000300 NO Maximum Displacement 0.748158 0.001800 NO RMS Displacement 0.148674 0.001200 NO Predicted change in Energy=-2.202087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:16:08 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.238281 -0.250246 2.539703 2 6 0 -4.044185 -0.673725 0.291352 3 6 0 -5.422125 -0.284995 0.818257 4 6 0 -5.604175 -0.936273 2.192474 5 6 0 -4.417644 -0.617106 3.073544 6 1 0 -6.186661 -0.681940 0.134986 7 1 0 -6.512710 -0.522340 2.651776 8 1 0 -4.565211 -0.646029 4.141234 9 1 0 -3.969022 -1.751997 0.151374 10 8 0 -3.011840 -0.235566 1.191650 11 8 0 -3.708697 0.048738 -0.876265 12 8 0 -5.528219 1.115064 0.983780 13 1 0 -5.279827 1.518134 0.136561 14 8 0 -5.752960 -2.334804 1.940184 15 1 0 -5.821015 -2.797831 2.789567 16 6 0 -1.970130 0.234641 3.206604 17 8 0 -1.837184 0.404883 4.525629 18 8 0 -1.008859 0.516477 2.507103 19 6 0 -2.834105 0.248611 5.546570 20 1 0 -3.103560 -0.802451 5.678105 21 1 0 -2.355983 0.611104 6.456801 22 1 0 -3.717830 0.855694 5.334626 23 6 0 -2.790150 0.491514 -2.955612 24 6 0 -1.156571 -0.882504 -1.751796 25 6 0 -1.825851 -2.144175 -2.317761 26 6 0 -3.348586 -1.887532 -2.518474 27 6 0 -3.781858 -0.435150 -2.223709 28 1 0 -2.840825 0.290873 -4.033344 29 1 0 -1.705002 -2.928483 -1.555644 30 1 0 -3.529165 -2.025076 -3.594981 31 1 0 -4.795708 -0.293546 -2.617178 32 1 0 -1.499895 -0.776538 -0.714956 33 8 0 -1.465798 0.306682 -2.479728 34 8 0 0.231431 -0.914176 -1.645246 35 8 0 -1.277835 -2.558864 -3.554404 36 1 0 -0.419785 -2.991283 -3.362991 37 8 0 -4.182353 -2.759172 -1.771571 38 1 0 -4.052615 -3.663999 -2.097584 39 6 0 -3.130769 1.962913 -2.695095 40 8 0 -4.156824 2.342387 -3.459281 41 8 0 -2.553453 2.674541 -1.896795 42 6 0 1.927922 0.409561 -2.755305 43 6 0 2.778254 -0.679391 -0.735978 44 6 0 3.106629 -1.839088 -1.692770 45 6 0 2.009282 -2.045898 -2.778999 46 6 0 1.051519 -0.851609 -2.834008 47 1 0 2.743800 0.293115 -3.484305 48 1 0 3.185258 -2.745373 -1.073080 49 1 0 2.540874 -2.097449 -3.738798 50 1 0 0.438118 -0.857278 -3.734729 51 1 0 1.925834 -0.951182 -0.104955 52 8 0 2.454190 0.535371 -1.444972 53 8 0 3.888468 -0.399972 0.055621 54 8 0 4.314371 -1.573997 -2.387324 55 1 0 4.969378 -1.307288 -1.719069 56 8 0 1.210071 -3.211760 -2.582615 57 1 0 1.767086 -3.995750 -2.711455 58 6 0 1.205097 1.686668 -3.175584 59 8 0 1.161017 2.622953 -2.204527 60 8 0 0.764670 1.832624 -4.290909 61 6 0 0.662615 3.919498 -2.619986 62 1 0 1.301986 4.323167 -3.407580 63 1 0 -0.363485 3.833714 -2.977832 64 1 0 0.713391 4.545050 -1.728891 65 6 0 4.856671 -0.458782 2.246200 66 6 0 5.829972 1.691351 2.018853 67 6 0 4.610026 2.248236 1.261333 68 6 0 3.344655 1.437653 1.611013 69 6 0 3.622293 -0.072608 1.432177 70 1 0 4.651488 -0.254554 3.307884 71 1 0 4.803391 2.131371 0.189272 72 1 0 3.086451 1.606179 2.662362 73 1 0 2.759188 -0.656188 1.777465 74 1 0 6.753570 2.136723 1.634227 75 8 0 5.995019 0.298294 1.833333 76 8 0 5.630064 2.032773 3.378421 77 1 0 6.458929 1.878860 3.859129 78 8 0 4.466725 3.631647 1.498018 79 1 0 4.542589 3.754808 2.459805 80 8 0 2.214012 1.872143 0.865471 81 1 0 2.450303 1.799455 -0.080144 82 6 0 5.194560 -1.947986 2.133713 83 8 0 6.360754 -2.213722 2.733052 84 8 0 4.475319 -2.780329 1.621923 85 6 0 6.778732 -3.594197 2.710129 86 1 0 6.889982 -3.939163 1.679458 87 1 0 7.736789 -3.613295 3.228295 88 1 0 6.046282 -4.221281 3.224256 89 6 0 -4.605394 3.709694 -3.312560 90 1 0 -3.789100 4.397849 -3.540949 91 1 0 -5.418633 3.823018 -4.027667 92 1 0 -4.957158 3.884557 -2.293040 93 19 0 -0.510059 1.585478 0.102095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0692012 0.0366015 0.0325760 Leave Link 202 at Thu Oct 23 13:16:08 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9218.7503642875 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= 93 NActive= 93 NUniq= 93 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 Oct 23 13:16:08 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= 883 RedAO= T EigKep= 9.83D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 838 838 838 838 839 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:16:11 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:16:11 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.007468 0.015304 0.005285 Rot= 0.999999 0.000959 -0.000167 0.000716 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.010618 -0.026828 -0.009473 Rot= 0.999998 -0.001727 0.000170 -0.001197 Ang= -0.24 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.51D-01 Max alpha theta= 7.729 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 13:16:16 2014, MaxMem= 1048576000 cpu: 33.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 730000000 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= -3496.08640057382 DIIS: error= 3.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08640057382 IErMin= 1 ErrMin= 3.85D-04 ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 2.18D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.610 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=2.78D-03 OVMax= 3.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.31D-05 CP: 1.00D+00 E= -3496.08650647006 Delta-E= -0.000105896239 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08650647006 IErMin= 2 ErrMin= 2.75D-04 ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 2.18D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: 0.448D+00 0.552D+00 Coeff-En: 0.202D+00 0.798D+00 Coeff: 0.447D+00 0.553D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=3.06D-03 DE=-1.06D-04 OVMax= 3.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 7.83D-01 E= -3496.08657903657 Delta-E= -0.000072566510 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.08657903657 IErMin= 3 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.225D-01 0.380D+00 0.598D+00 Coeff-En: 0.000D+00 0.319D+00 0.681D+00 Coeff: 0.224D-01 0.380D+00 0.598D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.74D-06 MaxDP=1.80D-03 DE=-7.26D-05 OVMax= 2.05D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.75D-06 CP: 1.00D+00 8.73D-01 5.82D-01 E= -3496.08661885759 Delta-E= -0.000039821020 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08661885759 IErMin= 4 ErrMin= 6.55D-05 ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-06 BMatP= 6.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-02 0.227D+00 0.408D+00 0.375D+00 Coeff: -0.969D-02 0.227D+00 0.408D+00 0.375D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=4.48D-04 DE=-3.98D-05 OVMax= 7.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.94D-07 CP: 1.00D+00 8.80D-01 6.33D-01 4.35D-01 E= -3496.08662578667 Delta-E= -0.000006929080 Rises=F Damp=F DIIS: error= 8.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08662578667 IErMin= 5 ErrMin= 8.45D-06 ErrMax= 8.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 8.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-02 0.823D-01 0.153D+00 0.176D+00 0.595D+00 Coeff: -0.609D-02 0.823D-01 0.153D+00 0.176D+00 0.595D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=6.43D-05 DE=-6.93D-06 OVMax= 8.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 1.00D+00 8.80D-01 6.33D-01 4.53D-01 6.79D-01 E= -3496.08662587940 Delta-E= -0.000000092732 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08662587940 IErMin= 6 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02 0.246D-01 0.467D-01 0.620D-01 0.336D+00 0.533D+00 Coeff: -0.237D-02 0.246D-01 0.467D-01 0.620D-01 0.336D+00 0.533D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.91D-05 DE=-9.27D-08 OVMax= 4.41D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 8.80D-01 6.35D-01 4.54D-01 7.50D-01 CP: 6.55D-01 E= -3496.08662589757 Delta-E= -0.000000018172 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08662589757 IErMin= 7 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-03 0.582D-02 0.111D-01 0.178D-01 0.131D+00 0.310D+00 Coeff-Com: 0.525D+00 Coeff: -0.713D-03 0.582D-02 0.111D-01 0.178D-01 0.131D+00 0.310D+00 Coeff: 0.525D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=7.02D-08 MaxDP=1.04D-05 DE=-1.82D-08 OVMax= 2.07D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 8.81D-01 6.34D-01 4.56D-01 7.56D-01 CP: 6.98D-01 6.28D-01 E= -3496.08662589943 Delta-E= -0.000000001861 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08662589943 IErMin= 8 ErrMin= 4.21D-07 ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-10 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04-0.970D-03-0.187D-02-0.650D-04 0.205D-01 0.101D+00 Coeff-Com: 0.337D+00 0.545D+00 Coeff: -0.269D-04-0.970D-03-0.187D-02-0.650D-04 0.205D-01 0.101D+00 Coeff: 0.337D+00 0.545D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=3.95D-06 DE=-1.86D-09 OVMax= 7.47D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 8.81D-01 6.34D-01 4.56D-01 7.57D-01 CP: 7.13D-01 7.24D-01 6.47D-01 E= -3496.08662589961 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08662589961 IErMin= 9 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 5.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-04-0.103D-02-0.202D-02-0.135D-02 0.114D-02 0.350D-01 Coeff-Com: 0.157D+00 0.325D+00 0.486D+00 Coeff: 0.377D-04-0.103D-02-0.202D-02-0.135D-02 0.114D-02 0.350D-01 Coeff: 0.157D+00 0.325D+00 0.486D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=7.66D-07 DE=-1.73D-10 OVMax= 9.62D-07 SCF Done: E(RB3LYP) = -3496.08662590 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0075 KE= 3.470028844819D+03 PE=-2.661052544221D+04 EE= 1.042565960720D+04 Leave Link 502 at Thu Oct 23 13:20:35 2014, MaxMem= 1048576000 cpu: 2065.9 (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 Oct 23 13:20:36 2014, MaxMem= 1048576000 cpu: 5.2 (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 Oct 23 13:20:36 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 Oct 23 13:22:04 2014, MaxMem= 1048576000 cpu: 702.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.74913213D+00-7.17944454D-01 1.46646648D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690607 -0.001628392 -0.000173696 2 6 0.001379404 -0.000289770 -0.000971029 3 6 -0.000092600 -0.000485923 0.000908234 4 6 -0.000421655 0.000502705 -0.000302471 5 6 -0.000186729 0.001224433 -0.000305219 6 1 0.000403495 -0.000539669 0.000227969 7 1 0.000340730 0.000491403 -0.000121028 8 1 0.000078433 -0.000381147 -0.000223791 9 1 -0.000201590 -0.000208454 -0.000287669 10 8 -0.000004681 0.000751675 -0.001910195 11 8 -0.004044586 0.000524709 0.003188195 12 8 -0.001393143 -0.000299113 0.000173487 13 1 0.001003368 0.000107944 -0.000083259 14 8 0.000445180 0.000087427 -0.000183222 15 1 -0.000336614 -0.000097467 0.000260262 16 6 -0.000308243 0.000781398 -0.001138607 17 8 0.000517254 -0.000727896 -0.000278262 18 8 -0.001089691 0.000039695 0.002188549 19 6 0.000029647 0.000829775 -0.000162046 20 1 -0.000029075 -0.000604411 -0.000424621 21 1 0.000187693 -0.000080336 -0.000114790 22 1 0.000252293 0.000162668 0.000048105 23 6 0.000217542 0.000408727 0.001340854 24 6 -0.002863829 0.000960202 0.000613988 25 6 0.001126213 -0.000414025 -0.000745614 26 6 -0.000521747 0.000209501 -0.000355562 27 6 0.002502579 -0.002356938 -0.001271877 28 1 0.000533677 0.000814920 0.000259971 29 1 -0.000311480 0.000733547 0.000369349 30 1 0.000696063 0.000968290 0.000056531 31 1 0.000339439 0.000174979 0.000610276 32 1 0.000590967 -0.001669472 -0.001006027 33 8 0.000989053 -0.001860420 -0.001218503 34 8 0.000714283 0.001774430 -0.001631408 35 8 -0.005181736 0.000591929 -0.000717993 36 1 0.000509824 -0.000015291 0.000884502 37 8 -0.000090617 0.000385429 0.000813187 38 1 -0.000256885 -0.000164948 -0.000428977 39 6 -0.000222141 0.000324863 -0.001176923 40 8 0.000129263 -0.000003948 0.000988917 41 8 0.000099198 0.000778337 -0.000244021 42 6 -0.000902158 -0.000007891 0.000212089 43 6 -0.001592377 -0.001370860 0.001352423 44 6 0.000082736 0.000052892 0.000087781 45 6 0.001427990 0.002018191 -0.001366570 46 6 -0.000502768 -0.000574854 0.000857427 47 1 0.000000063 0.000051876 0.000499667 48 1 0.000307762 0.000289224 -0.000050108 49 1 -0.000306103 -0.000807470 0.000257812 50 1 0.000600501 0.000268668 0.000242852 51 1 0.001018399 -0.000158109 -0.000990914 52 8 0.002565676 -0.000283206 0.000083696 53 8 0.000432234 0.000166127 -0.000130251 54 8 -0.000658380 -0.000609348 0.000038401 55 1 0.000094871 0.000413928 0.000167971 56 8 0.002989446 -0.001905696 0.001545103 57 1 0.000281410 -0.000469561 -0.000134751 58 6 -0.001650660 -0.000745776 -0.000824341 59 8 -0.000580873 0.000276355 0.000491881 60 8 0.000752664 0.000186076 0.000576325 61 6 0.000176370 0.000010809 -0.000091499 62 1 -0.000313309 0.000032765 -0.000156688 63 1 -0.000525523 -0.000287919 0.000033285 64 1 0.000381046 0.000142850 -0.000010969 65 6 0.000619338 -0.000082245 -0.000876748 66 6 0.000063624 0.000793167 0.000420181 67 6 -0.000100425 -0.000427026 -0.000162207 68 6 0.000640570 -0.000347592 0.001639360 69 6 -0.000250923 0.000337265 0.000207936 70 1 -0.000679059 -0.000073775 -0.000263688 71 1 0.000077571 0.000259203 0.000264726 72 1 0.000418635 0.000150577 -0.000086996 73 1 0.000416439 0.000424274 0.000064765 74 1 -0.000237555 -0.000337101 -0.000146056 75 8 -0.000349072 -0.000376669 0.000924223 76 8 -0.000126089 -0.000105676 -0.000619867 77 1 0.000251331 -0.000005204 0.000233012 78 8 -0.000063942 -0.000014961 -0.000362538 79 1 0.000020529 -0.000078917 0.000276947 80 8 -0.000589322 -0.000429663 -0.000321521 81 1 -0.001049779 0.000458026 -0.001156810 82 6 0.001142587 -0.000123703 0.000390353 83 8 -0.000316003 0.000070378 -0.001111076 84 8 -0.000655219 0.000309890 0.000566354 85 6 -0.000172589 0.000255949 0.000054113 86 1 0.000028433 -0.000035659 -0.000002855 87 1 -0.000013992 -0.000096294 -0.000010977 88 1 0.000008120 -0.000043796 -0.000004037 89 6 -0.000014925 -0.000202463 0.000014213 90 1 0.000019341 0.000030624 -0.000107528 91 1 -0.000012655 0.000099409 0.000080739 92 1 -0.000029598 0.000070283 0.000005110 93 19 0.000656437 0.001031263 -0.000055312 ------------------------------------------------------------------- Cartesian Forces: Max 0.005181736 RMS 0.000853217 Leave Link 716 at Thu Oct 23 13:22:04 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 0.008889374 RMS 0.001208584 Search for a local minimum. Step number 19 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12086D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 16 15 18 17 19 ITU= 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00301 0.00306 0.00321 0.00390 Eigenvalues --- 0.00414 0.00500 0.00568 0.00604 0.00701 Eigenvalues --- 0.00795 0.00812 0.00846 0.00879 0.00920 Eigenvalues --- 0.00941 0.01072 0.01153 0.01249 0.01336 Eigenvalues --- 0.01428 0.01484 0.01495 0.01499 0.01500 Eigenvalues --- 0.01510 0.01533 0.01548 0.01572 0.01592 Eigenvalues --- 0.01600 0.01607 0.01637 0.01675 0.01691 Eigenvalues --- 0.01708 0.01792 0.01902 0.02072 0.02140 Eigenvalues --- 0.02224 0.02242 0.02309 0.02415 0.02688 Eigenvalues --- 0.02745 0.02939 0.03087 0.03424 0.03518 Eigenvalues --- 0.03563 0.03683 0.04345 0.04370 0.04462 Eigenvalues --- 0.04533 0.04558 0.04574 0.04672 0.04815 Eigenvalues --- 0.04859 0.04866 0.04886 0.05041 0.05091 Eigenvalues --- 0.05174 0.05249 0.05292 0.05403 0.05457 Eigenvalues --- 0.05540 0.05681 0.05722 0.05830 0.05922 Eigenvalues --- 0.06217 0.06244 0.06455 0.06514 0.06571 Eigenvalues --- 0.06695 0.06800 0.06940 0.07015 0.07065 Eigenvalues --- 0.07112 0.07159 0.07198 0.07242 0.07450 Eigenvalues --- 0.07489 0.07662 0.07987 0.08291 0.08485 Eigenvalues --- 0.08534 0.09186 0.09652 0.09746 0.10046 Eigenvalues --- 0.10115 0.10329 0.10348 0.10367 0.10651 Eigenvalues --- 0.10784 0.10796 0.10813 0.10868 0.11027 Eigenvalues --- 0.11472 0.11717 0.12157 0.12991 0.13367 Eigenvalues --- 0.14822 0.14881 0.15028 0.15603 0.15639 Eigenvalues --- 0.15767 0.15946 0.15989 0.15996 0.15998 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 0.16013 0.16041 0.16055 0.16173 Eigenvalues --- 0.16267 0.16563 0.16887 0.17221 0.17482 Eigenvalues --- 0.18347 0.18470 0.18878 0.19069 0.19134 Eigenvalues --- 0.19243 0.19388 0.19740 0.20166 0.20323 Eigenvalues --- 0.20757 0.21434 0.22327 0.23364 0.23409 Eigenvalues --- 0.23898 0.23916 0.24644 0.24704 0.24917 Eigenvalues --- 0.24955 0.24980 0.24991 0.24998 0.25000 Eigenvalues --- 0.25018 0.25067 0.25135 0.25346 0.25535 Eigenvalues --- 0.25766 0.25919 0.26114 0.26192 0.26330 Eigenvalues --- 0.26566 0.26745 0.26957 0.27058 0.27186 Eigenvalues --- 0.29063 0.29130 0.29365 0.29403 0.30287 Eigenvalues --- 0.30508 0.31140 0.31164 0.31289 0.31459 Eigenvalues --- 0.31506 0.31537 0.31584 0.31624 0.31658 Eigenvalues --- 0.31729 0.31776 0.31917 0.31929 0.31944 Eigenvalues --- 0.31999 0.32095 0.32165 0.32229 0.32845 Eigenvalues --- 0.33666 0.33827 0.33953 0.34020 0.34222 Eigenvalues --- 0.34228 0.34240 0.34242 0.34248 0.34340 Eigenvalues --- 0.34420 0.34453 0.34466 0.36739 0.38944 Eigenvalues --- 0.39361 0.39958 0.40075 0.40735 0.40882 Eigenvalues --- 0.41048 0.41539 0.41993 0.42213 0.42592 Eigenvalues --- 0.43052 0.43185 0.43270 0.43374 0.43724 Eigenvalues --- 0.44106 0.44189 0.44222 0.44399 0.44785 Eigenvalues --- 0.45305 0.45553 0.45758 0.45833 0.47226 Eigenvalues --- 0.49757 0.52102 0.52626 0.53229 0.54194 Eigenvalues --- 0.54423 0.55239 0.56619 0.57380 0.57744 Eigenvalues --- 0.57981 0.58015 0.58074 0.58126 0.58179 Eigenvalues --- 0.62487 0.72900 0.96037 0.97488 0.98731 Eigenvalues --- 0.99338 1.99581 2.79177 RFO step: Lambda=-5.17965801D-03 EMin= 2.24614289D-03 Quartic linear search produced a step of -0.02017. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.09121155 RMS(Int)= 0.00107148 Iteration 2 RMS(Cart)= 0.00279266 RMS(Int)= 0.00003189 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00003186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003186 ITry= 1 IFail=0 DXMaxC= 5.06D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54270 0.00010 0.00000 0.00013 0.00013 2.54283 R2 2.58329 0.00022 0.00000 0.00028 0.00027 2.58356 R3 2.85847 -0.00020 0.00002 -0.00111 -0.00109 2.85738 R4 2.88297 -0.00016 0.00000 -0.00022 -0.00021 2.88276 R5 2.05964 0.00023 -0.00002 0.00123 0.00121 2.06085 R6 2.71770 -0.00096 -0.00003 0.00062 0.00059 2.71828 R7 2.67103 -0.00251 0.00000 -0.00313 -0.00313 2.66790 R8 2.89429 -0.00145 0.00002 -0.00428 -0.00427 2.89003 R9 2.07779 -0.00023 -0.00001 0.00001 0.00000 2.07779 R10 2.67169 -0.00015 0.00001 -0.00085 -0.00084 2.67085 R11 2.85718 -0.00035 0.00003 -0.00185 -0.00182 2.85536 R12 2.07675 -0.00015 -0.00001 -0.00007 -0.00008 2.07667 R13 2.70018 -0.00001 0.00000 0.00043 0.00042 2.70060 R14 2.03755 -0.00022 0.00000 -0.00105 -0.00105 2.03650 R15 2.70904 0.00017 -0.00002 0.00135 0.00133 2.71037 R16 1.83405 0.00038 0.00000 0.00063 0.00063 1.83468 R17 1.83262 0.00030 0.00000 0.00031 0.00031 1.83293 R18 2.52580 -0.00088 0.00000 -0.00047 -0.00048 2.52532 R19 2.30885 -0.00210 -0.00002 -0.00033 -0.00034 2.30851 R20 2.71266 -0.00080 0.00000 -0.00049 -0.00049 2.71217 R21 2.06546 0.00054 0.00001 0.00013 0.00014 2.06560 R22 2.06017 -0.00004 0.00000 0.00002 0.00002 2.06019 R23 2.06529 -0.00012 -0.00002 0.00080 0.00079 2.06608 R24 2.91402 0.00084 0.00000 0.00172 0.00173 2.91575 R25 2.07382 -0.00043 0.00000 -0.00075 -0.00076 2.07307 R26 2.68217 -0.00045 0.00000 0.00011 0.00011 2.68228 R27 2.89622 0.00099 -0.00004 0.00374 0.00370 2.89992 R28 2.90309 0.00136 0.00006 -0.00427 -0.00420 2.89889 R29 2.07366 -0.00146 0.00004 -0.00430 -0.00426 2.06940 R30 2.69885 -0.00039 0.00002 -0.00119 -0.00118 2.69767 R31 2.63134 0.00397 0.00007 -0.00164 -0.00157 2.62977 R32 2.94268 -0.00037 0.00000 -0.00094 -0.00095 2.94173 R33 2.07918 -0.00030 0.00000 -0.00108 -0.00107 2.07811 R34 2.67353 -0.00212 -0.00005 0.00204 0.00199 2.67552 R35 2.91779 -0.00192 0.00001 -0.00405 -0.00405 2.91374 R36 2.07904 -0.00029 0.00000 -0.00097 -0.00097 2.07807 R37 2.68101 0.00027 -0.00001 0.00080 0.00080 2.68180 R38 2.07247 -0.00051 0.00000 -0.00091 -0.00091 2.07156 R39 5.07998 0.00113 -0.00051 0.05327 0.05276 5.13274 R40 2.73169 -0.00053 0.00010 -0.00658 -0.00648 2.72521 R41 1.85143 0.00063 0.00000 0.00027 0.00027 1.85170 R42 1.83394 0.00026 0.00000 0.00041 0.00041 1.83435 R43 2.52175 -0.00064 -0.00001 -0.00033 -0.00034 2.52141 R44 2.29661 0.00034 0.00001 -0.00027 -0.00027 2.29635 R45 2.73343 0.00001 0.00000 0.00028 0.00028 2.73371 R46 2.90602 -0.00164 0.00001 -0.00117 -0.00117 2.90485 R47 2.07926 -0.00034 0.00000 -0.00024 -0.00025 2.07902 R48 2.67899 0.00022 0.00001 0.00055 0.00056 2.67955 R49 2.88461 0.00050 0.00000 0.00091 0.00092 2.88553 R50 2.90808 -0.00063 -0.00003 -0.00050 -0.00052 2.90756 R51 2.06895 -0.00132 -0.00001 -0.00189 -0.00190 2.06705 R52 2.72759 -0.00042 0.00003 -0.00110 -0.00105 2.72653 R53 2.63024 -0.00037 0.00000 0.00001 0.00002 2.63025 R54 2.94387 0.00073 -0.00001 0.00118 0.00117 2.94504 R55 2.08003 -0.00024 -0.00001 -0.00049 -0.00049 2.07954 R56 2.68003 -0.00062 0.00000 -0.00032 -0.00032 2.67971 R57 2.89484 0.00463 0.00006 -0.00037 -0.00033 2.89451 R58 2.07566 -0.00034 0.00000 -0.00052 -0.00053 2.07513 R59 2.69678 0.00030 -0.00002 0.00160 0.00157 2.69835 R60 2.05936 -0.00054 0.00000 -0.00041 -0.00042 2.05895 R61 2.72076 0.00025 -0.00001 0.00080 0.00079 2.72155 R62 1.83871 0.00029 0.00000 0.00030 0.00030 1.83901 R63 1.83362 0.00056 0.00000 0.00023 0.00023 1.83386 R64 2.55045 0.00034 0.00000 0.00058 0.00058 2.55103 R65 2.28276 -0.00079 0.00000 -0.00045 -0.00046 2.28230 R66 2.73980 0.00007 0.00001 0.00023 0.00023 2.74004 R67 2.06322 -0.00006 0.00000 -0.00022 -0.00022 2.06300 R68 2.05997 0.00050 -0.00001 0.00104 0.00103 2.06100 R69 2.05967 0.00009 0.00000 0.00020 0.00020 2.05987 R70 2.88792 -0.00074 0.00002 -0.00238 -0.00237 2.88555 R71 2.07954 -0.00014 -0.00001 0.00000 -0.00001 2.07954 R72 2.69871 -0.00067 0.00002 -0.00129 -0.00128 2.69744 R73 2.89353 -0.00031 0.00002 -0.00175 -0.00173 2.89181 R74 2.91056 0.00012 0.00001 -0.00050 -0.00049 2.91007 R75 2.06951 -0.00029 -0.00001 -0.00045 -0.00045 2.06906 R76 2.67399 0.00038 0.00001 0.00037 0.00038 2.67437 R77 2.67579 -0.00041 0.00001 -0.00074 -0.00073 2.67506 R78 2.91562 -0.00011 0.00000 -0.00102 -0.00102 2.91460 R79 2.07040 -0.00028 -0.00001 0.00003 0.00002 2.07042 R80 2.66604 -0.00010 0.00000 0.00000 0.00000 2.66604 R81 2.92142 -0.00036 -0.00006 0.00003 -0.00003 2.92139 R82 2.07044 -0.00016 -0.00002 0.00043 0.00041 2.07085 R83 2.68778 0.00209 -0.00001 0.00220 0.00219 2.68997 R84 2.07418 -0.00053 -0.00001 -0.00071 -0.00072 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-0.02279 -0.02246 2.06066 D93 -2.09359 0.00029 0.00037 -0.02084 -0.02046 -2.11405 D94 2.10491 -0.00028 0.00028 -0.01824 -0.01796 2.08695 D95 -2.17925 -0.00043 0.00032 -0.02308 -0.02276 -2.20201 D96 -0.07277 0.00005 0.00036 -0.02112 -0.02076 -0.09353 D97 -2.08113 -0.00096 0.00024 -0.01496 -0.01472 -2.09584 D98 -0.08210 -0.00111 0.00028 -0.01980 -0.01952 -0.10162 D99 2.02437 -0.00064 0.00033 -0.01785 -0.01752 2.00686 D100 1.33099 0.00051 0.00014 -0.00701 -0.00686 1.32413 D101 -2.82333 0.00002 0.00010 -0.01009 -0.01001 -2.83334 D102 -0.75277 -0.00079 0.00000 -0.00436 -0.00436 -0.75712 D103 -1.17224 -0.00132 0.00006 0.00061 0.00067 -1.17157 D104 0.83315 -0.00013 -0.00009 0.01254 0.01244 0.84559 D105 2.90805 -0.00005 0.00001 0.00886 0.00887 2.91693 D106 3.10721 -0.00084 0.00001 0.00486 0.00488 3.11210 D107 -1.17058 0.00034 -0.00014 0.01679 0.01665 -1.15393 D108 0.90432 0.00042 -0.00003 0.01311 0.01308 0.91740 D109 1.05785 -0.00088 -0.00002 0.00458 0.00456 1.06242 D110 3.06325 0.00030 -0.00017 0.01651 0.01633 3.07958 D111 -1.14504 0.00038 -0.00006 0.01282 0.01276 -1.13228 D112 -1.13002 0.00002 0.00014 -0.01369 -0.01358 -1.14359 D113 2.92354 -0.00064 0.00021 -0.01595 -0.01571 2.90782 D114 0.93131 -0.00017 0.00018 -0.01344 -0.01326 0.91805 D115 2.07230 -0.00767 -0.00021 -0.05472 -0.05491 2.01739 D116 -2.21580 -0.00889 -0.00035 -0.04779 -0.04817 -2.26398 D117 -0.07377 -0.00475 -0.00023 -0.04608 -0.04631 -0.12008 D118 3.12954 0.00004 0.00005 -0.00336 -0.00330 3.12624 D119 -0.00138 0.00019 -0.00007 0.00824 0.00815 0.00677 D120 1.03324 0.00011 -0.00005 0.00444 0.00439 1.03763 D121 3.11818 0.00006 -0.00004 0.00361 0.00357 3.12175 D122 -1.07800 0.00008 -0.00004 0.00382 0.00378 -1.07421 D123 2.84707 0.00219 -0.00022 0.01804 0.01780 2.86487 D124 0.84501 -0.00050 -0.00022 0.01214 0.01192 0.85693 D125 -1.29473 -0.00095 -0.00019 0.01110 0.01091 -1.28381 D126 0.75660 0.00205 -0.00022 0.02016 0.01993 0.77653 D127 -1.24546 -0.00064 -0.00023 0.01426 0.01405 -1.23141 D128 2.89798 -0.00109 -0.00019 0.01322 0.01305 2.91103 D129 -1.41658 0.00202 -0.00029 0.01797 0.01767 -1.39891 D130 2.86454 -0.00067 -0.00030 0.01207 0.01179 2.87634 D131 0.72480 -0.00112 -0.00026 0.01103 0.01079 0.73559 D132 0.59937 0.00176 0.00021 -0.00789 -0.00771 0.59166 D133 -1.46184 0.00025 0.00023 -0.00864 -0.00841 -1.47025 D134 2.80139 -0.00146 0.00028 -0.01220 -0.01192 2.78948 D135 2.10427 -0.00052 -0.00002 0.02231 0.02228 2.12655 D136 -1.07739 -0.00025 0.00040 -0.02672 -0.02632 -1.10371 D137 -2.13220 -0.00044 -0.00006 0.02046 0.02039 -2.11181 D138 0.96932 -0.00017 0.00037 -0.02857 -0.02821 0.94111 D139 -0.05488 -0.00003 -0.00005 0.01897 0.01893 -0.03594 D140 3.04665 0.00024 0.00038 -0.03006 -0.02967 3.01698 D141 1.20768 -0.00012 0.00005 -0.00567 -0.00562 1.20207 D142 -0.88735 -0.00028 0.00005 -0.00489 -0.00484 -0.89220 D143 -3.00472 -0.00010 0.00002 -0.00311 -0.00310 -3.00782 D144 -0.89780 -0.00078 0.00001 -0.00604 -0.00602 -0.90382 D145 -2.99284 -0.00093 0.00001 -0.00526 -0.00524 -2.99808 D146 1.17298 -0.00075 -0.00002 -0.00349 -0.00350 1.16948 D147 -2.96481 0.00051 0.00000 -0.00084 -0.00083 -2.96564 D148 1.22334 0.00035 0.00000 -0.00006 -0.00006 1.22328 D149 -0.89403 0.00054 -0.00003 0.00172 0.00169 -0.89234 D150 0.45781 0.00004 -0.00007 0.00417 0.00409 0.46189 D151 -1.65999 0.00027 -0.00008 0.00511 0.00503 -1.65496 D152 2.55275 0.00057 -0.00010 0.00257 0.00248 2.55523 D153 -2.46167 -0.00009 0.00036 -0.01116 -0.01080 -2.47247 D154 -0.35463 0.00023 0.00032 -0.00926 -0.00893 -0.36356 D155 1.69789 0.00056 0.00039 -0.00846 -0.00807 1.68981 D156 0.23514 0.00103 -0.00007 0.01262 0.01254 0.24768 D157 2.27749 0.00034 -0.00004 0.01005 0.01001 2.28750 D158 -1.87736 -0.00161 -0.00013 0.01070 0.01057 -1.86679 D159 2.30081 0.00110 -0.00007 0.01109 0.01102 2.31184 D160 -1.94002 0.00041 -0.00003 0.00853 0.00849 -1.93153 D161 0.18831 -0.00153 -0.00013 0.00917 0.00904 0.19736 D162 -1.87362 0.00102 -0.00005 0.01016 0.01012 -1.86350 D163 0.16873 0.00033 -0.00001 0.00760 0.00758 0.17632 D164 2.29707 -0.00161 -0.00010 0.00824 0.00814 2.30521 D165 0.85540 -0.00050 0.00021 -0.01504 -0.01481 0.84059 D166 2.99009 0.00002 0.00021 -0.01354 -0.01334 2.97675 D167 -1.20866 -0.00013 0.00020 -0.01345 -0.01325 -1.22191 D168 -1.25905 0.00203 0.00014 -0.01557 -0.01544 -1.27449 D169 0.76102 -0.00073 0.00015 -0.01613 -0.01599 0.74502 D170 2.89381 -0.00115 0.00006 -0.01712 -0.01707 2.87674 D171 3.00306 0.00193 0.00017 -0.01613 -0.01596 2.98709 D172 -1.26007 -0.00083 0.00018 -0.01670 -0.01651 -1.27658 D173 0.87273 -0.00125 0.00008 -0.01768 -0.01759 0.85514 D174 0.92419 0.00060 0.00014 -0.01524 -0.01511 0.90908 D175 2.94425 -0.00216 0.00015 -0.01581 -0.01566 2.92859 D176 -1.20614 -0.00258 0.00006 -0.01679 -0.01674 -1.22287 D177 -1.17340 0.00049 0.00012 -0.00478 -0.00468 -1.17808 D178 2.95643 0.00040 0.00010 -0.00700 -0.00687 2.94956 D179 0.90879 -0.00100 0.00001 -0.00355 -0.00354 0.90525 D180 2.67289 0.00051 0.00030 -0.00165 -0.00133 2.67156 D181 -1.51919 0.00085 0.00032 -0.00450 -0.00420 -1.52339 D182 0.60272 0.00076 0.00019 0.00265 0.00285 0.60557 D183 2.98873 0.00115 0.00010 -0.01283 -0.01271 2.97602 D184 -0.11149 0.00086 -0.00034 0.03774 0.03736 -0.07413 D185 -1.04932 0.00060 -0.00034 0.02743 0.02709 -1.02223 D186 1.06957 0.00051 -0.00034 0.02707 0.02673 1.09630 D187 -3.12388 0.00052 -0.00033 0.02651 0.02618 -3.09769 D188 -3.09939 0.00017 -0.00011 0.00137 0.00126 -3.09813 D189 1.06872 -0.00018 0.00000 -0.00221 -0.00223 1.06649 D190 -1.03466 0.00012 0.00001 -0.00163 -0.00162 -1.03628 D191 1.09135 0.00033 -0.00010 0.00063 0.00054 1.09189 D192 -1.02372 -0.00003 0.00001 -0.00296 -0.00295 -1.02668 D193 -3.12710 0.00027 0.00002 -0.00237 -0.00234 -3.12945 D194 -1.03570 0.00000 -0.00006 -0.00224 -0.00229 -1.03799 D195 3.13241 -0.00036 0.00004 -0.00582 -0.00578 3.12663 D196 1.02903 -0.00006 0.00006 -0.00524 -0.00518 1.02386 D197 1.07086 -0.00013 -0.00003 -0.00085 -0.00089 1.06997 D198 -1.01350 -0.00002 -0.00004 0.00035 0.00031 -1.01320 D199 -3.04425 -0.00060 -0.00001 -0.00373 -0.00374 -3.04798 D200 3.01892 -0.00038 0.00049 -0.03913 -0.03864 2.98027 D201 -0.17404 -0.00038 0.00050 -0.04136 -0.04086 -0.21490 D202 -1.18592 -0.00071 0.00055 -0.04403 -0.04348 -1.22940 D203 1.90432 -0.00072 0.00057 -0.04627 -0.04570 1.85862 D204 0.86952 -0.00039 0.00051 -0.03960 -0.03908 0.83044 D205 -2.32344 -0.00039 0.00053 -0.04183 -0.04129 -2.36473 D206 2.95611 -0.00011 0.00006 -0.00473 -0.00467 2.95144 D207 0.90104 -0.00020 0.00008 -0.00673 -0.00665 0.89439 D208 -1.12665 -0.00013 0.00007 -0.00613 -0.00606 -1.13271 D209 0.91842 0.00009 0.00005 -0.00401 -0.00395 0.91447 D210 -1.13666 0.00000 0.00008 -0.00601 -0.00593 -1.14259 D211 3.11884 0.00007 0.00007 -0.00542 -0.00535 3.11349 D212 -1.22946 0.00002 0.00004 -0.00354 -0.00350 -1.23296 D213 2.99864 -0.00006 0.00006 -0.00554 -0.00548 2.99317 D214 0.97096 0.00001 0.00005 -0.00495 -0.00489 0.96606 D215 -1.01613 -0.00002 -0.00002 0.00474 0.00473 -1.01140 D216 -3.11072 0.00012 -0.00002 0.00508 0.00506 -3.10566 D217 1.06734 0.00003 0.00000 0.00350 0.00350 1.07084 D218 -2.92413 -0.00004 0.00005 -0.00199 -0.00194 -2.92607 D219 -0.83352 0.00003 0.00006 -0.00225 -0.00220 -0.83572 D220 1.20835 0.00004 0.00005 -0.00239 -0.00234 1.20601 D221 -0.88719 0.00012 -0.00006 -0.00025 -0.00031 -0.88750 D222 1.17086 0.00006 0.00000 -0.00399 -0.00399 1.16687 D223 -3.07805 0.00018 0.00004 -0.00428 -0.00424 -3.08230 D224 1.16299 0.00006 -0.00008 0.00114 0.00107 1.16406 D225 -3.06215 0.00000 -0.00002 -0.00260 -0.00262 -3.06476 D226 -1.02788 0.00012 0.00002 -0.00289 -0.00287 -1.03075 D227 -3.06232 0.00003 -0.00008 0.00146 0.00138 -3.06094 D228 -1.00427 -0.00004 -0.00002 -0.00229 -0.00230 -1.00657 D229 1.03000 0.00009 0.00002 -0.00258 -0.00255 1.02745 D230 -0.83615 -0.00006 -0.00012 0.00618 0.00605 -0.83010 D231 1.33648 -0.00002 -0.00013 0.00505 0.00492 1.34140 D232 -2.87435 0.00005 -0.00014 0.00634 0.00620 -2.86815 D233 -1.13035 0.00038 -0.00004 0.01083 0.01080 -1.11955 D234 0.94334 -0.00010 0.00005 0.00341 0.00346 0.94680 D235 3.04115 -0.00006 0.00007 0.00255 0.00262 3.04377 D236 3.07763 0.00058 -0.00010 0.01531 0.01522 3.09285 D237 -1.13186 0.00011 -0.00001 0.00790 0.00788 -1.12398 D238 0.96594 0.00015 0.00001 0.00704 0.00704 0.97298 D239 1.05564 0.00078 -0.00007 0.01434 0.01428 1.06992 D240 3.12933 0.00030 0.00001 0.00693 0.00694 3.13627 D241 -1.05605 0.00034 0.00003 0.00607 0.00610 -1.04995 D242 0.98941 -0.00009 -0.00001 0.00259 0.00258 0.99199 D243 -1.17717 -0.00001 0.00005 -0.00021 -0.00016 -1.17733 D244 3.06217 0.00002 0.00005 0.00020 0.00025 3.06242 D245 3.12659 -0.00014 0.00008 -0.00674 -0.00667 3.11992 D246 0.03645 -0.00009 0.00006 -0.00424 -0.00418 0.03226 D247 1.04728 0.00001 -0.00002 0.00110 0.00109 1.04836 D248 3.13252 0.00003 -0.00001 0.00100 0.00099 3.13351 D249 -1.06241 0.00003 -0.00001 0.00095 0.00094 -1.06147 Item Value Threshold Converged? Maximum Force 0.008889 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.505588 0.001800 NO RMS Displacement 0.091541 0.001200 NO Predicted change in Energy=-2.171248D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:22:04 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226536 -0.256898 2.517658 2 6 0 -4.022958 -0.646550 0.262705 3 6 0 -5.415909 -0.323457 0.794135 4 6 0 -5.576261 -0.998420 2.157066 5 6 0 -4.396714 -0.666118 3.040997 6 1 0 -6.160589 -0.744522 0.103411 7 1 0 -6.493984 -0.612766 2.622575 8 1 0 -4.541573 -0.731011 4.106914 9 1 0 -3.908695 -1.718575 0.098343 10 8 0 -3.006071 -0.186651 1.170219 11 8 0 -3.719908 0.115665 -0.886358 12 8 0 -5.583801 1.067894 0.977228 13 1 0 -5.321315 1.493045 0.144799 14 8 0 -5.688879 -2.397119 1.886370 15 1 0 -5.749209 -2.872146 2.729875 16 6 0 -1.972262 0.233376 3.205234 17 8 0 -1.823904 0.305650 4.531347 18 8 0 -1.033590 0.607963 2.519006 19 6 0 -2.800976 0.049415 5.550915 20 1 0 -3.051951 -1.013333 5.599660 21 1 0 -2.313257 0.343559 6.480516 22 1 0 -3.697067 0.657703 5.401392 23 6 0 -2.743181 0.563906 -2.948489 24 6 0 -1.183771 -0.888215 -1.741309 25 6 0 -1.889366 -2.119062 -2.324738 26 6 0 -3.394881 -1.799309 -2.558164 27 6 0 -3.778196 -0.338942 -2.245424 28 1 0 -2.790584 0.381289 -4.029163 29 1 0 -1.812676 -2.908502 -1.563016 30 1 0 -3.549595 -1.904550 -3.641794 31 1 0 -4.778682 -0.152816 -2.652966 32 1 0 -1.531938 -0.771199 -0.709667 33 8 0 -1.431389 0.316444 -2.466135 34 8 0 0.199162 -0.974641 -1.612412 35 8 0 -1.332123 -2.549911 -3.552913 36 1 0 -0.492264 -3.010257 -3.345853 37 8 0 -4.284066 -2.652397 -1.854194 38 1 0 -4.190037 -3.552057 -2.206357 39 6 0 -3.031713 2.046273 -2.676016 40 8 0 -4.065283 2.460266 -3.411295 41 8 0 -2.420879 2.737007 -1.884553 42 6 0 1.895224 0.326460 -2.733610 43 6 0 2.758739 -0.712126 -0.692836 44 6 0 3.092733 -1.890553 -1.624015 45 6 0 1.990743 -2.133116 -2.698975 46 6 0 1.030569 -0.943219 -2.790325 47 1 0 2.711599 0.205196 -3.461070 48 1 0 3.182502 -2.780489 -0.982976 49 1 0 2.516773 -2.212732 -3.659601 50 1 0 0.426536 -0.971275 -3.696675 51 1 0 1.909643 -0.975862 -0.055686 52 8 0 2.426998 0.483837 -1.428599 53 8 0 3.869376 -0.403020 0.087064 54 8 0 4.295370 -1.633473 -2.329998 55 1 0 4.947964 -1.333327 -1.673434 56 8 0 1.195469 -3.295062 -2.461617 57 1 0 1.755034 -4.080043 -2.573125 58 6 0 1.150446 1.583518 -3.177123 59 8 0 1.114833 2.549720 -2.235028 60 8 0 0.729936 1.710023 -4.302207 61 6 0 0.609092 3.831068 -2.687551 62 1 0 1.221565 4.199148 -3.512892 63 1 0 -0.429492 3.734606 -3.006171 64 1 0 0.692931 4.492737 -1.825379 65 6 0 4.859294 -0.394202 2.259050 66 6 0 5.829320 1.748074 1.954123 67 6 0 4.595191 2.284348 1.205281 68 6 0 3.337674 1.483036 1.599452 69 6 0 3.613174 -0.031243 1.454644 70 1 0 4.668811 -0.159715 3.317212 71 1 0 4.769100 2.141549 0.133018 72 1 0 3.103745 1.677741 2.652187 73 1 0 2.756535 -0.606009 1.828435 74 1 0 6.745144 2.179997 1.537572 75 8 0 5.990647 0.349770 1.807300 76 8 0 5.654915 2.129897 3.306031 77 1 0 6.492400 1.987504 3.775535 78 8 0 4.455236 3.673107 1.410560 79 1 0 4.554316 3.819775 2.367113 80 8 0 2.189746 1.900165 0.868330 81 1 0 2.393692 1.807550 -0.083463 82 6 0 5.186866 -1.887048 2.182511 83 8 0 6.382656 -2.140633 2.724842 84 8 0 4.433228 -2.729768 1.742494 85 6 0 6.785357 -3.525365 2.733627 86 1 0 6.835201 -3.912087 1.712979 87 1 0 7.770872 -3.535296 3.197729 88 1 0 6.077267 -4.123384 3.312538 89 6 0 -4.469842 3.839381 -3.246745 90 1 0 -3.641298 4.505057 -3.497201 91 1 0 -5.299921 3.979707 -3.937236 92 1 0 -4.786617 4.020648 -2.216926 93 19 0 -0.508485 1.615527 0.086227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0695328 0.0367078 0.0327998 Leave Link 202 at Thu Oct 23 13:22:04 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9236.0518143666 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= 93 NActive= 93 NUniq= 93 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 Oct 23 13:22:04 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= 883 RedAO= T EigKep= 9.82D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 838 839 839 839 839 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:22:07 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:22:08 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.003862 0.009556 0.002332 Rot= 0.999999 0.001631 0.000294 0.000435 Ang= 0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86145718845 Leave Link 401 at Thu Oct 23 13:22:27 2014, MaxMem= 1048576000 cpu: 155.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 730000000 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= -3496.05399809068 DIIS: error= 2.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05399809068 IErMin= 1 ErrMin= 2.25D-03 ErrMax= 2.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-02 BMatP= 1.81D-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= 0.900 Goal= None Shift= 0.000 GapD= 0.900 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.54D-04 MaxDP=1.87D-02 OVMax= 2.59D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.54D-04 CP: 1.00D+00 E= -3496.08731184276 Delta-E= -0.033313752076 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08731184276 IErMin= 2 ErrMin= 4.92D-04 ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-04 BMatP= 1.81D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: -0.490D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.487D-01 0.105D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.60D-05 MaxDP=5.08D-03 DE=-3.33D-02 OVMax= 7.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.42D-05 CP: 1.00D+00 1.06D+00 E= -3496.08713955358 Delta-E= 0.000172289181 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08731184276 IErMin= 2 ErrMin= 4.92D-04 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-04 BMatP= 4.53D-04 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.489D-01 0.655D+00 0.393D+00 Coeff-En: 0.000D+00 0.582D+00 0.418D+00 Coeff: -0.114D-01 0.600D+00 0.412D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=4.59D-03 DE= 1.72D-04 OVMax= 7.37D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 1.08D+00 3.88D-01 E= -3496.08781418595 Delta-E= -0.000674632376 Rises=F Damp=F DIIS: error= 3.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08781418595 IErMin= 4 ErrMin= 3.57D-04 ErrMax= 3.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-05 BMatP= 4.53D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: -0.194D-01 0.216D+00 0.254D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.591D-01 0.941D+00 Coeff: -0.194D-01 0.216D+00 0.253D+00 0.550D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=1.52D-03 DE=-6.75D-04 OVMax= 2.43D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.32D-06 CP: 1.00D+00 1.08D+00 4.73D-01 6.37D-01 E= -3496.08786934036 Delta-E= -0.000055154409 Rises=F Damp=F DIIS: error= 9.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08786934036 IErMin= 5 ErrMin= 9.92D-05 ErrMax= 9.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 8.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02 0.564D-01 0.114D+00 0.360D+00 0.476D+00 Coeff: -0.618D-02 0.564D-01 0.114D+00 0.360D+00 0.476D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=3.78D-04 DE=-5.52D-05 OVMax= 6.09D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 1.00D+00 1.08D+00 4.86D-01 7.23D-01 6.16D-01 E= -3496.08787695283 Delta-E= -0.000007612471 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08787695283 IErMin= 6 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-03 0.155D-03 0.235D-01 0.102D+00 0.210D+00 0.665D+00 Coeff: -0.637D-03 0.155D-03 0.235D-01 0.102D+00 0.210D+00 0.665D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=9.43D-05 DE=-7.61D-06 OVMax= 1.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.73D-07 CP: 1.00D+00 1.08D+00 4.88D-01 7.37D-01 6.49D-01 CP: 7.13D-01 E= -3496.08787716769 Delta-E= -0.000000214861 Rises=F Damp=F DIIS: error= 6.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08787716769 IErMin= 7 ErrMin= 6.00D-06 ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-08 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-03-0.704D-02 0.603D-03 0.194D-01 0.714D-01 0.395D+00 Coeff-Com: 0.520D+00 Coeff: 0.348D-03-0.704D-02 0.603D-03 0.194D-01 0.714D-01 0.395D+00 Coeff: 0.520D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=3.56D-05 DE=-2.15D-07 OVMax= 4.78D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 1.08D+00 4.89D-01 7.38D-01 6.58D-01 CP: 7.78D-01 5.85D-01 E= -3496.08787722505 Delta-E= -0.000000057355 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08787722505 IErMin= 8 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 8.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.446D-02-0.187D-02 0.237D-02 0.245D-01 0.182D+00 Coeff-Com: 0.327D+00 0.470D+00 Coeff: 0.277D-03-0.446D-02-0.187D-02 0.237D-02 0.245D-01 0.182D+00 Coeff: 0.327D+00 0.470D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.57D-05 DE=-5.74D-08 OVMax= 2.26D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.23D-08 CP: 1.00D+00 1.08D+00 4.89D-01 7.38D-01 6.60D-01 CP: 7.89D-01 6.41D-01 6.27D-01 E= -3496.08787723303 Delta-E= -0.000000007985 Rises=F Damp=F DIIS: error= 5.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08787723303 IErMin= 9 ErrMin= 5.97D-07 ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-04-0.133D-02-0.111D-02-0.181D-02 0.209D-02 0.375D-01 Coeff-Com: 0.995D-01 0.268D+00 0.597D+00 Coeff: 0.977D-04-0.133D-02-0.111D-02-0.181D-02 0.209D-02 0.375D-01 Coeff: 0.995D-01 0.268D+00 0.597D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=5.27D-06 DE=-7.99D-09 OVMax= 6.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 1.08D+00 4.89D-01 7.39D-01 6.61D-01 CP: 7.92D-01 6.53D-01 6.95D-01 7.42D-01 E= -3496.08787723377 Delta-E= -0.000000000739 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08787723377 IErMin=10 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.125D-03-0.365D-03-0.133D-02-0.213D-02-0.307D-02 Coeff-Com: 0.127D-01 0.917D-01 0.352D+00 0.550D+00 Coeff: 0.169D-04-0.125D-03-0.365D-03-0.133D-02-0.213D-02-0.307D-02 Coeff: 0.127D-01 0.917D-01 0.352D+00 0.550D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.84D-06 DE=-7.39D-10 OVMax= 3.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.08D+00 4.89D-01 7.39D-01 6.61D-01 CP: 7.92D-01 6.56D-01 7.11D-01 8.01D-01 6.56D-01 E= -3496.08787723426 Delta-E= -0.000000000486 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.08787723426 IErMin=11 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05 0.850D-04-0.818D-04-0.562D-03-0.147D-02-0.619D-02 Coeff-Com: -0.431D-02 0.215D-01 0.134D+00 0.323D+00 0.534D+00 Coeff: -0.167D-05 0.850D-04-0.818D-04-0.562D-03-0.147D-02-0.619D-02 Coeff: -0.431D-02 0.215D-01 0.134D+00 0.323D+00 0.534D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.67D-09 MaxDP=9.75D-07 DE=-4.86D-10 OVMax= 2.12D-06 SCF Done: E(RB3LYP) = -3496.08787723 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0075 KE= 3.470059727427D+03 PE=-2.664499325406D+04 EE= 1.044279383503D+04 Leave Link 502 at Thu Oct 23 13:27:54 2014, MaxMem= 1048576000 cpu: 2605.1 (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 Oct 23 13:27:55 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 13:27:55 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 Oct 23 13:29:25 2014, MaxMem= 1048576000 cpu: 716.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.79021932D+00-7.57127544D-01 1.38436262D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087513 -0.001603165 0.000909356 2 6 0.001048840 0.000683533 -0.000384628 3 6 -0.000720668 -0.000717969 0.000604181 4 6 -0.000589806 0.000370861 -0.000060025 5 6 -0.000078196 0.000823259 -0.000377554 6 1 0.000492376 -0.000453847 0.000049336 7 1 0.000262382 0.000259955 0.000040278 8 1 0.000165775 -0.000332132 0.000055309 9 1 -0.000086909 0.000083960 -0.000009576 10 8 0.000124376 -0.000066343 -0.001695479 11 8 -0.003621880 0.001224610 0.001184465 12 8 -0.000602146 -0.000238306 -0.000039969 13 1 0.000660451 0.000141763 0.000070720 14 8 0.000455445 0.000028863 0.000007117 15 1 -0.000355542 -0.000073216 0.000119693 16 6 0.000169952 0.001681990 -0.001846859 17 8 0.000179558 -0.000370095 0.000145815 18 8 -0.001014852 -0.000748139 0.001418123 19 6 0.000089011 0.000545636 -0.000241613 20 1 -0.000147597 -0.000504512 -0.000469368 21 1 0.000071121 0.000070883 -0.000136942 22 1 0.000514145 0.000043060 0.000385918 23 6 0.000126369 0.000442848 0.001043353 24 6 -0.000280817 0.001613317 0.001908880 25 6 0.000526585 0.000027257 -0.000247316 26 6 -0.000671803 -0.000604142 -0.000818817 27 6 0.002532333 -0.001312554 -0.000947244 28 1 0.000546016 0.000847118 -0.000174458 29 1 -0.000548513 0.000287037 0.000181514 30 1 0.000459037 0.000657528 -0.000210380 31 1 0.000214383 0.000026051 0.000557519 32 1 -0.000440055 -0.001812841 -0.000028100 33 8 -0.000706365 -0.000740247 -0.001469540 34 8 0.000004603 -0.000152539 -0.000496825 35 8 -0.002438977 -0.001210394 0.000115296 36 1 -0.000145599 -0.000379687 0.001023980 37 8 0.000399277 0.000544688 0.000310281 38 1 -0.000323385 -0.000057044 -0.000221560 39 6 -0.002976663 -0.001245670 -0.000409810 40 8 0.000968022 -0.000550098 0.000455201 41 8 0.000718417 0.000487877 0.000375388 42 6 -0.001463328 -0.000922037 -0.000128283 43 6 -0.001069599 -0.000326330 0.000759039 44 6 0.000152065 0.000085318 0.000233888 45 6 0.001258147 0.000829803 -0.000523637 46 6 0.000960209 0.000929099 0.000728797 47 1 -0.000222910 0.000647750 0.000170264 48 1 0.000124836 0.000010912 -0.000067679 49 1 0.000165777 -0.000709342 0.000257831 50 1 0.000889027 0.000403685 -0.000063369 51 1 0.000349166 -0.000283495 -0.000142503 52 8 0.000925397 0.000784835 0.000473619 53 8 -0.000034594 0.000119076 -0.000234170 54 8 -0.000567338 -0.000187379 -0.000053443 55 1 -0.000003200 0.000316703 0.000082538 56 8 0.000392442 0.000112220 -0.000075256 57 1 0.000112892 -0.000283601 -0.000238098 58 6 0.004916082 0.002066125 -0.002751811 59 8 -0.001748033 -0.000517255 0.001078162 60 8 -0.001610197 -0.000710510 0.000566179 61 6 0.000026027 0.000366495 -0.000713932 62 1 0.000069932 -0.000213695 -0.000064383 63 1 0.000619964 0.000227063 0.000533243 64 1 0.000141716 0.000049347 0.000001435 65 6 0.000632557 0.000167415 0.000021460 66 6 -0.000150477 0.000321994 0.000217560 67 6 -0.000144072 -0.000167308 -0.000731460 68 6 0.000643292 -0.000501273 -0.000169212 69 6 -0.000245598 0.000066984 -0.000233049 70 1 -0.000343728 -0.000196772 0.000028258 71 1 -0.000025978 0.000160285 0.000258569 72 1 -0.000071505 0.000108777 -0.000424208 73 1 0.000154495 0.000304270 -0.000228847 74 1 -0.000079354 -0.000171274 0.000002368 75 8 -0.000308052 -0.000220739 0.000946502 76 8 0.000290379 -0.000204570 -0.000281796 77 1 0.000102172 0.000074288 0.000274847 78 8 -0.000033404 0.000062023 -0.000238241 79 1 -0.000047375 0.000001512 0.000133945 80 8 -0.001399528 -0.000622314 -0.000784358 81 1 0.001260480 -0.000353724 -0.000300652 82 6 0.001139385 0.000353831 0.000441238 83 8 -0.000462164 -0.000060782 -0.001073858 84 8 -0.000564705 -0.000252086 0.000529843 85 6 0.000070860 -0.000006739 0.000101609 86 1 0.000013855 -0.000027822 0.000012645 87 1 -0.000005465 -0.000121555 -0.000001574 88 1 0.000021088 -0.000021508 -0.000021480 89 6 -0.000041347 0.000169283 0.000048237 90 1 -0.000045921 -0.000034553 -0.000098324 91 1 0.000013036 -0.000033850 0.000017430 92 1 0.000053038 -0.000097820 0.000024845 93 19 0.000298367 0.000790084 0.001023621 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916082 RMS 0.000768201 Leave Link 716 at Thu Oct 23 13:29:25 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 0.007719146 RMS 0.000894902 Search for a local minimum. Step number 20 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89490D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 18 17 19 20 DE= -1.25D-03 DEPred=-2.17D-03 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 1.2613D-01 9.3095D-01 Trust test= 5.76D-01 RLast= 3.10D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00302 0.00312 0.00320 0.00388 Eigenvalues --- 0.00452 0.00499 0.00547 0.00604 0.00699 Eigenvalues --- 0.00786 0.00816 0.00828 0.00878 0.00915 Eigenvalues --- 0.01042 0.01061 0.01249 0.01287 0.01346 Eigenvalues --- 0.01439 0.01484 0.01496 0.01499 0.01500 Eigenvalues --- 0.01510 0.01540 0.01549 0.01578 0.01596 Eigenvalues --- 0.01602 0.01633 0.01672 0.01689 0.01708 Eigenvalues --- 0.01764 0.01787 0.01999 0.02105 0.02220 Eigenvalues --- 0.02227 0.02252 0.02280 0.02430 0.02687 Eigenvalues --- 0.02761 0.02951 0.03104 0.03434 0.03492 Eigenvalues --- 0.03561 0.03737 0.04347 0.04377 0.04472 Eigenvalues --- 0.04487 0.04545 0.04582 0.04654 0.04825 Eigenvalues --- 0.04852 0.04876 0.04941 0.05064 0.05086 Eigenvalues --- 0.05174 0.05214 0.05337 0.05373 0.05465 Eigenvalues --- 0.05576 0.05703 0.05712 0.05825 0.05890 Eigenvalues --- 0.06130 0.06243 0.06414 0.06455 0.06525 Eigenvalues --- 0.06663 0.06749 0.06906 0.07015 0.07062 Eigenvalues --- 0.07086 0.07153 0.07178 0.07216 0.07382 Eigenvalues --- 0.07506 0.07624 0.08041 0.08269 0.08411 Eigenvalues --- 0.08596 0.09189 0.09665 0.09718 0.10068 Eigenvalues --- 0.10126 0.10326 0.10343 0.10364 0.10633 Eigenvalues --- 0.10783 0.10793 0.10814 0.10872 0.11138 Eigenvalues --- 0.11697 0.11833 0.12143 0.12787 0.13450 Eigenvalues --- 0.14718 0.14882 0.15120 0.15619 0.15641 Eigenvalues --- 0.15797 0.15956 0.15983 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16011 0.16021 0.16048 0.16195 Eigenvalues --- 0.16309 0.16403 0.16954 0.17325 0.17734 Eigenvalues --- 0.18278 0.18381 0.18902 0.19140 0.19218 Eigenvalues --- 0.19370 0.19579 0.19737 0.20004 0.20300 Eigenvalues --- 0.20504 0.20934 0.22015 0.23373 0.23828 Eigenvalues --- 0.23882 0.24446 0.24680 0.24787 0.24837 Eigenvalues --- 0.24935 0.24984 0.24989 0.24999 0.25006 Eigenvalues --- 0.25016 0.25085 0.25204 0.25306 0.25522 Eigenvalues --- 0.25791 0.25955 0.26125 0.26190 0.26227 Eigenvalues --- 0.26506 0.26643 0.27060 0.27156 0.27210 Eigenvalues --- 0.29060 0.29203 0.29396 0.29717 0.30500 Eigenvalues --- 0.31018 0.31127 0.31264 0.31454 0.31504 Eigenvalues --- 0.31548 0.31588 0.31617 0.31671 0.31728 Eigenvalues --- 0.31787 0.31906 0.31915 0.31943 0.31979 Eigenvalues --- 0.32093 0.32213 0.32233 0.33200 0.33306 Eigenvalues --- 0.33660 0.33969 0.34063 0.34218 0.34224 Eigenvalues --- 0.34234 0.34241 0.34244 0.34338 0.34408 Eigenvalues --- 0.34444 0.34461 0.34630 0.38008 0.39181 Eigenvalues --- 0.39350 0.39975 0.40143 0.40761 0.40900 Eigenvalues --- 0.41099 0.41274 0.42116 0.42282 0.42755 Eigenvalues --- 0.43055 0.43217 0.43276 0.43360 0.43719 Eigenvalues --- 0.44109 0.44152 0.44198 0.44397 0.44651 Eigenvalues --- 0.45218 0.45604 0.45762 0.46190 0.47151 Eigenvalues --- 0.50850 0.52390 0.53086 0.53565 0.54326 Eigenvalues --- 0.55368 0.56567 0.57251 0.57740 0.57981 Eigenvalues --- 0.58028 0.58074 0.58125 0.58178 0.66371 Eigenvalues --- 0.68587 0.73955 0.96053 0.97507 0.98689 Eigenvalues --- 0.99162 2.48056 4.49954 RFO step: Lambda=-3.26698329D-03 EMin= 2.66900741D-03 Quartic linear search produced a step of -0.03241. Iteration 1 RMS(Cart)= 0.11368265 RMS(Int)= 0.00292641 Iteration 2 RMS(Cart)= 0.00994568 RMS(Int)= 0.00011371 Iteration 3 RMS(Cart)= 0.00005469 RMS(Int)= 0.00011264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011264 ITry= 1 IFail=0 DXMaxC= 4.71D-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 2.54283 0.00009 0.00000 -0.00060 -0.00059 2.54224 R2 2.58356 0.00004 -0.00001 -0.00088 -0.00088 2.58268 R3 2.85738 -0.00023 0.00004 -0.00236 -0.00233 2.85506 R4 2.88276 0.00006 0.00001 -0.00029 -0.00027 2.88249 R5 2.06085 -0.00009 -0.00004 -0.00020 -0.00024 2.06061 R6 2.71828 -0.00163 -0.00002 -0.00468 -0.00471 2.71357 R7 2.66790 -0.00112 0.00010 -0.00610 -0.00600 2.66190 R8 2.89003 -0.00030 0.00014 -0.00443 -0.00430 2.88572 R9 2.07779 -0.00019 0.00000 -0.00119 -0.00119 2.07660 R10 2.67085 -0.00010 0.00003 -0.00140 -0.00137 2.66948 R11 2.85536 0.00032 0.00006 -0.00006 0.00001 2.85537 R12 2.07667 -0.00011 0.00000 -0.00099 -0.00098 2.07569 R13 2.70060 0.00001 -0.00001 0.00050 0.00049 2.70109 R14 2.03650 0.00005 0.00003 -0.00093 -0.00090 2.03561 R15 2.71037 -0.00014 -0.00004 0.00034 0.00030 2.71067 R16 1.83468 0.00018 -0.00002 0.00128 0.00126 1.83594 R17 1.83293 0.00016 -0.00001 0.00119 0.00118 1.83411 R18 2.52532 -0.00025 0.00002 -0.00463 -0.00462 2.52070 R19 2.30851 -0.00181 0.00001 -0.00175 -0.00174 2.30677 R20 2.71217 -0.00071 0.00002 -0.00238 -0.00237 2.70980 R21 2.06560 0.00050 0.00000 0.00265 0.00265 2.06825 R22 2.06019 -0.00007 0.00000 -0.00034 -0.00034 2.05985 R23 2.06608 -0.00045 -0.00003 -0.00098 -0.00100 2.06507 R24 2.91575 -0.00035 -0.00006 0.00107 0.00095 2.91670 R25 2.07307 0.00001 0.00002 -0.00168 -0.00166 2.07141 R26 2.68228 0.00135 0.00000 0.00250 0.00262 2.68490 R27 2.89992 -0.00095 -0.00012 0.00160 0.00148 2.90140 R28 2.89889 0.00267 0.00014 0.00601 0.00603 2.90492 R29 2.06940 0.00087 0.00014 -0.00266 -0.00252 2.06688 R30 2.69767 0.00103 0.00004 0.00243 0.00259 2.70027 R31 2.62977 0.00452 0.00005 0.00639 0.00644 2.63620 R32 2.94173 -0.00040 0.00003 -0.00349 -0.00355 2.93818 R33 2.07811 -0.00012 0.00003 -0.00198 -0.00195 2.07617 R34 2.67552 -0.00152 -0.00006 -0.00274 -0.00280 2.67272 R35 2.91374 -0.00143 0.00013 -0.01121 -0.01104 2.90270 R36 2.07807 0.00008 0.00003 -0.00115 -0.00112 2.07695 R37 2.68180 -0.00030 -0.00003 0.00020 0.00017 2.68198 R38 2.07156 -0.00040 0.00003 -0.00267 -0.00265 2.06892 R39 5.13274 0.00111 -0.00171 0.06722 0.06551 5.19825 R40 2.72521 0.00415 0.00021 0.00341 0.00362 2.72883 R41 1.85170 0.00027 -0.00001 0.00134 0.00133 1.85303 R42 1.83435 0.00010 -0.00001 0.00121 0.00119 1.83554 R43 2.52141 -0.00115 0.00001 -0.00331 -0.00330 2.51812 R44 2.29635 0.00088 0.00001 0.00059 0.00060 2.29695 R45 2.73371 0.00000 -0.00001 0.00095 0.00095 2.73466 R46 2.90485 0.00181 0.00004 0.00083 0.00092 2.90577 R47 2.07902 -0.00035 0.00001 -0.00230 -0.00229 2.07673 R48 2.67955 0.00023 -0.00002 -0.00053 -0.00054 2.67901 R49 2.88553 0.00025 -0.00003 0.00144 0.00141 2.88693 R50 2.90756 -0.00115 0.00002 -0.00451 -0.00453 2.90303 R51 2.06705 -0.00029 0.00006 -0.00488 -0.00482 2.06224 R52 2.72653 0.00017 0.00003 -0.00087 -0.00087 2.72566 R53 2.63025 -0.00090 0.00000 -0.00108 -0.00108 2.62918 R54 2.94504 -0.00073 -0.00004 0.00075 0.00070 2.94573 R55 2.07954 -0.00004 0.00002 -0.00109 -0.00108 2.07846 R56 2.67971 -0.00048 0.00001 -0.00091 -0.00090 2.67881 R57 2.89451 0.00160 0.00001 0.00708 0.00712 2.90163 R58 2.07513 -0.00010 0.00002 -0.00150 -0.00149 2.07364 R59 2.69835 -0.00020 -0.00005 0.00058 0.00053 2.69889 R60 2.05895 -0.00045 0.00001 -0.00278 -0.00277 2.05618 R61 2.72155 -0.00181 -0.00003 0.00146 0.00144 2.72299 R62 1.83901 0.00015 -0.00001 0.00137 0.00136 1.84036 R63 1.83386 0.00032 -0.00001 0.00139 0.00138 1.83524 R64 2.55103 0.00054 -0.00002 0.00070 0.00069 2.55172 R65 2.28230 -0.00004 0.00001 -0.00077 -0.00076 2.28155 R66 2.74004 0.00016 -0.00001 0.00079 0.00079 2.74083 R67 2.06300 0.00002 0.00001 -0.00025 -0.00024 2.06276 R68 2.06100 -0.00077 -0.00003 -0.00108 -0.00112 2.05988 R69 2.05987 0.00004 -0.00001 0.00017 0.00016 2.06003 R70 2.88555 0.00035 0.00008 -0.00271 -0.00264 2.88291 R71 2.07954 0.00005 0.00000 -0.00073 -0.00073 2.07881 R72 2.69744 -0.00047 0.00004 -0.00233 -0.00229 2.69514 R73 2.89181 0.00017 0.00006 -0.00144 -0.00138 2.89042 R74 2.91007 0.00067 0.00002 -0.00019 -0.00017 2.90990 R75 2.06906 -0.00014 0.00001 -0.00137 -0.00136 2.06770 R76 2.67437 0.00033 -0.00001 0.00024 0.00023 2.67460 R77 2.67506 -0.00009 0.00002 -0.00011 -0.00009 2.67496 R78 2.91460 -0.00011 0.00003 -0.00028 -0.00025 2.91436 R79 2.07042 -0.00028 0.00000 -0.00166 -0.00167 2.06876 R80 2.66604 0.00006 0.00000 0.00009 0.00009 2.66613 R81 2.92139 -0.00185 0.00000 0.00002 0.00002 2.92141 R82 2.07085 -0.00037 -0.00001 -0.00136 -0.00137 2.06948 R83 2.68997 0.00038 -0.00007 0.00509 0.00502 2.69499 R84 2.07346 -0.00036 0.00002 -0.00282 -0.00279 2.07066 R85 1.83419 0.00021 -0.00001 0.00129 0.00128 1.83548 R86 1.83831 0.00013 -0.00001 0.00125 0.00124 1.83955 R87 1.84776 0.00059 -0.00002 0.00315 0.00312 1.85088 R88 2.52711 -0.00067 0.00003 -0.00272 -0.00269 2.52442 R89 2.29254 0.00033 0.00001 -0.00006 -0.00005 2.29249 R90 2.72522 0.00019 0.00003 0.00021 0.00024 2.72546 R91 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06468 R92 2.05861 0.00000 0.00000 -0.00009 -0.00009 2.05852 R93 2.06504 -0.00001 0.00000 -0.00001 -0.00001 2.06503 R94 2.06347 -0.00003 -0.00001 0.00004 0.00003 2.06350 R95 2.05755 -0.00002 0.00000 -0.00026 -0.00026 2.05729 R96 2.06468 -0.00001 0.00000 -0.00005 -0.00005 2.06463 A1 2.14025 0.00026 0.00001 0.00061 0.00049 2.14074 A2 2.26936 0.00120 0.00018 -0.00176 -0.00153 2.26783 A3 1.87312 -0.00146 -0.00018 0.00094 0.00081 1.87393 A4 1.93518 -0.00025 0.00008 -0.00296 -0.00287 1.93231 A5 1.93693 0.00053 -0.00012 0.00725 0.00703 1.94397 A6 1.94464 0.00147 0.00015 0.00592 0.00611 1.95075 A7 1.91272 -0.00016 -0.00010 0.00197 0.00188 1.91460 A8 1.96661 -0.00023 -0.00008 0.00235 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D94 2.08695 -0.00028 0.00058 -0.05831 -0.05791 2.02904 D95 -2.20201 -0.00008 0.00074 -0.06436 -0.06380 -2.26581 D96 -0.09353 0.00034 0.00067 -0.05998 -0.05941 -0.15295 D97 -2.09584 -0.00176 0.00048 -0.07557 -0.07511 -2.17095 D98 -0.10162 -0.00155 0.00063 -0.08162 -0.08099 -0.18261 D99 2.00686 -0.00113 0.00057 -0.07724 -0.07661 1.93025 D100 1.32413 0.00027 0.00022 0.00265 0.00326 1.32738 D101 -2.83334 0.00087 0.00032 0.01988 0.01980 -2.81354 D102 -0.75712 -0.00028 0.00014 0.00420 0.00436 -0.75277 D103 -1.17157 -0.00079 -0.00002 -0.01983 -0.01998 -1.19155 D104 0.84559 -0.00047 -0.00040 0.01097 0.01022 0.85582 D105 2.91693 0.00003 -0.00029 0.01050 0.01004 2.92696 D106 3.11210 -0.00054 -0.00016 -0.01434 -0.01446 3.09764 D107 -1.15393 -0.00021 -0.00054 0.01646 0.01575 -1.13818 D108 0.91740 0.00028 -0.00042 0.01599 0.01556 0.93296 D109 1.06242 -0.00055 -0.00015 -0.01478 -0.01498 1.04744 D110 3.07958 -0.00023 -0.00053 0.01602 0.01523 3.09481 D111 -1.13228 0.00026 -0.00041 0.01555 0.01504 -1.11723 D112 -1.14359 -0.00006 0.00044 -0.01682 -0.01662 -1.16021 D113 2.90782 -0.00040 0.00051 -0.02664 -0.02585 2.88198 D114 0.91805 -0.00018 0.00043 -0.01863 -0.01824 0.89981 D115 2.01739 0.00240 0.00178 -0.00982 -0.00810 2.00929 D116 -2.26398 0.00156 0.00156 -0.00807 -0.00644 -2.27042 D117 -0.12008 0.00093 0.00150 -0.00451 -0.00301 -0.12309 D118 3.12624 0.00009 0.00011 0.00470 0.00480 3.13104 D119 0.00677 -0.00006 -0.00026 -0.00286 -0.00312 0.00366 D120 1.03763 0.00012 -0.00014 0.00802 0.00788 1.04551 D121 3.12175 0.00009 -0.00012 0.00724 0.00712 3.12887 D122 -1.07421 0.00008 -0.00012 0.00735 0.00723 -1.06699 D123 2.86487 -0.00087 -0.00058 0.00868 0.00812 2.87299 D124 0.85693 -0.00006 -0.00039 -0.00509 -0.00545 0.85147 D125 -1.28381 0.00070 -0.00035 0.00879 0.00842 -1.27540 D126 0.77653 -0.00075 -0.00065 0.02148 0.02084 0.79737 D127 -1.23141 0.00005 -0.00046 0.00771 0.00727 -1.22414 D128 2.91103 0.00081 -0.00042 0.02159 0.02114 2.93217 D129 -1.39891 -0.00134 -0.00057 0.00113 0.00054 -1.39837 D130 2.87634 -0.00053 -0.00038 -0.01263 -0.01303 2.86330 D131 0.73559 0.00023 -0.00035 0.00125 0.00084 0.73644 D132 0.59166 -0.00047 0.00025 -0.01049 -0.01025 0.58141 D133 -1.47025 0.00025 0.00027 0.00074 0.00098 -1.46927 D134 2.78948 0.00255 0.00039 0.01142 0.01181 2.80129 D135 2.12655 0.00034 -0.00072 0.00622 0.00556 2.13211 D136 -1.10371 0.00095 0.00085 0.05105 0.05195 -1.05176 D137 -2.11181 0.00041 -0.00066 -0.00137 -0.00203 -2.11384 D138 0.94111 0.00103 0.00091 0.04346 0.04436 0.98547 D139 -0.03594 -0.00056 -0.00061 -0.01357 -0.01423 -0.05017 D140 3.01698 0.00005 0.00096 0.03126 0.03217 3.04915 D141 1.20207 0.00005 0.00018 -0.00554 -0.00535 1.19672 D142 -0.89220 -0.00020 0.00016 -0.01317 -0.01301 -0.90520 D143 -3.00782 -0.00025 0.00010 -0.01000 -0.00990 -3.01772 D144 -0.90382 -0.00043 0.00020 -0.00910 -0.00888 -0.91270 D145 -2.99808 -0.00068 0.00017 -0.01674 -0.01654 -3.01462 D146 1.16948 -0.00073 0.00011 -0.01357 -0.01343 1.15605 D147 -2.96564 0.00040 0.00003 0.00311 0.00314 -2.96250 D148 1.22328 0.00016 0.00000 -0.00453 -0.00452 1.21876 D149 -0.89234 0.00010 -0.00005 -0.00136 -0.00141 -0.89376 D150 0.46189 0.00120 -0.00013 0.01584 0.01568 0.47757 D151 -1.65496 0.00031 -0.00016 0.01438 0.01423 -1.64073 D152 2.55523 0.00103 -0.00008 0.00725 0.00720 2.56243 D153 -2.47247 -0.00237 0.00035 -0.05275 -0.05240 -2.52487 D154 -0.36356 -0.00136 0.00029 -0.04708 -0.04678 -0.41033 D155 1.68981 -0.00186 0.00026 -0.04080 -0.04054 1.64927 D156 0.24768 -0.00099 -0.00041 0.00275 0.00237 0.25005 D157 2.28750 -0.00024 -0.00032 0.00328 0.00297 2.29048 D158 -1.86679 -0.00082 -0.00034 -0.00979 -0.01010 -1.87689 D159 2.31184 -0.00048 -0.00036 0.00710 0.00676 2.31860 D160 -1.93153 0.00027 -0.00028 0.00763 0.00736 -1.92416 D161 0.19736 -0.00031 -0.00029 -0.00543 -0.00571 0.19165 D162 -1.86350 -0.00037 -0.00033 0.00647 0.00616 -1.85735 D163 0.17632 0.00037 -0.00025 0.00700 0.00676 0.18308 D164 2.30521 -0.00020 -0.00026 -0.00606 -0.00631 2.29889 D165 0.84059 0.00000 0.00048 -0.02213 -0.02164 0.81895 D166 2.97675 -0.00027 0.00043 -0.02478 -0.02436 2.95239 D167 -1.22191 -0.00024 0.00043 -0.02021 -0.01977 -1.24168 D168 -1.27449 -0.00092 0.00050 -0.01391 -0.01341 -1.28790 D169 0.74502 0.00127 0.00052 -0.00223 -0.00171 0.74331 D170 2.87674 0.00006 0.00055 -0.01972 -0.01916 2.85758 D171 2.98709 -0.00121 0.00052 -0.01320 -0.01268 2.97441 D172 -1.27658 0.00098 0.00054 -0.00152 -0.00097 -1.27755 D173 0.85514 -0.00022 0.00057 -0.01901 -0.01843 0.83671 D174 0.90908 -0.00104 0.00049 -0.01092 -0.01041 0.89867 D175 2.92859 0.00114 0.00051 0.00077 0.00130 2.92989 D176 -1.22287 -0.00006 0.00054 -0.01672 -0.01616 -1.23903 D177 -1.17808 0.00018 0.00015 -0.00369 -0.00355 -1.18163 D178 2.94956 -0.00011 0.00022 -0.01207 -0.01187 2.93769 D179 0.90525 -0.00043 0.00011 -0.01466 -0.01451 0.89075 D180 2.67156 0.00038 0.00004 -0.00372 -0.00366 2.66789 D181 -1.52339 0.00096 0.00014 -0.00325 -0.00313 -1.52652 D182 0.60557 -0.00065 -0.00009 0.00274 0.00265 0.60822 D183 2.97602 -0.00086 0.00041 0.00215 0.00258 2.97861 D184 -0.07413 -0.00149 -0.00121 -0.04397 -0.04521 -0.11934 D185 -1.02223 0.00029 -0.00088 0.04427 0.04340 -0.97884 D186 1.09630 0.00045 -0.00087 0.04584 0.04498 1.14128 D187 -3.09769 0.00042 -0.00085 0.04416 0.04332 -3.05438 D188 -3.09813 -0.00144 -0.00004 0.00755 0.00749 -3.09063 D189 1.06649 0.00091 0.00007 0.00610 0.00617 1.07266 D190 -1.03628 0.00006 0.00005 0.00329 0.00335 -1.03293 D191 1.09189 -0.00129 -0.00002 0.00685 0.00683 1.09871 D192 -1.02668 0.00105 0.00010 0.00540 0.00550 -1.02118 D193 -3.12945 0.00021 0.00008 0.00259 0.00268 -3.12677 D194 -1.03799 -0.00150 0.00007 0.00218 0.00225 -1.03575 D195 3.12663 0.00084 0.00019 0.00072 0.00092 3.12755 D196 1.02386 0.00000 0.00017 -0.00208 -0.00190 1.02196 D197 1.06997 -0.00084 0.00003 -0.00507 -0.00505 1.06493 D198 -1.01320 -0.00061 -0.00001 -0.00494 -0.00495 -1.01815 D199 -3.04798 -0.00073 0.00012 -0.00913 -0.00901 -3.05699 D200 2.98027 -0.00055 0.00125 -0.08819 -0.08695 2.89332 D201 -0.21490 -0.00055 0.00132 -0.08848 -0.08717 -0.30207 D202 -1.22940 -0.00057 0.00141 -0.09434 -0.09294 -1.32233 D203 1.85862 -0.00058 0.00148 -0.09464 -0.09315 1.76546 D204 0.83044 -0.00032 0.00127 -0.09049 -0.08921 0.74123 D205 -2.36473 -0.00032 0.00134 -0.09078 -0.08943 -2.45416 D206 2.95144 -0.00009 0.00015 0.00184 0.00199 2.95343 D207 0.89439 -0.00011 0.00022 0.00043 0.00065 0.89504 D208 -1.13271 -0.00013 0.00020 0.00089 0.00108 -1.13163 D209 0.91447 0.00026 0.00013 0.00294 0.00307 0.91754 D210 -1.14259 0.00024 0.00019 0.00154 0.00173 -1.14086 D211 3.11349 0.00022 0.00017 0.00199 0.00216 3.11566 D212 -1.23296 0.00005 0.00011 0.00197 0.00209 -1.23088 D213 2.99317 0.00002 0.00018 0.00057 0.00075 2.99391 D214 0.96606 0.00000 0.00016 0.00102 0.00118 0.96724 D215 -1.01140 -0.00034 -0.00015 0.00040 0.00025 -1.01114 D216 -3.10566 0.00000 -0.00016 0.00132 0.00116 -3.10450 D217 1.07084 0.00010 -0.00011 0.00119 0.00108 1.07192 D218 -2.92607 -0.00012 0.00006 -0.00298 -0.00292 -2.92899 D219 -0.83572 0.00009 0.00007 -0.00322 -0.00315 -0.83887 D220 1.20601 0.00009 0.00008 -0.00355 -0.00348 1.20253 D221 -0.88750 -0.00038 0.00001 0.00067 0.00068 -0.88681 D222 1.16687 0.00011 0.00013 0.00152 0.00165 1.16852 D223 -3.08230 0.00092 0.00014 0.00223 0.00237 -3.07993 D224 1.16406 -0.00054 -0.00003 0.00139 0.00136 1.16541 D225 -3.06476 -0.00004 0.00008 0.00223 0.00232 -3.06245 D226 -1.03075 0.00076 0.00009 0.00295 0.00304 -1.02771 D227 -3.06094 -0.00058 -0.00004 0.00156 0.00152 -3.05942 D228 -1.00657 -0.00008 0.00007 0.00240 0.00248 -1.00409 D229 1.02745 0.00073 0.00008 0.00312 0.00320 1.03064 D230 -0.83010 0.00007 -0.00020 0.00872 0.00852 -0.82158 D231 1.34140 -0.00018 -0.00016 0.00844 0.00828 1.34968 D232 -2.86815 0.00000 -0.00020 0.00922 0.00902 -2.85914 D233 -1.11955 -0.00153 -0.00035 0.00423 0.00388 -1.11567 D234 0.94680 -0.00004 -0.00011 -0.00431 -0.00443 0.94237 D235 3.04377 0.00025 -0.00008 -0.00270 -0.00278 3.04098 D236 3.09285 -0.00147 -0.00049 0.00506 0.00457 3.09742 D237 -1.12398 0.00002 -0.00026 -0.00349 -0.00374 -1.12773 D238 0.97298 0.00031 -0.00023 -0.00187 -0.00210 0.97088 D239 1.06992 -0.00171 -0.00046 0.00382 0.00336 1.07328 D240 3.13627 -0.00022 -0.00022 -0.00473 -0.00495 3.13132 D241 -1.04995 0.00007 -0.00020 -0.00311 -0.00331 -1.05325 D242 0.99199 -0.00024 -0.00008 0.00335 0.00326 0.99525 D243 -1.17733 0.00011 0.00001 0.00537 0.00538 -1.17195 D244 3.06242 -0.00007 -0.00001 0.00325 0.00324 3.06566 D245 3.11992 -0.00008 0.00022 -0.00711 -0.00689 3.11303 D246 0.03226 -0.00007 0.00014 -0.00648 -0.00634 0.02592 D247 1.04836 -0.00001 -0.00004 0.00165 0.00161 1.04998 D248 3.13351 0.00003 -0.00003 0.00196 0.00193 3.13544 D249 -1.06147 0.00004 -0.00003 0.00221 0.00218 -1.05929 Item Value Threshold Converged? Maximum Force 0.007719 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.471028 0.001800 NO RMS Displacement 0.111441 0.001200 NO Predicted change in Energy=-2.146278D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:29:25 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.312275 -0.212121 2.483646 2 6 0 -4.079413 -0.636623 0.231602 3 6 0 -5.498931 -0.458959 0.760840 4 6 0 -5.597695 -1.141281 2.123406 5 6 0 -4.444010 -0.720501 3.003782 6 1 0 -6.189772 -0.957877 0.067031 7 1 0 -6.540987 -0.828358 2.591141 8 1 0 -4.573882 -0.820413 4.068443 9 1 0 -3.862379 -1.690708 0.055999 10 8 0 -3.110297 -0.087325 1.137732 11 8 0 -3.839735 0.166211 -0.900748 12 8 0 -5.811484 0.907111 0.938841 13 1 0 -5.546520 1.359864 0.121106 14 8 0 -5.597647 -2.545200 1.854958 15 1 0 -5.628937 -3.022624 2.699406 16 6 0 -2.096402 0.356875 3.176835 17 8 0 -1.892194 0.306993 4.494064 18 8 0 -1.211014 0.854854 2.499939 19 6 0 -2.801578 -0.121619 5.516590 20 1 0 -2.987885 -1.197838 5.446529 21 1 0 -2.285228 0.094302 6.451959 22 1 0 -3.735127 0.445044 5.476975 23 6 0 -2.746319 0.625947 -2.917506 24 6 0 -1.200080 -0.859202 -1.710101 25 6 0 -1.941300 -2.088747 -2.259511 26 6 0 -3.426069 -1.739701 -2.561328 27 6 0 -3.808740 -0.282333 -2.262886 28 1 0 -2.780892 0.479517 -4.003275 29 1 0 -1.916778 -2.840255 -1.458457 30 1 0 -3.523907 -1.831223 -3.652205 31 1 0 -4.789550 -0.097126 -2.712718 32 1 0 -1.523989 -0.729686 -0.673477 33 8 0 -1.437657 0.345737 -2.440503 34 8 0 0.185604 -0.966344 -1.589770 35 8 0 -1.380641 -2.614111 -3.446954 36 1 0 -0.572840 -3.102262 -3.181055 37 8 0 -4.365524 -2.579654 -1.908528 38 1 0 -4.283003 -3.475965 -2.273616 39 6 0 -3.032884 2.104019 -2.616672 40 8 0 -4.080138 2.525367 -3.324740 41 8 0 -2.405062 2.788841 -1.832912 42 6 0 1.922603 0.297287 -2.711268 43 6 0 2.773776 -0.723890 -0.655028 44 6 0 3.097882 -1.913299 -1.571669 45 6 0 1.993411 -2.159241 -2.643844 46 6 0 1.039706 -0.960919 -2.754123 47 1 0 2.738579 0.145827 -3.431648 48 1 0 3.188874 -2.795002 -0.920485 49 1 0 2.520363 -2.256302 -3.601457 50 1 0 0.452757 -0.990837 -3.669829 51 1 0 1.921502 -0.969763 -0.019350 52 8 0 2.463959 0.464313 -1.411720 53 8 0 3.888398 -0.413062 0.117449 54 8 0 4.298896 -1.668915 -2.283939 55 1 0 4.949769 -1.344599 -1.636155 56 8 0 1.201304 -3.321158 -2.394369 57 1 0 1.763157 -4.105308 -2.506579 58 6 0 1.215483 1.564866 -3.187809 59 8 0 1.194553 2.551646 -2.266306 60 8 0 0.768634 1.661624 -4.305236 61 6 0 0.723453 3.834327 -2.752518 62 1 0 1.324419 4.148647 -3.607831 63 1 0 -0.326770 3.764647 -3.036010 64 1 0 0.857302 4.522681 -1.917881 65 6 0 4.871362 -0.334594 2.279815 66 6 0 5.922664 1.751979 1.879407 67 6 0 4.711321 2.299593 1.102287 68 6 0 3.422302 1.569935 1.531764 69 6 0 3.639368 0.040890 1.462156 70 1 0 4.691056 -0.047942 3.326452 71 1 0 4.880468 2.098794 0.039497 72 1 0 3.195512 1.826925 2.571869 73 1 0 2.763530 -0.481538 1.862954 74 1 0 6.854273 2.127631 1.445562 75 8 0 6.030292 0.343064 1.798434 76 8 0 5.762024 2.203835 3.211228 77 1 0 6.592003 2.049362 3.691523 78 8 0 4.626844 3.701138 1.240275 79 1 0 4.739189 3.888560 2.188879 80 8 0 2.290220 1.994146 0.775273 81 1 0 2.475099 1.848266 -0.175439 82 6 0 5.127402 -1.842490 2.265494 83 8 0 6.352871 -2.128310 2.713908 84 8 0 4.296416 -2.665677 1.943746 85 6 0 6.682761 -3.530970 2.775622 86 1 0 6.619417 -3.979366 1.781306 87 1 0 7.704442 -3.570925 3.151382 88 1 0 6.000117 -4.052600 3.450932 89 6 0 -4.481815 3.902849 -3.136725 90 1 0 -3.661427 4.571866 -3.404585 91 1 0 -5.330622 4.048594 -3.802675 92 1 0 -4.770257 4.074134 -2.096949 93 19 0 -0.443749 1.686780 0.075290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0696492 0.0361698 0.0325604 Leave Link 202 at Thu Oct 23 13:29:25 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9208.3434203623 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= 93 NActive= 93 NUniq= 93 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 Oct 23 13:29:25 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= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 837 837 838 838 838 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:29:28 2014, MaxMem= 1048576000 cpu: 23.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:29:28 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.008792 0.023573 0.001737 Rot= 0.999997 0.002191 0.000486 0.000700 Ang= 0.27 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86424598270 Leave Link 401 at Thu Oct 23 13:29:48 2014, MaxMem= 1048576000 cpu: 157.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 730000000 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= -3496.00826940613 DIIS: error= 3.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.00826940613 IErMin= 1 ErrMin= 3.86D-03 ErrMax= 3.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-02 BMatP= 4.23D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.897 Goal= None Shift= 0.000 GapD= 0.897 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.96D-04 MaxDP=2.43D-02 OVMax= 4.72D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.96D-04 CP: 9.99D-01 E= -3496.08753433405 Delta-E= -0.079264927923 Rises=F Damp=F DIIS: error= 6.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08753433405 IErMin= 2 ErrMin= 6.06D-04 ErrMax= 6.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 4.23D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.06D-03 Coeff-Com: -0.427D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.424D-01 0.104D+01 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=9.35D-05 MaxDP=9.21D-03 DE=-7.93D-02 OVMax= 6.36D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.14D-05 CP: 9.99D-01 1.05D+00 E= -3496.08740876044 Delta-E= 0.000125573608 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08753433405 IErMin= 2 ErrMin= 6.06D-04 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.483D-01 0.622D+00 0.426D+00 Coeff-En: 0.000D+00 0.527D+00 0.473D+00 Coeff: -0.113D-01 0.549D+00 0.462D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=7.43D-03 DE= 1.26D-04 OVMax= 6.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 9.99D-01 1.07D+00 4.07D-01 E= -3496.08887165676 Delta-E= -0.001462896318 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08887165676 IErMin= 4 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: -0.139D-01 0.138D+00 0.241D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.979D-02 0.990D+00 Coeff: -0.139D-01 0.137D+00 0.240D+00 0.636D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.17D-03 DE=-1.46D-03 OVMax= 1.44D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.10D-06 CP: 9.99D-01 1.08D+00 5.01D-01 7.34D-01 E= -3496.08896943597 Delta-E= -0.000097779204 Rises=F Damp=F DIIS: error= 6.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08896943597 IErMin= 5 ErrMin= 6.50D-05 ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.42D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.408D-01 0.118D+00 0.388D+00 0.459D+00 Coeff: -0.509D-02 0.408D-01 0.118D+00 0.388D+00 0.459D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=6.44D-04 DE=-9.78D-05 OVMax= 7.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 9.99D-01 1.08D+00 5.06D-01 7.86D-01 6.18D-01 E= -3496.08897696100 Delta-E= -0.000007525030 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08897696100 IErMin= 6 ErrMin= 2.76D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-03-0.859D-03 0.295D-01 0.128D+00 0.294D+00 0.549D+00 Coeff: -0.638D-03-0.859D-03 0.295D-01 0.128D+00 0.294D+00 0.549D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.97D-04 DE=-7.53D-06 OVMax= 2.95D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.42D-07 CP: 9.99D-01 1.08D+00 5.10D-01 7.99D-01 6.66D-01 CP: 5.80D-01 E= -3496.08897808276 Delta-E= -0.000001121760 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08897808276 IErMin= 7 ErrMin= 6.45D-06 ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.685D-02 0.150D-02 0.251D-01 0.113D+00 0.319D+00 Coeff-Com: 0.549D+00 Coeff: 0.340D-03-0.685D-02 0.150D-02 0.251D-01 0.113D+00 0.319D+00 Coeff: 0.549D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=4.77D-05 DE=-1.12D-06 OVMax= 5.52D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 9.99D-01 1.08D+00 5.10D-01 8.01D-01 6.79D-01 CP: 6.54D-01 6.26D-01 E= -3496.08897820529 Delta-E= -0.000000122531 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08897820529 IErMin= 8 ErrMin= 2.93D-06 ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.374D-02-0.190D-02 0.205D-02 0.345D-01 0.124D+00 Coeff-Com: 0.304D+00 0.540D+00 Coeff: 0.241D-03-0.374D-02-0.190D-02 0.205D-02 0.345D-01 0.124D+00 Coeff: 0.304D+00 0.540D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.72D-05 DE=-1.23D-07 OVMax= 2.19D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 9.99D-01 1.08D+00 5.10D-01 8.01D-01 6.83D-01 CP: 6.60D-01 6.76D-01 6.87D-01 E= -3496.08897821465 Delta-E= -0.000000009366 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08897821465 IErMin= 9 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.963D-04-0.128D-02-0.126D-02-0.195D-02 0.563D-02 0.317D-01 Coeff-Com: 0.108D+00 0.321D+00 0.538D+00 Coeff: 0.963D-04-0.128D-02-0.126D-02-0.195D-02 0.563D-02 0.317D-01 Coeff: 0.108D+00 0.321D+00 0.538D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=7.76D-06 DE=-9.37D-09 OVMax= 1.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 9.99D-01 1.08D+00 5.10D-01 8.01D-01 6.83D-01 CP: 6.62D-01 6.86D-01 7.38D-01 6.94D-01 E= -3496.08897821694 Delta-E= -0.000000002285 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08897821694 IErMin=10 ErrMin= 7.10D-07 ErrMax= 7.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04-0.144D-03-0.432D-03-0.146D-02-0.215D-02-0.710D-03 Coeff-Com: 0.165D-01 0.111D+00 0.341D+00 0.537D+00 Coeff: 0.181D-04-0.144D-03-0.432D-03-0.146D-02-0.215D-02-0.710D-03 Coeff: 0.165D-01 0.111D+00 0.341D+00 0.537D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=3.10D-06 DE=-2.28D-09 OVMax= 4.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 9.99D-01 1.08D+00 5.10D-01 8.01D-01 6.83D-01 CP: 6.62D-01 6.90D-01 7.54D-01 7.55D-01 6.65D-01 E= -3496.08897821667 Delta-E= 0.000000000264 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.08897821694 IErMin=11 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 4.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-05 0.731D-04-0.996D-04-0.620D-03-0.195D-02-0.420D-02 Coeff-Com: -0.376D-02 0.252D-01 0.132D+00 0.315D+00 0.538D+00 Coeff: -0.102D-05 0.731D-04-0.996D-04-0.620D-03-0.195D-02-0.420D-02 Coeff: -0.376D-02 0.252D-01 0.132D+00 0.315D+00 0.538D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=7.41D-07 DE= 2.64D-10 OVMax= 9.83D-07 SCF Done: E(RB3LYP) = -3496.08897822 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0075 KE= 3.470067106301D+03 PE=-2.658948127969D+04 EE= 1.041498177481D+04 Leave Link 502 at Thu Oct 23 13:35:16 2014, MaxMem= 1048576000 cpu: 2615.8 (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 Oct 23 13:35:17 2014, MaxMem= 1048576000 cpu: 5.5 (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 Oct 23 13:35:17 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 Oct 23 13:36:45 2014, MaxMem= 1048576000 cpu: 698.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.49556537D+00-8.14297283D-01 1.29668644D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522415 0.000382554 0.000355303 2 6 0.003641198 0.002303539 -0.000410008 3 6 -0.000609165 0.000105731 -0.000535404 4 6 0.000301953 -0.000256254 0.000178318 5 6 -0.000570105 0.000119810 0.000009740 6 1 0.000099623 -0.000334774 -0.000179925 7 1 -0.000044181 0.000171096 0.000234439 8 1 -0.000088817 0.000150828 0.000508881 9 1 -0.000398986 -0.000221494 0.000296257 10 8 0.000844731 -0.001755643 0.002393178 11 8 -0.004025012 0.000040404 -0.002164755 12 8 0.000016350 0.000110078 -0.000563997 13 1 0.000220420 0.000287098 0.000441338 14 8 0.000349013 -0.000614896 0.000748049 15 1 -0.000352513 0.000226968 -0.000376271 16 6 0.002438760 -0.004037701 -0.002701459 17 8 -0.000604023 0.001954550 0.002140215 18 8 -0.000006529 0.001665588 -0.000700436 19 6 0.000415107 -0.000918242 -0.000336266 20 1 -0.000486157 0.000569949 0.000115345 21 1 -0.000105059 -0.000075877 0.000107117 22 1 0.000083196 0.000022766 0.000417885 23 6 -0.000851707 -0.000981320 0.000386683 24 6 -0.000091134 0.003305818 -0.000173968 25 6 -0.000931509 -0.000776210 -0.001028460 26 6 -0.000669772 0.000371153 0.000554466 27 6 0.002180289 0.000649894 0.000333745 28 1 0.000296475 0.000306583 -0.000856860 29 1 -0.000491109 -0.000054419 0.000999325 30 1 0.000169151 -0.000101726 -0.000418804 31 1 0.000133994 0.000728830 -0.000809356 32 1 -0.002506264 -0.000452309 0.001343488 33 8 -0.000223802 -0.000067631 -0.000699010 34 8 0.001810293 -0.001072946 0.000073938 35 8 0.001783349 -0.001809862 0.002208626 36 1 0.001344773 0.001430798 -0.002167772 37 8 0.000798891 -0.000818357 -0.000997714 38 1 -0.000273941 0.000422285 0.000045834 39 6 -0.000488985 -0.001003388 0.001189013 40 8 -0.000142453 -0.000269651 -0.000456860 41 8 0.001618427 -0.000178998 0.000286654 42 6 0.000730558 -0.000568636 -0.001142576 43 6 0.001030566 0.001491999 -0.000951536 44 6 0.000631376 0.000352420 -0.000127470 45 6 -0.000410615 -0.000956693 0.000803080 46 6 -0.001444854 0.000446984 0.000329065 47 1 0.000316780 0.000056606 -0.000835145 48 1 -0.000508922 -0.000637137 -0.000167955 49 1 0.000234184 0.000245101 -0.000186835 50 1 -0.000495989 -0.000557189 -0.001004340 51 1 -0.001176609 -0.000245077 0.001301487 52 8 -0.001643025 0.001663184 -0.000505875 53 8 -0.001001051 -0.000674189 -0.000061309 54 8 0.000601775 0.000349386 0.000217097 55 1 -0.000239946 -0.000029071 -0.000414947 56 8 -0.000633145 0.000465481 0.000646952 57 1 -0.000402917 0.000469221 -0.000066861 58 6 -0.001480550 -0.001342469 0.000634085 59 8 0.000604850 -0.000393512 -0.000101146 60 8 0.000742945 0.000323753 -0.000382006 61 6 0.000237700 0.000516420 0.000338772 62 1 -0.000212616 -0.000186106 -0.000119249 63 1 -0.000212684 0.000096350 0.000079314 64 1 0.000078998 -0.000010285 -0.000074545 65 6 0.000914869 0.000341988 0.001106283 66 6 -0.000139295 -0.000054734 0.000210885 67 6 -0.000457239 0.000311757 -0.000294256 68 6 -0.000080367 -0.000733860 -0.003859082 69 6 0.000557393 0.000530065 -0.000591676 70 1 -0.000313181 -0.000249542 0.000610001 71 1 -0.000028350 0.000041518 -0.000256846 72 1 -0.000290591 0.000038642 -0.000064771 73 1 -0.000603047 -0.000352630 -0.000353469 74 1 0.000305956 0.000051321 -0.000137677 75 8 -0.000516163 0.000180292 0.000776370 76 8 0.000572093 -0.000386620 0.000151889 77 1 -0.000365833 0.000216677 -0.000188905 78 8 0.000214073 0.000038027 0.000458466 79 1 -0.000208289 0.000152154 -0.000441195 80 8 -0.001809903 -0.000160321 0.001555046 81 1 0.002379345 -0.000814604 0.002094649 82 6 0.001309075 0.000913940 0.000316329 83 8 -0.000145405 -0.000714412 -0.000710617 84 8 -0.000880092 -0.000522055 0.000323199 85 6 0.000145828 -0.000165328 0.000189440 86 1 -0.000002995 -0.000002726 -0.000006663 87 1 0.000013899 0.000013907 0.000011343 88 1 0.000020509 -0.000007440 -0.000034015 89 6 0.000037153 0.000087886 0.000235690 90 1 0.000024213 -0.000080854 -0.000018548 91 1 -0.000061374 -0.000160930 -0.000088564 92 1 0.000159253 -0.000156333 -0.000020246 93 19 -0.000160702 0.001243053 0.001028373 ------------------------------------------------------------------- Cartesian Forces: Max 0.004037701 RMS 0.000934267 Leave Link 716 at Thu Oct 23 13:36:45 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 0.005417842 RMS 0.000941581 Search for a local minimum. Step number 21 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94158D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 DE= -1.10D-03 DEPred=-2.15D-03 R= 5.13D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 2.1213D-01 1.6516D+00 Trust test= 5.13D-01 RLast= 5.51D-01 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00225 0.00302 0.00313 0.00320 0.00399 Eigenvalues --- 0.00464 0.00500 0.00529 0.00601 0.00687 Eigenvalues --- 0.00769 0.00814 0.00822 0.00869 0.00904 Eigenvalues --- 0.01042 0.01080 0.01225 0.01268 0.01339 Eigenvalues --- 0.01453 0.01486 0.01496 0.01498 0.01500 Eigenvalues --- 0.01510 0.01540 0.01546 0.01571 0.01594 Eigenvalues --- 0.01600 0.01638 0.01682 0.01689 0.01708 Eigenvalues --- 0.01772 0.01896 0.02079 0.02104 0.02221 Eigenvalues --- 0.02236 0.02261 0.02430 0.02613 0.02721 Eigenvalues --- 0.02779 0.02942 0.03063 0.03353 0.03492 Eigenvalues --- 0.03584 0.03764 0.04339 0.04350 0.04470 Eigenvalues --- 0.04487 0.04527 0.04590 0.04715 0.04774 Eigenvalues --- 0.04854 0.04857 0.04919 0.05059 0.05098 Eigenvalues --- 0.05183 0.05275 0.05347 0.05442 0.05499 Eigenvalues --- 0.05584 0.05691 0.05790 0.05814 0.06081 Eigenvalues --- 0.06122 0.06227 0.06427 0.06523 0.06623 Eigenvalues --- 0.06717 0.06761 0.06924 0.07037 0.07080 Eigenvalues --- 0.07107 0.07154 0.07188 0.07265 0.07509 Eigenvalues --- 0.07530 0.07622 0.08090 0.08214 0.08512 Eigenvalues --- 0.08645 0.09188 0.09715 0.09749 0.10126 Eigenvalues --- 0.10174 0.10326 0.10344 0.10374 0.10600 Eigenvalues --- 0.10777 0.10792 0.10824 0.10890 0.11215 Eigenvalues --- 0.11734 0.11883 0.12250 0.13117 0.13601 Eigenvalues --- 0.14820 0.14971 0.15221 0.15648 0.15709 Eigenvalues --- 0.15789 0.15950 0.15994 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16018 0.16043 0.16055 0.16232 Eigenvalues --- 0.16368 0.17001 0.17200 0.17390 0.17795 Eigenvalues --- 0.18316 0.18477 0.19007 0.19178 0.19315 Eigenvalues --- 0.19416 0.19618 0.19764 0.20184 0.20356 Eigenvalues --- 0.20861 0.21862 0.22080 0.23466 0.23837 Eigenvalues --- 0.23888 0.24591 0.24746 0.24760 0.24846 Eigenvalues --- 0.24941 0.24987 0.24992 0.25002 0.25005 Eigenvalues --- 0.25045 0.25111 0.25164 0.25261 0.25509 Eigenvalues --- 0.25808 0.26012 0.26152 0.26208 0.26270 Eigenvalues --- 0.26535 0.26626 0.27083 0.27183 0.27394 Eigenvalues --- 0.29082 0.29201 0.29433 0.29795 0.30679 Eigenvalues --- 0.30978 0.31140 0.31250 0.31459 0.31500 Eigenvalues --- 0.31541 0.31590 0.31614 0.31670 0.31725 Eigenvalues --- 0.31778 0.31853 0.31915 0.31943 0.31971 Eigenvalues --- 0.32093 0.32207 0.32224 0.33207 0.33332 Eigenvalues --- 0.33691 0.33978 0.34142 0.34215 0.34225 Eigenvalues --- 0.34236 0.34242 0.34247 0.34338 0.34413 Eigenvalues --- 0.34449 0.34462 0.34830 0.38487 0.39187 Eigenvalues --- 0.39371 0.40040 0.40690 0.40834 0.40948 Eigenvalues --- 0.41166 0.41555 0.42110 0.42608 0.42994 Eigenvalues --- 0.43120 0.43239 0.43359 0.43447 0.43718 Eigenvalues --- 0.44117 0.44186 0.44300 0.44395 0.44843 Eigenvalues --- 0.45220 0.45604 0.45760 0.46180 0.47213 Eigenvalues --- 0.50858 0.52377 0.53143 0.53899 0.54616 Eigenvalues --- 0.55420 0.56571 0.57253 0.57739 0.57977 Eigenvalues --- 0.58029 0.58076 0.58126 0.58179 0.61064 Eigenvalues --- 0.73099 0.84480 0.96343 0.97511 0.98701 Eigenvalues --- 0.99088 2.49561 4.49630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-9.08671880D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.10D-03 SmlDif= 1.00D-05 RMS Error= 0.2797544076D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.75097 0.24903 Iteration 1 RMS(Cart)= 0.22932385 RMS(Int)= 0.00547440 Iteration 2 RMS(Cart)= 0.01551277 RMS(Int)= 0.00025312 Iteration 3 RMS(Cart)= 0.00006233 RMS(Int)= 0.00025164 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025164 ITry= 1 IFail=0 DXMaxC= 1.37D+00 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 2.54224 0.00077 0.00015 -0.00034 -0.00015 2.54209 R2 2.58268 -0.00092 0.00022 -0.00034 -0.00008 2.58260 R3 2.85506 0.00064 0.00058 -0.00164 -0.00107 2.85399 R4 2.88249 -0.00005 0.00007 0.00142 0.00147 2.88396 R5 2.06061 0.00009 0.00006 0.00004 0.00010 2.06071 R6 2.71357 0.00072 0.00117 -0.00100 0.00018 2.71375 R7 2.66190 0.00101 0.00149 -0.00186 -0.00037 2.66153 R8 2.88572 0.00148 0.00107 0.00004 0.00106 2.88678 R9 2.07660 0.00020 0.00030 -0.00052 -0.00022 2.07638 R10 2.66948 0.00031 0.00034 -0.00131 -0.00097 2.66851 R11 2.85537 0.00089 0.00000 0.00019 0.00019 2.85555 R12 2.07569 0.00019 0.00025 -0.00029 -0.00005 2.07564 R13 2.70109 0.00031 -0.00012 0.00105 0.00093 2.70202 R14 2.03561 0.00050 0.00022 0.00072 0.00094 2.03655 R15 2.71067 -0.00008 -0.00007 0.00265 0.00257 2.71324 R16 1.83594 -0.00018 -0.00031 0.00095 0.00064 1.83658 R17 1.83411 -0.00043 -0.00029 0.00038 0.00008 1.83419 R18 2.52070 0.00224 0.00115 -0.00065 0.00050 2.52120 R19 2.30677 0.00106 0.00043 -0.00102 -0.00058 2.30618 R20 2.70980 0.00040 0.00059 -0.00164 -0.00105 2.70875 R21 2.06825 -0.00049 -0.00066 0.00097 0.00031 2.06856 R22 2.05985 0.00003 0.00008 -0.00028 -0.00019 2.05965 R23 2.06507 -0.00007 0.00025 -0.00096 -0.00071 2.06436 R24 2.91670 -0.00207 -0.00024 -0.00447 -0.00449 2.91221 R25 2.07141 0.00080 0.00041 0.00080 0.00121 2.07262 R26 2.68490 -0.00290 -0.00065 -0.00014 -0.00034 2.68456 R27 2.90140 -0.00170 -0.00037 -0.00315 -0.00351 2.89789 R28 2.90492 -0.00063 -0.00150 0.01355 0.01205 2.91697 R29 2.06688 0.00313 0.00063 0.00128 0.00191 2.06879 R30 2.70027 -0.00178 -0.00065 0.00015 -0.00028 2.69999 R31 2.63620 -0.00219 -0.00160 0.00837 0.00677 2.64297 R32 2.93818 -0.00045 0.00088 -0.00477 -0.00435 2.93383 R33 2.07617 0.00076 0.00048 0.00014 0.00063 2.07680 R34 2.67272 0.00135 0.00070 -0.00175 -0.00105 2.67167 R35 2.90270 0.00072 0.00275 -0.01170 -0.00933 2.89337 R36 2.07695 0.00041 0.00028 0.00001 0.00029 2.07724 R37 2.68198 -0.00055 -0.00004 -0.00035 -0.00039 2.68158 R38 2.06892 0.00034 0.00066 -0.00173 -0.00107 2.06785 R39 5.19825 0.00131 -0.01631 0.13108 0.11477 5.31302 R40 2.72883 -0.00169 -0.00090 0.00252 0.00162 2.73045 R41 1.85303 -0.00019 -0.00033 0.00130 0.00097 1.85399 R42 1.83554 -0.00043 -0.00030 0.00036 0.00006 1.83560 R43 2.51812 -0.00001 0.00082 -0.00248 -0.00166 2.51646 R44 2.29695 0.00092 -0.00015 0.00068 0.00053 2.29748 R45 2.73466 -0.00033 -0.00024 -0.00035 -0.00059 2.73407 R46 2.90577 -0.00114 -0.00023 0.00006 -0.00013 2.90564 R47 2.07673 0.00078 0.00057 -0.00020 0.00037 2.07709 R48 2.67901 0.00019 0.00013 0.00224 0.00241 2.68142 R49 2.88693 -0.00083 -0.00035 -0.00140 -0.00175 2.88518 R50 2.90303 0.00042 0.00113 -0.00644 -0.00535 2.89768 R51 2.06224 0.00173 0.00120 -0.00024 0.00096 2.06319 R52 2.72566 0.00159 0.00022 0.00171 0.00192 2.72758 R53 2.62918 -0.00032 0.00027 -0.00007 0.00020 2.62938 R54 2.94573 -0.00052 -0.00017 -0.00315 -0.00336 2.94238 R55 2.07846 0.00037 0.00027 0.00045 0.00072 2.07918 R56 2.67881 0.00046 0.00022 -0.00052 -0.00029 2.67852 R57 2.90163 -0.00138 -0.00177 0.01168 0.00992 2.91155 R58 2.07364 0.00025 0.00037 -0.00062 -0.00025 2.07339 R59 2.69889 -0.00008 -0.00013 0.00105 0.00092 2.69980 R60 2.05618 0.00113 0.00069 -0.00012 0.00057 2.05674 R61 2.72299 0.00032 -0.00036 0.00190 0.00154 2.72454 R62 1.84036 -0.00044 -0.00034 0.00043 0.00010 1.84046 R63 1.83524 -0.00060 -0.00034 0.00062 0.00028 1.83552 R64 2.55172 0.00009 -0.00017 0.00053 0.00036 2.55208 R65 2.28155 0.00010 0.00019 -0.00010 0.00009 2.28164 R66 2.74083 0.00033 -0.00020 0.00024 0.00004 2.74087 R67 2.06276 -0.00008 0.00006 -0.00031 -0.00025 2.06252 R68 2.05988 0.00018 0.00028 -0.00080 -0.00053 2.05936 R69 2.06003 -0.00006 -0.00004 0.00014 0.00010 2.06013 R70 2.88291 0.00161 0.00066 0.00348 0.00413 2.88704 R71 2.07881 0.00057 0.00018 0.00112 0.00130 2.08011 R72 2.69514 -0.00027 0.00057 -0.00274 -0.00217 2.69297 R73 2.89042 0.00054 0.00034 -0.00029 0.00006 2.89048 R74 2.90990 0.00064 0.00004 0.00186 0.00191 2.91181 R75 2.06770 0.00033 0.00034 -0.00028 0.00006 2.06776 R76 2.67460 0.00010 -0.00006 0.00073 0.00067 2.67527 R77 2.67496 -0.00011 0.00002 -0.00001 0.00002 2.67498 R78 2.91436 -0.00007 0.00006 -0.00074 -0.00067 2.91369 R79 2.06876 0.00024 0.00041 -0.00097 -0.00055 2.06820 R80 2.66613 0.00019 -0.00002 0.00058 0.00056 2.66668 R81 2.92141 -0.00142 0.00000 -0.00375 -0.00375 2.91766 R82 2.06948 0.00001 0.00034 -0.00092 -0.00057 2.06891 R83 2.69499 -0.00268 -0.00125 -0.00268 -0.00393 2.69106 R84 2.07066 0.00052 0.00070 -0.00132 -0.00062 2.07004 R85 1.83548 -0.00044 -0.00032 0.00050 0.00018 1.83565 R86 1.83955 -0.00042 -0.00031 0.00034 0.00004 1.83958 R87 1.85088 -0.00146 -0.00078 0.00091 0.00013 1.85101 R88 2.52442 0.00003 0.00067 -0.00190 -0.00123 2.52320 R89 2.29249 0.00087 0.00001 0.00060 0.00061 2.29310 R90 2.72546 0.00020 -0.00006 -0.00005 -0.00011 2.72535 R91 2.06468 0.00000 0.00001 0.00008 0.00008 2.06477 R92 2.05852 0.00002 0.00002 0.00007 0.00009 2.05862 R93 2.06503 -0.00003 0.00000 0.00002 0.00002 2.06506 R94 2.06350 -0.00003 -0.00001 0.00006 0.00006 2.06356 R95 2.05729 0.00008 0.00006 0.00005 0.00011 2.05740 R96 2.06463 -0.00009 0.00001 -0.00020 -0.00019 2.06444 A1 2.14074 -0.00022 -0.00012 0.00076 0.00034 2.14108 A2 2.26783 0.00219 0.00038 -0.00066 -0.00015 2.26768 A3 1.87393 -0.00198 -0.00020 -0.00049 -0.00056 1.87337 A4 1.93231 0.00050 0.00071 -0.00578 -0.00501 1.92730 A5 1.94397 -0.00027 -0.00175 0.01174 0.00968 1.95365 A6 1.95075 -0.00038 -0.00152 0.00150 0.00001 1.95076 A7 1.91460 -0.00114 -0.00047 -0.01117 -0.01156 1.90304 A8 1.96885 0.00004 -0.00056 0.00051 -0.00007 1.96878 A9 1.74610 0.00125 0.00373 0.00427 0.00809 1.75420 A10 1.89413 0.00008 -0.00131 0.01313 0.01149 1.90562 A11 1.88926 -0.00002 0.00141 -0.00908 -0.00757 1.88169 A12 1.94149 -0.00028 -0.00004 -0.00345 -0.00341 1.93808 A13 1.89635 0.00029 0.00000 -0.00061 -0.00048 1.89588 A14 1.88110 -0.00024 0.00032 -0.00308 -0.00267 1.87843 A15 1.96007 0.00020 -0.00043 0.00372 0.00321 1.96328 A16 1.92418 0.00036 -0.00096 0.01104 0.00976 1.93393 A17 1.88411 -0.00022 0.00052 -0.00443 -0.00379 1.88032 A18 1.84553 0.00035 0.00003 0.00244 0.00257 1.84810 A19 1.90526 -0.00001 -0.00035 -0.00074 -0.00100 1.90426 A20 1.96376 -0.00045 0.00125 -0.00865 -0.00734 1.95642 A21 1.93887 -0.00001 -0.00051 0.00075 0.00017 1.93904 A22 2.12033 -0.00040 -0.00118 0.00680 0.00520 2.12552 A23 2.11602 0.00014 0.00037 -0.00230 -0.00185 2.11417 A24 2.04652 0.00026 0.00069 -0.00380 -0.00303 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0.00011 0.01453 -0.14899 -0.13410 -0.12600 D92 1.99644 0.00017 0.01599 -0.15405 -0.13811 1.85833 D93 -2.17389 0.00000 0.01490 -0.14741 -0.13225 -2.30614 D94 2.02904 -0.00060 0.01442 -0.14850 -0.13401 1.89503 D95 -2.26581 -0.00053 0.01589 -0.15357 -0.13802 -2.40383 D96 -0.15295 -0.00071 0.01480 -0.14693 -0.13216 -0.28511 D97 -2.17095 0.00085 0.01870 -0.15745 -0.13843 -2.30938 D98 -0.18261 0.00091 0.02017 -0.16251 -0.14244 -0.32506 D99 1.93025 0.00074 0.01908 -0.15587 -0.13658 1.79367 D100 1.32738 -0.00126 -0.00081 -0.04633 -0.04627 1.28112 D101 -2.81354 -0.00182 -0.00493 -0.03670 -0.04254 -2.85609 D102 -0.75277 -0.00077 -0.00109 -0.04550 -0.04654 -0.79931 D103 -1.19155 0.00324 0.00498 0.08349 0.08837 -1.10318 D104 0.85582 0.00089 -0.00255 0.09610 0.09314 0.94896 D105 2.92696 0.00100 -0.00250 0.09181 0.08903 3.01599 D106 3.09764 0.00235 0.00360 0.08859 0.09251 -3.09304 D107 -1.13818 0.00000 -0.00392 0.10120 0.09728 -1.04090 D108 0.93296 0.00011 -0.00387 0.09691 0.09317 1.02614 D109 1.04744 0.00214 0.00373 0.08424 0.08806 1.13550 D110 3.09481 -0.00021 -0.00379 0.09685 0.09283 -3.09555 D111 -1.11723 -0.00010 -0.00375 0.09257 0.08872 -1.02852 D112 -1.16021 -0.00114 0.00414 -0.03586 -0.03260 -1.19281 D113 2.88198 0.00081 0.00644 -0.03018 -0.02284 2.85914 D114 0.89981 -0.00010 0.00454 -0.03156 -0.02704 0.87277 D115 2.00929 0.00002 0.00202 -0.03093 -0.02888 1.98041 D116 -2.27042 0.00055 0.00160 -0.03105 -0.02947 -2.29989 D117 -0.12309 -0.00036 0.00075 -0.02820 -0.02745 -0.15054 D118 3.13104 0.00006 -0.00120 -0.00128 -0.00247 3.12857 D119 0.00366 -0.00022 0.00078 0.00031 0.00109 0.00474 D120 1.04551 0.00006 -0.00196 0.01392 0.01196 1.05747 D121 3.12887 0.00009 -0.00177 0.01320 0.01143 3.14030 D122 -1.06699 0.00011 -0.00180 0.01348 0.01168 -1.05531 D123 2.87299 -0.00109 -0.00202 0.01955 0.01751 2.89050 D124 0.85147 0.00045 0.00136 0.01038 0.01174 0.86321 D125 -1.27540 0.00018 -0.00210 0.02266 0.02056 -1.25484 D126 0.79737 -0.00190 -0.00519 0.02021 0.01503 0.81239 D127 -1.22414 -0.00036 -0.00181 0.01104 0.00925 -1.21489 D128 2.93217 -0.00063 -0.00527 0.02332 0.01807 2.95024 D129 -1.39837 -0.00087 -0.00013 0.01685 0.01672 -1.38165 D130 2.86330 0.00066 0.00325 0.00769 0.01094 2.87425 D131 0.73644 0.00039 -0.00021 0.01997 0.01976 0.75620 D132 0.58141 -0.00018 0.00255 -0.01329 -0.01078 0.57064 D133 -1.46927 -0.00044 -0.00025 -0.01181 -0.01207 -1.48134 D134 2.80129 -0.00047 -0.00294 -0.00351 -0.00647 2.79482 D135 2.13211 -0.00013 -0.00138 0.02369 0.02228 2.15438 D136 -1.05176 -0.00088 -0.01294 -0.02200 -0.03492 -1.08669 D137 -2.11384 0.00026 0.00051 0.02207 0.02255 -2.09129 D138 0.98547 -0.00050 -0.01105 -0.02362 -0.03465 0.95082 D139 -0.05017 0.00106 0.00354 0.01638 0.01991 -0.03026 D140 3.04915 0.00030 -0.00801 -0.02931 -0.03729 3.01186 D141 1.19672 -0.00031 0.00133 -0.02990 -0.02857 1.16815 D142 -0.90520 0.00064 0.00324 -0.02906 -0.02582 -0.93102 D143 -3.01772 0.00024 0.00247 -0.03397 -0.03153 -3.04925 D144 -0.91270 -0.00020 0.00221 -0.03438 -0.03211 -0.94481 D145 -3.01462 0.00076 0.00412 -0.03354 -0.02936 -3.04398 D146 1.15605 0.00035 0.00334 -0.03845 -0.03507 1.12098 D147 -2.96250 -0.00141 -0.00078 -0.03085 -0.03162 -2.99412 D148 1.21876 -0.00045 0.00113 -0.03001 -0.02887 1.18989 D149 -0.89376 -0.00086 0.00035 -0.03492 -0.03458 -0.92834 D150 0.47757 -0.00003 -0.00390 0.02914 0.02519 0.50276 D151 -1.64073 0.00025 -0.00354 0.02824 0.02473 -1.61600 D152 2.56243 0.00059 -0.00179 0.02063 0.01878 2.58121 D153 -2.52487 0.00169 0.01305 -0.01630 -0.00331 -2.52818 D154 -0.41033 0.00079 0.01165 -0.01620 -0.00455 -0.41489 D155 1.64927 0.00086 0.01010 -0.00299 0.00716 1.65643 D156 0.25005 0.00055 -0.00059 0.02797 0.02738 0.27743 D157 2.29048 0.00059 -0.00074 0.03371 0.03296 2.32343 D158 -1.87689 0.00137 0.00251 0.02195 0.02447 -1.85242 D159 2.31860 -0.00017 -0.00168 0.02938 0.02770 2.34629 D160 -1.92416 -0.00013 -0.00183 0.03513 0.03327 -1.89089 D161 0.19165 0.00065 0.00142 0.02337 0.02479 0.21644 D162 -1.85735 0.00000 -0.00153 0.03171 0.03019 -1.82716 D163 0.18308 0.00004 -0.00168 0.03745 0.03576 0.21884 D164 2.29889 0.00082 0.00157 0.02569 0.02728 2.32617 D165 0.81895 0.00021 0.00539 -0.02653 -0.02107 0.79788 D166 2.95239 -0.00015 0.00607 -0.03375 -0.02776 2.92463 D167 -1.24168 -0.00026 0.00492 -0.03283 -0.02790 -1.26958 D168 -1.28790 0.00064 0.00334 -0.02173 -0.01840 -1.30631 D169 0.74331 0.00036 0.00043 -0.01596 -0.01556 0.72775 D170 2.85758 0.00066 0.00477 -0.02953 -0.02477 2.83281 D171 2.97441 0.00033 0.00316 -0.02531 -0.02214 2.95228 D172 -1.27755 0.00005 0.00024 -0.01954 -0.01930 -1.29685 D173 0.83671 0.00035 0.00459 -0.03311 -0.02850 0.80821 D174 0.89867 0.00025 0.00259 -0.02587 -0.02328 0.87539 D175 2.92989 -0.00003 -0.00032 -0.02010 -0.02044 2.90945 D176 -1.23903 0.00027 0.00402 -0.03366 -0.02965 -1.26868 D177 -1.18163 -0.00044 0.00088 -0.01221 -0.01139 -1.19302 D178 2.93769 -0.00008 0.00296 -0.01603 -0.01303 2.92466 D179 0.89075 0.00026 0.00361 -0.02217 -0.01855 0.87220 D180 2.66789 0.00108 0.00091 0.01303 0.01395 2.68184 D181 -1.52652 0.00151 0.00078 0.01996 0.02074 -1.50579 D182 0.60822 0.00055 -0.00066 0.01720 0.01654 0.62476 D183 2.97861 -0.00014 -0.00064 -0.03984 -0.04051 2.93810 D184 -0.11934 0.00065 0.01126 0.00741 0.01869 -0.10064 D185 -0.97884 0.00042 -0.01081 0.07324 0.06244 -0.91640 D186 1.14128 0.00032 -0.01120 0.07411 0.06291 1.20419 D187 -3.05438 0.00032 -0.01079 0.07255 0.06177 -2.99261 D188 -3.09063 -0.00018 -0.00187 0.02209 0.02022 -3.07041 D189 1.07266 0.00008 -0.00154 0.01568 0.01414 1.08680 D190 -1.03293 0.00018 -0.00083 0.01516 0.01432 -1.01861 D191 1.09871 -0.00011 -0.00170 0.01871 0.01702 1.11573 D192 -1.02118 0.00015 -0.00137 0.01230 0.01093 -1.01024 D193 -3.12677 0.00025 -0.00067 0.01178 0.01111 -3.11565 D194 -1.03575 -0.00037 -0.00056 0.01328 0.01272 -1.02302 D195 3.12755 -0.00011 -0.00023 0.00687 0.00664 3.13419 D196 1.02196 -0.00001 0.00047 0.00635 0.00682 1.02878 D197 1.06493 -0.00028 0.00126 -0.01365 -0.01240 1.05253 D198 -1.01815 -0.00032 0.00123 -0.01604 -0.01479 -1.03294 D199 -3.05699 -0.00038 0.00224 -0.02028 -0.01804 -3.07503 D200 2.89332 -0.00049 0.02165 -0.20338 -0.18175 2.71157 D201 -0.30207 -0.00056 0.02171 -0.20607 -0.18438 -0.48645 D202 -1.32233 -0.00037 0.02314 -0.21102 -0.18787 -1.51020 D203 1.76546 -0.00044 0.02320 -0.21371 -0.19050 1.57496 D204 0.74123 -0.00013 0.02222 -0.20499 -0.18276 0.55847 D205 -2.45416 -0.00020 0.02227 -0.20768 -0.18539 -2.63955 D206 2.95343 -0.00015 -0.00050 0.00104 0.00055 2.95399 D207 0.89504 -0.00004 -0.00016 -0.00033 -0.00049 0.89455 D208 -1.13163 -0.00004 -0.00027 -0.00009 -0.00036 -1.13200 D209 0.91754 -0.00019 -0.00076 0.00339 0.00263 0.92016 D210 -1.14086 -0.00008 -0.00043 0.00202 0.00159 -1.13927 D211 3.11566 -0.00008 -0.00054 0.00225 0.00171 3.11737 D212 -1.23088 -0.00011 -0.00052 0.00244 0.00193 -1.22895 D213 2.99391 0.00001 -0.00019 0.00107 0.00089 2.99480 D214 0.96724 0.00001 -0.00029 0.00130 0.00101 0.96825 D215 -1.01114 -0.00017 -0.00006 0.00361 0.00357 -1.00758 D216 -3.10450 -0.00011 -0.00029 0.00460 0.00432 -3.10018 D217 1.07192 0.00003 -0.00027 0.00665 0.00639 1.07831 D218 -2.92899 0.00008 0.00073 -0.00079 -0.00007 -2.92906 D219 -0.83887 0.00011 0.00078 0.00088 0.00167 -0.83720 D220 1.20253 0.00004 0.00087 -0.00242 -0.00155 1.20098 D221 -0.88681 -0.00034 -0.00017 -0.00468 -0.00485 -0.89166 D222 1.16852 0.00002 -0.00041 -0.00439 -0.00480 1.16371 D223 -3.07993 0.00014 -0.00059 -0.00562 -0.00622 -3.08615 D224 1.16541 -0.00034 -0.00034 -0.00368 -0.00401 1.16140 D225 -3.06245 0.00002 -0.00058 -0.00339 -0.00397 -3.06641 D226 -1.02771 0.00014 -0.00076 -0.00462 -0.00538 -1.03309 D227 -3.05942 -0.00039 -0.00038 -0.00425 -0.00463 -3.06405 D228 -1.00409 -0.00003 -0.00062 -0.00396 -0.00458 -1.00868 D229 1.03064 0.00009 -0.00080 -0.00520 -0.00600 1.02465 D230 -0.82158 0.00007 -0.00212 0.00753 0.00542 -0.81616 D231 1.34968 -0.00018 -0.00206 0.00512 0.00305 1.35274 D232 -2.85914 -0.00014 -0.00225 0.00629 0.00404 -2.85509 D233 -1.11567 -0.00074 -0.00097 -0.00637 -0.00734 -1.12301 D234 0.94237 0.00045 0.00110 -0.00194 -0.00084 0.94153 D235 3.04098 0.00037 0.00069 -0.00131 -0.00062 3.04036 D236 3.09742 -0.00092 -0.00114 -0.00635 -0.00749 3.08993 D237 -1.12773 0.00027 0.00093 -0.00193 -0.00100 -1.12872 D238 0.97088 0.00019 0.00052 -0.00130 -0.00077 0.97011 D239 1.07328 -0.00024 -0.00084 -0.00241 -0.00325 1.07003 D240 3.13132 0.00094 0.00123 0.00201 0.00324 3.13456 D241 -1.05325 0.00086 0.00082 0.00264 0.00347 -1.04979 D242 0.99525 0.00005 -0.00081 -0.00726 -0.00807 0.98718 D243 -1.17195 -0.00029 -0.00134 -0.00968 -0.01102 -1.18297 D244 3.06566 0.00017 -0.00081 -0.00736 -0.00817 3.05749 D245 3.11303 -0.00015 0.00172 -0.01338 -0.01167 3.10136 D246 0.02592 -0.00006 0.00158 -0.01025 -0.00867 0.01726 D247 1.04998 0.00002 -0.00040 0.00279 0.00239 1.05237 D248 3.13544 0.00001 -0.00048 0.00297 0.00249 3.13793 D249 -1.05929 0.00001 -0.00054 0.00317 0.00262 -1.05666 Item Value Threshold Converged? Maximum Force 0.005418 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 1.365051 0.001800 NO RMS Displacement 0.229822 0.001200 NO Predicted change in Energy=-2.036072D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:36:45 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.069259 -0.325979 2.331426 2 6 0 -4.051625 -0.595623 0.141577 3 6 0 -5.422243 -0.449153 0.796570 4 6 0 -5.413181 -1.166094 2.145469 5 6 0 -4.168711 -0.819274 2.929313 6 1 0 -6.160114 -0.937035 0.144792 7 1 0 -6.296356 -0.833163 2.707253 8 1 0 -4.197898 -0.983195 3.994071 9 1 0 -3.854838 -1.640719 -0.099674 10 8 0 -2.998681 -0.103289 0.984885 11 8 0 -3.910205 0.257233 -0.970310 12 8 0 -5.727287 0.908662 1.036054 13 1 0 -5.479692 1.393611 0.231032 14 8 0 -5.489178 -2.562404 1.847137 15 1 0 -5.481602 -3.058777 2.681191 16 6 0 -1.763997 0.137686 2.933269 17 8 0 -1.409247 -0.060142 4.204098 18 8 0 -0.960955 0.724516 2.226105 19 6 0 -2.210997 -0.563052 5.280638 20 1 0 -2.493547 -1.605612 5.103275 21 1 0 -1.562874 -0.506088 6.155064 22 1 0 -3.091305 0.063054 5.443175 23 6 0 -2.754025 0.730744 -2.955535 24 6 0 -1.284962 -0.796012 -1.704515 25 6 0 -2.071023 -2.022260 -2.215500 26 6 0 -3.499008 -1.612648 -2.666488 27 6 0 -3.853648 -0.158645 -2.343383 28 1 0 -2.779060 0.625257 -4.046949 29 1 0 -2.158224 -2.702224 -1.356529 30 1 0 -3.474095 -1.652810 -3.764699 31 1 0 -4.816979 0.066812 -2.810895 32 1 0 -1.613793 -0.608921 -0.677210 33 8 0 -1.459162 0.391395 -2.479824 34 8 0 0.095668 -0.962243 -1.555161 35 8 0 -1.468487 -2.684200 -3.309839 36 1 0 -0.692483 -3.167644 -2.953977 37 8 0 -4.534903 -2.441040 -2.162163 38 1 0 -4.458255 -3.316863 -2.575192 39 6 0 -3.001368 2.203682 -2.607852 40 8 0 -4.090006 2.647790 -3.233097 41 8 0 -2.313881 2.865003 -1.854111 42 6 0 1.897249 0.180004 -2.708945 43 6 0 2.680296 -0.733319 -0.574483 44 6 0 3.008864 -1.971559 -1.417146 45 6 0 1.909952 -2.268250 -2.479567 46 6 0 0.982892 -1.056065 -2.691713 47 1 0 2.718569 -0.034359 -3.407238 48 1 0 3.089647 -2.818402 -0.719372 49 1 0 2.443308 -2.454344 -3.420168 50 1 0 0.424784 -1.132872 -3.622943 51 1 0 1.803618 -0.929178 0.046075 52 8 0 2.424445 0.413697 -1.412466 53 8 0 3.777590 -0.409991 0.217615 54 8 0 4.214749 -1.769733 -2.134193 55 1 0 4.856843 -1.390752 -1.507593 56 8 0 1.094474 -3.392984 -2.146280 57 1 0 1.639394 -4.194906 -2.204881 58 6 0 1.237117 1.437864 -3.268451 59 8 0 1.260528 2.480167 -2.410014 60 8 0 0.842392 1.495349 -4.408049 61 6 0 0.889037 3.758687 -2.985385 62 1 0 1.486774 3.950236 -3.878275 63 1 0 -0.171801 3.762854 -3.234767 64 1 0 1.110130 4.494170 -2.211650 65 6 0 4.692387 -0.222506 2.407970 66 6 0 5.763749 1.844661 1.946360 67 6 0 4.586782 2.351788 1.090891 68 6 0 3.280201 1.648492 1.509866 69 6 0 3.491259 0.119134 1.527852 70 1 0 4.471650 0.104603 3.435546 71 1 0 4.797227 2.093480 0.048393 72 1 0 3.016932 1.959610 2.525998 73 1 0 2.598460 -0.377164 1.923501 74 1 0 6.714113 2.193614 1.531223 75 8 0 5.870160 0.432973 1.945385 76 8 0 5.553116 2.366333 3.245299 77 1 0 6.362215 2.236265 3.766866 78 8 0 4.501288 3.759209 1.147405 79 1 0 4.580208 4.000076 2.087293 80 8 0 2.176711 2.033555 0.696260 81 1 0 2.411372 1.839846 -0.234794 82 6 0 4.931262 -1.732342 2.462174 83 8 0 6.202463 -2.022280 2.749909 84 8 0 4.047669 -2.551971 2.320922 85 6 0 6.509784 -3.425943 2.873215 86 1 0 6.295141 -3.945165 1.936108 87 1 0 7.573897 -3.470489 3.102152 88 1 0 5.921338 -3.875314 3.676935 89 6 0 -4.463535 4.024097 -2.989159 90 1 0 -3.661544 4.691985 -3.310364 91 1 0 -5.361527 4.187703 -3.582602 92 1 0 -4.666095 4.177101 -1.926608 93 19 0 -0.514114 1.902123 -0.052660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0710424 0.0373085 0.0337300 Leave Link 202 at Thu Oct 23 13:36:45 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.7220674108 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= 93 NActive= 93 NUniq= 93 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 Oct 23 13:36:45 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= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 836 836 836 836 837 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:36:48 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:36:48 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.019899 0.016130 -0.014750 Rot= 0.999996 0.002326 0.001835 -0.000006 Ang= 0.34 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86687237703 Leave Link 401 at Thu Oct 23 13:37:08 2014, MaxMem= 1048576000 cpu: 155.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 740000000 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= -3495.93644989941 DIIS: error= 4.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.93644989941 IErMin= 1 ErrMin= 4.33D-03 ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-02 BMatP= 8.06D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 GapD= 0.899 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.52D-04 MaxDP=3.54D-02 OVMax= 5.08D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.52D-04 CP: 9.99D-01 E= -3496.08707901572 Delta-E= -0.150629116310 Rises=F Damp=F DIIS: error= 8.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08707901572 IErMin= 2 ErrMin= 8.84D-04 ErrMax= 8.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 8.06D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.84D-03 Coeff-Com: -0.455D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.451D-01 0.105D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.00D-02 DE=-1.51D-01 OVMax= 1.31D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 9.98D-01 1.06D+00 E= -3496.08631784416 Delta-E= 0.000761171555 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08707901572 IErMin= 2 ErrMin= 8.84D-04 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-03 BMatP= 2.12D-03 IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 Coeff-Com: -0.491D-01 0.652D+00 0.397D+00 Coeff-En: 0.000D+00 0.578D+00 0.422D+00 Coeff: -0.113D-01 0.595D+00 0.416D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=7.88D-05 MaxDP=8.16D-03 DE= 7.61D-04 OVMax= 1.25D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.37D-05 CP: 9.98D-01 1.08D+00 3.84D-01 E= -3496.08946181264 Delta-E= -0.003143968474 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08946181264 IErMin= 4 ErrMin= 3.66D-04 ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: -0.195D-01 0.213D+00 0.252D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.477D-01 0.952D+00 Coeff: -0.195D-01 0.212D+00 0.251D+00 0.556D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=2.58D-03 DE=-3.14D-03 OVMax= 4.13D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 9.98D-01 1.08D+00 4.83D-01 6.69D-01 E= -3496.08969308361 Delta-E= -0.000231270971 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08969308361 IErMin= 5 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-05 BMatP= 3.51D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.620D-02 0.542D-01 0.116D+00 0.381D+00 0.455D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.109D+00 0.891D+00 Coeff: -0.620D-02 0.542D-01 0.116D+00 0.380D+00 0.455D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=9.46D-04 DE=-2.31D-04 OVMax= 1.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 9.98D-01 1.08D+00 4.89D-01 7.59D-01 5.78D-01 E= -3496.08973609759 Delta-E= -0.000043013986 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08973609759 IErMin= 6 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 5.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-03-0.423D-03 0.239D-01 0.108D+00 0.199D+00 0.670D+00 Coeff: -0.644D-03-0.423D-03 0.239D-01 0.108D+00 0.199D+00 0.670D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.27D-04 DE=-4.30D-05 OVMax= 2.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 9.98D-01 1.08D+00 4.93D-01 7.70D-01 6.23D-01 CP: 7.53D-01 E= -3496.08973714055 Delta-E= -0.000001042956 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08973714055 IErMin= 7 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.762D-02-0.200D-03 0.182D-01 0.655D-01 0.407D+00 Coeff-Com: 0.517D+00 Coeff: 0.398D-03-0.762D-02-0.200D-03 0.182D-01 0.655D-01 0.407D+00 Coeff: 0.517D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=8.40D-07 MaxDP=1.03D-04 DE=-1.04D-06 OVMax= 1.23D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 9.98D-01 1.08D+00 4.93D-01 7.74D-01 6.28D-01 CP: 8.25D-01 5.71D-01 E= -3496.08973746164 Delta-E= -0.000000321092 Rises=F Damp=F DIIS: error= 5.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08973746164 IErMin= 8 ErrMin= 5.76D-06 ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.483D-02-0.235D-02 0.165D-02 0.231D-01 0.194D+00 Coeff-Com: 0.331D+00 0.457D+00 Coeff: 0.312D-03-0.483D-02-0.235D-02 0.165D-02 0.231D-01 0.194D+00 Coeff: 0.331D+00 0.457D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=3.35D-05 DE=-3.21D-07 OVMax= 4.68D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 9.98D-01 1.08D+00 4.93D-01 7.74D-01 6.32D-01 CP: 8.34D-01 6.40D-01 6.36D-01 E= -3496.08973750805 Delta-E= -0.000000046404 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08973750805 IErMin= 9 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-04-0.110D-02-0.122D-02-0.259D-02-0.151D-03 0.269D-01 Coeff-Com: 0.828D-01 0.253D+00 0.642D+00 Coeff: 0.893D-04-0.110D-02-0.122D-02-0.259D-02-0.151D-03 0.269D-01 Coeff: 0.828D-01 0.253D+00 0.642D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=9.27D-08 MaxDP=1.17D-05 DE=-4.64D-08 OVMax= 1.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.20D-08 CP: 9.98D-01 1.08D+00 4.93D-01 7.75D-01 6.32D-01 CP: 8.39D-01 6.52D-01 7.00D-01 8.09D-01 E= -3496.08973751184 Delta-E= -0.000000003793 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08973751184 IErMin=10 ErrMin= 3.36D-07 ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 5.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.407D-04-0.396D-03-0.159D-02-0.266D-02-0.711D-02 Coeff-Com: 0.772D-02 0.874D-01 0.355D+00 0.561D+00 Coeff: 0.132D-04-0.407D-04-0.396D-03-0.159D-02-0.266D-02-0.711D-02 Coeff: 0.772D-02 0.874D-01 0.355D+00 0.561D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=2.97D-06 DE=-3.79D-09 OVMax= 5.56D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 9.98D-01 1.08D+00 4.93D-01 7.75D-01 6.32D-01 CP: 8.39D-01 6.56D-01 7.22D-01 8.62D-01 7.06D-01 E= -3496.08973751280 Delta-E= -0.000000000962 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.08973751280 IErMin=11 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-11 BMatP= 7.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-05 0.118D-03-0.613D-04-0.530D-03-0.140D-02-0.720D-02 Coeff-Com: -0.650D-02 0.148D-01 0.107D+00 0.297D+00 0.596D+00 Coeff: -0.397D-05 0.118D-03-0.613D-04-0.530D-03-0.140D-02-0.720D-02 Coeff: -0.650D-02 0.148D-01 0.107D+00 0.297D+00 0.596D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.13D-06 DE=-9.62D-10 OVMax= 1.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.96D-09 CP: 9.98D-01 1.08D+00 4.93D-01 7.75D-01 6.32D-01 CP: 8.39D-01 6.57D-01 7.28D-01 8.77D-01 7.52D-01 CP: 6.98D-01 E= -3496.08973751270 Delta-E= 0.000000000096 Rises=F Damp=F DIIS: error= 8.99D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.08973751280 IErMin=12 ErrMin= 8.99D-08 ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 7.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-05 0.749D-04-0.260D-05-0.181D-03-0.600D-03-0.364D-02 Coeff-Com: -0.457D-02 0.579D-03 0.302D-01 0.122D+00 0.350D+00 0.506D+00 Coeff: -0.362D-05 0.749D-04-0.260D-05-0.181D-03-0.600D-03-0.364D-02 Coeff: -0.457D-02 0.579D-03 0.302D-01 0.122D+00 0.350D+00 0.506D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=5.17D-07 DE= 9.64D-11 OVMax= 7.37D-07 SCF Done: E(RB3LYP) = -3496.08973751 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0075 KE= 3.470110648158D+03 PE=-2.672826139593D+04 EE= 1.048433894285D+04 Leave Link 502 at Thu Oct 23 13:43:11 2014, MaxMem= 1048576000 cpu: 2892.2 (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 Oct 23 13:43:12 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 13:43:12 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 Oct 23 13:44:42 2014, MaxMem= 1048576000 cpu: 723.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.58389572D+00-4.58544080D-01 1.30950139D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249732 -0.000550347 0.001836192 2 6 0.004156599 0.000961424 -0.002354465 3 6 0.000477208 0.001402244 -0.001111814 4 6 0.000005902 -0.000343793 0.000159279 5 6 0.000385901 -0.000800314 -0.000618369 6 1 -0.000333520 0.000077644 -0.000139779 7 1 -0.000261103 0.000085440 -0.000086518 8 1 0.000095005 0.000077146 0.000502209 9 1 -0.001448483 -0.000916385 -0.000360247 10 8 -0.000070465 -0.000934829 0.003583531 11 8 -0.008348772 -0.001079988 0.000873949 12 8 0.000752205 0.000900461 -0.000239455 13 1 -0.000663638 0.000108905 0.000048185 14 8 0.000947389 -0.000023853 0.000796500 15 1 -0.000406222 0.000088059 -0.000421462 16 6 -0.000382119 0.001912527 0.000156844 17 8 -0.000315414 0.001255257 0.001834914 18 8 -0.000284757 -0.001490036 -0.000281461 19 6 0.000556875 -0.002579165 -0.000640473 20 1 -0.000238513 0.000670424 0.000802159 21 1 -0.000061748 -0.000385464 0.000148675 22 1 -0.000394024 0.000264347 -0.000080106 23 6 0.000726785 -0.000029570 0.000870434 24 6 0.002803331 0.001291645 0.003110188 25 6 -0.000728454 -0.000101695 -0.002246075 26 6 -0.000416881 0.000136458 0.001876179 27 6 0.003000825 0.000826967 -0.001213432 28 1 0.000047746 0.000323181 -0.000507495 29 1 -0.000081595 -0.000294917 0.000536903 30 1 -0.000252354 -0.000368567 -0.000354211 31 1 0.000134636 0.000455875 -0.000212695 32 1 -0.000154939 -0.000987944 -0.001439215 33 8 -0.000139620 0.000857448 -0.003676281 34 8 0.001147311 -0.002140049 -0.000812378 35 8 0.002423469 -0.002387602 0.003047918 36 1 0.001232286 0.000997830 -0.002573471 37 8 0.001516101 -0.000221081 0.000034193 38 1 0.000439791 0.000436091 0.000348569 39 6 -0.002458642 -0.001990048 -0.000161302 40 8 0.001040793 0.000674525 -0.000176971 41 8 0.000114900 0.001930897 -0.000414980 42 6 -0.000873642 -0.001312688 0.000654167 43 6 0.000332411 0.000194076 -0.001889061 44 6 0.000178372 0.000623860 -0.000249430 45 6 -0.001902268 -0.001909118 0.001235995 46 6 -0.001543638 0.000093453 0.000387435 47 1 0.000345861 0.000222867 -0.000489754 48 1 -0.000385827 -0.000610074 -0.000315584 49 1 0.000051445 0.001000805 -0.000549116 50 1 -0.000848520 -0.000908927 -0.000828644 51 1 -0.001335895 0.000552283 0.000577205 52 8 -0.000515986 0.000505681 0.000528857 53 8 -0.000144800 0.000318221 0.000293090 54 8 0.001138253 0.000279275 0.000446296 55 1 -0.000194331 -0.000270350 -0.000424921 56 8 -0.001977152 0.001300801 0.000191668 57 1 -0.000501269 0.000770412 -0.000179038 58 6 0.004713501 0.000280516 -0.001420287 59 8 -0.001526174 0.000248368 -0.000102368 60 8 -0.002155708 -0.000019872 0.000463098 61 6 0.000999533 -0.000102604 0.000967699 62 1 -0.000492771 -0.000142051 -0.000198625 63 1 -0.000857305 0.000141858 -0.000409078 64 1 -0.000085662 0.000003404 -0.000031429 65 6 0.001166256 0.000505383 -0.000104094 66 6 0.000107049 -0.001049672 0.000013668 67 6 -0.000461355 0.000189200 0.000472530 68 6 0.000290631 -0.000431171 -0.001455441 69 6 -0.000465586 -0.000093431 0.000607114 70 1 -0.000596422 -0.000396723 0.000199922 71 1 0.000156589 -0.000184734 -0.000400813 72 1 0.000168360 -0.000138225 0.000420083 73 1 -0.000366653 -0.000097509 0.000074817 74 1 0.000233424 0.000225901 -0.000152622 75 8 -0.000749004 0.001037792 0.000233054 76 8 0.000001368 0.000174704 0.000299215 77 1 -0.000379759 0.000110022 -0.000620884 78 8 0.000301728 0.000342296 0.000597432 79 1 -0.000186651 -0.000080133 -0.000434515 80 8 0.000454795 0.000721081 -0.000452576 81 1 -0.000039187 -0.000347368 0.001092751 82 6 0.001659142 0.000338401 0.000942046 83 8 0.000017723 -0.000832383 -0.000342932 84 8 -0.001016168 0.000330089 -0.000317551 85 6 -0.000073382 -0.000184553 0.000101232 86 1 -0.000054478 0.000006574 -0.000016972 87 1 0.000012339 0.000197876 -0.000002884 88 1 -0.000052689 0.000041141 -0.000057628 89 6 -0.000246394 0.000553371 -0.000064088 90 1 0.000022853 -0.000044374 0.000001887 91 1 -0.000033319 -0.000065839 0.000017443 92 1 0.000060968 -0.000103606 -0.000063611 93 19 0.003335335 -0.000093454 0.000311074 ------------------------------------------------------------------- Cartesian Forces: Max 0.008348772 RMS 0.001135332 Leave Link 716 at Thu Oct 23 13:44:43 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 0.010771628 RMS 0.001853994 Search for a local minimum. Step number 22 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18540D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -7.59D-04 DEPred=-2.04D-03 R= 3.73D-01 Trust test= 3.73D-01 RLast= 9.19D-01 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00306 0.00319 0.00341 0.00399 Eigenvalues --- 0.00496 0.00506 0.00543 0.00606 0.00684 Eigenvalues --- 0.00742 0.00812 0.00826 0.00871 0.00949 Eigenvalues --- 0.01040 0.01083 0.01192 0.01265 0.01331 Eigenvalues --- 0.01457 0.01485 0.01496 0.01497 0.01500 Eigenvalues --- 0.01510 0.01539 0.01548 0.01573 0.01590 Eigenvalues --- 0.01597 0.01643 0.01682 0.01693 0.01708 Eigenvalues --- 0.01785 0.01932 0.02086 0.02116 0.02222 Eigenvalues --- 0.02238 0.02265 0.02431 0.02596 0.02752 Eigenvalues --- 0.02879 0.03041 0.03178 0.03362 0.03482 Eigenvalues --- 0.03689 0.03792 0.04328 0.04340 0.04469 Eigenvalues --- 0.04480 0.04519 0.04601 0.04712 0.04778 Eigenvalues --- 0.04853 0.04876 0.04937 0.05059 0.05105 Eigenvalues --- 0.05197 0.05284 0.05343 0.05430 0.05512 Eigenvalues --- 0.05597 0.05692 0.05792 0.05843 0.06105 Eigenvalues --- 0.06128 0.06203 0.06442 0.06523 0.06610 Eigenvalues --- 0.06733 0.06872 0.06904 0.07009 0.07037 Eigenvalues --- 0.07067 0.07144 0.07178 0.07255 0.07544 Eigenvalues --- 0.07613 0.07819 0.08104 0.08155 0.08570 Eigenvalues --- 0.09084 0.09217 0.09643 0.09871 0.10144 Eigenvalues --- 0.10321 0.10336 0.10353 0.10455 0.10597 Eigenvalues --- 0.10769 0.10798 0.10828 0.10887 0.11432 Eigenvalues --- 0.11769 0.11944 0.12196 0.12911 0.13580 Eigenvalues --- 0.14858 0.14993 0.15421 0.15657 0.15715 Eigenvalues --- 0.15817 0.15949 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16012 0.16030 0.16041 0.16080 0.16247 Eigenvalues --- 0.16413 0.16908 0.17110 0.17335 0.17846 Eigenvalues --- 0.18276 0.18467 0.19038 0.19211 0.19320 Eigenvalues --- 0.19503 0.19631 0.19725 0.20178 0.20397 Eigenvalues --- 0.20960 0.21199 0.23249 0.23456 0.23811 Eigenvalues --- 0.23840 0.24526 0.24724 0.24799 0.24864 Eigenvalues --- 0.24954 0.24983 0.24995 0.24999 0.25008 Eigenvalues --- 0.25032 0.25103 0.25221 0.25497 0.25716 Eigenvalues --- 0.25850 0.25964 0.26122 0.26250 0.26293 Eigenvalues --- 0.26563 0.26630 0.27118 0.27221 0.27525 Eigenvalues --- 0.29074 0.29216 0.29407 0.29971 0.30561 Eigenvalues --- 0.31041 0.31133 0.31269 0.31456 0.31503 Eigenvalues --- 0.31557 0.31590 0.31617 0.31674 0.31729 Eigenvalues --- 0.31803 0.31913 0.31915 0.31945 0.31978 Eigenvalues --- 0.32095 0.32223 0.32425 0.33287 0.33407 Eigenvalues --- 0.33678 0.33982 0.34207 0.34225 0.34236 Eigenvalues --- 0.34240 0.34243 0.34275 0.34343 0.34418 Eigenvalues --- 0.34452 0.34466 0.35078 0.38648 0.39057 Eigenvalues --- 0.39652 0.40152 0.40476 0.40770 0.40981 Eigenvalues --- 0.41122 0.41714 0.42582 0.42640 0.42864 Eigenvalues --- 0.43118 0.43285 0.43346 0.43410 0.43734 Eigenvalues --- 0.44145 0.44186 0.44281 0.44492 0.44693 Eigenvalues --- 0.45204 0.45612 0.45757 0.46545 0.47315 Eigenvalues --- 0.50869 0.52382 0.53140 0.53918 0.54519 Eigenvalues --- 0.55413 0.56549 0.57247 0.57740 0.57977 Eigenvalues --- 0.58029 0.58076 0.58126 0.58179 0.61010 Eigenvalues --- 0.74372 0.83083 0.96225 0.97478 0.98703 Eigenvalues --- 0.99086 2.50056 4.66992 RFO step: Lambda=-2.79237814D-03 EMin= 1.98549391D-03 Quartic linear search produced a step of -0.38030. Iteration 1 RMS(Cart)= 0.09825244 RMS(Int)= 0.00137504 Iteration 2 RMS(Cart)= 0.00353926 RMS(Int)= 0.00009677 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00009673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009673 ITry= 1 IFail=0 DXMaxC= 4.87D-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 2.54209 -0.00190 0.00006 -0.00058 -0.00052 2.54157 R2 2.58260 0.00433 0.00003 0.00153 0.00154 2.58415 R3 2.85399 -0.00032 0.00041 -0.00152 -0.00112 2.85288 R4 2.88396 0.00045 -0.00056 0.00048 -0.00009 2.88387 R5 2.06071 0.00070 -0.00004 0.00150 0.00146 2.06217 R6 2.71375 0.00499 -0.00007 0.00448 0.00440 2.71815 R7 2.66153 0.00269 0.00014 -0.00044 -0.00030 2.66123 R8 2.88678 0.00054 -0.00040 0.00096 0.00058 2.88736 R9 2.07638 0.00027 0.00008 0.00052 0.00061 2.07698 R10 2.66851 0.00091 0.00037 0.00162 0.00199 2.67050 R11 2.85555 -0.00226 -0.00007 -0.00226 -0.00231 2.85324 R12 2.07564 0.00019 0.00002 0.00041 0.00042 2.07607 R13 2.70202 -0.00017 -0.00035 0.00100 0.00064 2.70266 R14 2.03655 0.00048 -0.00036 0.00165 0.00129 2.03784 R15 2.71324 0.00404 -0.00098 0.00411 0.00313 2.71637 R16 1.83658 -0.00015 -0.00024 0.00049 0.00025 1.83683 R17 1.83419 -0.00041 -0.00003 -0.00047 -0.00050 1.83369 R18 2.52120 0.00196 -0.00019 0.00768 0.00749 2.52869 R19 2.30618 -0.00074 0.00022 -0.00174 -0.00152 2.30466 R20 2.70875 0.00096 0.00040 0.00113 0.00153 2.71028 R21 2.06856 -0.00071 -0.00012 -0.00239 -0.00251 2.06605 R22 2.05965 0.00006 0.00007 0.00019 0.00026 2.05992 R23 2.06436 0.00046 0.00027 0.00122 0.00149 2.06586 R24 2.91221 0.00321 0.00171 -0.00392 -0.00230 2.90991 R25 2.07262 0.00047 -0.00046 0.00170 0.00124 2.07387 R26 2.68456 0.00145 0.00013 -0.00125 -0.00128 2.68328 R27 2.89789 0.00095 0.00134 -0.00290 -0.00156 2.89633 R28 2.91697 -0.00109 -0.00458 0.00693 0.00232 2.91929 R29 2.06879 -0.00220 -0.00072 -0.00080 -0.00153 2.06726 R30 2.69999 0.00167 0.00011 -0.00142 -0.00139 2.69860 R31 2.64297 -0.00632 -0.00257 0.00432 0.00175 2.64472 R32 2.93383 -0.00034 0.00165 -0.00316 -0.00133 2.93250 R33 2.07680 0.00061 -0.00024 0.00167 0.00143 2.07822 R34 2.67167 0.00184 0.00040 0.00291 0.00331 2.67498 R35 2.89337 0.00125 0.00355 -0.00132 0.00238 2.89576 R36 2.07724 0.00036 -0.00011 0.00045 0.00034 2.07758 R37 2.68158 -0.00142 0.00015 -0.00172 -0.00157 2.68001 R38 2.06785 0.00007 0.00041 -0.00031 0.00010 2.06795 R39 5.31302 0.00129 -0.04365 0.11578 0.07214 5.38515 R40 2.73045 -0.00423 -0.00062 -0.00671 -0.00732 2.72313 R41 1.85399 -0.00045 -0.00037 -0.00056 -0.00092 1.85307 R42 1.83560 -0.00050 -0.00002 -0.00052 -0.00055 1.83505 R43 2.51646 -0.00022 0.00063 -0.00003 0.00060 2.51706 R44 2.29748 0.00086 -0.00020 0.00079 0.00058 2.29807 R45 2.73407 0.00035 0.00022 -0.00089 -0.00066 2.73340 R46 2.90564 -0.00071 0.00005 0.00198 0.00202 2.90766 R47 2.07709 0.00053 -0.00014 0.00206 0.00192 2.07901 R48 2.68142 -0.00059 -0.00092 0.00672 0.00579 2.68721 R49 2.88518 0.00035 0.00067 -0.00048 0.00019 2.88537 R50 2.89768 0.00157 0.00204 -0.00210 -0.00004 2.89765 R51 2.06319 0.00130 -0.00036 0.00434 0.00397 2.06717 R52 2.72758 -0.00062 -0.00073 0.00281 0.00210 2.72968 R53 2.62938 0.00073 -0.00008 0.00317 0.00309 2.63247 R54 2.94238 0.00049 0.00128 -0.00555 -0.00428 2.93810 R55 2.07918 0.00024 -0.00027 0.00063 0.00035 2.07953 R56 2.67852 0.00079 0.00011 0.00041 0.00052 2.67904 R57 2.91155 -0.00441 -0.00377 0.00098 -0.00282 2.90873 R58 2.07339 0.00033 0.00010 0.00020 0.00029 2.07368 R59 2.69980 -0.00022 -0.00035 0.00073 0.00039 2.70019 R60 2.05674 0.00121 -0.00021 0.00254 0.00232 2.05906 R61 2.72454 0.00081 -0.00059 -0.00015 -0.00074 2.72380 R62 1.84046 -0.00050 -0.00004 -0.00081 -0.00085 1.83962 R63 1.83552 -0.00091 -0.00011 -0.00059 -0.00069 1.83482 R64 2.55208 0.00022 -0.00014 0.00086 0.00072 2.55280 R65 2.28164 0.00027 -0.00003 -0.00008 -0.00012 2.28152 R66 2.74087 -0.00011 -0.00002 -0.00026 -0.00028 2.74059 R67 2.06252 -0.00013 0.00009 -0.00017 -0.00007 2.06244 R68 2.05936 0.00093 0.00020 0.00140 0.00160 2.06095 R69 2.06013 -0.00004 -0.00004 0.00005 0.00001 2.06014 R70 2.88704 0.00052 -0.00157 0.00528 0.00370 2.89074 R71 2.08011 0.00019 -0.00049 0.00151 0.00102 2.08113 R72 2.69297 -0.00017 0.00083 -0.00206 -0.00124 2.69173 R73 2.89048 0.00017 -0.00002 -0.00012 -0.00014 2.89034 R74 2.91181 -0.00031 -0.00073 0.00091 0.00018 2.91199 R75 2.06776 0.00033 -0.00002 0.00045 0.00042 2.06819 R76 2.67527 -0.00063 -0.00025 0.00146 0.00121 2.67648 R77 2.67498 -0.00013 -0.00001 -0.00186 -0.00187 2.67311 R78 2.91369 -0.00030 0.00026 -0.00283 -0.00258 2.91111 R79 2.06820 0.00045 0.00021 0.00062 0.00083 2.06903 R80 2.66668 0.00026 -0.00021 0.00064 0.00043 2.66711 R81 2.91766 0.00012 0.00143 -0.00728 -0.00585 2.91181 R82 2.06891 0.00031 0.00022 0.00078 0.00100 2.06991 R83 2.69106 -0.00059 0.00149 -0.00495 -0.00346 2.68760 R84 2.07004 0.00037 0.00024 0.00105 0.00129 2.07133 R85 1.83565 -0.00067 -0.00007 -0.00064 -0.00071 1.83494 R86 1.83958 -0.00045 -0.00001 -0.00067 -0.00069 1.83890 R87 1.85101 -0.00098 -0.00005 -0.00207 -0.00212 1.84889 R88 2.52320 -0.00004 0.00047 -0.00103 -0.00056 2.52264 R89 2.29310 0.00055 -0.00023 0.00081 0.00058 2.29368 R90 2.72535 -0.00010 0.00004 -0.00063 -0.00059 2.72476 R91 2.06477 0.00002 -0.00003 0.00017 0.00014 2.06490 R92 2.05862 0.00000 -0.00004 0.00007 0.00004 2.05865 R93 2.06506 -0.00003 -0.00001 0.00001 0.00001 2.06506 R94 2.06356 -0.00001 -0.00002 0.00017 0.00015 2.06370 R95 2.05740 0.00001 -0.00004 0.00020 0.00016 2.05756 R96 2.06444 -0.00009 0.00007 -0.00025 -0.00018 2.06425 A1 2.14108 0.00021 -0.00013 0.00238 0.00234 2.14343 A2 2.26768 -0.00448 0.00006 -0.00381 -0.00382 2.26386 A3 1.87337 0.00424 0.00021 0.00085 0.00100 1.87437 A4 1.92730 0.00072 0.00191 -0.00288 -0.00103 1.92627 A5 1.95365 -0.00265 -0.00368 0.00105 -0.00249 1.95116 A6 1.95076 -0.00885 0.00000 -0.02230 -0.02233 1.92842 A7 1.90304 0.00008 0.00440 -0.00129 0.00304 1.90609 A8 1.96878 0.00072 0.00003 0.00276 0.00261 1.97139 A9 1.75420 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0.00801 -0.00359 0.00440 0.80228 D166 2.92463 -0.00016 0.01056 -0.00152 0.00905 2.93368 D167 -1.26958 -0.00013 0.01061 -0.00913 0.00148 -1.26810 D168 -1.30631 -0.00131 0.00700 -0.02976 -0.02275 -1.32906 D169 0.72775 -0.00013 0.00592 -0.02747 -0.02155 0.70620 D170 2.83281 0.00029 0.00942 -0.02493 -0.01554 2.81728 D171 2.95228 -0.00098 0.00842 -0.03417 -0.02572 2.92656 D172 -1.29685 0.00020 0.00734 -0.03187 -0.02452 -1.32138 D173 0.80821 0.00062 0.01084 -0.02933 -0.01851 0.78970 D174 0.87539 -0.00061 0.00885 -0.03863 -0.02976 0.84563 D175 2.90945 0.00057 0.00777 -0.03634 -0.02857 2.88088 D176 -1.26868 0.00099 0.01127 -0.03380 -0.02255 -1.29123 D177 -1.19302 -0.00103 0.00433 -0.01095 -0.00661 -1.19963 D178 2.92466 -0.00002 0.00495 -0.00962 -0.00468 2.91998 D179 0.87220 0.00067 0.00705 -0.00850 -0.00144 0.87075 D180 2.68184 0.00002 -0.00531 -0.02539 -0.03067 2.65117 D181 -1.50579 -0.00034 -0.00789 -0.02481 -0.03273 -1.53851 D182 0.62476 -0.00027 -0.00629 -0.03050 -0.03678 0.58798 D183 2.93810 0.00204 0.01541 0.03000 0.04538 2.98348 D184 -0.10064 -0.00046 -0.00711 0.00119 -0.00589 -0.10654 D185 -0.91640 0.00046 -0.02374 0.03423 0.01049 -0.90591 D186 1.20419 0.00003 -0.02392 0.03106 0.00713 1.21132 D187 -2.99261 0.00010 -0.02349 0.03184 0.00835 -2.98426 D188 -3.07041 -0.00001 -0.00769 0.00786 0.00015 -3.07026 D189 1.08680 0.00038 -0.00538 0.01268 0.00730 1.09410 D190 -1.01861 0.00027 -0.00544 0.01031 0.00487 -1.01374 D191 1.11573 -0.00010 -0.00647 0.00309 -0.00339 1.11234 D192 -1.01024 0.00030 -0.00416 0.00791 0.00376 -1.00649 D193 -3.11565 0.00019 -0.00423 0.00554 0.00133 -3.11433 D194 -1.02302 -0.00057 -0.00484 -0.00080 -0.00564 -1.02867 D195 3.13419 -0.00017 -0.00252 0.00402 0.00150 3.13569 D196 1.02878 -0.00028 -0.00259 0.00166 -0.00093 1.02785 D197 1.05253 -0.00008 0.00471 -0.01344 -0.00873 1.04380 D198 -1.03294 -0.00009 0.00563 -0.01467 -0.00904 -1.04198 D199 -3.07503 -0.00064 0.00686 -0.01946 -0.01260 -3.08763 D200 2.71157 -0.00001 0.06912 -0.08699 -0.01786 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0.00779 0.00781 -2.92125 D219 -0.83720 -0.00011 -0.00064 0.00894 0.00831 -0.82890 D220 1.20098 0.00019 0.00059 0.00793 0.00852 1.20950 D221 -0.89166 -0.00011 0.00184 -0.00960 -0.00776 -0.89942 D222 1.16371 -0.00019 0.00183 -0.00726 -0.00543 1.15828 D223 -3.08615 -0.00033 0.00236 -0.00397 -0.00160 -3.08775 D224 1.16140 -0.00005 0.00153 -0.00884 -0.00731 1.15409 D225 -3.06641 -0.00013 0.00151 -0.00649 -0.00498 -3.07140 D226 -1.03309 -0.00026 0.00205 -0.00320 -0.00115 -1.03424 D227 -3.06405 0.00010 0.00176 -0.00881 -0.00705 -3.07110 D228 -1.00868 0.00002 0.00174 -0.00646 -0.00472 -1.01340 D229 1.02465 -0.00011 0.00228 -0.00318 -0.00089 1.02375 D230 -0.81616 -0.00001 -0.00206 -0.00873 -0.01079 -0.82696 D231 1.35274 -0.00018 -0.00116 -0.01248 -0.01364 1.33909 D232 -2.85509 -0.00007 -0.00154 -0.01049 -0.01203 -2.86713 D233 -1.12301 -0.00005 0.00279 -0.00120 0.00159 -1.12141 D234 0.94153 0.00005 0.00032 0.00616 0.00649 0.94802 D235 3.04036 0.00002 0.00024 0.00774 0.00798 3.04834 D236 3.08993 0.00002 0.00285 -0.00187 0.00097 3.09090 D237 -1.12872 0.00012 0.00038 0.00549 0.00587 -1.12286 D238 0.97011 0.00009 0.00029 0.00706 0.00736 0.97747 D239 1.07003 -0.00010 0.00124 -0.00181 -0.00058 1.06945 D240 3.13456 0.00000 -0.00123 0.00555 0.00432 3.13888 D241 -1.04979 -0.00003 -0.00132 0.00713 0.00581 -1.04398 D242 0.98718 0.00043 0.00307 -0.00862 -0.00555 0.98163 D243 -1.18297 0.00016 0.00419 -0.00876 -0.00457 -1.18754 D244 3.05749 0.00018 0.00311 -0.00793 -0.00481 3.05267 D245 3.10136 -0.00005 0.00444 -0.00718 -0.00274 3.09862 D246 0.01726 -0.00014 0.00330 -0.01011 -0.00682 0.01043 D247 1.05237 0.00002 -0.00091 0.00168 0.00077 1.05314 D248 3.13793 0.00002 -0.00095 0.00168 0.00073 3.13867 D249 -1.05666 0.00001 -0.00100 0.00161 0.00062 -1.05604 Item Value Threshold Converged? Maximum Force 0.010772 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.486824 0.001800 NO RMS Displacement 0.098965 0.001200 NO Predicted change in Energy=-2.200953D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:44:43 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127159 -0.381940 2.369708 2 6 0 -4.078890 -0.623324 0.157284 3 6 0 -5.446667 -0.371703 0.785610 4 6 0 -5.517601 -1.059460 2.148148 5 6 0 -4.271110 -0.781246 2.953483 6 1 0 -6.204326 -0.820380 0.127854 7 1 0 -6.388669 -0.651916 2.679264 8 1 0 -4.336876 -0.909446 4.022193 9 1 0 -3.955802 -1.682899 -0.072905 10 8 0 -3.008818 -0.198931 1.019715 11 8 0 -3.891103 0.207687 -0.964039 12 8 0 -5.659009 1.009950 0.992945 13 1 0 -5.375036 1.462912 0.181168 14 8 0 -5.681685 -2.454539 1.879329 15 1 0 -5.739218 -2.928948 2.723841 16 6 0 -1.812450 0.016020 2.996041 17 8 0 -1.515399 -0.169117 4.287576 18 8 0 -0.962225 0.551615 2.304941 19 6 0 -2.381903 -0.622364 5.336727 20 1 0 -2.719364 -1.647295 5.160791 21 1 0 -1.764377 -0.595666 6.234603 22 1 0 -3.232398 0.052681 5.463479 23 6 0 -2.774145 0.680545 -2.980959 24 6 0 -1.270017 -0.788068 -1.718845 25 6 0 -2.020753 -2.043939 -2.214492 26 6 0 -3.467486 -1.674313 -2.636936 27 6 0 -3.843819 -0.219750 -2.335644 28 1 0 -2.812500 0.552425 -4.070222 29 1 0 -2.072761 -2.721792 -1.350052 30 1 0 -3.470637 -1.742400 -3.734230 31 1 0 -4.814356 -0.010517 -2.795859 32 1 0 -1.620501 -0.591539 -0.701371 33 8 0 -1.465815 0.378142 -2.519410 34 8 0 0.112483 -0.929114 -1.553126 35 8 0 -1.419070 -2.687880 -3.322220 36 1 0 -0.599219 -3.125016 -3.008636 37 8 0 -4.465872 -2.516340 -2.084203 38 1 0 -4.376148 -3.398898 -2.479189 39 6 0 -3.054877 2.152794 -2.660416 40 8 0 -4.146535 2.564161 -3.303229 41 8 0 -2.361878 2.855518 -1.949930 42 6 0 1.903705 0.230122 -2.704556 43 6 0 2.715839 -0.670063 -0.574022 44 6 0 3.041675 -1.909671 -1.415700 45 6 0 1.931350 -2.221517 -2.458416 46 6 0 1.001302 -1.015972 -2.684050 47 1 0 2.723296 0.032002 -3.411228 48 1 0 3.129483 -2.754843 -0.716456 49 1 0 2.451227 -2.424326 -3.403278 50 1 0 0.446373 -1.107757 -3.617258 51 1 0 1.848626 -0.869610 0.062165 52 8 0 2.439003 0.474881 -1.410081 53 8 0 3.826677 -0.349040 0.202864 54 8 0 4.239379 -1.706870 -2.146598 55 1 0 4.888963 -1.326928 -1.529060 56 8 0 1.114484 -3.333274 -2.086364 57 1 0 1.651144 -4.140849 -2.136928 58 6 0 1.218606 1.478664 -3.255115 59 8 0 1.218884 2.513796 -2.387135 60 8 0 0.778823 1.524287 -4.378570 61 6 0 0.766118 3.777773 -2.935413 62 1 0 1.315366 4.003342 -3.851161 63 1 0 -0.303643 3.734201 -3.143119 64 1 0 0.983807 4.518418 -2.165640 65 6 0 4.771449 -0.225353 2.396098 66 6 0 5.882422 1.828049 1.948754 67 6 0 4.709171 2.367128 1.107663 68 6 0 3.395368 1.685511 1.534786 69 6 0 3.570027 0.154593 1.528772 70 1 0 4.560430 0.086728 3.430942 71 1 0 4.904570 2.114559 0.060382 72 1 0 3.152982 1.989787 2.558725 73 1 0 2.668811 -0.329274 1.922621 74 1 0 6.836557 2.158663 1.526719 75 8 0 5.958680 0.413821 1.936901 76 8 0 5.692075 2.343274 3.252313 77 1 0 6.504439 2.198719 3.764200 78 8 0 4.652718 3.775682 1.176676 79 1 0 4.734024 4.008606 2.117985 80 8 0 2.291335 2.098488 0.739004 81 1 0 2.528613 1.907869 -0.190843 82 6 0 4.971817 -1.741466 2.421261 83 8 0 6.239031 -2.078506 2.671440 84 8 0 4.057671 -2.528200 2.284834 85 6 0 6.501919 -3.492990 2.767043 86 1 0 6.246681 -3.991021 1.828527 87 1 0 7.569362 -3.576092 2.968125 88 1 0 5.919132 -3.934625 3.579134 89 6 0 -4.531428 3.945316 -3.112177 90 1 0 -3.736089 4.607138 -3.461510 91 1 0 -5.432415 4.078115 -3.708920 92 1 0 -4.732399 4.137695 -2.055842 93 19 0 -0.341521 1.845435 0.037660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0708326 0.0368136 0.0331238 Leave Link 202 at Thu Oct 23 13:44:43 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9243.8969613781 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= 93 NActive= 93 NUniq= 93 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 Oct 23 13:44:43 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= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 849 849 849 849 849 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:44:46 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:44:46 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.024133 -0.008112 0.010193 Rot= 0.999999 -0.001051 -0.000505 -0.000269 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86405430991 Leave Link 401 at Thu Oct 23 13:45:06 2014, MaxMem= 1048576000 cpu: 156.5 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 740000000 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= -3496.05575157156 DIIS: error= 2.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05575157156 IErMin= 1 ErrMin= 2.65D-03 ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.89D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 GapD= 0.907 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.77D-04 MaxDP=1.51D-02 OVMax= 2.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.77D-04 CP: 1.00D+00 E= -3496.08977671053 Delta-E= -0.034025138966 Rises=F Damp=F DIIS: error= 6.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08977671053 IErMin= 2 ErrMin= 6.18D-04 ErrMax= 6.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-04 BMatP= 1.89D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 Coeff-Com: -0.174D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.173D-01 0.102D+01 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.99D-05 MaxDP=1.05D-02 DE=-3.40D-02 OVMax= 1.47D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.97D-05 CP: 9.99D-01 1.02D+00 E= -3496.08873796800 Delta-E= 0.001038742528 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08977671053 IErMin= 2 ErrMin= 6.18D-04 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-03 BMatP= 7.62D-04 IDIUse=3 WtCom= 2.05D-01 WtEn= 7.95D-01 Coeff-Com: -0.471D-01 0.686D+00 0.361D+00 Coeff-En: 0.000D+00 0.693D+00 0.307D+00 Coeff: -0.967D-02 0.691D+00 0.318D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=7.62D-03 DE= 1.04D-03 OVMax= 1.05D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 1.05D+00 4.76D-01 E= -3496.09057293662 Delta-E= -0.001834968620 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09057293662 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 7.62D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.226D-01 0.264D+00 0.134D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.226D-01 0.264D+00 0.134D+00 0.625D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.97D-06 MaxDP=7.75D-04 DE=-1.83D-03 OVMax= 1.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.65D-06 CP: 9.99D-01 1.06D+00 4.42D-01 7.03D-01 E= -3496.09059117070 Delta-E= -0.000018234075 Rises=F Damp=F DIIS: error= 7.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09059117070 IErMin= 5 ErrMin= 7.65D-05 ErrMax= 7.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 3.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-02 0.635D-01 0.291D-01 0.383D+00 0.531D+00 Coeff: -0.686D-02 0.635D-01 0.291D-01 0.383D+00 0.531D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=3.55D-04 DE=-1.82D-05 OVMax= 5.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 9.99D-01 1.06D+00 4.47D-01 8.12D-01 6.81D-01 E= -3496.09059953634 Delta-E= -0.000008365643 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09059953634 IErMin= 6 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02 0.792D-02 0.281D-02 0.140D+00 0.269D+00 0.582D+00 Coeff: -0.143D-02 0.792D-02 0.281D-02 0.140D+00 0.269D+00 0.582D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.37D-04 DE=-8.37D-06 OVMax= 2.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.17D-07 CP: 9.99D-01 1.06D+00 4.50D-01 8.20D-01 7.17D-01 CP: 6.60D-01 E= -3496.09059994546 Delta-E= -0.000000409123 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09059994546 IErMin= 7 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 6.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-04-0.478D-02-0.255D-02 0.338D-01 0.962D-01 0.385D+00 Coeff-Com: 0.492D+00 Coeff: 0.836D-04-0.478D-02-0.255D-02 0.338D-01 0.962D-01 0.385D+00 Coeff: 0.492D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=6.85D-05 DE=-4.09D-07 OVMax= 1.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 9.99D-01 1.06D+00 4.50D-01 8.25D-01 7.23D-01 CP: 7.35D-01 5.78D-01 E= -3496.09060008257 Delta-E= -0.000000137106 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09060008257 IErMin= 8 ErrMin= 3.91D-06 ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.436D-02-0.208D-02 0.191D-02 0.233D-01 0.164D+00 Coeff-Com: 0.309D+00 0.509D+00 Coeff: 0.261D-03-0.436D-02-0.208D-02 0.191D-02 0.233D-01 0.164D+00 Coeff: 0.309D+00 0.509D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.53D-05 DE=-1.37D-07 OVMax= 2.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 9.99D-01 1.06D+00 4.50D-01 8.25D-01 7.26D-01 CP: 7.47D-01 6.37D-01 6.43D-01 E= -3496.09060009960 Delta-E= -0.000000017035 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09060009960 IErMin= 9 ErrMin= 5.19D-07 ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.143D-02-0.657D-03-0.238D-02 0.655D-03 0.344D-01 Coeff-Com: 0.871D-01 0.232D+00 0.651D+00 Coeff: 0.104D-03-0.143D-02-0.657D-03-0.238D-02 0.655D-03 0.344D-01 Coeff: 0.871D-01 0.232D+00 0.651D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=3.73D-06 DE=-1.70D-08 OVMax= 6.45D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 9.99D-01 1.06D+00 4.50D-01 8.25D-01 7.27D-01 CP: 7.52D-01 6.46D-01 6.93D-01 8.04D-01 E= -3496.09060010064 Delta-E= -0.000000001037 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09060010064 IErMin=10 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-04-0.230D-03-0.988D-04-0.134D-02-0.218D-02-0.215D-03 Coeff-Com: 0.105D-01 0.624D-01 0.333D+00 0.598D+00 Coeff: 0.233D-04-0.230D-03-0.988D-04-0.134D-02-0.218D-02-0.215D-03 Coeff: 0.105D-01 0.624D-01 0.333D+00 0.598D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.80D-06 DE=-1.04D-09 OVMax= 3.85D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 9.99D-01 1.06D+00 4.50D-01 8.25D-01 7.27D-01 CP: 7.51D-01 6.49D-01 7.03D-01 8.56D-01 7.37D-01 E= -3496.09060010047 Delta-E= 0.000000000169 Rises=F Damp=F DIIS: error= 8.30D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09060010064 IErMin=11 ErrMin= 8.30D-08 ErrMax= 8.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-06 0.438D-04 0.221D-04-0.479D-03-0.135D-02-0.437D-02 Coeff-Com: -0.481D-02 0.756D-02 0.112D+00 0.341D+00 0.550D+00 Coeff: 0.851D-06 0.438D-04 0.221D-04-0.479D-03-0.135D-02-0.437D-02 Coeff: -0.481D-02 0.756D-02 0.112D+00 0.341D+00 0.550D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.30D-09 MaxDP=7.27D-07 DE= 1.69D-10 OVMax= 1.42D-06 SCF Done: E(RB3LYP) = -3496.09060010 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0075 KE= 3.470030994968D+03 PE=-2.666048487722D+04 EE= 1.045046632077D+04 Leave Link 502 at Thu Oct 23 13:50:36 2014, MaxMem= 1048576000 cpu: 2632.1 (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 Oct 23 13:50:37 2014, MaxMem= 1048576000 cpu: 5.4 (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 Oct 23 13:50:37 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 Oct 23 13:52:08 2014, MaxMem= 1048576000 cpu: 722.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.31408329D+00-4.96845243D-01 1.39616093D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096526 -0.000279972 -0.000209017 2 6 0.001117167 -0.001294786 -0.000746119 3 6 0.000528310 0.001362815 -0.000317666 4 6 -0.000453724 0.000044450 -0.000225163 5 6 -0.000084332 -0.000771079 0.000077580 6 1 -0.000411814 0.000385629 -0.000050594 7 1 -0.000160186 -0.000268630 0.000071533 8 1 -0.000124325 -0.000096153 -0.000761883 9 1 -0.000331260 0.000179006 -0.000527182 10 8 -0.000310701 -0.000603859 0.000560104 11 8 -0.003889648 0.001431398 0.000448967 12 8 -0.000037721 0.000495934 0.000525991 13 1 -0.000222626 -0.000837221 0.000034393 14 8 0.000593520 0.000526304 0.000212176 15 1 -0.000288508 0.000125008 -0.000231150 16 6 -0.002583375 0.002850129 0.002814725 17 8 -0.000190633 0.000786890 -0.000679586 18 8 0.001953281 -0.000494664 -0.002169032 19 6 0.000806526 -0.001137400 0.000321369 20 1 0.000078481 -0.000144601 -0.000214137 21 1 0.000080166 -0.000089041 0.000005653 22 1 0.000409060 0.000256288 0.000206989 23 6 0.000329459 -0.000931370 0.003559007 24 6 0.000892708 -0.000017603 0.002437726 25 6 0.001562039 0.000575443 -0.001440139 26 6 0.000031824 -0.000059307 0.000552791 27 6 0.001634673 -0.001257609 -0.000647829 28 1 -0.000281790 0.000433888 0.000019686 29 1 0.000274828 -0.000241230 -0.000114675 30 1 -0.000403383 -0.000098119 -0.000241226 31 1 -0.000454329 -0.000533057 0.000078226 32 1 0.000422675 -0.001047856 -0.000608254 33 8 0.000824534 -0.000291314 -0.002568035 34 8 0.000245970 0.001437011 0.000290025 35 8 0.001117015 -0.000421539 0.000889141 36 1 -0.000690639 0.000495720 0.001412141 37 8 0.000034011 -0.000623797 -0.000441454 38 1 0.000247924 0.000183928 0.000174188 39 6 0.004228961 0.001522073 -0.002618081 40 8 -0.001315357 0.000048693 0.000460303 41 8 -0.000388251 -0.000821440 0.002691183 42 6 0.001103183 0.000213204 -0.001376833 43 6 0.000351633 -0.001011741 -0.001127619 44 6 -0.000369072 -0.000028130 -0.000315667 45 6 -0.000541823 -0.001429354 0.000181675 46 6 -0.000590146 -0.000065334 0.000687182 47 1 0.000004700 -0.000646986 0.000370898 48 1 0.000308983 -0.000100545 0.000035329 49 1 0.000195767 0.000028204 -0.000307101 50 1 -0.000333987 0.000268431 -0.000205261 51 1 -0.000458076 0.000493243 -0.000147243 52 8 -0.000980149 -0.000695639 0.001922427 53 8 0.000199255 0.000792144 0.000063160 54 8 0.000068060 0.000160701 0.000243202 55 1 -0.000133442 -0.000160893 -0.000031266 56 8 -0.001563322 0.001092439 -0.001422670 57 1 0.000061573 0.000419417 -0.000275257 58 6 -0.001309519 -0.000509686 0.000184796 59 8 -0.000228265 0.000393387 -0.000373803 60 8 0.000927608 0.000350820 0.000263993 61 6 0.000093242 0.000412577 -0.000559243 62 1 0.000029422 -0.000127612 0.000030862 63 1 -0.000078153 -0.000113164 0.000253444 64 1 0.000045601 0.000000605 0.000025449 65 6 0.000773961 0.000203687 -0.000867758 66 6 -0.000055517 -0.001324463 -0.000070924 67 6 0.000144988 0.000614768 0.000247408 68 6 0.000677152 -0.000263716 0.001923747 69 6 -0.000690028 0.000046895 0.000930934 70 1 -0.000422760 -0.000220781 -0.000155925 71 1 0.000142879 -0.000091269 -0.000146591 72 1 0.000048958 -0.000014725 0.000056322 73 1 0.000237471 0.000172397 0.000286118 74 1 0.000089286 0.000267346 0.000117487 75 8 -0.000527417 0.000615356 -0.000029750 76 8 0.000023449 0.000285660 0.000294819 77 1 -0.000177422 0.000073996 -0.000245955 78 8 -0.000009873 -0.000257173 0.000075142 79 1 0.000033615 -0.000150445 -0.000093910 80 8 0.000756530 0.000208602 -0.001881286 81 1 -0.001344371 0.000472780 -0.000877494 82 6 0.001544529 -0.000052259 0.000388085 83 8 -0.000555292 0.000264815 -0.000235088 84 8 -0.000642260 -0.000111132 -0.000153469 85 6 0.000024920 -0.000557451 0.000029642 86 1 -0.000041468 0.000047195 0.000013482 87 1 -0.000011234 0.000190803 -0.000001246 88 1 -0.000055360 0.000088936 -0.000058763 89 6 -0.000120906 0.000228210 -0.000026885 90 1 0.000042376 -0.000082451 0.000057466 91 1 -0.000043782 -0.000088034 0.000061573 92 1 0.000017267 0.000095085 -0.000029035 93 19 -0.001549822 -0.001177682 -0.000761275 ------------------------------------------------------------------- Cartesian Forces: Max 0.004228961 RMS 0.000848970 Leave Link 716 at Thu Oct 23 13:52:08 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 0.006722006 RMS 0.000924649 Search for a local minimum. Step number 23 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92465D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 DE= -8.63D-04 DEPred=-2.20D-03 R= 3.92D-01 Trust test= 3.92D-01 RLast= 3.57D-01 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00306 0.00317 0.00335 0.00399 Eigenvalues --- 0.00497 0.00507 0.00583 0.00653 0.00672 Eigenvalues --- 0.00741 0.00824 0.00833 0.00865 0.00963 Eigenvalues --- 0.01032 0.01092 0.01233 0.01312 0.01432 Eigenvalues --- 0.01464 0.01475 0.01495 0.01499 0.01499 Eigenvalues --- 0.01510 0.01534 0.01551 0.01568 0.01594 Eigenvalues --- 0.01607 0.01649 0.01683 0.01699 0.01709 Eigenvalues --- 0.01816 0.01998 0.02086 0.02106 0.02223 Eigenvalues --- 0.02245 0.02289 0.02508 0.02620 0.02765 Eigenvalues --- 0.02855 0.03060 0.03284 0.03384 0.03505 Eigenvalues --- 0.03772 0.03804 0.04341 0.04352 0.04460 Eigenvalues --- 0.04498 0.04539 0.04615 0.04724 0.04804 Eigenvalues --- 0.04855 0.04913 0.04933 0.05082 0.05117 Eigenvalues --- 0.05203 0.05317 0.05389 0.05425 0.05548 Eigenvalues --- 0.05599 0.05724 0.05840 0.05905 0.06121 Eigenvalues --- 0.06157 0.06229 0.06505 0.06520 0.06601 Eigenvalues --- 0.06743 0.06886 0.06916 0.07004 0.07048 Eigenvalues --- 0.07089 0.07145 0.07177 0.07245 0.07537 Eigenvalues --- 0.07621 0.07735 0.08080 0.08100 0.08553 Eigenvalues --- 0.08995 0.09213 0.09689 0.09786 0.10113 Eigenvalues --- 0.10287 0.10319 0.10353 0.10398 0.10752 Eigenvalues --- 0.10770 0.10797 0.10808 0.10864 0.11235 Eigenvalues --- 0.11746 0.11928 0.12225 0.13358 0.13562 Eigenvalues --- 0.14809 0.15066 0.15302 0.15640 0.15716 Eigenvalues --- 0.15779 0.15937 0.15991 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16005 Eigenvalues --- 0.16013 0.16024 0.16045 0.16100 0.16326 Eigenvalues --- 0.16565 0.17034 0.17232 0.17412 0.17785 Eigenvalues --- 0.18229 0.18451 0.19018 0.19217 0.19366 Eigenvalues --- 0.19628 0.19645 0.19732 0.20215 0.20323 Eigenvalues --- 0.20760 0.21192 0.23083 0.23451 0.23724 Eigenvalues --- 0.23905 0.24522 0.24692 0.24817 0.24840 Eigenvalues --- 0.24952 0.24982 0.24991 0.25000 0.25006 Eigenvalues --- 0.25093 0.25102 0.25230 0.25507 0.25744 Eigenvalues --- 0.25928 0.26087 0.26125 0.26281 0.26367 Eigenvalues --- 0.26606 0.26636 0.27144 0.27252 0.27391 Eigenvalues --- 0.29075 0.29197 0.29422 0.29871 0.30626 Eigenvalues --- 0.30903 0.31113 0.31204 0.31426 0.31467 Eigenvalues --- 0.31508 0.31576 0.31595 0.31618 0.31686 Eigenvalues --- 0.31730 0.31841 0.31915 0.31943 0.31975 Eigenvalues --- 0.32074 0.32096 0.32224 0.32656 0.33448 Eigenvalues --- 0.33685 0.33895 0.33989 0.34219 0.34226 Eigenvalues --- 0.34238 0.34241 0.34246 0.34339 0.34416 Eigenvalues --- 0.34451 0.34463 0.35923 0.38510 0.38895 Eigenvalues --- 0.39613 0.40150 0.40243 0.40781 0.41022 Eigenvalues --- 0.41094 0.41701 0.42165 0.42599 0.42864 Eigenvalues --- 0.43106 0.43242 0.43347 0.43390 0.43719 Eigenvalues --- 0.44131 0.44191 0.44278 0.44401 0.44958 Eigenvalues --- 0.45377 0.45605 0.45761 0.46394 0.47291 Eigenvalues --- 0.50830 0.52377 0.53070 0.53647 0.54429 Eigenvalues --- 0.55405 0.56550 0.57256 0.57739 0.57981 Eigenvalues --- 0.58027 0.58074 0.58126 0.58179 0.60544 Eigenvalues --- 0.72856 0.79950 0.96083 0.97469 0.98710 Eigenvalues --- 0.99074 2.51299 4.65884 RFO step: Lambda=-3.16779723D-03 EMin= 2.02287638D-03 Quartic linear search produced a step of -0.37247. Iteration 1 RMS(Cart)= 0.13208127 RMS(Int)= 0.00157772 Iteration 2 RMS(Cart)= 0.00527131 RMS(Int)= 0.00013045 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00013043 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013043 ITry= 1 IFail=0 DXMaxC= 6.81D-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 2.54157 0.00048 0.00019 0.00061 0.00079 2.54236 R2 2.58415 -0.00152 -0.00058 -0.00032 -0.00090 2.58325 R3 2.85288 0.00113 0.00042 0.00341 0.00383 2.85670 R4 2.88387 0.00015 0.00003 -0.00172 -0.00166 2.88221 R5 2.06217 -0.00010 -0.00054 0.00067 0.00012 2.06230 R6 2.71815 -0.00093 -0.00164 0.00260 0.00096 2.71912 R7 2.66123 -0.00169 0.00011 -0.00244 -0.00233 2.65891 R8 2.88736 0.00050 -0.00022 0.00247 0.00224 2.88960 R9 2.07698 0.00016 -0.00023 0.00091 0.00068 2.07766 R10 2.67050 -0.00022 -0.00074 0.00134 0.00060 2.67109 R11 2.85324 0.00113 0.00086 0.00058 0.00144 2.85468 R12 2.07607 0.00006 -0.00016 0.00031 0.00015 2.07622 R13 2.70266 -0.00066 -0.00024 -0.00044 -0.00068 2.70198 R14 2.03784 -0.00074 -0.00048 -0.00113 -0.00161 2.03623 R15 2.71637 0.00000 -0.00116 0.00313 0.00197 2.71834 R16 1.83683 -0.00048 -0.00009 -0.00056 -0.00065 1.83618 R17 1.83369 -0.00025 0.00019 -0.00073 -0.00054 1.83315 R18 2.52869 -0.00004 -0.00279 0.00417 0.00138 2.53007 R19 2.30466 0.00237 0.00057 0.00123 0.00179 2.30646 R20 2.71028 -0.00024 -0.00057 0.00102 0.00045 2.71073 R21 2.06605 0.00015 0.00094 -0.00152 -0.00058 2.06547 R22 2.05992 0.00005 -0.00010 0.00026 0.00016 2.06007 R23 2.06586 -0.00013 -0.00056 0.00039 -0.00016 2.06569 R24 2.90991 0.00103 0.00086 0.00250 0.00324 2.91315 R25 2.07387 -0.00006 -0.00046 0.00097 0.00051 2.07438 R26 2.68328 -0.00185 0.00048 -0.00279 -0.00231 2.68097 R27 2.89633 0.00053 0.00058 0.00222 0.00281 2.89913 R28 2.91929 -0.00197 -0.00087 -0.00560 -0.00642 2.91288 R29 2.06726 -0.00131 0.00057 -0.00243 -0.00186 2.06540 R30 2.69860 -0.00101 0.00052 0.00126 0.00189 2.70048 R31 2.64472 -0.00337 -0.00065 -0.00588 -0.00653 2.63819 R32 2.93250 0.00095 0.00050 -0.00260 -0.00210 2.93040 R33 2.07822 0.00005 -0.00053 0.00157 0.00104 2.07927 R34 2.67498 -0.00165 -0.00123 0.00016 -0.00107 2.67390 R35 2.89576 0.00154 -0.00089 0.00861 0.00769 2.90345 R36 2.07758 0.00025 -0.00013 0.00100 0.00087 2.07845 R37 2.68001 -0.00004 0.00058 -0.00272 -0.00213 2.67788 R38 2.06795 0.00027 -0.00004 0.00074 0.00071 2.06866 R39 5.38515 -0.00190 -0.02687 -0.04580 -0.07267 5.31248 R40 2.72313 -0.00022 0.00273 -0.00779 -0.00506 2.71807 R41 1.85307 -0.00034 0.00034 -0.00172 -0.00137 1.85169 R42 1.83505 -0.00021 0.00020 -0.00076 -0.00056 1.83449 R43 2.51706 0.00098 -0.00022 0.00089 0.00067 2.51773 R44 2.29807 0.00087 -0.00022 0.00086 0.00064 2.29871 R45 2.73340 0.00017 0.00025 0.00095 0.00120 2.73460 R46 2.90766 -0.00041 -0.00075 -0.00422 -0.00494 2.90272 R47 2.07901 -0.00012 -0.00072 0.00127 0.00056 2.07957 R48 2.68721 -0.00036 -0.00216 0.00287 0.00072 2.68793 R49 2.88537 0.00063 -0.00007 0.00185 0.00179 2.88715 R50 2.89765 0.00063 0.00001 0.00455 0.00454 2.90219 R51 2.06717 0.00019 -0.00148 0.00422 0.00274 2.06991 R52 2.72968 -0.00134 -0.00078 0.00069 -0.00012 2.72956 R53 2.63247 0.00023 -0.00115 0.00148 0.00033 2.63280 R54 2.93810 0.00002 0.00159 -0.00110 0.00048 2.93859 R55 2.07953 0.00012 -0.00013 0.00045 0.00032 2.07985 R56 2.67904 -0.00016 -0.00019 0.00132 0.00112 2.68016 R57 2.90873 -0.00193 0.00105 -0.01048 -0.00940 2.89933 R58 2.07368 0.00035 -0.00011 0.00098 0.00087 2.07456 R59 2.70019 -0.00076 -0.00014 -0.00272 -0.00286 2.69733 R60 2.05906 0.00032 -0.00086 0.00309 0.00222 2.06128 R61 2.72380 -0.00018 0.00028 -0.00006 0.00021 2.72401 R62 1.83962 -0.00017 0.00031 -0.00077 -0.00045 1.83916 R63 1.83482 -0.00030 0.00026 -0.00119 -0.00093 1.83389 R64 2.55280 0.00003 -0.00027 -0.00006 -0.00033 2.55247 R65 2.28152 -0.00057 0.00004 -0.00052 -0.00047 2.28105 R66 2.74059 0.00022 0.00010 0.00085 0.00095 2.74154 R67 2.06244 -0.00004 0.00003 -0.00039 -0.00037 2.06208 R68 2.06095 0.00003 -0.00059 0.00193 0.00134 2.06229 R69 2.06014 0.00003 0.00000 -0.00017 -0.00017 2.05997 R70 2.89074 -0.00038 -0.00138 0.00253 0.00115 2.89189 R71 2.08113 -0.00013 -0.00038 0.00019 -0.00019 2.08094 R72 2.69173 -0.00041 0.00046 -0.00098 -0.00052 2.69121 R73 2.89034 0.00014 0.00005 0.00124 0.00129 2.89163 R74 2.91199 -0.00013 -0.00007 -0.00173 -0.00179 2.91020 R75 2.06819 0.00011 -0.00016 0.00062 0.00046 2.06864 R76 2.67648 -0.00058 -0.00045 -0.00146 -0.00191 2.67457 R77 2.67311 0.00020 0.00069 -0.00002 0.00068 2.67379 R78 2.91111 0.00010 0.00096 -0.00157 -0.00061 2.91049 R79 2.06903 0.00019 -0.00031 0.00133 0.00103 2.07006 R80 2.66711 -0.00040 -0.00016 -0.00027 -0.00043 2.66668 R81 2.91181 0.00039 0.00218 -0.00557 -0.00339 2.90842 R82 2.06991 0.00004 -0.00037 0.00044 0.00006 2.06997 R83 2.68760 0.00220 0.00129 0.00012 0.00141 2.68901 R84 2.07133 -0.00017 -0.00048 0.00078 0.00030 2.07163 R85 1.83494 -0.00029 0.00026 -0.00097 -0.00070 1.83424 R86 1.83890 -0.00012 0.00026 -0.00059 -0.00033 1.83856 R87 1.84889 0.00042 0.00079 -0.00114 -0.00035 1.84855 R88 2.52264 -0.00066 0.00021 -0.00149 -0.00128 2.52135 R89 2.29368 0.00057 -0.00022 0.00087 0.00065 2.29433 R90 2.72476 0.00020 0.00022 0.00066 0.00088 2.72564 R91 2.06490 -0.00003 -0.00005 -0.00004 -0.00009 2.06481 R92 2.05865 -0.00002 -0.00001 -0.00012 -0.00013 2.05852 R93 2.06506 -0.00005 0.00000 -0.00021 -0.00021 2.06485 R94 2.06370 -0.00004 -0.00005 -0.00012 -0.00018 2.06353 R95 2.05756 -0.00001 -0.00006 0.00001 -0.00005 2.05751 R96 2.06425 -0.00002 0.00007 -0.00033 -0.00027 2.06399 A1 2.14343 -0.00088 -0.00087 -0.00349 -0.00443 2.13900 A2 2.26386 0.00438 0.00142 0.01349 0.01496 2.27882 A3 1.87437 -0.00348 -0.00037 -0.01020 -0.01053 1.86384 A4 1.92627 0.00015 0.00038 0.00184 0.00228 1.92855 A5 1.95116 -0.00057 0.00093 -0.01315 -0.01232 1.93884 A6 1.92842 0.00182 0.00832 -0.01707 -0.00878 1.91964 A7 1.90609 0.00077 -0.00113 0.01554 0.01443 1.92052 A8 1.97139 -0.00035 -0.00097 0.00563 0.00472 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2.98348 -0.00039 -0.01690 0.02950 0.01262 2.99610 D184 -0.10654 0.00033 0.00219 0.01842 0.02059 -0.08594 D185 -0.90591 0.00017 -0.00391 0.01493 0.01103 -0.89489 D186 1.21132 0.00023 -0.00266 0.01197 0.00931 1.22064 D187 -2.98426 0.00012 -0.00311 0.01145 0.00834 -2.97592 D188 -3.07026 -0.00009 -0.00006 0.00159 0.00153 -3.06872 D189 1.09410 0.00049 -0.00272 0.01169 0.00897 1.10307 D190 -1.01374 0.00006 -0.00181 0.00840 0.00658 -1.00716 D191 1.11234 -0.00011 0.00126 -0.00303 -0.00177 1.11057 D192 -1.00649 0.00047 -0.00140 0.00707 0.00567 -1.00082 D193 -3.11433 0.00004 -0.00049 0.00378 0.00328 -3.11104 D194 -1.02867 -0.00023 0.00210 -0.00663 -0.00453 -1.03319 D195 3.13569 0.00035 -0.00056 0.00347 0.00291 3.13860 D196 1.02785 -0.00009 0.00034 0.00018 0.00052 1.02837 D197 1.04380 -0.00017 0.00325 -0.00579 -0.00254 1.04126 D198 -1.04198 0.00001 0.00337 -0.00513 -0.00176 -1.04374 D199 -3.08763 -0.00020 0.00469 -0.00903 -0.00434 -3.09197 D200 2.69371 0.00012 0.00665 0.00891 0.01556 2.70927 D201 -0.49999 0.00018 0.00504 0.01583 0.02087 -0.47912 D202 -1.53421 -0.00023 0.00894 0.00050 0.00944 -1.52477 D203 1.55527 -0.00017 0.00733 0.00742 0.01475 1.57002 D204 0.54072 -0.00001 0.00661 0.00927 0.01588 0.55660 D205 -2.65298 0.00005 0.00500 0.01619 0.02119 -2.63179 D206 2.95133 0.00018 0.00099 0.00432 0.00531 2.95664 D207 0.89143 0.00010 0.00116 0.00388 0.00504 0.89647 D208 -1.13489 0.00010 0.00108 0.00153 0.00261 -1.13228 D209 0.91858 0.00018 0.00059 0.00166 0.00225 0.92083 D210 -1.14132 0.00010 0.00076 0.00122 0.00198 -1.13934 D211 3.11555 0.00009 0.00068 -0.00113 -0.00045 3.11510 D212 -1.22900 -0.00006 0.00002 0.00026 0.00028 -1.22872 D213 2.99428 -0.00014 0.00019 -0.00017 0.00002 2.99430 D214 0.96796 -0.00015 0.00011 -0.00252 -0.00241 0.96555 D215 -1.00087 -0.00012 -0.00250 -0.00027 -0.00277 -1.00364 D216 -3.09286 -0.00010 -0.00273 -0.00101 -0.00373 -3.09659 D217 1.08304 -0.00020 -0.00176 -0.00293 -0.00470 1.07834 D218 -2.92125 0.00013 -0.00291 0.00450 0.00158 -2.91966 D219 -0.82890 -0.00009 -0.00309 0.00080 -0.00229 -0.83118 D220 1.20950 0.00010 -0.00317 0.00537 0.00220 1.21170 D221 -0.89942 0.00013 0.00289 -0.00458 -0.00169 -0.90111 D222 1.15828 -0.00004 0.00202 -0.00560 -0.00358 1.15470 D223 -3.08775 -0.00007 0.00060 -0.00391 -0.00332 -3.09107 D224 1.15409 0.00010 0.00272 -0.00456 -0.00184 1.15225 D225 -3.07140 -0.00006 0.00186 -0.00558 -0.00373 -3.07512 D226 -1.03424 -0.00010 0.00043 -0.00389 -0.00347 -1.03771 D227 -3.07110 0.00018 0.00263 -0.00137 0.00125 -3.06985 D228 -1.01340 0.00002 0.00176 -0.00240 -0.00064 -1.01404 D229 1.02375 -0.00002 0.00033 -0.00071 -0.00038 1.02338 D230 -0.82696 0.00003 0.00402 0.00419 0.00821 -0.81875 D231 1.33909 -0.00005 0.00508 -0.00097 0.00412 1.34321 D232 -2.86713 0.00008 0.00448 0.00221 0.00669 -2.86043 D233 -1.12141 -0.00013 -0.00059 0.00144 0.00085 -1.12057 D234 0.94802 -0.00037 -0.00242 0.00111 -0.00131 0.94671 D235 3.04834 -0.00021 -0.00297 0.00255 -0.00042 3.04792 D236 3.09090 0.00003 -0.00036 0.00319 0.00282 3.09372 D237 -1.12286 -0.00020 -0.00219 0.00286 0.00067 -1.12218 D238 0.97747 -0.00004 -0.00274 0.00429 0.00155 0.97902 D239 1.06945 -0.00045 0.00021 0.00359 0.00380 1.07325 D240 3.13888 -0.00069 -0.00161 0.00326 0.00165 3.14053 D241 -1.04398 -0.00052 -0.00216 0.00469 0.00253 -1.04145 D242 0.98163 0.00003 0.00207 0.01468 0.01674 0.99837 D243 -1.18754 0.00018 0.00170 0.01131 0.01302 -1.17453 D244 3.05267 -0.00014 0.00179 0.01365 0.01544 3.06812 D245 3.09862 -0.00001 0.00102 0.00009 0.00111 3.09974 D246 0.01043 -0.00004 0.00254 -0.00666 -0.00413 0.00631 D247 1.05314 0.00001 -0.00029 0.00106 0.00077 1.05391 D248 3.13867 0.00003 -0.00027 0.00131 0.00103 3.13970 D249 -1.05604 0.00002 -0.00023 0.00143 0.00120 -1.05484 Item Value Threshold Converged? Maximum Force 0.006722 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.680764 0.001800 NO RMS Displacement 0.132169 0.001200 NO Predicted change in Energy=-2.043613D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:52:08 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.355436 -0.309978 2.434177 2 6 0 -4.154498 -0.624166 0.165099 3 6 0 -5.558384 -0.364488 0.701670 4 6 0 -5.709229 -1.042267 2.064033 5 6 0 -4.524209 -0.733500 2.948563 6 1 0 -6.276473 -0.818189 0.003603 7 1 0 -6.622343 -0.647336 2.530255 8 1 0 -4.662067 -0.842372 4.011676 9 1 0 -4.014025 -1.686930 -0.039303 10 8 0 -3.153286 -0.163478 1.090170 11 8 0 -3.908300 0.193203 -0.953399 12 8 0 -5.783648 1.018950 0.884117 13 1 0 -5.458231 1.461285 0.082512 14 8 0 -5.827652 -2.442238 1.798581 15 1 0 -5.939401 -2.910564 2.640721 16 6 0 -2.091650 0.157562 3.119374 17 8 0 -1.807312 -0.051299 4.410910 18 8 0 -1.229214 0.699422 2.446861 19 6 0 -2.649745 -0.595268 5.436616 20 1 0 -2.929637 -1.629299 5.219632 21 1 0 -2.037103 -0.570894 6.337998 22 1 0 -3.535115 0.027867 5.587376 23 6 0 -2.664075 0.696359 -2.890204 24 6 0 -1.183342 -0.829717 -1.656296 25 6 0 -1.935997 -2.066323 -2.185746 26 6 0 -3.370961 -1.678117 -2.627162 27 6 0 -3.762612 -0.224050 -2.322307 28 1 0 -2.681336 0.628815 -3.985700 29 1 0 -2.009143 -2.755797 -1.331384 30 1 0 -3.350046 -1.732786 -3.725471 31 1 0 -4.704353 -0.012133 -2.838594 32 1 0 -1.529954 -0.670282 -0.632086 33 8 0 -1.366102 0.359866 -2.426771 34 8 0 0.196464 -0.990729 -1.517659 35 8 0 -1.313678 -2.700820 -3.286775 36 1 0 -0.505317 -3.151774 -2.965298 37 8 0 -4.374643 -2.536148 -2.112864 38 1 0 -4.260650 -3.412523 -2.514574 39 6 0 -2.926872 2.156376 -2.499155 40 8 0 -4.003190 2.618712 -3.133882 41 8 0 -2.286516 2.782432 -1.675940 42 6 0 1.920086 0.196981 -2.727373 43 6 0 2.762806 -0.694821 -0.609049 44 6 0 3.092602 -1.934458 -1.453520 45 6 0 1.979531 -2.251697 -2.492057 46 6 0 1.035210 -1.057846 -2.684204 47 1 0 2.733074 0.003001 -3.443220 48 1 0 3.186618 -2.781460 -0.757036 49 1 0 2.493415 -2.428825 -3.445855 50 1 0 0.443492 -1.150572 -3.595842 51 1 0 1.903326 -0.899490 0.038402 52 8 0 2.460131 0.450076 -1.436061 53 8 0 3.879998 -0.360313 0.153214 54 8 0 4.288106 -1.724322 -2.187094 55 1 0 4.937711 -1.342848 -1.570900 56 8 0 1.172882 -3.372499 -2.130825 57 1 0 1.714057 -4.174737 -2.203779 58 6 0 1.201859 1.428186 -3.277376 59 8 0 1.190960 2.475048 -2.423929 60 8 0 0.751874 1.455741 -4.397106 61 6 0 0.687246 3.716383 -2.980761 62 1 0 1.200633 3.937930 -3.917819 63 1 0 -0.387485 3.638433 -3.153529 64 1 0 0.906707 4.477836 -2.232212 65 6 0 4.857942 -0.207909 2.332185 66 6 0 5.928626 1.859026 1.847347 67 6 0 4.737529 2.370176 1.015695 68 6 0 3.441875 1.672966 1.470990 69 6 0 3.636768 0.146317 1.480633 70 1 0 4.654184 0.106373 3.367713 71 1 0 4.922758 2.107820 -0.031596 72 1 0 3.213458 1.984824 2.495895 73 1 0 2.749310 -0.346540 1.894515 74 1 0 6.871967 2.203040 1.411358 75 8 0 6.026554 0.447098 1.849018 76 8 0 5.743583 2.389457 3.145952 77 1 0 6.564293 2.265132 3.649059 78 8 0 4.659807 3.778075 1.071485 79 1 0 4.756449 4.021346 2.008537 80 8 0 2.317046 2.060011 0.690107 81 1 0 2.529080 1.851716 -0.241853 82 6 0 5.076717 -1.722009 2.365452 83 8 0 6.345785 -2.049258 2.615600 84 8 0 4.167931 -2.515316 2.228221 85 6 0 6.617484 -3.462250 2.715557 86 1 0 6.365193 -3.964294 1.778440 87 1 0 7.685419 -3.536582 2.917088 88 1 0 6.036838 -3.904280 3.528815 89 6 0 -4.403020 3.976617 -2.833393 90 1 0 -3.602558 4.669371 -3.101265 91 1 0 -5.288666 4.156786 -3.440537 92 1 0 -4.633282 4.074622 -1.770233 93 19 0 -0.412698 1.794678 0.128710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0705310 0.0362713 0.0327957 Leave Link 202 at Thu Oct 23 13:52:08 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9225.3261214017 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= 93 NActive= 93 NUniq= 93 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 Oct 23 13:52:08 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= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 839 839 839 839 840 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:52:11 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:52:11 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.004574 0.000818 0.011792 Rot= 0.999999 0.000981 -0.000248 0.000126 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86655761420 Leave Link 401 at Thu Oct 23 13:52:31 2014, MaxMem= 1048576000 cpu: 154.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 740000000 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= -3496.05163605225 DIIS: error= 1.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05163605225 IErMin= 1 ErrMin= 1.60D-03 ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-02 BMatP= 2.13D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 GapD= 0.903 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.01D-04 MaxDP=3.55D-02 OVMax= 2.74D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.01D-04 CP: 9.99D-01 E= -3496.08977324160 Delta-E= -0.038137189349 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08977324160 IErMin= 2 ErrMin= 4.74D-04 ErrMax= 4.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-04 BMatP= 2.13D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: -0.342D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.340D-01 0.103D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.12D-05 MaxDP=5.50D-03 DE=-3.81D-02 OVMax= 1.01D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.01D-05 CP: 9.99D-01 1.04D+00 E= -3496.08910348529 Delta-E= 0.000669756308 Rises=F Damp=F DIIS: error= 9.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08977324160 IErMin= 2 ErrMin= 4.74D-04 ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 6.64D-04 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: -0.474D-01 0.680D+00 0.368D+00 Coeff-En: 0.000D+00 0.664D+00 0.336D+00 Coeff: -0.118D-01 0.668D+00 0.344D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=4.93D-03 DE= 6.70D-04 OVMax= 6.80D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 9.99D-01 1.06D+00 4.29D-01 E= -3496.09049929287 Delta-E= -0.001395807578 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09049929287 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 6.64D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.209D-01 0.240D+00 0.171D+00 0.609D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.240D+00 0.171D+00 0.610D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.55D-06 MaxDP=1.22D-03 DE=-1.40D-03 OVMax= 1.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.69D-06 CP: 9.99D-01 1.07D+00 4.44D-01 6.94D-01 E= -3496.09052432393 Delta-E= -0.000025031057 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09052432393 IErMin= 5 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 4.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-02 0.585D-01 0.563D-01 0.384D+00 0.508D+00 Coeff: -0.639D-02 0.585D-01 0.563D-01 0.384D+00 0.508D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=4.64D-04 DE=-2.50D-05 OVMax= 6.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 9.99D-01 1.07D+00 4.50D-01 7.90D-01 6.55D-01 E= -3496.09053361618 Delta-E= -0.000009292256 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09053361618 IErMin= 6 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-07 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.338D-02 0.104D-01 0.133D+00 0.255D+00 0.599D+00 Coeff: -0.101D-02 0.338D-02 0.104D-01 0.133D+00 0.255D+00 0.599D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.44D-04 DE=-9.29D-06 OVMax= 1.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.99D-07 CP: 9.99D-01 1.07D+00 4.54D-01 8.03D-01 6.86D-01 CP: 7.09D-01 E= -3496.09053401988 Delta-E= -0.000000403699 Rises=F Damp=F DIIS: error= 9.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09053401988 IErMin= 7 ErrMin= 9.58D-06 ErrMax= 9.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 6.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.582D-02-0.590D-03 0.361D-01 0.100D+00 0.386D+00 Coeff-Com: 0.484D+00 Coeff: 0.163D-03-0.582D-02-0.590D-03 0.361D-01 0.100D+00 0.386D+00 Coeff: 0.484D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=6.22D-05 DE=-4.04D-07 OVMax= 1.03D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 9.99D-01 1.07D+00 4.53D-01 8.07D-01 6.93D-01 CP: 7.57D-01 5.76D-01 E= -3496.09053413862 Delta-E= -0.000000118738 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09053413862 IErMin= 8 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.465D-02-0.203D-02 0.367D-02 0.279D-01 0.162D+00 Coeff-Com: 0.312D+00 0.500D+00 Coeff: 0.276D-03-0.465D-02-0.203D-02 0.367D-02 0.279D-01 0.162D+00 Coeff: 0.312D+00 0.500D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.74D-05 DE=-1.19D-07 OVMax= 2.85D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.65D-08 CP: 9.99D-01 1.07D+00 4.53D-01 8.07D-01 6.97D-01 CP: 7.73D-01 6.27D-01 5.92D-01 E= -3496.09053415626 Delta-E= -0.000000017644 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09053415626 IErMin= 9 ErrMin= 4.81D-07 ErrMax= 4.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-10 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D-04-0.138D-02-0.752D-03-0.195D-02 0.210D-02 0.303D-01 Coeff-Com: 0.843D-01 0.214D+00 0.673D+00 Coeff: 0.983D-04-0.138D-02-0.752D-03-0.195D-02 0.210D-02 0.303D-01 Coeff: 0.843D-01 0.214D+00 0.673D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=4.25D-06 DE=-1.76D-08 OVMax= 8.34D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 9.99D-01 1.07D+00 4.53D-01 8.07D-01 6.97D-01 CP: 7.75D-01 6.38D-01 6.41D-01 8.04D-01 E= -3496.09053415690 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09053415690 IErMin=10 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 8.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-04-0.187D-03-0.146D-03-0.131D-02-0.183D-02-0.209D-02 Coeff-Com: 0.945D-02 0.566D-01 0.358D+00 0.582D+00 Coeff: 0.198D-04-0.187D-03-0.146D-03-0.131D-02-0.183D-02-0.209D-02 Coeff: 0.945D-02 0.566D-01 0.358D+00 0.582D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=2.54D-06 DE=-6.33D-10 OVMax= 5.25D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 9.99D-01 1.07D+00 4.54D-01 8.07D-01 6.97D-01 CP: 7.75D-01 6.40D-01 6.46D-01 8.70D-01 6.59D-01 E= -3496.09053415657 Delta-E= 0.000000000331 Rises=F Damp=F DIIS: error= 9.41D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09053415690 IErMin=11 ErrMin= 9.41D-08 ErrMax= 9.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-05 0.357D-04-0.771D-05-0.541D-03-0.124D-02-0.426D-02 Coeff-Com: -0.337D-02 0.105D-01 0.139D+00 0.349D+00 0.511D+00 Coeff: 0.147D-05 0.357D-04-0.771D-05-0.541D-03-0.124D-02-0.426D-02 Coeff: -0.337D-02 0.105D-01 0.139D+00 0.349D+00 0.511D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=1.31D-06 DE= 3.31D-10 OVMax= 2.82D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.17D-09 CP: 9.99D-01 1.07D+00 4.53D-01 8.07D-01 6.97D-01 CP: 7.75D-01 6.40D-01 6.50D-01 8.80D-01 7.27D-01 CP: 5.96D-01 E= -3496.09053415743 Delta-E= -0.000000000864 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.09053415743 IErMin=12 ErrMin= 4.24D-08 ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-05 0.469D-04 0.143D-04-0.163D-03-0.540D-03-0.242D-02 Coeff-Com: -0.343D-02-0.118D-02 0.394D-01 0.141D+00 0.310D+00 0.517D+00 Coeff: -0.166D-05 0.469D-04 0.143D-04-0.163D-03-0.540D-03-0.242D-02 Coeff: -0.343D-02-0.118D-02 0.394D-01 0.141D+00 0.310D+00 0.517D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.20D-09 MaxDP=3.59D-07 DE=-8.64D-10 OVMax= 7.55D-07 SCF Done: E(RB3LYP) = -3496.09053416 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0075 KE= 3.470043684712D+03 PE=-2.662336438281D+04 EE= 1.043190404254D+04 Leave Link 502 at Thu Oct 23 13:58:23 2014, MaxMem= 1048576000 cpu: 2807.9 (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 Oct 23 13:58:24 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 13:58:24 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 Oct 23 13:59:53 2014, MaxMem= 1048576000 cpu: 710.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.39731559D+00-5.77583780D-01 1.36095970D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001216908 0.000529412 -0.000325551 2 6 0.000284585 0.001222466 0.000254870 3 6 -0.000924125 -0.000372302 0.001139860 4 6 0.000066686 -0.000447173 -0.000071990 5 6 0.000993467 0.001353675 0.000247377 6 1 -0.000193746 0.000269018 0.000108748 7 1 0.000107347 -0.000200800 0.000377955 8 1 0.000671417 0.000430458 0.002011855 9 1 0.000825226 0.000062818 -0.000358191 10 8 0.000927038 -0.002280694 -0.002965847 11 8 -0.000802174 0.000938310 -0.001353036 12 8 0.000002018 -0.000368090 0.000182160 13 1 -0.000032530 -0.000475283 -0.000068487 14 8 0.000017566 0.000168076 -0.000632997 15 1 -0.000252178 0.000162109 -0.000016352 16 6 0.003300782 -0.006505919 -0.000047561 17 8 -0.001097022 0.003135574 -0.000912914 18 8 0.000169122 0.003030344 0.000538594 19 6 -0.001014709 -0.000037564 -0.001094232 20 1 -0.000630414 -0.000252415 -0.001236944 21 1 0.000083686 0.000005736 -0.000127854 22 1 -0.000218113 -0.000088233 0.000102253 23 6 0.001700062 0.000242475 -0.001935804 24 6 0.001703397 -0.001003743 -0.000461287 25 6 0.000623665 0.000259085 -0.000353205 26 6 0.000952053 -0.000825499 -0.001119655 27 6 0.000564443 -0.000821012 0.001891051 28 1 0.000100171 -0.000373328 0.000097154 29 1 -0.000136277 0.000003092 -0.000299117 30 1 -0.000166958 0.000737137 -0.000365645 31 1 -0.000159155 -0.000507035 -0.000050492 32 1 -0.001126418 0.001228113 0.001685367 33 8 -0.000119991 -0.001206008 0.000104032 34 8 -0.003602805 0.001247215 0.001320380 35 8 -0.003237274 0.000260523 -0.000456796 36 1 0.000193710 -0.000127022 0.001875558 37 8 -0.001178743 0.000865772 0.000551152 38 1 0.000120753 0.000005889 -0.000018355 39 6 -0.006718108 -0.003142618 0.005761548 40 8 0.001944324 0.000804021 -0.001675048 41 8 0.001925726 0.001235552 -0.002204038 42 6 0.000325134 0.001416044 -0.000479292 43 6 0.000040132 -0.000500750 0.001242736 44 6 -0.000016828 -0.000005314 -0.000076635 45 6 0.000311276 0.000716489 -0.001010440 46 6 0.000839914 0.001039510 -0.001266091 47 1 0.000086780 0.000262963 0.000732825 48 1 0.000391376 0.000378572 0.000372028 49 1 -0.000059630 -0.000859071 0.000095670 50 1 0.000736284 0.000170399 0.000866928 51 1 0.001203021 0.000141040 -0.000637681 52 8 0.000502968 -0.001405982 -0.001082428 53 8 0.000471306 -0.000583918 0.000305527 54 8 -0.000781645 -0.000201823 -0.000095917 55 1 -0.000175952 0.000000335 0.000259204 56 8 0.000785400 -0.000729098 -0.000500241 57 1 -0.000162678 -0.000507116 -0.000077650 58 6 0.000879600 0.001515058 0.001582380 59 8 -0.000391251 -0.000465006 0.000009883 60 8 -0.000337255 -0.000517923 -0.001395252 61 6 0.000642093 -0.000813225 -0.000273703 62 1 -0.000023400 0.000002280 -0.000054928 63 1 0.000860974 0.000406547 0.000240740 64 1 -0.000079558 -0.000222427 0.000128542 65 6 0.000145343 -0.000216217 -0.001121752 66 6 -0.000270970 -0.000061697 -0.000395045 67 6 0.000069201 0.000231551 -0.000507711 68 6 -0.000865603 0.000658666 0.001721072 69 6 0.000191752 0.000455230 0.000002420 70 1 -0.000003385 0.000219702 -0.000071408 71 1 -0.000060086 0.000154937 0.000238347 72 1 -0.000070501 0.000324469 0.000064799 73 1 0.000291939 0.000002009 -0.000135087 74 1 0.000093684 -0.000209336 0.000111964 75 8 0.000093899 -0.000379879 0.000780333 76 8 0.000299691 -0.000407122 0.000450026 77 1 0.000046352 0.000117729 0.000186022 78 8 0.000056178 -0.000236729 -0.000219284 79 1 -0.000047814 -0.000107783 0.000067499 80 8 -0.000554557 0.000422491 0.000393683 81 1 -0.001237035 0.000630303 -0.000972955 82 6 0.000611770 0.000284972 -0.000872925 83 8 -0.000495829 0.000628300 -0.000050005 84 8 -0.000120646 -0.000530526 0.000473183 85 6 0.000093186 -0.000255448 -0.000008581 86 1 0.000011348 0.000029541 0.000014169 87 1 -0.000008846 0.000018087 0.000009096 88 1 -0.000004755 0.000021959 -0.000013032 89 6 -0.000066483 0.000077855 -0.000015016 90 1 -0.000126672 0.000104086 -0.000004683 91 1 0.000078499 -0.000051288 -0.000041274 92 1 0.000056390 0.000019706 0.000120620 93 19 0.001296294 -0.000345285 0.000810801 ------------------------------------------------------------------- Cartesian Forces: Max 0.006718108 RMS 0.001081281 Leave Link 716 at Thu Oct 23 13:59:53 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. Internal Forces: Max 0.011638974 RMS 0.001424585 Search for a local minimum. Step number 24 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14246D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 24 23 DE= 6.59D-05 DEPred=-2.04D-03 R=-3.23D-02 Trust test=-3.23D-02 RLast= 4.20D-01 DXMaxT set to 1.06D-01 ITU= -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50449. Iteration 1 RMS(Cart)= 0.06625775 RMS(Int)= 0.00039215 Iteration 2 RMS(Cart)= 0.00138072 RMS(Int)= 0.00003480 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003480 ITry= 1 IFail=0 DXMaxC= 3.45D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54236 -0.00053 -0.00040 0.00000 -0.00040 2.54196 R2 2.58325 -0.00166 0.00045 0.00000 0.00045 2.58370 R3 2.85670 -0.00100 -0.00193 0.00000 -0.00193 2.85477 R4 2.88221 0.00098 0.00084 0.00000 0.00083 2.88304 R5 2.06230 0.00011 -0.00006 0.00000 -0.00006 2.06223 R6 2.71912 -0.00253 -0.00049 0.00000 -0.00049 2.71863 R7 2.65891 -0.00226 0.00117 0.00000 0.00117 2.66008 R8 2.88960 0.00002 -0.00113 0.00000 -0.00112 2.88847 R9 2.07766 -0.00005 -0.00034 0.00000 -0.00034 2.07732 R10 2.67109 -0.00081 -0.00030 0.00000 -0.00030 2.67079 R11 2.85468 0.00114 -0.00072 0.00000 -0.00072 2.85395 R12 2.07622 0.00000 -0.00008 0.00000 -0.00008 2.07614 R13 2.70198 -0.00018 0.00034 0.00000 0.00034 2.70233 R14 2.03623 0.00185 0.00081 0.00000 0.00081 2.03704 R15 2.71834 -0.00411 -0.00099 0.00000 -0.00099 2.71735 R16 1.83618 -0.00017 0.00033 0.00000 0.00033 1.83650 R17 1.83315 -0.00006 0.00027 0.00000 0.00027 1.83342 R18 2.53007 -0.00420 -0.00070 0.00000 -0.00070 2.52937 R19 2.30646 0.00117 -0.00091 0.00000 -0.00091 2.30555 R20 2.71073 -0.00050 -0.00023 0.00000 -0.00023 2.71050 R21 2.06547 0.00065 0.00029 0.00000 0.00029 2.06576 R22 2.06007 -0.00006 -0.00008 0.00000 -0.00008 2.05999 R23 2.06569 0.00014 0.00008 0.00000 0.00008 2.06577 R24 2.91315 -0.00180 -0.00163 0.00000 -0.00160 2.91154 R25 2.07438 -0.00007 -0.00026 0.00000 -0.00026 2.07412 R26 2.68097 0.00174 0.00117 0.00000 0.00116 2.68213 R27 2.89913 0.00007 -0.00142 0.00000 -0.00142 2.89772 R28 2.91288 0.00203 0.00324 0.00000 0.00323 2.91610 R29 2.06540 0.00241 0.00094 0.00000 0.00094 2.06634 R30 2.70048 0.00061 -0.00095 0.00000 -0.00098 2.69950 R31 2.63819 0.00047 0.00329 0.00000 0.00329 2.64148 R32 2.93040 -0.00116 0.00106 0.00000 0.00106 2.93146 R33 2.07927 -0.00022 -0.00053 0.00000 -0.00053 2.07874 R34 2.67390 -0.00250 0.00054 0.00000 0.00054 2.67444 R35 2.90345 -0.00289 -0.00388 0.00000 -0.00387 2.89958 R36 2.07845 0.00033 -0.00044 0.00000 -0.00044 2.07801 R37 2.67788 0.00041 0.00108 0.00000 0.00108 2.67896 R38 2.06866 0.00006 -0.00036 0.00000 -0.00036 2.06830 R39 5.31248 0.00043 0.03666 0.00000 0.03666 5.34914 R40 2.71807 0.00320 0.00255 0.00000 0.00255 2.72062 R41 1.85169 0.00084 0.00069 0.00000 0.00069 1.85239 R42 1.83449 0.00002 0.00028 0.00000 0.00028 1.83478 R43 2.51773 -0.00042 -0.00034 0.00000 -0.00034 2.51739 R44 2.29871 0.00016 -0.00032 0.00000 -0.00032 2.29838 R45 2.73460 0.00016 -0.00060 0.00000 -0.00060 2.73400 R46 2.90272 0.00200 0.00249 0.00000 0.00248 2.90520 R47 2.07957 -0.00046 -0.00028 0.00000 -0.00028 2.07929 R48 2.68793 -0.00098 -0.00036 0.00000 -0.00036 2.68756 R49 2.88715 -0.00089 -0.00090 0.00000 -0.00090 2.88625 R50 2.90219 0.00003 -0.00229 0.00000 -0.00229 2.89990 R51 2.06991 -0.00135 -0.00138 0.00000 -0.00138 2.06853 R52 2.72956 -0.00102 0.00006 0.00000 0.00006 2.72962 R53 2.63280 -0.00046 -0.00017 0.00000 -0.00017 2.63263 R54 2.93859 0.00112 -0.00024 0.00000 -0.00024 2.93834 R55 2.07985 -0.00002 -0.00016 0.00000 -0.00016 2.07969 R56 2.68016 -0.00092 -0.00057 0.00000 -0.00057 2.67959 R57 2.89933 0.00191 0.00474 0.00000 0.00474 2.90407 R58 2.07456 0.00003 -0.00044 0.00000 -0.00044 2.07411 R59 2.69733 0.00047 0.00144 0.00000 0.00144 2.69877 R60 2.06128 -0.00114 -0.00112 0.00000 -0.00112 2.06016 R61 2.72401 0.00112 -0.00011 0.00000 -0.00011 2.72390 R62 1.83916 0.00005 0.00023 0.00000 0.00023 1.83939 R63 1.83389 0.00034 0.00047 0.00000 0.00047 1.83436 R64 2.55247 -0.00083 0.00017 0.00000 0.00017 2.55264 R65 2.28105 0.00141 0.00024 0.00000 0.00024 2.28129 R66 2.74154 -0.00104 -0.00048 0.00000 -0.00048 2.74106 R67 2.06208 0.00004 0.00018 0.00000 0.00018 2.06226 R68 2.06229 -0.00091 -0.00067 0.00000 -0.00067 2.06161 R69 2.05997 -0.00008 0.00009 0.00000 0.00009 2.06006 R70 2.89189 -0.00035 -0.00058 0.00000 -0.00058 2.89131 R71 2.08094 0.00000 0.00009 0.00000 0.00009 2.08103 R72 2.69121 -0.00087 0.00026 0.00000 0.00026 2.69147 R73 2.89163 -0.00021 -0.00065 0.00000 -0.00065 2.89098 R74 2.91020 0.00065 0.00091 0.00000 0.00090 2.91110 R75 2.06864 -0.00003 -0.00023 0.00000 -0.00023 2.06841 R76 2.67457 -0.00016 0.00096 0.00000 0.00096 2.67553 R77 2.67379 0.00044 -0.00034 0.00000 -0.00034 2.67345 R78 2.91049 0.00044 0.00031 0.00000 0.00031 2.91080 R79 2.07006 -0.00028 -0.00052 0.00000 -0.00052 2.06954 R80 2.66668 -0.00035 0.00022 0.00000 0.00022 2.66690 R81 2.90842 0.00198 0.00171 0.00000 0.00171 2.91013 R82 2.06997 0.00017 -0.00003 0.00000 -0.00003 2.06994 R83 2.68901 0.00202 -0.00071 0.00000 -0.00071 2.68830 R84 2.07163 -0.00029 -0.00015 0.00000 -0.00015 2.07148 R85 1.83424 0.00012 0.00035 0.00000 0.00035 1.83459 R86 1.83856 0.00003 0.00017 0.00000 0.00017 1.83873 R87 1.84855 0.00052 0.00017 0.00000 0.00017 1.84872 R88 2.52135 -0.00050 0.00065 0.00000 0.00065 2.52200 R89 2.29433 0.00038 -0.00033 0.00000 -0.00033 2.29401 R90 2.72564 0.00019 -0.00044 0.00000 -0.00044 2.72519 R91 2.06481 -0.00003 0.00005 0.00000 0.00005 2.06486 R92 2.05852 -0.00001 0.00006 0.00000 0.00006 2.05859 R93 2.06485 -0.00001 0.00011 0.00000 0.00011 2.06496 R94 2.06353 -0.00003 0.00009 0.00000 0.00009 2.06362 R95 2.05751 -0.00005 0.00003 0.00000 0.00003 2.05753 R96 2.06399 0.00010 0.00013 0.00000 0.00013 2.06412 A1 2.13900 0.00127 0.00223 0.00000 0.00225 2.14125 A2 2.27882 -0.00404 -0.00755 0.00000 -0.00756 2.27126 A3 1.86384 0.00278 0.00531 0.00000 0.00530 1.86914 A4 1.92855 0.00019 -0.00115 0.00000 -0.00116 1.92739 A5 1.93884 0.00147 0.00622 0.00000 0.00624 1.94508 A6 1.91964 0.00493 0.00443 0.00000 0.00444 1.92408 A7 1.92052 -0.00085 -0.00728 0.00000 -0.00729 1.91324 A8 1.97611 -0.00117 -0.00238 0.00000 -0.00238 1.97373 A9 1.77555 -0.00484 0.00040 0.00000 0.00043 1.77598 A10 1.90580 -0.00062 0.00309 0.00000 0.00311 1.90892 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-0.00588 -1.48250 D134 2.78878 0.00322 0.00114 0.00000 0.00116 2.78994 D135 2.13759 0.00048 0.00098 0.00000 0.00098 2.13857 D136 -1.06182 -0.00066 0.00492 0.00000 0.00492 -1.05690 D137 -2.10538 0.00144 0.00089 0.00000 0.00090 -2.10448 D138 0.97839 0.00030 0.00483 0.00000 0.00484 0.98323 D139 -0.03251 0.00044 -0.00610 0.00000 -0.00610 -0.03861 D140 3.05127 -0.00070 -0.00216 0.00000 -0.00217 3.04910 D141 1.17585 0.00003 -0.00415 0.00000 -0.00416 1.17169 D142 -0.91111 -0.00014 -0.00492 0.00000 -0.00493 -0.91604 D143 -3.03325 0.00001 -0.00491 0.00000 -0.00491 -3.03816 D144 -0.93517 -0.00066 -0.00586 0.00000 -0.00588 -0.94105 D145 -3.02214 -0.00082 -0.00663 0.00000 -0.00664 -3.02878 D146 1.13891 -0.00068 -0.00662 0.00000 -0.00663 1.13228 D147 -2.99133 0.00043 -0.00533 0.00000 -0.00533 -2.99666 D148 1.20489 0.00026 -0.00610 0.00000 -0.00610 1.19879 D149 -0.91725 0.00041 -0.00609 0.00000 -0.00608 -0.92333 D150 0.48409 0.00022 0.00494 0.00000 0.00495 0.48905 D151 -1.63957 0.00083 0.00620 0.00000 0.00619 -1.63339 D152 2.55998 0.00206 0.00403 0.00000 0.00403 2.56402 D153 -2.50822 0.00135 0.00124 0.00000 0.00124 -2.50699 D154 -0.39743 0.00190 -0.00049 0.00000 -0.00049 -0.39792 D155 1.66651 0.00224 0.00448 0.00000 0.00448 1.67100 D156 0.27375 0.00037 0.00994 0.00000 0.00992 0.28367 D157 2.31650 0.00055 0.01139 0.00000 0.01138 2.32788 D158 -1.83700 -0.00021 0.00438 0.00000 0.00437 -1.83263 D159 2.33894 0.00010 0.00921 0.00000 0.00920 2.34814 D160 -1.90150 0.00029 0.01066 0.00000 0.01066 -1.89083 D161 0.22820 -0.00048 0.00366 0.00000 0.00365 0.23185 D162 -1.83578 0.00016 0.00979 0.00000 0.00978 -1.82601 D163 0.20697 0.00035 0.01124 0.00000 0.01124 0.21820 D164 2.33666 -0.00042 0.00424 0.00000 0.00423 2.34089 D165 0.80371 -0.00021 -0.00072 0.00000 -0.00073 0.80299 D166 2.93526 0.00000 -0.00079 0.00000 -0.00078 2.93447 D167 -1.26871 0.00023 0.00031 0.00000 0.00031 -1.26840 D168 -1.29641 0.00113 -0.01647 0.00000 -0.01646 -1.31287 D169 0.73116 0.00028 -0.01260 0.00000 -0.01259 0.71857 D170 2.85120 0.00034 -0.01712 0.00000 -0.01711 2.83410 D171 2.96108 0.00067 -0.01741 0.00000 -0.01742 2.94366 D172 -1.29453 -0.00018 -0.01354 0.00000 -0.01355 -1.30808 D173 0.82551 -0.00012 -0.01806 0.00000 -0.01807 0.80744 D174 0.87606 0.00094 -0.01535 0.00000 -0.01536 0.86070 D175 2.90364 0.00010 -0.01148 0.00000 -0.01149 2.89215 D176 -1.25951 0.00015 -0.01600 0.00000 -0.01601 -1.27551 D177 -1.21341 -0.00007 0.00695 0.00000 0.00696 -1.20644 D178 2.91733 -0.00001 0.00134 0.00000 0.00134 2.91866 D179 0.86870 -0.00022 0.00104 0.00000 0.00103 0.86973 D180 2.65967 0.00096 -0.00429 0.00000 -0.00429 2.65538 D181 -1.53252 0.00135 -0.00302 0.00000 -0.00302 -1.53554 D182 0.59426 0.00185 -0.00317 0.00000 -0.00317 0.59109 D183 2.99610 -0.00218 -0.00637 0.00000 -0.00637 2.98973 D184 -0.08594 -0.00094 -0.01039 0.00000 -0.01039 -0.09633 D185 -0.89489 -0.00006 -0.00556 0.00000 -0.00556 -0.90045 D186 1.22064 0.00025 -0.00470 0.00000 -0.00470 1.21594 D187 -2.97592 -0.00002 -0.00421 0.00000 -0.00421 -2.98013 D188 -3.06872 0.00133 -0.00077 0.00000 -0.00077 -3.06950 D189 1.10307 -0.00099 -0.00452 0.00000 -0.00452 1.09854 D190 -1.00716 -0.00010 -0.00332 0.00000 -0.00332 -1.01048 D191 1.11057 0.00146 0.00089 0.00000 0.00089 1.11147 D192 -1.00082 -0.00087 -0.00286 0.00000 -0.00286 -1.00368 D193 -3.11104 0.00002 -0.00166 0.00000 -0.00166 -3.11270 D194 -1.03319 0.00166 0.00228 0.00000 0.00228 -1.03091 D195 3.13860 -0.00066 -0.00147 0.00000 -0.00147 3.13713 D196 1.02837 0.00023 -0.00026 0.00000 -0.00026 1.02811 D197 1.04126 0.00037 0.00128 0.00000 0.00128 1.04254 D198 -1.04374 0.00039 0.00089 0.00000 0.00089 -1.04285 D199 -3.09197 0.00069 0.00219 0.00000 0.00219 -3.08978 D200 2.70927 0.00008 -0.00785 0.00000 -0.00785 2.70142 D201 -0.47912 -0.00019 -0.01053 0.00000 -0.01053 -0.48965 D202 -1.52477 0.00024 -0.00476 0.00000 -0.00477 -1.52954 D203 1.57002 -0.00003 -0.00744 0.00000 -0.00744 1.56258 D204 0.55660 -0.00031 -0.00801 0.00000 -0.00802 0.54859 D205 -2.63179 -0.00058 -0.01069 0.00000 -0.01069 -2.64248 D206 2.95664 0.00010 -0.00268 0.00000 -0.00268 2.95396 D207 0.89647 -0.00002 -0.00254 0.00000 -0.00254 0.89393 D208 -1.13228 0.00003 -0.00132 0.00000 -0.00132 -1.13360 D209 0.92083 0.00008 -0.00113 0.00000 -0.00113 0.91970 D210 -1.13934 -0.00004 -0.00100 0.00000 -0.00100 -1.14034 D211 3.11510 0.00002 0.00023 0.00000 0.00023 3.11532 D212 -1.22872 0.00024 -0.00014 0.00000 -0.00014 -1.22886 D213 2.99430 0.00012 -0.00001 0.00000 -0.00001 2.99429 D214 0.96555 0.00017 0.00122 0.00000 0.00122 0.96677 D215 -1.00364 0.00016 0.00140 0.00000 0.00140 -1.00224 D216 -3.09659 0.00001 0.00188 0.00000 0.00188 -3.09471 D217 1.07834 0.00051 0.00237 0.00000 0.00237 1.08071 D218 -2.91966 0.00014 -0.00080 0.00000 -0.00080 -2.92046 D219 -0.83118 0.00032 0.00115 0.00000 0.00115 -0.83003 D220 1.21170 -0.00036 -0.00111 0.00000 -0.00111 1.21059 D221 -0.90111 0.00060 0.00085 0.00000 0.00085 -0.90025 D222 1.15470 0.00017 0.00181 0.00000 0.00181 1.15651 D223 -3.09107 -0.00045 0.00167 0.00000 0.00168 -3.08939 D224 1.15225 0.00060 0.00093 0.00000 0.00093 1.15318 D225 -3.07512 0.00017 0.00188 0.00000 0.00188 -3.07324 D226 -1.03771 -0.00045 0.00175 0.00000 0.00175 -1.03596 D227 -3.06985 0.00051 -0.00063 0.00000 -0.00063 -3.07048 D228 -1.01404 0.00008 0.00032 0.00000 0.00032 -1.01371 D229 1.02338 -0.00054 0.00019 0.00000 0.00019 1.02357 D230 -0.81875 -0.00015 -0.00414 0.00000 -0.00414 -0.82289 D231 1.34321 0.00004 -0.00208 0.00000 -0.00208 1.34113 D232 -2.86043 0.00000 -0.00338 0.00000 -0.00338 -2.86381 D233 -1.12057 0.00097 -0.00043 0.00000 -0.00043 -1.12099 D234 0.94671 -0.00015 0.00066 0.00000 0.00066 0.94737 D235 3.04792 -0.00005 0.00021 0.00000 0.00021 3.04813 D236 3.09372 0.00109 -0.00142 0.00000 -0.00142 3.09230 D237 -1.12218 -0.00003 -0.00034 0.00000 -0.00034 -1.12252 D238 0.97902 0.00007 -0.00078 0.00000 -0.00078 0.97824 D239 1.07325 0.00143 -0.00192 0.00000 -0.00192 1.07134 D240 3.14053 0.00031 -0.00083 0.00000 -0.00083 3.13970 D241 -1.04145 0.00041 -0.00128 0.00000 -0.00128 -1.04273 D242 0.99837 -0.00022 -0.00845 0.00000 -0.00845 0.98993 D243 -1.17453 -0.00003 -0.00657 0.00000 -0.00657 -1.18109 D244 3.06812 -0.00011 -0.00779 0.00000 -0.00779 3.06033 D245 3.09974 -0.00011 -0.00056 0.00000 -0.00056 3.09917 D246 0.00631 0.00014 0.00208 0.00000 0.00208 0.00839 D247 1.05391 0.00002 -0.00039 0.00000 -0.00039 1.05352 D248 3.13970 0.00002 -0.00052 0.00000 -0.00052 3.13918 D249 -1.05484 0.00002 -0.00061 0.00000 -0.00061 -1.05545 Item Value Threshold Converged? Maximum Force 0.011639 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.345213 0.001800 NO RMS Displacement 0.066489 0.001200 NO Predicted change in Energy=-9.755220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:59:53 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.240245 -0.346550 2.403613 2 6 0 -4.116749 -0.624317 0.161523 3 6 0 -5.503313 -0.369433 0.744667 4 6 0 -5.613506 -1.052379 2.107676 5 6 0 -4.396958 -0.758468 2.952942 6 1 0 -6.241392 -0.820943 0.066601 7 1 0 -6.506249 -0.651494 2.606999 8 1 0 -4.498442 -0.877162 4.019527 9 1 0 -3.984177 -1.685432 -0.056118 10 8 0 -3.080504 -0.181465 1.055813 11 8 0 -3.900465 0.200141 -0.958737 12 8 0 -5.723033 1.012996 0.939850 13 1 0 -5.418710 1.460908 0.132863 14 8 0 -5.754151 -2.450025 1.839854 15 1 0 -5.838356 -2.921477 2.683620 16 6 0 -1.950411 0.086628 3.059996 17 8 0 -1.660141 -0.111018 4.351596 18 8 0 -1.094245 0.626229 2.378583 19 6 0 -2.515592 -0.610752 5.388798 20 1 0 -2.824148 -1.640727 5.191498 21 1 0 -1.900865 -0.585730 6.288692 22 1 0 -3.383999 0.038482 5.527954 23 6 0 -2.719799 0.688714 -2.936920 24 6 0 -1.227251 -0.808410 -1.688303 25 6 0 -1.978756 -2.054920 -2.200866 26 6 0 -3.419731 -1.676396 -2.632983 27 6 0 -3.804069 -0.222169 -2.329898 28 1 0 -2.747635 0.590589 -4.029746 29 1 0 -2.041251 -2.738589 -1.341367 30 1 0 -3.410818 -1.737806 -3.730867 31 1 0 -4.760785 -0.012036 -2.818225 32 1 0 -1.575932 -0.630258 -0.667355 33 8 0 -1.416602 0.369462 -2.474064 34 8 0 0.153977 -0.959423 -1.535718 35 8 0 -1.366544 -2.694005 -3.305272 36 1 0 -0.552316 -3.137843 -2.987601 37 8 0 -4.420736 -2.526667 -2.099372 38 1 0 -4.318750 -3.406169 -2.497823 39 6 0 -2.991597 2.155383 -2.581475 40 8 0 -4.075586 2.592458 -3.220653 41 8 0 -2.323708 2.821412 -1.813621 42 6 0 1.912321 0.213499 -2.716433 43 6 0 2.739271 -0.682248 -0.591615 44 6 0 3.066959 -1.922115 -1.434369 45 6 0 1.955334 -2.236708 -2.475066 46 6 0 1.018315 -1.036795 -2.684476 47 1 0 2.728690 0.017137 -3.427540 48 1 0 3.157637 -2.768062 -0.736296 49 1 0 2.472399 -2.427082 -3.424314 50 1 0 0.445143 -1.129053 -3.607233 51 1 0 1.875769 -0.884062 0.050117 52 8 0 2.449900 0.462583 -1.423524 53 8 0 3.853274 -0.354565 0.178081 54 8 0 4.263691 -1.716013 -2.166505 55 1 0 4.913273 -1.335273 -1.549643 56 8 0 1.143330 -3.352784 -2.108224 57 1 0 1.682161 -4.157862 -2.169638 58 6 0 1.211039 1.453528 -3.267152 59 8 0 1.205965 2.494740 -2.406628 60 8 0 0.766258 1.490019 -4.388840 61 6 0 0.728169 3.747666 -2.959671 62 1 0 1.259822 3.971146 -3.886139 63 1 0 -0.344311 3.687145 -3.150237 64 1 0 0.946969 4.498780 -2.200493 65 6 0 4.814370 -0.216379 2.364404 66 6 0 5.905895 1.843557 1.898056 67 6 0 4.723905 2.368841 1.061348 68 6 0 3.418843 1.679759 1.502481 69 6 0 3.603228 0.150866 1.504628 70 1 0 4.606901 0.097056 3.399505 71 1 0 4.914292 2.111167 0.014106 72 1 0 3.183352 1.988031 2.526851 73 1 0 2.708646 -0.337257 1.908446 74 1 0 6.854837 2.180573 1.469121 75 8 0 5.992615 0.430391 1.893277 76 8 0 5.718203 2.366657 3.199055 77 1 0 6.534689 2.232089 3.706740 78 8 0 4.657184 3.777156 1.123441 79 1 0 4.746073 4.015370 2.062648 80 8 0 2.304568 2.079931 0.713807 81 1 0 2.529348 1.880365 -0.217172 82 6 0 5.023578 -1.731559 2.393970 83 8 0 6.291634 -2.063922 2.644340 84 8 0 4.111949 -2.521418 2.257247 85 6 0 6.558617 -3.477701 2.742469 86 1 0 6.304835 -3.977903 1.804741 87 1 0 7.626278 -3.556608 2.943899 88 1 0 5.976731 -3.919229 3.555189 89 6 0 -4.467206 3.963324 -2.974685 90 1 0 -3.668929 4.641275 -3.283944 91 1 0 -5.360641 4.119807 -3.576991 92 1 0 -4.682563 4.108819 -1.913768 93 19 0 -0.377138 1.822106 0.081884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0706275 0.0365505 0.0329625 Leave Link 202 at Thu Oct 23 13:59:53 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9233.6628407263 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= 93 NActive= 93 NUniq= 93 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 Oct 23 13:59:53 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= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 841 841 841 842 842 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:59:56 2014, MaxMem= 1048576000 cpu: 23.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 13:59:56 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.002243 0.000623 0.005849 Rot= 1.000000 0.000497 -0.000131 0.000064 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.002336 -0.000183 -0.005941 Rot= 1.000000 -0.000483 0.000114 -0.000064 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.96D-01 Max alpha theta= 4.063 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 14:00:01 2014, MaxMem= 1048576000 cpu: 35.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 740000000 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= -3496.09153073124 DIIS: error= 7.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09153073124 IErMin= 1 ErrMin= 7.97D-05 ErrMax= 7.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 120.426 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=1.12D-03 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.12D-06 CP: 1.00D+00 E= -3496.09153316953 Delta-E= -0.000002438286 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09153316953 IErMin= 1 ErrMin= 7.97D-05 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.12D-05 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: 0.528D+00 0.472D+00 Coeff-En: 0.416D+00 0.584D+00 Coeff: 0.469D+00 0.531D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=1.06D-03 DE=-2.44D-06 OVMax= 1.18D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.38D-06 CP: 1.00D+00 7.51D-01 E= -3496.09153868818 Delta-E= -0.000005518654 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09153868818 IErMin= 1 ErrMin= 7.97D-05 ErrMax= 8.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-01 0.395D+00 0.568D+00 Coeff: 0.365D-01 0.395D+00 0.568D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=4.77D-04 DE=-5.52D-06 OVMax= 6.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.97D-07 CP: 1.00D+00 8.68D-01 5.82D-01 E= -3496.09154289129 Delta-E= -0.000004203108 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09154289129 IErMin= 4 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 5.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.224D+00 0.364D+00 0.422D+00 Coeff: -0.105D-01 0.224D+00 0.364D+00 0.422D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=1.12D-04 DE=-4.20D-06 OVMax= 1.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 8.68D-01 6.22D-01 4.73D-01 E= -3496.09154317365 Delta-E= -0.000000282364 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09154317365 IErMin= 5 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-09 BMatP= 3.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-02 0.808D-01 0.135D+00 0.203D+00 0.588D+00 Coeff: -0.724D-02 0.808D-01 0.135D+00 0.203D+00 0.588D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.29D-05 DE=-2.82D-07 OVMax= 2.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.40D-08 CP: 1.00D+00 8.70D-01 6.20D-01 5.08D-01 6.75D-01 E= -3496.09154317991 Delta-E= -0.000000006256 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09154317991 IErMin= 6 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 9.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.293D-01 0.498D-01 0.852D-01 0.362D+00 0.477D+00 Coeff: -0.334D-02 0.293D-01 0.498D-01 0.852D-01 0.362D+00 0.477D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=7.20D-06 DE=-6.26D-09 OVMax= 1.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.41D-08 CP: 1.00D+00 8.70D-01 6.21D-01 5.05D-01 7.47D-01 CP: 6.16D-01 E= -3496.09154318090 Delta-E= -0.000000000993 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09154318090 IErMin= 7 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.660D-02 0.116D-01 0.235D-01 0.143D+00 0.308D+00 Coeff-Com: 0.509D+00 Coeff: -0.104D-02 0.660D-02 0.116D-01 0.235D-01 0.143D+00 0.308D+00 Coeff: 0.509D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=2.14D-06 DE=-9.93D-10 OVMax= 3.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 8.70D-01 6.21D-01 5.08D-01 7.58D-01 CP: 6.79D-01 6.22D-01 E= -3496.09154318122 Delta-E= -0.000000000324 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09154318122 IErMin= 8 ErrMin= 7.42D-08 ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-04-0.189D-02-0.301D-02-0.323D-02 0.102D-01 0.800D-01 Coeff-Com: 0.269D+00 0.649D+00 Coeff: 0.464D-04-0.189D-02-0.301D-02-0.323D-02 0.102D-01 0.800D-01 Coeff: 0.269D+00 0.649D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=6.61D-07 DE=-3.24D-10 OVMax= 7.77D-07 SCF Done: E(RB3LYP) = -3496.09154318 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0075 KE= 3.470030616562D+03 PE=-2.664002201305D+04 EE= 1.044023701258D+04 Leave Link 502 at Thu Oct 23 14:03:48 2014, MaxMem= 1048576000 cpu: 1812.2 (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 Oct 23 14:03:49 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 14:03:49 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 Oct 23 14:05:19 2014, MaxMem= 1048576000 cpu: 715.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.35676884D+00-5.36320249D-01 1.37655371D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529339 0.000146140 -0.000275353 2 6 0.000782732 -0.000051257 -0.000227699 3 6 -0.000172538 0.000510791 0.000441489 4 6 -0.000209308 -0.000192715 -0.000134351 5 6 0.000492878 0.000287994 0.000168166 6 1 -0.000305455 0.000324842 0.000029559 7 1 -0.000021483 -0.000239061 0.000216243 8 1 0.000354192 0.000163774 0.000669855 9 1 0.000242336 0.000114835 -0.000483482 10 8 0.000314979 -0.001433595 -0.001293633 11 8 -0.002334205 0.001180009 -0.000520951 12 8 -0.000023441 0.000063813 0.000354060 13 1 -0.000121486 -0.000657107 -0.000008196 14 8 0.000293432 0.000351424 -0.000201680 15 1 -0.000264708 0.000144315 -0.000124943 16 6 0.000232896 -0.001833979 0.001397656 17 8 -0.000623493 0.001983474 -0.000879242 18 8 0.001042969 0.001246669 -0.000798355 19 6 -0.000131647 -0.000597203 -0.000428247 20 1 -0.000314903 -0.000199841 -0.000751793 21 1 0.000076456 -0.000045177 -0.000061618 22 1 0.000095665 0.000095476 0.000155640 23 6 0.000924790 -0.000405433 0.000805023 24 6 0.001264961 -0.000518969 0.001003953 25 6 0.001106718 0.000429114 -0.000898107 26 6 0.000495969 -0.000417927 -0.000278314 27 6 0.001174045 -0.001036018 0.000646779 28 1 -0.000109472 0.000030103 0.000057469 29 1 0.000073533 -0.000117277 -0.000203152 30 1 -0.000286874 0.000315299 -0.000312013 31 1 -0.000318239 -0.000522612 0.000003530 32 1 -0.000439435 0.000148224 0.000633196 33 8 0.000413051 -0.000718126 -0.001270577 34 8 -0.001644540 0.001377854 0.000801400 35 8 -0.000959004 -0.000065266 0.000234182 36 1 -0.000245003 0.000192746 0.001663535 37 8 -0.000542645 0.000126610 0.000047636 38 1 0.000183054 0.000096226 0.000080308 39 6 -0.001055254 -0.000697379 0.001745160 40 8 0.000345722 0.000362088 -0.000596588 41 8 0.000858093 0.000028754 0.000371108 42 6 0.000709602 0.000807055 -0.000929988 43 6 0.000183427 -0.000739187 -0.000001997 44 6 -0.000198894 -0.000019853 -0.000190886 45 6 -0.000124916 -0.000360940 -0.000405629 46 6 0.000109131 0.000462885 -0.000260275 47 1 0.000045786 -0.000197415 0.000551499 48 1 0.000351288 0.000136711 0.000203009 49 1 0.000065970 -0.000404820 -0.000104066 50 1 0.000161958 0.000206876 0.000325979 51 1 0.000355800 0.000299962 -0.000393361 52 8 -0.000252127 -0.001055116 0.000457338 53 8 0.000316937 0.000105032 0.000195628 54 8 -0.000355803 -0.000017874 0.000076214 55 1 -0.000153829 -0.000081177 0.000111406 56 8 -0.000459303 0.000212248 -0.000985804 57 1 -0.000048851 -0.000037303 -0.000174635 58 6 -0.000247631 0.000517108 0.000937873 59 8 -0.000332750 -0.000086857 -0.000150066 60 8 0.000305880 -0.000073759 -0.000566515 61 6 0.000331409 -0.000191108 -0.000444337 62 1 0.000019696 -0.000063676 -0.000009808 63 1 0.000384511 0.000125261 0.000307599 64 1 -0.000017121 -0.000112294 0.000074012 65 6 0.000464700 -0.000002551 -0.000993841 66 6 -0.000154349 -0.000694581 -0.000224848 67 6 0.000110505 0.000427238 -0.000132158 68 6 -0.000078544 0.000198815 0.001827820 69 6 -0.000235896 0.000262589 0.000463361 70 1 -0.000214420 -0.000005009 -0.000112872 71 1 0.000038848 0.000028421 0.000045230 72 1 -0.000007063 0.000156732 0.000059031 73 1 0.000277271 0.000070682 0.000079660 74 1 0.000088923 0.000031022 0.000113417 75 8 -0.000225795 0.000119215 0.000369647 76 8 0.000156866 -0.000061594 0.000367234 77 1 -0.000068094 0.000093584 -0.000030767 78 8 0.000023903 -0.000250413 -0.000069074 79 1 -0.000007124 -0.000128893 -0.000013586 80 8 0.000060231 0.000284259 -0.000781592 81 1 -0.001303726 0.000542239 -0.000943365 82 6 0.001086596 0.000115085 -0.000232786 83 8 -0.000528239 0.000451154 -0.000144356 84 8 -0.000387418 -0.000314950 0.000153812 85 6 0.000059497 -0.000409066 0.000011567 86 1 -0.000015227 0.000038583 0.000013764 87 1 -0.000010461 0.000105387 0.000003646 88 1 -0.000030332 0.000055936 -0.000036276 89 6 -0.000088943 0.000151627 -0.000012057 90 1 -0.000044590 0.000012285 0.000019238 91 1 0.000018062 -0.000071540 0.000009695 92 1 0.000041926 0.000062776 0.000037852 93 19 -0.000293274 -0.000672419 -0.000248241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334205 RMS 0.000542752 Leave Link 716 at Thu Oct 23 14:05:19 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 0.003579425 RMS 0.000731595 Search for a local minimum. Step number 25 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73159D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 24 23 25 ITU= 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00306 0.00316 0.00339 0.00398 Eigenvalues --- 0.00498 0.00512 0.00583 0.00601 0.00659 Eigenvalues --- 0.00735 0.00830 0.00864 0.00912 0.00963 Eigenvalues --- 0.01030 0.01090 0.01233 0.01312 0.01401 Eigenvalues --- 0.01468 0.01494 0.01497 0.01499 0.01510 Eigenvalues --- 0.01524 0.01534 0.01556 0.01590 0.01592 Eigenvalues --- 0.01640 0.01664 0.01695 0.01708 0.01790 Eigenvalues --- 0.01824 0.02013 0.02087 0.02174 0.02223 Eigenvalues --- 0.02247 0.02284 0.02571 0.02659 0.02836 Eigenvalues --- 0.02917 0.03195 0.03276 0.03389 0.03530 Eigenvalues --- 0.03783 0.03900 0.04355 0.04381 0.04472 Eigenvalues --- 0.04499 0.04540 0.04617 0.04710 0.04803 Eigenvalues --- 0.04856 0.04909 0.04941 0.05090 0.05124 Eigenvalues --- 0.05223 0.05327 0.05401 0.05453 0.05571 Eigenvalues --- 0.05627 0.05778 0.05872 0.05951 0.06085 Eigenvalues --- 0.06145 0.06232 0.06517 0.06557 0.06628 Eigenvalues --- 0.06761 0.06912 0.06967 0.07023 0.07057 Eigenvalues --- 0.07144 0.07157 0.07224 0.07258 0.07556 Eigenvalues --- 0.07698 0.07826 0.08067 0.08200 0.08778 Eigenvalues --- 0.09001 0.09205 0.09711 0.09823 0.10111 Eigenvalues --- 0.10322 0.10338 0.10358 0.10466 0.10774 Eigenvalues --- 0.10788 0.10802 0.10804 0.10869 0.11484 Eigenvalues --- 0.11818 0.12004 0.12243 0.13332 0.13751 Eigenvalues --- 0.14875 0.14979 0.15516 0.15669 0.15762 Eigenvalues --- 0.15811 0.15969 0.15987 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16022 0.16036 0.16074 0.16101 0.16403 Eigenvalues --- 0.16617 0.17045 0.17167 0.17467 0.17890 Eigenvalues --- 0.18361 0.18501 0.19082 0.19185 0.19518 Eigenvalues --- 0.19603 0.19647 0.19737 0.20190 0.20447 Eigenvalues --- 0.21117 0.21886 0.23368 0.23557 0.23697 Eigenvalues --- 0.23904 0.24557 0.24614 0.24826 0.24916 Eigenvalues --- 0.24942 0.24983 0.24995 0.25000 0.25007 Eigenvalues --- 0.25100 0.25225 0.25334 0.25506 0.25746 Eigenvalues --- 0.25938 0.26092 0.26194 0.26277 0.26412 Eigenvalues --- 0.26607 0.26648 0.27139 0.27261 0.27538 Eigenvalues --- 0.29076 0.29234 0.29425 0.29877 0.30632 Eigenvalues --- 0.31070 0.31149 0.31316 0.31457 0.31505 Eigenvalues --- 0.31558 0.31588 0.31616 0.31683 0.31730 Eigenvalues --- 0.31832 0.31910 0.31921 0.31944 0.31974 Eigenvalues --- 0.32095 0.32221 0.32561 0.33363 0.33459 Eigenvalues --- 0.33683 0.33985 0.34219 0.34226 0.34237 Eigenvalues --- 0.34241 0.34243 0.34339 0.34409 0.34450 Eigenvalues --- 0.34463 0.34479 0.36293 0.38697 0.39483 Eigenvalues --- 0.39628 0.40195 0.40614 0.41013 0.41083 Eigenvalues --- 0.41600 0.41945 0.42392 0.42772 0.42966 Eigenvalues --- 0.43220 0.43252 0.43389 0.43669 0.43941 Eigenvalues --- 0.44125 0.44258 0.44374 0.44498 0.44939 Eigenvalues --- 0.45288 0.45625 0.45792 0.46963 0.48593 Eigenvalues --- 0.51033 0.52369 0.53091 0.54284 0.55314 Eigenvalues --- 0.55776 0.56552 0.57519 0.57749 0.57999 Eigenvalues --- 0.58058 0.58077 0.58126 0.58188 0.61580 Eigenvalues --- 0.72241 0.79842 0.96017 0.97464 0.98740 Eigenvalues --- 0.99056 2.52853 4.66248 RFO step: Lambda=-1.94235848D-03 EMin= 2.11558830D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.10959905 RMS(Int)= 0.00148960 Iteration 2 RMS(Cart)= 0.00495654 RMS(Int)= 0.00005912 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00005902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005902 ITry= 1 IFail=0 DXMaxC= 6.16D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54196 -0.00006 0.00000 -0.00059 -0.00059 2.54137 R2 2.58370 -0.00166 0.00000 -0.00067 -0.00067 2.58303 R3 2.85477 -0.00009 0.00000 0.00094 0.00094 2.85571 R4 2.88304 0.00059 0.00000 0.00181 0.00181 2.88485 R5 2.06223 0.00002 0.00000 0.00104 0.00104 2.06327 R6 2.71863 -0.00178 0.00000 -0.00014 -0.00014 2.71849 R7 2.66008 -0.00209 0.00000 -0.00460 -0.00460 2.65548 R8 2.88847 0.00028 0.00000 0.00093 0.00093 2.88940 R9 2.07732 0.00006 0.00000 0.00034 0.00034 2.07766 R10 2.67079 -0.00051 0.00000 -0.00019 -0.00019 2.67060 R11 2.85395 0.00114 0.00000 0.00132 0.00132 2.85528 R12 2.07614 0.00003 0.00000 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2.64148 -0.00167 0.00000 -0.00408 -0.00408 2.63740 R32 2.93146 -0.00005 0.00000 -0.00256 -0.00250 2.92896 R33 2.07874 -0.00009 0.00000 0.00051 0.00051 2.07925 R34 2.67444 -0.00206 0.00000 -0.00478 -0.00478 2.66966 R35 2.89958 -0.00061 0.00000 -0.00106 -0.00106 2.89852 R36 2.07801 0.00029 0.00000 0.00124 0.00124 2.07925 R37 2.67896 0.00017 0.00000 -0.00137 -0.00137 2.67758 R38 2.06830 0.00018 0.00000 0.00015 0.00015 2.06845 R39 5.34914 -0.00077 0.00000 -0.02472 -0.02472 5.32442 R40 2.72062 0.00134 0.00000 -0.00291 -0.00291 2.71771 R41 1.85239 0.00025 0.00000 -0.00014 -0.00014 1.85225 R42 1.83478 -0.00010 0.00000 -0.00038 -0.00038 1.83439 R43 2.51739 0.00021 0.00000 0.00000 0.00000 2.51739 R44 2.29838 0.00072 0.00000 0.00138 0.00138 2.29977 R45 2.73400 0.00016 0.00000 0.00079 0.00079 2.73478 R46 2.90520 0.00066 0.00000 -0.00150 -0.00150 2.90370 R47 2.07929 -0.00029 0.00000 -0.00039 -0.00039 2.07890 R48 2.68756 -0.00077 0.00000 0.00034 0.00035 2.68791 R49 2.88625 -0.00017 0.00000 0.00064 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-0.00875 3.13095 D241 -1.04273 -0.00003 0.00000 -0.01027 -0.01027 -1.05299 D242 0.98993 -0.00009 0.00000 0.00499 0.00499 0.99492 D243 -1.18109 0.00008 0.00000 0.00156 0.00156 -1.17953 D244 3.06033 -0.00011 0.00000 0.00178 0.00178 3.06211 D245 3.09917 -0.00006 0.00000 -0.00612 -0.00613 3.09304 D246 0.00839 0.00005 0.00000 -0.00157 -0.00156 0.00683 D247 1.05352 0.00002 0.00000 0.00201 0.00201 1.05553 D248 3.13918 0.00003 0.00000 0.00222 0.00222 3.14140 D249 -1.05545 0.00002 0.00000 0.00216 0.00216 -1.05329 Item Value Threshold Converged? Maximum Force 0.003579 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.615872 0.001800 NO RMS Displacement 0.109621 0.001200 NO Predicted change in Energy=-1.121304D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:05:19 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.170365 -0.397098 2.330249 2 6 0 -4.157217 -0.636522 0.127727 3 6 0 -5.509061 -0.366507 0.783555 4 6 0 -5.561364 -1.074281 2.137875 5 6 0 -4.301766 -0.809203 2.929146 6 1 0 -6.290413 -0.790437 0.136590 7 1 0 -6.425710 -0.675487 2.686610 8 1 0 -4.352482 -0.939767 3.998425 9 1 0 -4.052180 -1.696169 -0.113569 10 8 0 -3.073829 -0.221224 0.978173 11 8 0 -3.981751 0.199675 -0.987903 12 8 0 -5.693806 1.015310 1.015164 13 1 0 -5.425290 1.468128 0.198552 14 8 0 -5.727675 -2.464390 1.849426 15 1 0 -5.793667 -2.950574 2.686194 16 6 0 -1.849531 0.028740 2.928342 17 8 0 -1.476342 -0.239068 4.184830 18 8 0 -1.042993 0.615034 2.224097 19 6 0 -2.250642 -0.850468 5.225639 20 1 0 -2.562501 -1.861277 4.948457 21 1 0 -1.574960 -0.901747 6.079584 22 1 0 -3.113326 -0.231972 5.486997 23 6 0 -2.738136 0.700860 -2.930881 24 6 0 -1.254446 -0.797362 -1.672138 25 6 0 -2.008105 -2.050339 -2.163667 26 6 0 -3.434134 -1.673231 -2.639628 27 6 0 -3.833797 -0.220023 -2.354859 28 1 0 -2.763422 0.634026 -4.026245 29 1 0 -2.094761 -2.705947 -1.284286 30 1 0 -3.394834 -1.739446 -3.737220 31 1 0 -4.780199 -0.021421 -2.867675 32 1 0 -1.605728 -0.591155 -0.659468 33 8 0 -1.434256 0.364132 -2.484411 34 8 0 0.123541 -0.948226 -1.510156 35 8 0 -1.381959 -2.734708 -3.229203 36 1 0 -0.573269 -3.161109 -2.875749 37 8 0 -4.445135 -2.523843 -2.127784 38 1 0 -4.323512 -3.405351 -2.515658 39 6 0 -2.998338 2.161057 -2.535442 40 8 0 -4.042082 2.645818 -3.206422 41 8 0 -2.326130 2.799663 -1.747172 42 6 0 1.887005 0.199472 -2.700876 43 6 0 2.690550 -0.661009 -0.553135 44 6 0 3.021080 -1.918011 -1.371854 45 6 0 1.921909 -2.244780 -2.424353 46 6 0 0.988990 -1.046515 -2.654539 47 1 0 2.714858 -0.017071 -3.392254 48 1 0 3.100660 -2.752580 -0.658665 49 1 0 2.448523 -2.444146 -3.366955 50 1 0 0.418422 -1.152330 -3.577704 51 1 0 1.821491 -0.847141 0.085368 52 8 0 2.408147 0.469448 -1.405234 53 8 0 3.801822 -0.315119 0.214350 54 8 0 4.228959 -1.731005 -2.090198 55 1 0 4.871556 -1.343152 -1.470662 56 8 0 1.104969 -3.355975 -2.057312 57 1 0 1.641933 -4.162372 -2.114450 58 6 0 1.198625 1.430044 -3.288777 59 8 0 1.193806 2.494454 -2.457371 60 8 0 0.778313 1.445370 -4.420338 61 6 0 0.741478 3.736995 -3.052500 62 1 0 1.271429 3.915533 -3.989455 63 1 0 -0.333579 3.693165 -3.234134 64 1 0 0.980203 4.508968 -2.320810 65 6 0 4.743198 -0.147655 2.401449 66 6 0 5.912151 1.862475 1.910926 67 6 0 4.766086 2.408562 1.039249 68 6 0 3.428762 1.779180 1.473282 69 6 0 3.554633 0.244075 1.520929 70 1 0 4.529079 0.189567 3.427668 71 1 0 4.966970 2.118627 0.002235 72 1 0 3.187817 2.124068 2.484814 73 1 0 2.640073 -0.198378 1.931467 74 1 0 6.880217 2.157191 1.493261 75 8 0 5.949471 0.448516 1.938718 76 8 0 5.717978 2.424227 3.195025 77 1 0 6.521061 2.277717 3.720003 78 8 0 4.749908 3.819047 1.066617 79 1 0 4.829357 4.075695 2.001719 80 8 0 2.342975 2.202748 0.653336 81 1 0 2.557338 1.975798 -0.274318 82 6 0 4.891959 -1.669118 2.459507 83 8 0 6.145731 -2.054327 2.699891 84 8 0 3.941669 -2.417919 2.354168 85 6 0 6.346624 -3.476642 2.829855 86 1 0 6.056810 -3.986686 1.908048 87 1 0 7.412078 -3.599947 3.020209 88 1 0 5.755150 -3.869547 3.660310 89 6 0 -4.397362 4.025635 -2.952989 90 1 0 -3.568249 4.681380 -3.226792 91 1 0 -5.265456 4.218603 -3.581145 92 1 0 -4.641965 4.163858 -1.897494 93 19 0 -0.297706 1.807042 0.030746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713495 0.0370093 0.0334084 Leave Link 202 at Thu Oct 23 14:05:19 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9267.6383807520 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= 93 NActive= 93 NUniq= 93 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 Oct 23 14:05:19 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= 883 RedAO= T EigKep= 9.99D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 849 849 849 849 849 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:05:22 2014, MaxMem= 1048576000 cpu: 24.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:05:23 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.003517 0.004200 -0.004932 Rot= 0.999999 0.001151 0.000382 -0.000212 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86709598112 Leave Link 401 at Thu Oct 23 14:05:43 2014, MaxMem= 1048576000 cpu: 159.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 740000000 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= -3496.05800419808 DIIS: error= 3.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05800419808 IErMin= 1 ErrMin= 3.96D-03 ErrMax= 3.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-02 BMatP= 1.91D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 GapD= 0.901 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.58D-04 MaxDP=1.42D-02 OVMax= 3.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.58D-04 CP: 1.00D+00 E= -3496.09206117890 Delta-E= -0.034056980816 Rises=F Damp=F DIIS: error= 6.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09206117890 IErMin= 2 ErrMin= 6.49D-04 ErrMax= 6.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-04 BMatP= 1.91D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03 Coeff-Com: -0.481D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.478D-01 0.105D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=6.47D-03 DE=-3.41D-02 OVMax= 1.36D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.62D-05 CP: 1.00D+00 1.06D+00 E= -3496.09167073947 Delta-E= 0.000390439427 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09206117890 IErMin= 2 ErrMin= 6.49D-04 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 4.51D-04 IDIUse=3 WtCom= 2.21D-01 WtEn= 7.79D-01 Coeff-Com: -0.496D-01 0.688D+00 0.362D+00 Coeff-En: 0.000D+00 0.649D+00 0.351D+00 Coeff: -0.110D-01 0.658D+00 0.353D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=6.09D-03 DE= 3.90D-04 OVMax= 1.14D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 1.08D+00 3.94D-01 E= -3496.09257770874 Delta-E= -0.000906969268 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09257770874 IErMin= 4 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-05 BMatP= 4.51D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: -0.199D-01 0.228D+00 0.196D+00 0.596D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.199D-01 0.228D+00 0.196D+00 0.597D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=1.41D-03 DE=-9.07D-04 OVMax= 2.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.80D-06 CP: 1.00D+00 1.08D+00 4.38D-01 6.84D-01 E= -3496.09260496872 Delta-E= -0.000027259977 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09260496872 IErMin= 5 ErrMin= 5.65D-05 ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 4.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-02 0.557D-01 0.785D-01 0.390D+00 0.481D+00 Coeff: -0.607D-02 0.557D-01 0.785D-01 0.390D+00 0.481D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=3.70D-04 DE=-2.73D-05 OVMax= 7.80D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.08D+00 4.46D-01 7.83D-01 6.06D-01 E= -3496.09261273427 Delta-E= -0.000007765553 Rises=F Damp=F DIIS: error= 9.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09261273427 IErMin= 6 ErrMin= 9.94D-06 ErrMax= 9.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-03 0.247D-02 0.172D-01 0.123D+00 0.224D+00 0.635D+00 Coeff: -0.850D-03 0.247D-02 0.172D-01 0.123D+00 0.224D+00 0.635D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.39D-04 DE=-7.77D-06 OVMax= 3.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.75D-07 CP: 1.00D+00 1.08D+00 4.51D-01 7.95D-01 6.45D-01 CP: 6.64D-01 E= -3496.09261297974 Delta-E= -0.000000245473 Rises=F Damp=F DIIS: error= 8.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09261297974 IErMin= 7 ErrMin= 8.07D-06 ErrMax= 8.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 3.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.603D-02 0.101D-02 0.304D-01 0.851D-01 0.407D+00 Coeff-Com: 0.483D+00 Coeff: 0.230D-03-0.603D-02 0.101D-02 0.304D-01 0.851D-01 0.407D+00 Coeff: 0.483D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=7.00D-05 DE=-2.45D-07 OVMax= 1.50D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.08D+00 4.50D-01 7.97D-01 6.49D-01 CP: 7.58D-01 5.43D-01 E= -3496.09261307505 Delta-E= -0.000000095310 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09261307505 IErMin= 8 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.406D-02-0.151D-02 0.361D-02 0.251D-01 0.173D+00 Coeff-Com: 0.289D+00 0.514D+00 Coeff: 0.242D-03-0.406D-02-0.151D-02 0.361D-02 0.251D-01 0.173D+00 Coeff: 0.289D+00 0.514D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.69D-05 DE=-9.53D-08 OVMax= 3.72D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.74D-08 CP: 1.00D+00 1.08D+00 4.50D-01 7.97D-01 6.54D-01 CP: 7.64D-01 6.07D-01 6.63D-01 E= -3496.09261308360 Delta-E= -0.000000008551 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09261308360 IErMin= 9 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-10 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-04-0.103D-02-0.835D-03-0.255D-02-0.163D-03 0.249D-01 Coeff-Com: 0.681D-01 0.243D+00 0.669D+00 Coeff: 0.790D-04-0.103D-02-0.835D-03-0.255D-02-0.163D-03 0.249D-01 Coeff: 0.681D-01 0.243D+00 0.669D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=3.69D-06 DE=-8.55D-09 OVMax= 8.10D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 1.08D+00 4.50D-01 7.97D-01 6.54D-01 CP: 7.68D-01 6.18D-01 7.33D-01 8.37D-01 E= -3496.09261308490 Delta-E= -0.000000001297 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09261308490 IErMin=10 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-11 BMatP= 6.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-04-0.862D-04-0.253D-03-0.161D-02-0.253D-02-0.469D-02 Coeff-Com: 0.480D-02 0.695D-01 0.339D+00 0.596D+00 Coeff: 0.145D-04-0.862D-04-0.253D-03-0.161D-02-0.253D-02-0.469D-02 Coeff: 0.480D-02 0.695D-01 0.339D+00 0.596D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.30D-06 DE=-1.30D-09 OVMax= 2.85D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.08D+00 4.50D-01 7.98D-01 6.54D-01 CP: 7.69D-01 6.20D-01 7.51D-01 8.86D-01 7.47D-01 E= -3496.09261308475 Delta-E= 0.000000000146 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09261308490 IErMin=11 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 9.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-05 0.992D-04-0.422D-04-0.683D-03-0.162D-02-0.669D-02 Coeff-Com: -0.691D-02 0.912D-02 0.121D+00 0.398D+00 0.487D+00 Coeff: -0.222D-05 0.992D-04-0.422D-04-0.683D-03-0.162D-02-0.669D-02 Coeff: -0.691D-02 0.912D-02 0.121D+00 0.398D+00 0.487D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.83D-09 MaxDP=9.02D-07 DE= 1.46D-10 OVMax= 1.43D-06 SCF Done: E(RB3LYP) = -3496.09261308 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0075 KE= 3.470082581401D+03 PE=-2.670795268456D+04 EE= 1.047413910932D+04 Leave Link 502 at Thu Oct 23 14:11:14 2014, MaxMem= 1048576000 cpu: 2638.8 (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 Oct 23 14:11:15 2014, MaxMem= 1048576000 cpu: 5.4 (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 Oct 23 14:11:15 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 Oct 23 14:12:44 2014, MaxMem= 1048576000 cpu: 715.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.16160112D+00-6.45185377D-01 1.40382393D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295147 0.000041927 -0.001277779 2 6 0.001468367 0.000291828 -0.000586453 3 6 -0.000048417 0.000275870 0.000275285 4 6 0.000058123 -0.000279594 -0.000272237 5 6 0.000053021 0.000875570 0.000838361 6 1 0.000066053 0.000162505 0.000066949 7 1 0.000187640 -0.000175981 0.000246197 8 1 0.000128398 0.000379179 0.000489423 9 1 -0.000119221 0.000697429 0.000277249 10 8 0.000890557 -0.001538479 0.001818769 11 8 -0.004838522 0.000835569 -0.000746251 12 8 0.000418768 -0.000359996 -0.000128378 13 1 -0.000247040 0.000187194 -0.000070188 14 8 0.000016826 -0.000085576 -0.000269616 15 1 -0.000259495 0.000084122 0.000026745 16 6 0.000261463 -0.004198854 0.001136614 17 8 -0.000565284 0.003209909 -0.000798129 18 8 -0.000088888 0.000473861 0.001675887 19 6 -0.000343477 -0.001148787 -0.000431671 20 1 -0.000524025 0.000199151 -0.000564308 21 1 0.000132830 -0.000067963 -0.000199107 22 1 0.000266706 0.000113852 0.000304007 23 6 -0.000739580 -0.000488792 0.000874455 24 6 -0.000521878 0.000961837 0.000897152 25 6 0.000545237 0.000529414 -0.000015993 26 6 0.000786950 0.000245965 -0.000451246 27 6 0.002569887 -0.000810261 0.001533197 28 1 -0.000184206 0.000378114 0.000288375 29 1 -0.000404017 0.000068265 0.000015608 30 1 -0.000101191 0.000119823 0.000027369 31 1 0.000184483 0.000086351 -0.000405044 32 1 -0.001009202 -0.000417026 0.001123834 33 8 0.000325692 -0.001173545 -0.002116911 34 8 -0.000624221 0.000661049 0.000769698 35 8 -0.000864823 0.000126683 -0.000416202 36 1 0.000436345 -0.000433247 0.000362325 37 8 -0.001324014 -0.000508394 -0.000840105 38 1 0.000037858 -0.000254221 0.000040491 39 6 0.002195002 0.002036673 -0.001816236 40 8 -0.000910776 -0.000470941 0.000521007 41 8 -0.000301026 -0.001226924 0.000630594 42 6 0.000866585 0.000030881 -0.000784029 43 6 0.000922933 0.000809717 0.000584269 44 6 0.000365595 -0.000186055 0.000195112 45 6 -0.000021137 0.000589614 -0.000298899 46 6 0.000561230 0.000024518 -0.001180917 47 1 -0.000250808 0.000383326 -0.000083492 48 1 -0.000135235 0.000194348 0.000163732 49 1 0.000172492 -0.000398182 0.000376195 50 1 0.000192259 0.000182604 0.000489455 51 1 0.000719673 -0.000111326 0.000355676 52 8 -0.001625027 0.000452133 -0.000359138 53 8 -0.000244827 -0.000314365 -0.000261382 54 8 -0.000292993 0.000124236 -0.000296451 55 1 -0.000021689 0.000023570 0.000147118 56 8 0.000567043 -0.000465698 0.000089225 57 1 -0.000242058 -0.000392825 -0.000061697 58 6 0.001842053 0.000890960 -0.000526118 59 8 -0.000100029 -0.000454521 0.000217314 60 8 -0.000452558 -0.000652625 -0.000106808 61 6 0.000005269 0.000081422 0.000182266 62 1 -0.000041690 -0.000123570 -0.000008300 63 1 0.000234449 0.000089910 0.000160404 64 1 -0.000084430 -0.000088667 0.000020347 65 6 -0.000028164 0.000084815 0.000059101 66 6 0.000120143 0.000183855 -0.000508391 67 6 0.000000764 0.000301772 -0.000348240 68 6 -0.000264481 0.000014711 -0.001207842 69 6 0.000119121 -0.000273484 -0.000626534 70 1 0.000269274 0.000020307 0.000152572 71 1 -0.000147528 -0.000058271 0.000113233 72 1 -0.000258929 0.000098783 -0.000263814 73 1 -0.000113999 -0.000013346 -0.000213359 74 1 -0.000014268 -0.000015820 0.000162449 75 8 -0.000082888 -0.000430449 0.000365086 76 8 0.000107324 -0.000459642 0.000295877 77 1 0.000076081 0.000105668 0.000202983 78 8 -0.000007071 -0.000236608 -0.000127063 79 1 -0.000002921 0.000040037 0.000052452 80 8 -0.000043246 0.000112256 0.000577216 81 1 0.000849153 -0.000391463 0.001022960 82 6 -0.000181069 0.000373603 0.000332069 83 8 -0.000309717 0.000598281 -0.000263377 84 8 0.000090355 -0.000652395 0.000069139 85 6 0.000234715 -0.000267548 0.000006753 86 1 0.000037388 0.000017300 0.000001834 87 1 -0.000026987 -0.000072989 -0.000000597 88 1 0.000002969 0.000019947 -0.000004687 89 6 -0.000103768 -0.000417384 0.000293053 90 1 0.000051965 0.000002583 -0.000015167 91 1 -0.000003578 -0.000040422 0.000009388 92 1 0.000022419 0.000090889 0.000010877 93 19 -0.000636203 0.001172052 -0.001995589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004838522 RMS 0.000733009 Leave Link 716 at Thu Oct 23 14:12:44 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 0.008093950 RMS 0.001061282 Search for a local minimum. Step number 26 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10613D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 24 23 25 26 DE= -1.07D-03 DEPred=-1.12D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 1.7838D-01 1.1791D+00 Trust test= 9.54D-01 RLast= 3.93D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 ITU= 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00305 0.00319 0.00338 0.00377 Eigenvalues --- 0.00411 0.00502 0.00515 0.00582 0.00650 Eigenvalues --- 0.00714 0.00835 0.00864 0.00951 0.00990 Eigenvalues --- 0.01068 0.01154 0.01285 0.01327 0.01412 Eigenvalues --- 0.01485 0.01494 0.01497 0.01509 0.01511 Eigenvalues --- 0.01524 0.01553 0.01555 0.01591 0.01602 Eigenvalues --- 0.01659 0.01678 0.01705 0.01716 0.01812 Eigenvalues --- 0.01911 0.02033 0.02088 0.02186 0.02224 Eigenvalues --- 0.02252 0.02364 0.02636 0.02715 0.02916 Eigenvalues --- 0.02983 0.03185 0.03290 0.03383 0.03550 Eigenvalues --- 0.03787 0.03985 0.04351 0.04372 0.04476 Eigenvalues --- 0.04507 0.04542 0.04611 0.04716 0.04818 Eigenvalues --- 0.04852 0.04914 0.04951 0.05088 0.05135 Eigenvalues --- 0.05231 0.05328 0.05404 0.05441 0.05607 Eigenvalues --- 0.05634 0.05783 0.05880 0.05954 0.06067 Eigenvalues --- 0.06202 0.06330 0.06522 0.06574 0.06740 Eigenvalues --- 0.06778 0.06944 0.07016 0.07041 0.07065 Eigenvalues --- 0.07159 0.07215 0.07257 0.07482 0.07620 Eigenvalues --- 0.07828 0.07845 0.08071 0.08196 0.08841 Eigenvalues --- 0.09075 0.09212 0.09776 0.09815 0.10125 Eigenvalues --- 0.10327 0.10349 0.10361 0.10473 0.10782 Eigenvalues --- 0.10796 0.10803 0.10807 0.10868 0.11585 Eigenvalues --- 0.11827 0.12001 0.12266 0.13448 0.13838 Eigenvalues --- 0.14894 0.15119 0.15473 0.15673 0.15767 Eigenvalues --- 0.15826 0.15975 0.15987 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16020 Eigenvalues --- 0.16033 0.16041 0.16067 0.16102 0.16462 Eigenvalues --- 0.16626 0.17074 0.17309 0.17463 0.18129 Eigenvalues --- 0.18394 0.18533 0.19092 0.19170 0.19488 Eigenvalues --- 0.19593 0.19658 0.19735 0.20219 0.20450 Eigenvalues --- 0.21110 0.22715 0.23358 0.23543 0.23739 Eigenvalues --- 0.23964 0.24607 0.24832 0.24850 0.24932 Eigenvalues --- 0.24981 0.24992 0.24998 0.25000 0.25092 Eigenvalues --- 0.25174 0.25315 0.25496 0.25671 0.25920 Eigenvalues --- 0.26017 0.26115 0.26256 0.26397 0.26589 Eigenvalues --- 0.26644 0.26983 0.27148 0.27441 0.27553 Eigenvalues --- 0.29098 0.29242 0.29494 0.30142 0.30685 Eigenvalues --- 0.31098 0.31161 0.31349 0.31472 0.31516 Eigenvalues --- 0.31558 0.31589 0.31620 0.31696 0.31730 Eigenvalues --- 0.31837 0.31912 0.31919 0.31949 0.32041 Eigenvalues --- 0.32095 0.32220 0.32591 0.33407 0.33566 Eigenvalues --- 0.33681 0.33985 0.34219 0.34226 0.34237 Eigenvalues --- 0.34241 0.34245 0.34339 0.34414 0.34451 Eigenvalues --- 0.34463 0.34620 0.36312 0.38724 0.39461 Eigenvalues --- 0.39703 0.40335 0.40762 0.41018 0.41073 Eigenvalues --- 0.41775 0.42186 0.42649 0.42846 0.42942 Eigenvalues --- 0.43207 0.43288 0.43542 0.43650 0.43919 Eigenvalues --- 0.44114 0.44243 0.44351 0.44766 0.45182 Eigenvalues --- 0.45473 0.45651 0.45782 0.47132 0.47958 Eigenvalues --- 0.51010 0.52350 0.53069 0.54268 0.55349 Eigenvalues --- 0.56138 0.56572 0.57437 0.57748 0.57988 Eigenvalues --- 0.58035 0.58080 0.58127 0.58188 0.63403 Eigenvalues --- 0.71131 0.80685 0.96121 0.97461 0.98742 Eigenvalues --- 0.99026 2.54263 4.87948 RFO step: Lambda=-2.24742895D-03 EMin= 1.32792112D-03 Quartic linear search produced a step of 0.04503. Iteration 1 RMS(Cart)= 0.13119016 RMS(Int)= 0.00247206 Iteration 2 RMS(Cart)= 0.00541719 RMS(Int)= 0.00017856 Iteration 3 RMS(Cart)= 0.00001679 RMS(Int)= 0.00017830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017830 ITry= 1 IFail=0 DXMaxC= 9.67D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54137 -0.00068 -0.00003 -0.00125 -0.00127 2.54010 R2 2.58303 0.00164 -0.00003 -0.00143 -0.00146 2.58157 R3 2.85571 -0.00071 0.00004 -0.00165 -0.00161 2.85410 R4 2.88485 0.00049 0.00008 0.00217 0.00224 2.88709 R5 2.06327 -0.00075 0.00005 -0.00027 -0.00023 2.06305 R6 2.71849 0.00285 -0.00001 0.00323 0.00321 2.72170 R7 2.65548 0.00229 -0.00021 -0.00545 -0.00565 2.64983 R8 2.88940 -0.00042 0.00004 0.00110 0.00113 2.89054 R9 2.07766 -0.00015 0.00002 0.00001 0.00002 2.07768 R10 2.67060 -0.00023 -0.00001 0.00027 0.00026 2.67086 R11 2.85528 -0.00123 0.00006 0.00092 0.00100 2.85627 R12 2.07633 -0.00009 0.00001 -0.00018 -0.00018 2.07615 R13 2.70123 0.00008 -0.00005 -0.00068 -0.00073 2.70049 R14 2.03791 0.00043 0.00004 0.00244 0.00248 2.04038 R15 2.71661 0.00198 -0.00003 0.00156 0.00153 2.71814 R16 1.83605 0.00008 -0.00002 -0.00017 -0.00019 1.83587 R17 1.83304 0.00000 -0.00002 -0.00042 -0.00044 1.83260 R18 2.52811 -0.00234 -0.00006 -0.00228 -0.00234 2.52577 R19 2.30686 -0.00080 0.00006 0.00116 0.00122 2.30809 R20 2.71005 -0.00001 -0.00002 0.00023 0.00021 2.71026 R21 2.06648 0.00011 0.00003 0.00003 0.00006 2.06654 R22 2.06006 -0.00007 0.00000 -0.00002 -0.00002 2.06004 R23 2.06583 -0.00007 0.00000 0.00045 0.00045 2.06628 R24 2.91551 0.00036 0.00018 0.00334 0.00325 2.91876 R25 2.07434 -0.00031 0.00001 -0.00029 -0.00028 2.07405 R26 2.68103 -0.00153 -0.00005 -0.00206 -0.00235 2.67868 R27 2.90075 -0.00030 0.00014 0.00218 0.00231 2.90306 R28 2.91505 0.00123 -0.00005 0.00252 0.00266 2.91771 R29 2.06268 -0.00014 -0.00016 -0.00072 -0.00088 2.06179 R30 2.69985 -0.00170 0.00002 0.00024 0.00030 2.70016 R31 2.63740 0.00261 -0.00018 0.00009 -0.00009 2.63731 R32 2.92896 0.00100 -0.00011 -0.00296 -0.00283 2.92612 R33 2.07925 0.00000 0.00002 0.00094 0.00097 2.08022 R34 2.66966 0.00000 -0.00022 -0.00486 -0.00508 2.66458 R35 2.89852 0.00001 -0.00005 -0.00091 -0.00093 2.89759 R36 2.07925 -0.00004 0.00006 0.00128 0.00133 2.08058 R37 2.67758 0.00109 -0.00006 -0.00054 -0.00060 2.67698 R38 2.06845 0.00005 0.00001 -0.00001 -0.00001 2.06845 R39 5.32442 0.00021 -0.00111 0.02311 0.02200 5.34642 R40 2.71771 0.00291 -0.00013 -0.00023 -0.00036 2.71735 R41 1.85225 0.00068 -0.00001 0.00073 0.00073 1.85297 R42 1.83439 0.00022 -0.00002 -0.00017 -0.00019 1.83421 R43 2.51739 0.00003 0.00000 -0.00021 -0.00021 2.51718 R44 2.29977 -0.00040 0.00006 0.00171 0.00177 2.30154 R45 2.73478 -0.00030 0.00004 0.00057 0.00060 2.73539 R46 2.90370 0.00147 -0.00007 0.00284 0.00278 2.90648 R47 2.07890 -0.00021 -0.00002 -0.00043 -0.00045 2.07845 R48 2.68791 0.00066 0.00002 0.00303 0.00303 2.69094 R49 2.88689 -0.00081 0.00003 -0.00089 -0.00086 2.88603 R50 2.90281 -0.00056 0.00013 0.00118 0.00132 2.90413 R51 2.06802 -0.00035 -0.00002 -0.00051 -0.00053 2.06749 R52 2.72786 0.00107 -0.00008 0.00002 -0.00007 2.72779 R53 2.63452 -0.00037 0.00009 0.00209 0.00217 2.63670 R54 2.94137 -0.00008 0.00014 0.00237 0.00251 2.94388 R55 2.07997 -0.00005 0.00001 -0.00008 -0.00007 2.07989 R56 2.67912 -0.00017 -0.00002 -0.00066 -0.00068 2.67845 R57 2.90254 0.00100 -0.00007 0.00037 0.00030 2.90284 R58 2.07489 -0.00017 0.00003 0.00030 0.00034 2.07523 R59 2.69699 0.00049 -0.00008 -0.00093 -0.00101 2.69598 R60 2.06056 -0.00053 0.00002 -0.00009 -0.00007 2.06049 R61 2.72602 -0.00051 0.00010 0.00057 0.00067 2.72669 R62 1.83915 0.00009 -0.00001 -0.00028 -0.00029 1.83886 R63 1.83398 0.00020 -0.00002 -0.00024 -0.00026 1.83372 R64 2.55234 -0.00004 -0.00001 0.00025 0.00024 2.55258 R65 2.28127 0.00025 0.00000 -0.00003 -0.00003 2.28124 R66 2.74022 -0.00021 -0.00004 -0.00094 -0.00098 2.73925 R67 2.06197 -0.00003 -0.00001 -0.00055 -0.00056 2.06141 R68 2.06202 -0.00026 0.00002 0.00072 0.00074 2.06276 R69 2.05998 -0.00007 0.00000 -0.00019 -0.00019 2.05978 R70 2.89162 0.00052 0.00001 0.00286 0.00287 2.89449 R71 2.08101 0.00010 0.00000 0.00027 0.00027 2.08127 R72 2.68888 -0.00033 -0.00012 -0.00417 -0.00429 2.68459 R73 2.89094 -0.00005 0.00000 -0.00025 -0.00025 2.89069 R74 2.91011 0.00033 -0.00004 0.00023 0.00020 2.91031 R75 2.06876 -0.00008 0.00002 0.00005 0.00006 2.06882 R76 2.67344 -0.00010 -0.00009 -0.00159 -0.00168 2.67177 R77 2.67393 0.00029 0.00002 0.00051 0.00053 2.67446 R78 2.91100 0.00006 0.00001 -0.00153 -0.00151 2.90949 R79 2.06993 -0.00012 0.00002 0.00017 0.00019 2.07012 R80 2.66611 -0.00019 -0.00004 -0.00085 -0.00088 2.66523 R81 2.91206 -0.00020 0.00009 -0.00294 -0.00285 2.90920 R82 2.07026 -0.00015 0.00001 -0.00002 -0.00001 2.07026 R83 2.69288 -0.00162 0.00021 0.00227 0.00248 2.69536 R84 2.07072 0.00002 -0.00003 -0.00092 -0.00096 2.06976 R85 1.83412 0.00016 -0.00002 -0.00042 -0.00044 1.83368 R86 1.83857 0.00006 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-0.05494 -2.36936 D94 1.88184 -0.00090 -0.00143 -0.05128 -0.05274 1.82911 D95 -2.41077 -0.00025 -0.00131 -0.04994 -0.05138 -2.46215 D96 -0.30281 -0.00032 -0.00130 -0.05488 -0.05622 -0.35903 D97 -2.32033 -0.00123 -0.00167 -0.05786 -0.05949 -2.37983 D98 -0.32976 -0.00059 -0.00155 -0.05652 -0.05813 -0.38789 D99 1.77820 -0.00065 -0.00154 -0.06146 -0.06298 1.71522 D100 1.22712 0.00048 -0.00092 -0.03011 -0.03080 1.19633 D101 -2.91020 0.00022 -0.00069 -0.02813 -0.02907 -2.93927 D102 -0.85060 -0.00034 -0.00075 -0.03260 -0.03334 -0.88394 D103 -1.15236 -0.00282 -0.00030 -0.01739 -0.01779 -1.17014 D104 0.92318 0.00089 0.00005 0.00818 0.00782 0.93101 D105 2.98666 -0.00094 0.00039 0.00344 0.00358 2.99024 D106 3.13582 -0.00238 -0.00049 -0.01925 -0.01962 3.11620 D107 -1.07183 0.00133 -0.00014 0.00632 0.00599 -1.06584 D108 0.99165 -0.00049 0.00020 0.00157 0.00175 0.99340 D109 1.07878 -0.00192 -0.00053 -0.01684 -0.01731 1.06147 D110 -3.12886 0.00179 -0.00018 0.00873 0.00830 -3.12057 D111 -1.06539 -0.00004 0.00016 0.00399 0.00405 -1.06133 D112 -1.17244 -0.00014 0.00028 0.01347 0.01354 -1.15890 D113 2.87107 0.00049 0.00025 0.00810 0.00860 2.87966 D114 0.88089 -0.00015 0.00028 0.00953 0.00978 0.89068 D115 1.97786 0.00205 0.00014 0.00687 0.00704 1.98489 D116 -2.30292 0.00140 0.00005 0.00589 0.00591 -2.29700 D117 -0.16315 0.00120 0.00004 -0.00095 -0.00091 -0.16406 D118 -3.12546 -0.00105 0.00115 -0.02568 -0.02456 3.13317 D119 -0.01544 0.00043 -0.00091 0.01496 0.01407 -0.00137 D120 1.06748 0.00005 0.00026 0.00988 0.01014 1.07762 D121 -3.13227 0.00001 0.00027 0.00996 0.01023 -3.12204 D122 -1.04454 0.00005 0.00027 0.01046 0.01073 -1.03381 D123 2.86908 0.00051 -0.00083 -0.01018 -0.01102 2.85806 D124 0.85483 0.00007 -0.00077 -0.00719 -0.00796 0.84687 D125 -1.26892 0.00047 -0.00075 -0.00345 -0.00419 -1.27311 D126 0.79082 0.00056 -0.00049 -0.01043 -0.01091 0.77990 D127 -1.22343 0.00011 -0.00044 -0.00744 -0.00785 -1.23128 D128 2.93601 0.00051 -0.00041 -0.00370 -0.00408 2.93192 D129 -1.39872 0.00047 -0.00064 -0.00942 -0.01007 -1.40879 D130 2.87022 0.00003 -0.00059 -0.00644 -0.00701 2.86321 D131 0.74647 0.00043 -0.00056 -0.00269 -0.00324 0.74323 D132 0.58569 0.00039 0.00033 0.02410 0.02444 0.61012 D133 -1.46982 0.00037 0.00057 0.02123 0.02182 -1.44800 D134 2.79895 0.00129 0.00041 0.02375 0.02416 2.82312 D135 2.14778 0.00002 0.00041 -0.01321 -0.01281 2.13497 D136 -1.06512 0.00046 -0.00037 0.03045 0.03007 -1.03505 D137 -2.09356 0.00014 0.00049 -0.00957 -0.00908 -2.10264 D138 0.97672 0.00058 -0.00029 0.03410 0.03380 1.01052 D139 -0.02909 -0.00061 0.00043 -0.01157 -0.01112 -0.04021 D140 3.04120 -0.00017 -0.00036 0.03210 0.03176 3.07296 D141 1.17839 0.00035 0.00030 0.00449 0.00481 1.18319 D142 -0.91349 0.00018 0.00011 0.00516 0.00528 -0.90822 D143 -3.03143 0.00018 0.00030 0.00607 0.00637 -3.02505 D144 -0.93161 0.00021 0.00042 0.00536 0.00582 -0.92579 D145 -3.02349 0.00005 0.00024 0.00604 0.00629 -3.01720 D146 1.14176 0.00005 0.00043 0.00695 0.00739 1.14915 D147 -2.98274 -0.00044 0.00063 0.00356 0.00421 -2.97853 D148 1.20856 -0.00060 0.00044 0.00423 0.00468 1.21324 D149 -0.90937 -0.00060 0.00063 0.00515 0.00578 -0.90360 D150 0.48060 -0.00019 -0.00038 -0.02334 -0.02371 0.45689 D151 -1.64198 -0.00037 -0.00039 -0.02452 -0.02488 -1.66686 D152 2.55583 -0.00143 -0.00037 -0.02196 -0.02231 2.53352 D153 -2.52939 0.00010 -0.00101 0.00547 0.00444 -2.52495 D154 -0.41471 -0.00045 -0.00076 0.00645 0.00570 -0.40901 D155 1.64865 0.00088 -0.00101 0.00360 0.00260 1.65126 D156 0.27345 -0.00028 -0.00046 0.00915 0.00870 0.28215 D157 2.31722 -0.00004 -0.00048 0.00997 0.00948 2.32670 D158 -1.84127 -0.00053 -0.00039 0.00957 0.00918 -1.83209 D159 2.34110 -0.00011 -0.00032 0.00965 0.00934 2.35045 D160 -1.89831 0.00013 -0.00034 0.01047 0.01013 -1.88818 D161 0.22639 -0.00036 -0.00025 0.01007 0.00982 0.23621 D162 -1.83592 -0.00002 -0.00045 0.00931 0.00887 -1.82705 D163 0.20785 0.00022 -0.00047 0.01013 0.00966 0.21751 D164 2.33254 -0.00027 -0.00038 0.00973 0.00935 2.34190 D165 0.80128 -0.00027 -0.00008 -0.00101 -0.00108 0.80021 D166 2.93436 0.00025 -0.00001 0.00179 0.00177 2.93613 D167 -1.26794 0.00004 0.00002 0.00013 0.00016 -1.26778 D168 -1.30025 -0.00105 0.00057 -0.01611 -0.01555 -1.31580 D169 0.72866 0.00020 0.00045 -0.00938 -0.00894 0.71972 D170 2.84554 -0.00008 0.00052 -0.01063 -0.01012 2.83541 D171 2.95468 -0.00088 0.00050 -0.01641 -0.01590 2.93878 D172 -1.29959 0.00038 0.00038 -0.00968 -0.00930 -1.30889 D173 0.81729 0.00010 0.00044 -0.01093 -0.01048 0.80680 D174 0.87280 -0.00087 0.00054 -0.01568 -0.01513 0.85766 D175 2.90171 0.00038 0.00043 -0.00895 -0.00853 2.89318 D176 -1.26460 0.00010 0.00049 -0.01020 -0.00971 -1.27431 D177 -1.21908 0.00034 -0.00057 -0.01795 -0.01853 -1.23761 D178 2.90905 -0.00023 -0.00043 -0.01834 -0.01875 2.89030 D179 0.86121 -0.00040 -0.00038 -0.01824 -0.01862 0.84258 D180 2.62536 -0.00045 -0.00135 -0.01044 -0.01178 2.61358 D181 -1.56413 -0.00048 -0.00129 -0.00968 -0.01098 -1.57511 D182 0.56772 -0.00052 -0.00105 -0.01156 -0.01261 0.55511 D183 2.97933 0.00022 -0.00047 0.03070 0.03025 3.00958 D184 -0.08881 -0.00018 0.00034 -0.01422 -0.01390 -0.10271 D185 -0.87477 0.00011 0.00116 0.04001 0.04117 -0.83360 D186 1.24165 0.00014 0.00116 0.03823 0.03938 1.28103 D187 -2.95698 0.00001 0.00104 0.03532 0.03636 -2.92062 D188 -3.05089 -0.00014 0.00084 0.01227 0.01310 -3.03779 D189 1.11408 0.00002 0.00070 0.01639 0.01708 1.13115 D190 -0.99568 -0.00011 0.00067 0.01359 0.01425 -0.98143 D191 1.12734 -0.00023 0.00071 0.00902 0.00974 1.13708 D192 -0.99088 -0.00007 0.00058 0.01314 0.01372 -0.97716 D193 -3.10063 -0.00020 0.00054 0.01034 0.01089 -3.08974 D194 -1.01936 0.00012 0.00052 0.00469 0.00522 -1.01414 D195 -3.13758 0.00027 0.00038 0.00880 0.00919 -3.12838 D196 1.03586 0.00014 0.00035 0.00600 0.00636 1.04222 D197 1.03622 0.00002 -0.00028 -0.01149 -0.01179 1.02443 D198 -1.04826 -0.00010 -0.00024 -0.01102 -0.01126 -1.05952 D199 -3.09699 0.00050 -0.00032 -0.01237 -0.01269 -3.10968 D200 2.67755 -0.00026 -0.00107 -0.05180 -0.05289 2.62466 D201 -0.51770 -0.00013 -0.00126 -0.04430 -0.04559 -0.56329 D202 -1.56197 0.00012 -0.00146 -0.05990 -0.06135 -1.62333 D203 1.52596 0.00025 -0.00165 -0.05240 -0.05405 1.47190 D204 0.52002 -0.00034 -0.00129 -0.05543 -0.05670 0.46332 D205 -2.67524 -0.00022 -0.00147 -0.04793 -0.04940 -2.72464 D206 2.95807 0.00004 0.00019 0.00636 0.00655 2.96462 D207 0.89590 0.00007 0.00009 0.00517 0.00526 0.90117 D208 -1.13115 0.00002 0.00011 0.00406 0.00417 -1.12699 D209 0.92408 -0.00004 0.00020 0.00591 0.00611 0.93019 D210 -1.13809 -0.00002 0.00010 0.00472 0.00482 -1.13327 D211 3.11804 -0.00006 0.00012 0.00360 0.00372 3.12176 D212 -1.22675 0.00021 0.00010 0.00524 0.00534 -1.22141 D213 2.99427 0.00023 0.00000 0.00405 0.00405 2.99832 D214 0.96721 0.00018 0.00002 0.00293 0.00295 0.97016 D215 -1.00419 0.00002 -0.00009 0.00049 0.00042 -1.00377 D216 -3.09579 -0.00005 -0.00005 0.00035 0.00031 -3.09548 D217 1.07915 0.00023 -0.00007 0.00011 0.00005 1.07920 D218 -2.91504 -0.00003 0.00024 0.00978 0.01002 -2.90502 D219 -0.82651 0.00019 0.00016 0.00892 0.00908 -0.81743 D220 1.21554 -0.00006 0.00022 0.00980 0.01002 1.22557 D221 -0.89854 -0.00008 0.00008 -0.00527 -0.00518 -0.90372 D222 1.15723 0.00010 0.00003 -0.00479 -0.00475 1.15248 D223 -3.09144 0.00005 -0.00009 -0.00541 -0.00550 -3.09694 D224 1.15563 -0.00008 0.00011 -0.00501 -0.00490 1.15073 D225 -3.07179 0.00010 0.00007 -0.00453 -0.00446 -3.07626 D226 -1.03727 0.00005 -0.00006 -0.00515 -0.00522 -1.04249 D227 -3.06715 -0.00013 0.00015 -0.00294 -0.00279 -3.06994 D228 -1.01138 0.00006 0.00010 -0.00246 -0.00235 -1.01374 D229 1.02313 0.00000 -0.00002 -0.00309 -0.00311 1.02003 D230 -0.82363 0.00003 -0.00003 -0.00396 -0.00399 -0.82762 D231 1.33894 0.00000 -0.00010 -0.00835 -0.00845 1.33049 D232 -2.86395 -0.00004 -0.00001 -0.00527 -0.00528 -2.86922 D233 -1.12723 -0.00018 -0.00028 -0.00353 -0.00381 -1.13105 D234 0.93696 0.00006 -0.00047 -0.00341 -0.00389 0.93307 D235 3.03620 0.00004 -0.00054 -0.00117 -0.00171 3.03448 D236 3.08759 -0.00027 -0.00021 -0.00180 -0.00201 3.08558 D237 -1.13140 -0.00003 -0.00040 -0.00168 -0.00208 -1.13349 D238 0.96783 -0.00005 -0.00047 0.00056 0.00009 0.96793 D239 1.06676 -0.00015 -0.00021 -0.00185 -0.00206 1.06471 D240 3.13095 0.00009 -0.00039 -0.00174 -0.00214 3.12882 D241 -1.05299 0.00007 -0.00046 0.00051 0.00004 -1.05295 D242 0.99492 0.00005 0.00022 0.00882 0.00904 1.00395 D243 -1.17953 0.00008 0.00007 0.00689 0.00697 -1.17256 D244 3.06211 0.00005 0.00008 0.00642 0.00650 3.06861 D245 3.09304 0.00016 -0.00028 -0.00109 -0.00134 3.09170 D246 0.00683 -0.00002 -0.00007 -0.00847 -0.00856 -0.00173 D247 1.05553 0.00002 0.00009 0.00336 0.00345 1.05899 D248 3.14140 0.00002 0.00010 0.00383 0.00393 -3.13786 D249 -1.05329 0.00003 0.00010 0.00403 0.00412 -1.04916 Item Value Threshold Converged? Maximum Force 0.008094 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.967240 0.001800 NO RMS Displacement 0.131929 0.001200 NO Predicted change in Energy=-1.562695D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:12:45 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.211588 -0.477395 2.260188 2 6 0 -4.265514 -0.633907 0.075801 3 6 0 -5.573980 -0.270134 0.775594 4 6 0 -5.642890 -0.991901 2.122443 5 6 0 -4.350210 -0.820520 2.886749 6 1 0 -6.405903 -0.621406 0.148435 7 1 0 -6.466093 -0.543351 2.695308 8 1 0 -4.382787 -0.940167 3.959329 9 1 0 -4.246448 -1.694215 -0.183483 10 8 0 -3.133951 -0.311434 0.906422 11 8 0 -4.078967 0.200500 -1.035600 12 8 0 -5.644821 1.118351 1.029902 13 1 0 -5.379195 1.558704 0.205681 14 8 0 -5.907591 -2.363215 1.819813 15 1 0 -6.018671 -2.850701 2.650763 16 6 0 -1.863129 -0.111417 2.833597 17 8 0 -1.467362 -0.467455 4.059587 18 8 0 -1.102569 0.583441 2.177470 19 6 0 -2.207049 -1.235426 5.018773 20 1 0 -2.531411 -2.191262 4.597990 21 1 0 -1.505462 -1.413589 5.833886 22 1 0 -3.060423 -0.667377 5.399115 23 6 0 -2.730706 0.722070 -2.922937 24 6 0 -1.264076 -0.774201 -1.651225 25 6 0 -2.019998 -2.039544 -2.110989 26 6 0 -3.420245 -1.663666 -2.654757 27 6 0 -3.840214 -0.212451 -2.392582 28 1 0 -2.761394 0.706948 -4.019946 29 1 0 -2.149211 -2.650926 -1.204741 30 1 0 -3.328244 -1.730922 -3.749837 31 1 0 -4.762882 -0.022575 -2.950008 32 1 0 -1.631372 -0.532078 -0.652791 33 8 0 -1.424770 0.355349 -2.511423 34 8 0 0.110677 -0.930286 -1.468451 35 8 0 -1.376998 -2.790028 -3.116735 36 1 0 -0.573699 -3.190676 -2.722181 37 8 0 -4.450081 -2.520231 -2.193791 38 1 0 -4.295673 -3.401465 -2.570204 39 6 0 -2.969738 2.166980 -2.459140 40 8 0 -4.041416 2.681837 -3.059763 41 8 0 -2.280199 2.758911 -1.648281 42 6 0 1.908087 0.149715 -2.689310 43 6 0 2.692497 -0.633798 -0.504797 44 6 0 3.002293 -1.926244 -1.276397 45 6 0 1.896367 -2.280702 -2.314726 46 6 0 0.985195 -1.077453 -2.600392 47 1 0 2.742470 -0.109295 -3.357468 48 1 0 3.071738 -2.734266 -0.532307 49 1 0 2.419499 -2.533204 -3.246679 50 1 0 0.421690 -1.213095 -3.523952 51 1 0 1.826318 -0.782700 0.146775 52 8 0 2.415761 0.466537 -1.397173 53 8 0 3.813776 -0.271511 0.242391 54 8 0 4.211377 -1.782374 -2.001906 55 1 0 4.858985 -1.380084 -1.397214 56 8 0 1.058619 -3.357988 -1.898830 57 1 0 1.573096 -4.179993 -1.933808 58 6 0 1.252157 1.365693 -3.340126 59 8 0 1.243371 2.461306 -2.550111 60 8 0 0.819634 1.330383 -4.466607 61 6 0 0.786591 3.679020 -3.190197 62 1 0 1.283858 3.804473 -4.152977 63 1 0 -0.294960 3.639891 -3.332419 64 1 0 1.056762 4.482645 -2.505162 65 6 0 4.770627 -0.050354 2.420805 66 6 0 5.972039 1.923400 1.864348 67 6 0 4.839829 2.455403 0.966076 68 6 0 3.491955 1.869351 1.424610 69 6 0 3.585460 0.336392 1.530916 70 1 0 4.558334 0.315729 3.437621 71 1 0 5.037966 2.119726 -0.057690 72 1 0 3.261755 2.258813 2.422368 73 1 0 2.663992 -0.071373 1.960149 74 1 0 6.947076 2.186651 1.441820 75 8 0 5.985388 0.511929 1.945019 76 8 0 5.780138 2.537481 3.124922 77 1 0 6.580754 2.406009 3.657171 78 8 0 4.849942 3.865436 0.936598 79 1 0 4.926813 4.157658 1.861329 80 8 0 2.411158 2.282489 0.590587 81 1 0 2.610714 2.011292 -0.328135 82 6 0 4.886283 -1.572453 2.519699 83 8 0 6.137114 -1.990699 2.703001 84 8 0 3.907664 -2.292160 2.482477 85 6 0 6.300434 -3.414761 2.868108 86 1 0 5.946871 -3.942725 1.979285 87 1 0 7.370062 -3.566176 3.007566 88 1 0 5.740737 -3.761815 3.739815 89 6 0 -4.397509 4.040784 -2.710870 90 1 0 -3.588189 4.720626 -2.985108 91 1 0 -5.296162 4.258513 -3.285589 92 1 0 -4.592748 4.116385 -1.638962 93 19 0 -0.215487 1.822444 0.022412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0723603 0.0367681 0.0332783 Leave Link 202 at Thu Oct 23 14:12:45 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9269.2428236381 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= 93 NActive= 93 NUniq= 93 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 Oct 23 14:12:45 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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 833 834 834 834 834 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:12:48 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:12:48 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.005258 0.006446 -0.000778 Rot= 0.999998 0.002046 0.000441 0.000022 Ang= 0.24 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86777864447 Leave Link 401 at Thu Oct 23 14:13:08 2014, MaxMem= 1048576000 cpu: 156.5 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.03144536364 DIIS: error= 3.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03144536364 IErMin= 1 ErrMin= 3.88D-03 ErrMax= 3.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-02 BMatP= 3.29D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 GapD= 0.902 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.52D-04 MaxDP=2.83D-02 OVMax= 4.49D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.52D-04 CP: 9.99D-01 E= -3496.09298958917 Delta-E= -0.061544225531 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09298958917 IErMin= 2 ErrMin= 3.94D-04 ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-04 BMatP= 3.29D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: -0.590D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=4.04D-03 DE=-6.15D-02 OVMax= 6.97D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.99D-05 CP: 9.99D-01 1.07D+00 E= -3496.09308721072 Delta-E= -0.000097621552 Rises=F Damp=F DIIS: error= 7.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09308721072 IErMin= 2 ErrMin= 3.94D-04 ErrMax= 7.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 6.59D-04 IDIUse=3 WtCom= 2.69D-01 WtEn= 7.31D-01 Coeff-Com: -0.481D-01 0.631D+00 0.417D+00 Coeff-En: 0.000D+00 0.457D+00 0.543D+00 Coeff: -0.130D-01 0.504D+00 0.509D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=3.63D-03 DE=-9.76D-05 OVMax= 6.47D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 9.99D-01 1.09D+00 3.11D-01 E= -3496.09370417064 Delta-E= -0.000616959916 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09370417064 IErMin= 4 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-04 BMatP= 6.59D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.151D-01 0.164D+00 0.333D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.222D+00 0.778D+00 Coeff: -0.150D-01 0.164D+00 0.333D+00 0.518D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=1.74D-03 DE=-6.17D-04 OVMax= 3.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.11D-06 CP: 9.99D-01 1.09D+00 5.14D-01 6.21D-01 E= -3496.09388153066 Delta-E= -0.000177360016 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09388153066 IErMin= 5 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 2.46D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.491D-01 0.185D+00 0.350D+00 0.421D+00 Coeff: -0.542D-02 0.491D-01 0.185D+00 0.350D+00 0.421D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=5.07D-04 DE=-1.77D-04 OVMax= 7.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 9.99D-01 1.09D+00 5.22D-01 6.79D-01 5.53D-01 E= -3496.09389301036 Delta-E= -0.000011479702 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09389301036 IErMin= 6 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-04-0.499D-02 0.319D-01 0.792D-01 0.188D+00 0.706D+00 Coeff: -0.958D-04-0.499D-02 0.319D-01 0.792D-01 0.188D+00 0.706D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.86D-07 MaxDP=9.89D-05 DE=-1.15D-05 OVMax= 1.90D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.69D-07 CP: 9.99D-01 1.09D+00 5.25D-01 6.91D-01 5.93D-01 CP: 7.25D-01 E= -3496.09389335340 Delta-E= -0.000000343038 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09389335340 IErMin= 7 ErrMin= 6.74D-06 ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 4.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.725D-02 0.327D-02 0.169D-01 0.738D-01 0.404D+00 Coeff-Com: 0.509D+00 Coeff: 0.398D-03-0.725D-02 0.327D-02 0.169D-01 0.738D-01 0.404D+00 Coeff: 0.509D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=4.62D-05 DE=-3.43D-07 OVMax= 9.29D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 9.99D-01 1.09D+00 5.25D-01 6.91D-01 6.04D-01 CP: 7.91D-01 6.11D-01 E= -3496.09389342516 Delta-E= -0.000000071761 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09389342516 IErMin= 8 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-09 BMatP= 9.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.378D-02-0.116D-02 0.219D-02 0.246D-01 0.166D+00 Coeff-Com: 0.297D+00 0.515D+00 Coeff: 0.243D-03-0.378D-02-0.116D-02 0.219D-02 0.246D-01 0.166D+00 Coeff: 0.297D+00 0.515D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.97D-05 DE=-7.18D-08 OVMax= 3.74D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 9.99D-01 1.09D+00 5.25D-01 6.91D-01 6.07D-01 CP: 8.00D-01 6.53D-01 7.26D-01 E= -3496.09389343077 Delta-E= -0.000000005615 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09389343077 IErMin= 9 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 9.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-04-0.806D-03-0.137D-02-0.213D-02-0.516D-04 0.205D-01 Coeff-Com: 0.828D-01 0.336D+00 0.565D+00 Coeff: 0.655D-04-0.806D-03-0.137D-02-0.213D-02-0.516D-04 0.205D-01 Coeff: 0.828D-01 0.336D+00 0.565D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=6.94D-06 DE=-5.62D-09 OVMax= 1.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 9.99D-01 1.09D+00 5.25D-01 6.92D-01 6.06D-01 CP: 8.01D-01 6.71D-01 8.12D-01 6.81D-01 E= -3496.09389343261 Delta-E= -0.000000001841 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09389343261 IErMin=10 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.464D-04-0.635D-03-0.140D-02-0.265D-02-0.629D-02 Coeff-Com: 0.152D-01 0.137D+00 0.326D+00 0.533D+00 Coeff: 0.113D-04-0.464D-04-0.635D-03-0.140D-02-0.265D-02-0.629D-02 Coeff: 0.152D-01 0.137D+00 0.326D+00 0.533D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=2.08D-06 DE=-1.84D-09 OVMax= 3.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 9.99D-01 1.09D+00 5.25D-01 6.92D-01 6.06D-01 CP: 8.01D-01 6.76D-01 8.29D-01 7.26D-01 6.47D-01 E= -3496.09389343322 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 6.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09389343322 IErMin=11 ErrMin= 6.66D-08 ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-05 0.834D-04-0.169D-03-0.487D-03-0.143D-02-0.614D-02 Coeff-Com: -0.287D-02 0.290D-01 0.102D+00 0.288D+00 0.592D+00 Coeff: -0.248D-05 0.834D-04-0.169D-03-0.487D-03-0.143D-02-0.614D-02 Coeff: -0.287D-02 0.290D-01 0.102D+00 0.288D+00 0.592D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.16D-09 MaxDP=6.35D-07 DE=-6.04D-10 OVMax= 1.48D-06 SCF Done: E(RB3LYP) = -3496.09389343 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0075 KE= 3.470077443447D+03 PE=-2.671105592370D+04 EE= 1.047564176318D+04 Leave Link 502 at Thu Oct 23 14:18:37 2014, MaxMem= 1048576000 cpu: 2626.1 (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 Oct 23 14:18:38 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 14:18:38 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 Oct 23 14:20:09 2014, MaxMem= 1048576000 cpu: 722.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-9.64912277D-01-6.62268805D-01 1.36116817D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001704475 -0.003201633 -0.003981466 2 6 0.000694379 -0.000086104 -0.000490187 3 6 0.000017789 -0.000089095 0.000504929 4 6 0.000192736 0.000188537 -0.000315455 5 6 -0.000320734 0.001381866 0.001397729 6 1 0.000316930 0.000062313 -0.000010789 7 1 0.000141342 -0.000275859 0.000205780 8 1 -0.000428561 0.000343311 -0.000799456 9 1 0.000363916 0.000749849 0.000728121 10 8 0.001703805 -0.001657931 0.001764130 11 8 -0.004023945 0.002175009 -0.000500698 12 8 0.000339434 -0.000419782 -0.000446074 13 1 -0.000279705 0.000361933 -0.000021108 14 8 -0.000156880 -0.000146180 -0.000425278 15 1 -0.000151834 0.000076717 0.000180676 16 6 -0.004504399 0.005557954 0.004562609 17 8 0.000662243 0.001631999 -0.000660183 18 8 0.001335096 -0.003677786 -0.000721181 19 6 0.000499152 -0.002236555 -0.000051012 20 1 -0.000812464 0.000491328 -0.000278748 21 1 0.000250325 -0.000185161 -0.000323193 22 1 0.001308839 0.000093937 0.000584775 23 6 0.000258169 0.001019027 -0.000188137 24 6 -0.001087436 0.000867665 -0.000293270 25 6 -0.000674987 0.000793522 0.001716506 26 6 0.001541128 0.000658914 -0.001086028 27 6 0.000896980 -0.000914505 0.002561827 28 1 -0.000037011 0.000050741 0.000211781 29 1 -0.000577763 0.000518290 0.000169828 30 1 0.000166824 0.000282241 0.000275445 31 1 0.000522209 0.000161783 -0.000566794 32 1 -0.000837201 -0.000159258 0.000900363 33 8 0.000787833 -0.002572317 -0.002365088 34 8 0.000583070 0.002201604 0.000932415 35 8 -0.000447077 0.000367689 -0.001839721 36 1 0.000115406 -0.000842289 0.000216949 37 8 -0.001543340 -0.000685091 -0.001280027 38 1 0.000018912 -0.000485979 0.000010899 39 6 -0.001770542 0.000603128 0.002878123 40 8 0.000398109 -0.000024301 -0.000466088 41 8 0.000037247 -0.000709773 -0.002019562 42 6 0.001458072 0.000846763 -0.000735203 43 6 0.001004931 0.001207096 0.000277902 44 6 -0.000052201 -0.000385750 0.000450924 45 6 0.000995120 0.001167408 -0.000734925 46 6 0.000898251 -0.001007412 -0.001339947 47 1 -0.000304193 -0.000365676 -0.000033347 48 1 -0.000068961 0.000198059 0.000244635 49 1 0.000231248 -0.000359125 0.000614737 50 1 0.000159438 0.000557778 0.000536454 51 1 0.000378565 -0.000510560 0.000514989 52 8 -0.001793823 0.000305942 -0.000605443 53 8 -0.000400860 -0.001177501 -0.000600122 54 8 -0.000336658 -0.000081967 -0.000497046 55 1 0.000208456 0.000088039 0.000149264 56 8 0.001402600 -0.001163858 0.000887586 57 1 0.000092528 -0.000407557 -0.000022440 58 6 -0.003501474 -0.000215804 0.001933569 59 8 0.001211107 -0.000377480 -0.000377574 60 8 0.001579481 -0.000094447 -0.000624649 61 6 -0.000241685 -0.000068266 0.000434016 62 1 0.000025706 0.000014549 -0.000012662 63 1 0.000139963 -0.000021284 0.000050442 64 1 0.000027717 -0.000036727 -0.000031965 65 6 -0.000946092 -0.000043871 0.000607419 66 6 0.000230412 0.000860985 -0.000551882 67 6 0.000325490 0.000103051 -0.000493418 68 6 -0.000803185 0.000621626 -0.001451468 69 6 0.000620111 -0.000275823 -0.001177434 70 1 0.000503187 0.000219959 0.000122652 71 1 -0.000232458 -0.000062845 0.000211204 72 1 -0.000493864 0.000116221 -0.000335462 73 1 -0.000203733 -0.000272278 -0.000064402 74 1 -0.000068496 -0.000059550 0.000152573 75 8 0.000567339 -0.000729412 -0.000001886 76 8 0.000031334 -0.000549055 0.000143082 77 1 0.000194267 0.000036160 0.000335168 78 8 -0.000067988 -0.000194478 -0.000163011 79 1 0.000046058 0.000126578 0.000134966 80 8 -0.000135290 0.000005104 0.001688643 81 1 0.001657179 -0.000342441 0.000884034 82 6 -0.002143350 0.000279190 -0.000520992 83 8 0.000386209 0.000440052 0.000117163 84 8 0.000969306 -0.000661094 0.000365912 85 6 0.000193067 -0.000058645 -0.000027517 86 1 0.000054773 0.000032723 -0.000033095 87 1 -0.000033685 -0.000124660 0.000014897 88 1 0.000035884 -0.000028379 0.000035753 89 6 0.000233189 -0.000568655 -0.000013999 90 1 -0.000001524 0.000114004 -0.000000015 91 1 0.000009386 0.000010203 -0.000050052 92 1 0.000012975 -0.000002413 0.000115020 93 19 -0.001256301 0.000625767 -0.001196391 ------------------------------------------------------------------- Cartesian Forces: Max 0.005557954 RMS 0.001050911 Leave Link 716 at Thu Oct 23 14:20:09 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 0.004521910 RMS 0.000872954 Search for a local minimum. Step number 27 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87295D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 DE= -1.28D-03 DEPred=-1.56D-03 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 3.0000D-01 1.8744D+00 Trust test= 8.19D-01 RLast= 6.25D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 ITU= -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00298 0.00306 0.00337 0.00402 Eigenvalues --- 0.00412 0.00506 0.00521 0.00579 0.00648 Eigenvalues --- 0.00699 0.00837 0.00859 0.00939 0.01020 Eigenvalues --- 0.01096 0.01161 0.01290 0.01356 0.01450 Eigenvalues --- 0.01491 0.01496 0.01500 0.01507 0.01510 Eigenvalues --- 0.01529 0.01552 0.01591 0.01593 0.01626 Eigenvalues --- 0.01657 0.01696 0.01709 0.01810 0.01875 Eigenvalues --- 0.01988 0.02088 0.02155 0.02224 0.02243 Eigenvalues --- 0.02306 0.02598 0.02626 0.02824 0.02914 Eigenvalues --- 0.03146 0.03295 0.03390 0.03472 0.03750 Eigenvalues --- 0.03869 0.04348 0.04359 0.04464 0.04482 Eigenvalues --- 0.04526 0.04606 0.04642 0.04810 0.04849 Eigenvalues --- 0.04860 0.04928 0.05045 0.05123 0.05188 Eigenvalues --- 0.05327 0.05339 0.05428 0.05556 0.05626 Eigenvalues --- 0.05723 0.05867 0.05900 0.06001 0.06028 Eigenvalues --- 0.06176 0.06238 0.06519 0.06566 0.06719 Eigenvalues --- 0.06783 0.06980 0.07013 0.07036 0.07090 Eigenvalues --- 0.07171 0.07207 0.07275 0.07415 0.07610 Eigenvalues --- 0.07754 0.07842 0.08001 0.08365 0.08816 Eigenvalues --- 0.09016 0.09206 0.09738 0.09841 0.10144 Eigenvalues --- 0.10334 0.10345 0.10361 0.10454 0.10782 Eigenvalues --- 0.10788 0.10798 0.10803 0.10870 0.11518 Eigenvalues --- 0.11844 0.12043 0.12286 0.13539 0.13892 Eigenvalues --- 0.14887 0.15121 0.15464 0.15666 0.15765 Eigenvalues --- 0.15844 0.15975 0.15992 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16011 0.16018 Eigenvalues --- 0.16024 0.16039 0.16069 0.16103 0.16388 Eigenvalues --- 0.16768 0.17106 0.17267 0.17635 0.17990 Eigenvalues --- 0.18370 0.18544 0.19144 0.19442 0.19576 Eigenvalues --- 0.19641 0.19682 0.19865 0.20227 0.20565 Eigenvalues --- 0.21122 0.22640 0.23372 0.23637 0.23785 Eigenvalues --- 0.23976 0.24613 0.24833 0.24874 0.24909 Eigenvalues --- 0.24978 0.24994 0.24999 0.25039 0.25092 Eigenvalues --- 0.25172 0.25300 0.25513 0.25698 0.25887 Eigenvalues --- 0.26008 0.26209 0.26290 0.26354 0.26496 Eigenvalues --- 0.26625 0.26758 0.27134 0.27266 0.27765 Eigenvalues --- 0.29091 0.29242 0.29462 0.30055 0.30753 Eigenvalues --- 0.31089 0.31158 0.31374 0.31468 0.31516 Eigenvalues --- 0.31558 0.31589 0.31618 0.31691 0.31731 Eigenvalues --- 0.31851 0.31911 0.31918 0.31947 0.32000 Eigenvalues --- 0.32095 0.32225 0.32584 0.33455 0.33471 Eigenvalues --- 0.33690 0.34003 0.34219 0.34226 0.34238 Eigenvalues --- 0.34241 0.34244 0.34339 0.34417 0.34451 Eigenvalues --- 0.34464 0.34654 0.37066 0.38787 0.39444 Eigenvalues --- 0.39708 0.40135 0.40696 0.41020 0.41179 Eigenvalues --- 0.41756 0.42108 0.42537 0.42822 0.42952 Eigenvalues --- 0.43241 0.43278 0.43480 0.43644 0.43846 Eigenvalues --- 0.44110 0.44205 0.44330 0.44528 0.45020 Eigenvalues --- 0.45475 0.45641 0.45783 0.46979 0.47945 Eigenvalues --- 0.50968 0.52410 0.53157 0.54241 0.55276 Eigenvalues --- 0.55926 0.56550 0.57495 0.57749 0.57989 Eigenvalues --- 0.58052 0.58076 0.58127 0.58184 0.62642 Eigenvalues --- 0.74454 0.81487 0.96311 0.97466 0.98739 Eigenvalues --- 0.99007 2.54454 4.71068 RFO step: Lambda=-3.53735877D-03 EMin= 6.79669152D-04 Quartic linear search produced a step of 0.17298. Iteration 1 RMS(Cart)= 0.15330385 RMS(Int)= 0.00588838 Iteration 2 RMS(Cart)= 0.01298028 RMS(Int)= 0.00022115 Iteration 3 RMS(Cart)= 0.00014004 RMS(Int)= 0.00020939 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020939 ITry= 1 IFail=0 DXMaxC= 1.37D+00 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 2.54010 0.00047 -0.00022 -0.00086 -0.00105 2.53905 R2 2.58157 -0.00023 -0.00025 -0.00175 -0.00199 2.57958 R3 2.85410 0.00046 -0.00028 -0.00128 -0.00156 2.85254 R4 2.88709 -0.00040 0.00039 0.00193 0.00229 2.88938 R5 2.06305 -0.00089 -0.00004 -0.00201 -0.00205 2.06099 R6 2.72170 0.00164 0.00056 0.00699 0.00752 2.72923 R7 2.64983 0.00136 -0.00098 -0.00193 -0.00291 2.64692 R8 2.89054 -0.00041 0.00020 0.00102 0.00120 2.89174 R9 2.07768 -0.00025 0.00000 -0.00036 -0.00036 2.07732 R10 2.67086 -0.00015 0.00005 0.00002 0.00006 2.67092 R11 2.85627 -0.00007 0.00017 0.00054 0.00074 2.85701 R12 2.07615 -0.00011 -0.00003 -0.00020 -0.00023 2.07592 R13 2.70049 0.00018 -0.00013 -0.00046 -0.00059 2.69991 R14 2.04038 -0.00082 0.00043 0.00109 0.00152 2.04190 R15 2.71814 0.00134 0.00026 0.00420 0.00446 2.72260 R16 1.83587 0.00010 -0.00003 -0.00004 -0.00007 1.83579 R17 1.83260 0.00013 -0.00008 -0.00037 -0.00044 1.83216 R18 2.52577 -0.00005 -0.00040 -0.00252 -0.00292 2.52285 R19 2.30809 -0.00087 0.00021 0.00138 0.00159 2.30967 R20 2.71026 0.00030 0.00004 0.00129 0.00132 2.71159 R21 2.06654 -0.00008 0.00001 -0.00055 -0.00054 2.06600 R22 2.06004 -0.00005 0.00000 -0.00013 -0.00013 2.05991 R23 2.06628 -0.00077 0.00008 -0.00078 -0.00070 2.06558 R24 2.91876 -0.00078 0.00056 0.00117 0.00157 2.92034 R25 2.07405 -0.00021 -0.00005 -0.00048 -0.00052 2.07353 R26 2.67868 -0.00012 -0.00041 -0.00062 -0.00129 2.67739 R27 2.90306 -0.00025 0.00040 0.00169 0.00209 2.90515 R28 2.91771 0.00074 0.00046 0.00552 0.00611 2.92382 R29 2.06179 0.00054 -0.00015 0.00243 0.00228 2.06407 R30 2.70016 -0.00057 0.00005 0.00137 0.00135 2.70151 R31 2.63731 0.00452 -0.00002 0.00391 0.00389 2.64121 R32 2.92612 0.00028 -0.00049 -0.00063 -0.00086 2.92526 R33 2.08022 -0.00008 0.00017 0.00093 0.00110 2.08132 R34 2.66458 0.00126 -0.00088 -0.00222 -0.00310 2.66148 R35 2.89759 0.00018 -0.00016 -0.00086 -0.00093 2.89666 R36 2.08058 -0.00028 0.00023 0.00089 0.00112 2.08170 R37 2.67698 0.00140 -0.00010 0.00194 0.00184 2.67882 R38 2.06845 -0.00012 0.00000 0.00006 0.00006 2.06850 R39 5.34642 -0.00039 0.00381 0.02961 0.03342 5.37984 R40 2.71735 0.00216 -0.00006 0.00415 0.00408 2.72144 R41 1.85297 0.00053 0.00013 0.00175 0.00188 1.85485 R42 1.83421 0.00044 -0.00003 0.00023 0.00020 1.83440 R43 2.51718 -0.00052 -0.00004 -0.00066 -0.00069 2.51649 R44 2.30154 -0.00167 0.00031 0.00045 0.00075 2.30230 R45 2.73539 -0.00047 0.00010 -0.00017 -0.00007 2.73532 R46 2.90648 -0.00002 0.00048 0.00368 0.00418 2.91066 R47 2.07845 -0.00012 -0.00008 -0.00052 -0.00060 2.07785 R48 2.69094 0.00062 0.00052 0.00253 0.00303 2.69397 R49 2.88603 -0.00089 -0.00015 -0.00358 -0.00373 2.88230 R50 2.90413 -0.00107 0.00023 -0.00177 -0.00152 2.90262 R51 2.06749 0.00008 -0.00009 -0.00006 -0.00016 2.06733 R52 2.72779 0.00136 -0.00001 0.00149 0.00146 2.72926 R53 2.63670 -0.00054 0.00038 0.00008 0.00045 2.63715 R54 2.94388 -0.00100 0.00043 0.00028 0.00072 2.94460 R55 2.07989 0.00001 -0.00001 0.00025 0.00024 2.08014 R56 2.67845 0.00007 -0.00012 -0.00045 -0.00056 2.67788 R57 2.90284 0.00262 0.00005 0.00601 0.00605 2.90889 R58 2.07523 -0.00033 0.00006 -0.00015 -0.00009 2.07514 R59 2.69598 0.00056 -0.00017 0.00066 0.00049 2.69647 R60 2.06049 -0.00061 -0.00001 -0.00120 -0.00121 2.05928 R61 2.72669 -0.00031 0.00012 -0.00007 0.00005 2.72674 R62 1.83886 0.00027 -0.00005 -0.00008 -0.00013 1.83873 R63 1.83372 0.00040 -0.00005 0.00008 0.00003 1.83375 R64 2.55258 -0.00036 0.00004 -0.00044 -0.00040 2.55218 R65 2.28124 0.00002 -0.00001 0.00050 0.00050 2.28174 R66 2.73925 -0.00027 -0.00017 -0.00161 -0.00177 2.73747 R67 2.06141 0.00002 -0.00010 -0.00050 -0.00060 2.06081 R68 2.06276 -0.00014 0.00013 0.00039 0.00052 2.06328 R69 2.05978 -0.00004 -0.00003 -0.00030 -0.00033 2.05945 R70 2.89449 0.00029 0.00050 0.00328 0.00377 2.89826 R71 2.08127 0.00009 0.00005 0.00073 0.00077 2.08205 R72 2.68459 0.00039 -0.00074 -0.00325 -0.00399 2.68060 R73 2.89069 0.00006 -0.00004 0.00003 -0.00002 2.89067 R74 2.91031 0.00021 0.00003 0.00201 0.00205 2.91236 R75 2.06882 -0.00014 0.00001 0.00007 0.00009 2.06891 R76 2.67177 0.00023 -0.00029 -0.00114 -0.00143 2.67034 R77 2.67446 0.00018 0.00009 0.00118 0.00127 2.67573 R78 2.90949 0.00037 -0.00026 -0.00009 -0.00035 2.90914 R79 2.07012 -0.00022 0.00003 -0.00002 0.00002 2.07014 R80 2.66523 -0.00006 -0.00015 -0.00087 -0.00103 2.66420 R81 2.90920 0.00038 -0.00049 -0.00176 -0.00226 2.90694 R82 2.07026 -0.00016 0.00000 -0.00011 -0.00012 2.07014 R83 2.69536 -0.00275 0.00043 -0.00273 -0.00230 2.69306 R84 2.06976 0.00025 -0.00017 -0.00004 -0.00020 2.06956 R85 1.83368 0.00034 -0.00008 -0.00014 -0.00022 1.83346 R86 1.83841 0.00017 -0.00003 -0.00008 -0.00011 1.83830 R87 1.84906 -0.00040 -0.00010 -0.00174 -0.00183 1.84722 R88 2.51632 0.00053 -0.00061 -0.00213 -0.00274 2.51358 R89 2.29667 -0.00040 0.00030 0.00137 0.00167 2.29834 R90 2.72664 0.00020 0.00019 0.00134 0.00153 2.72817 R91 2.06470 -0.00001 -0.00002 -0.00010 -0.00011 2.06459 R92 2.05840 -0.00001 -0.00002 -0.00011 -0.00014 2.05826 R93 2.06455 0.00002 -0.00004 -0.00018 -0.00022 2.06433 R94 2.06352 0.00007 0.00000 0.00015 0.00015 2.06366 R95 2.05736 0.00002 -0.00002 -0.00004 -0.00006 2.05730 R96 2.06389 0.00011 -0.00003 0.00006 0.00003 2.06392 A1 2.14251 0.00012 0.00035 0.00278 0.00304 2.14555 A2 2.26684 -0.00006 -0.00096 -0.00579 -0.00684 2.26000 A3 1.87135 -0.00008 0.00046 0.00152 0.00187 1.87323 A4 1.93371 0.00089 0.00059 0.00287 0.00344 1.93715 A5 1.93415 0.00009 -0.00120 -0.00399 -0.00521 1.92894 A6 1.91272 -0.00222 -0.00204 -0.01786 -0.01988 1.89284 A7 1.91846 -0.00139 0.00043 -0.00617 -0.00574 1.91273 A8 1.96858 0.00039 -0.00050 -0.00092 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-2.44613 D94 1.82911 -0.00044 -0.00912 -0.05600 -0.06516 1.76395 D95 -2.46215 -0.00018 -0.00889 -0.05840 -0.06745 -2.52960 D96 -0.35903 -0.00043 -0.00972 -0.06503 -0.07481 -0.43384 D97 -2.37983 -0.00063 -0.01029 -0.06000 -0.07022 -2.45004 D98 -0.38789 -0.00037 -0.01006 -0.06239 -0.07251 -0.46041 D99 1.71522 -0.00062 -0.01089 -0.06902 -0.07987 1.63535 D100 1.19633 0.00067 -0.00533 -0.01255 -0.01748 1.17885 D101 -2.93927 0.00071 -0.00503 -0.01757 -0.02301 -2.96229 D102 -0.88394 -0.00020 -0.00577 -0.02186 -0.02761 -0.91154 D103 -1.17014 0.00056 -0.00308 0.01194 0.00878 -1.16136 D104 0.93101 0.00089 0.00135 0.03467 0.03562 0.96663 D105 2.99024 -0.00028 0.00062 0.01785 0.01825 3.00849 D106 3.11620 0.00041 -0.00339 0.01490 0.01166 3.12786 D107 -1.06584 0.00074 0.00104 0.03763 0.03850 -1.02734 D108 0.99340 -0.00043 0.00030 0.02081 0.02112 1.01452 D109 1.06147 0.00095 -0.00299 0.02148 0.01855 1.08001 D110 -3.12057 0.00128 0.00144 0.04421 0.04539 -3.07518 D111 -1.06133 0.00011 0.00070 0.02739 0.02801 -1.03332 D112 -1.15890 -0.00007 0.00234 0.01292 0.01496 -1.14394 D113 2.87966 0.00017 0.00149 0.00827 0.01009 2.88976 D114 0.89068 0.00014 0.00169 0.01003 0.01169 0.90237 D115 1.98489 0.00099 0.00122 0.02075 0.02198 2.00687 D116 -2.29700 -0.00004 0.00102 0.01764 0.01864 -2.27836 D117 -0.16406 0.00168 -0.00016 0.01734 0.01719 -0.14687 D118 3.13317 0.00029 -0.00425 -0.00632 -0.01058 3.12259 D119 -0.00137 -0.00055 0.00243 -0.01305 -0.01061 -0.01198 D120 1.07762 0.00001 0.00175 0.00794 0.00969 1.08732 D121 -3.12204 -0.00001 0.00177 0.00781 0.00958 -3.11246 D122 -1.03381 -0.00001 0.00186 0.00828 0.01014 -1.02367 D123 2.85806 0.00210 -0.00191 0.00103 -0.00090 2.85716 D124 0.84687 -0.00028 -0.00138 -0.00200 -0.00337 0.84350 D125 -1.27311 0.00000 -0.00072 0.00085 0.00012 -1.27299 D126 0.77990 0.00251 -0.00189 -0.00443 -0.00630 0.77360 D127 -1.23128 0.00013 -0.00136 -0.00746 -0.00877 -1.24005 D128 2.93192 0.00040 -0.00071 -0.00461 -0.00528 2.92664 D129 -1.40879 0.00261 -0.00174 0.00641 0.00466 -1.40413 D130 2.86321 0.00023 -0.00121 0.00338 0.00219 2.86540 D131 0.74323 0.00050 -0.00056 0.00623 0.00568 0.74891 D132 0.61012 0.00105 0.00423 0.02716 0.03138 0.64151 D133 -1.44800 0.00102 0.00377 0.02054 0.02434 -1.42366 D134 2.82312 0.00074 0.00418 0.02116 0.02537 2.84849 D135 2.13497 0.00050 -0.00222 -0.00768 -0.00991 2.12506 D136 -1.03505 -0.00062 0.00520 -0.01172 -0.00654 -1.04159 D137 -2.10264 0.00059 -0.00157 -0.00010 -0.00166 -2.10430 D138 1.01052 -0.00053 0.00585 -0.00414 0.00171 1.01223 D139 -0.04021 0.00002 -0.00192 0.00095 -0.00096 -0.04116 D140 3.07296 -0.00109 0.00549 -0.00309 0.00241 3.07537 D141 1.18319 0.00028 0.00083 0.00166 0.00251 1.18571 D142 -0.90822 0.00031 0.00091 0.00293 0.00384 -0.90437 D143 -3.02505 0.00025 0.00110 0.00126 0.00236 -3.02269 D144 -0.92579 -0.00005 0.00101 0.00081 0.00186 -0.92393 D145 -3.01720 -0.00003 0.00109 0.00207 0.00319 -3.01401 D146 1.14915 -0.00008 0.00128 0.00041 0.00171 1.15086 D147 -2.97853 -0.00093 0.00073 -0.00921 -0.00844 -2.98698 D148 1.21324 -0.00091 0.00081 -0.00794 -0.00711 1.20613 D149 -0.90360 -0.00097 0.00100 -0.00961 -0.00860 -0.91219 D150 0.45689 -0.00023 -0.00410 -0.02207 -0.02615 0.43074 D151 -1.66686 -0.00044 -0.00430 -0.02096 -0.02521 -1.69207 D152 2.53352 -0.00261 -0.00386 -0.02012 -0.02396 2.50956 D153 -2.52495 0.00056 0.00077 0.02175 0.02248 -2.50247 D154 -0.40901 -0.00082 0.00099 0.01361 0.01462 -0.39439 D155 1.65126 0.00143 0.00045 0.01824 0.01870 1.66996 D156 0.28215 0.00030 0.00150 0.01430 0.01582 0.29797 D157 2.32670 0.00031 0.00164 0.01479 0.01643 2.34313 D158 -1.83209 -0.00096 0.00159 0.00755 0.00915 -1.82295 D159 2.35045 0.00027 0.00162 0.01273 0.01437 2.36481 D160 -1.88818 0.00028 0.00175 0.01323 0.01497 -1.87321 D161 0.23621 -0.00099 0.00170 0.00598 0.00769 0.24390 D162 -1.82705 0.00026 0.00153 0.01487 0.01642 -1.81063 D163 0.21751 0.00027 0.00167 0.01536 0.01703 0.23454 D164 2.34190 -0.00099 0.00162 0.00812 0.00975 2.35165 D165 0.80021 -0.00029 -0.00019 -0.00137 -0.00154 0.79867 D166 2.93613 0.00034 0.00031 -0.00063 -0.00034 2.93579 D167 -1.26778 -0.00001 0.00003 -0.00065 -0.00062 -1.26840 D168 -1.31580 0.00075 -0.00269 -0.01375 -0.01644 -1.33223 D169 0.71972 -0.00033 -0.00155 -0.01184 -0.01340 0.70632 D170 2.83541 -0.00004 -0.00175 -0.01217 -0.01393 2.82148 D171 2.93878 0.00070 -0.00275 -0.01069 -0.01342 2.92536 D172 -1.30889 -0.00038 -0.00161 -0.00877 -0.01038 -1.31927 D173 0.80680 -0.00008 -0.00181 -0.00911 -0.01091 0.79590 D174 0.85766 0.00005 -0.00262 -0.01109 -0.01370 0.84396 D175 2.89318 -0.00103 -0.00148 -0.00918 -0.01066 2.88252 D176 -1.27431 -0.00074 -0.00168 -0.00952 -0.01119 -1.28551 D177 -1.23761 0.00070 -0.00321 -0.01189 -0.01512 -1.25274 D178 2.89030 -0.00007 -0.00324 -0.01692 -0.02014 2.87016 D179 0.84258 -0.00072 -0.00322 -0.02032 -0.02354 0.81905 D180 2.61358 -0.00099 -0.00204 0.00746 0.00543 2.61901 D181 -1.57511 -0.00113 -0.00190 0.00851 0.00659 -1.56852 D182 0.55511 -0.00070 -0.00218 0.00558 0.00340 0.55851 D183 3.00958 -0.00031 0.00523 0.01049 0.01573 3.02531 D184 -0.10271 0.00086 -0.00240 0.01476 0.01235 -0.09036 D185 -0.83360 0.00000 0.00712 0.03370 0.04082 -0.79278 D186 1.28103 0.00003 0.00681 0.03208 0.03889 1.31992 D187 -2.92062 0.00003 0.00629 0.02940 0.03569 -2.88493 D188 -3.03779 0.00015 0.00227 0.00298 0.00524 -3.03255 D189 1.13115 -0.00028 0.00295 0.00423 0.00719 1.13834 D190 -0.98143 -0.00029 0.00246 0.00277 0.00524 -0.97620 D191 1.13708 0.00003 0.00169 0.00253 0.00421 1.14130 D192 -0.97716 -0.00041 0.00237 0.00378 0.00616 -0.97100 D193 -3.08974 -0.00042 0.00188 0.00232 0.00421 -3.08553 D194 -1.01414 0.00058 0.00090 0.00172 0.00262 -1.01152 D195 -3.12838 0.00014 0.00159 0.00297 0.00456 -3.12382 D196 1.04222 0.00013 0.00110 0.00151 0.00262 1.04483 D197 1.02443 0.00034 -0.00204 -0.00401 -0.00606 1.01837 D198 -1.05952 0.00006 -0.00195 -0.00486 -0.00681 -1.06633 D199 -3.10968 0.00073 -0.00220 -0.00241 -0.00460 -3.11428 D200 2.62466 -0.00018 -0.00915 -0.03877 -0.04793 2.57674 D201 -0.56329 -0.00028 -0.00789 -0.03478 -0.04267 -0.60597 D202 -1.62333 0.00039 -0.01061 -0.03873 -0.04934 -1.67266 D203 1.47190 0.00029 -0.00935 -0.03473 -0.04408 1.42782 D204 0.46332 -0.00024 -0.00981 -0.04022 -0.05002 0.41330 D205 -2.72464 -0.00034 -0.00855 -0.03623 -0.04477 -2.76941 D206 2.96462 -0.00001 0.00113 0.00405 0.00518 2.96980 D207 0.90117 0.00007 0.00091 0.00476 0.00567 0.90684 D208 -1.12699 0.00000 0.00072 0.00351 0.00423 -1.12276 D209 0.93019 -0.00014 0.00106 0.00255 0.00361 0.93379 D210 -1.13327 -0.00007 0.00083 0.00326 0.00410 -1.12917 D211 3.12176 -0.00013 0.00064 0.00201 0.00266 3.12442 D212 -1.22141 0.00024 0.00092 0.00484 0.00577 -1.21565 D213 2.99832 0.00032 0.00070 0.00556 0.00626 3.00458 D214 0.97016 0.00026 0.00051 0.00430 0.00481 0.97498 D215 -1.00377 0.00012 0.00007 -0.00013 -0.00005 -1.00381 D216 -3.09548 0.00000 0.00005 -0.00183 -0.00177 -3.09724 D217 1.07920 0.00034 0.00001 -0.00028 -0.00027 1.07893 D218 -2.90502 -0.00013 0.00173 0.00600 0.00773 -2.89729 D219 -0.81743 0.00021 0.00157 0.00778 0.00935 -0.80808 D220 1.22557 -0.00011 0.00173 0.00662 0.00835 1.23392 D221 -0.90372 -0.00004 -0.00090 -0.00290 -0.00379 -0.90752 D222 1.15248 0.00014 -0.00082 -0.00065 -0.00147 1.15101 D223 -3.09694 0.00002 -0.00095 -0.00264 -0.00359 -3.10053 D224 1.15073 -0.00004 -0.00085 -0.00343 -0.00428 1.14645 D225 -3.07626 0.00014 -0.00077 -0.00118 -0.00195 -3.07821 D226 -1.04249 0.00002 -0.00090 -0.00317 -0.00407 -1.04656 D227 -3.06994 -0.00011 -0.00048 -0.00262 -0.00310 -3.07303 D228 -1.01374 0.00007 -0.00041 -0.00037 -0.00077 -1.01451 D229 1.02003 -0.00005 -0.00054 -0.00235 -0.00289 1.01714 D230 -0.82762 -0.00001 -0.00069 -0.00237 -0.00305 -0.83068 D231 1.33049 0.00011 -0.00146 -0.00415 -0.00561 1.32488 D232 -2.86922 -0.00005 -0.00091 -0.00357 -0.00448 -2.87370 D233 -1.13105 0.00007 -0.00066 -0.00221 -0.00287 -1.13391 D234 0.93307 0.00014 -0.00067 0.00010 -0.00058 0.93249 D235 3.03448 -0.00005 -0.00030 0.00212 0.00182 3.03630 D236 3.08558 -0.00021 -0.00035 -0.00323 -0.00357 3.08201 D237 -1.13349 -0.00014 -0.00036 -0.00092 -0.00128 -1.13477 D238 0.96793 -0.00033 0.00002 0.00110 0.00112 0.96904 D239 1.06471 -0.00006 -0.00036 -0.00028 -0.00064 1.06407 D240 3.12882 0.00001 -0.00037 0.00202 0.00165 3.13047 D241 -1.05295 -0.00017 0.00001 0.00404 0.00405 -1.04890 D242 1.00395 -0.00023 0.00156 0.00465 0.00621 1.01017 D243 -1.17256 -0.00018 0.00121 0.00404 0.00525 -1.16731 D244 3.06861 -0.00014 0.00112 0.00416 0.00528 3.07389 D245 3.09170 0.00012 -0.00023 0.00144 0.00121 3.09291 D246 -0.00173 0.00014 -0.00148 -0.00269 -0.00417 -0.00590 D247 1.05899 0.00003 0.00060 0.00345 0.00405 1.06303 D248 -3.13786 0.00000 0.00068 0.00365 0.00433 -3.13352 D249 -1.04916 0.00002 0.00071 0.00389 0.00460 -1.04456 Item Value Threshold Converged? Maximum Force 0.004522 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 1.371209 0.001800 NO RMS Displacement 0.158581 0.001200 NO Predicted change in Energy=-2.397563D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:20:09 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.200316 -0.548317 2.187131 2 6 0 -4.360699 -0.605555 0.043290 3 6 0 -5.589229 -0.105377 0.803795 4 6 0 -5.671822 -0.807474 2.160952 5 6 0 -4.337490 -0.761409 2.870296 6 1 0 -6.483577 -0.369688 0.221831 7 1 0 -6.419641 -0.273179 2.762665 8 1 0 -4.334001 -0.846144 3.947491 9 1 0 -4.462580 -1.660808 -0.212711 10 8 0 -3.164854 -0.411229 0.829441 11 8 0 -4.174007 0.208024 -1.081509 12 8 0 -5.504845 1.284814 1.044463 13 1 0 -5.252667 1.691685 0.199124 14 8 0 -6.088647 -2.145728 1.884186 15 1 0 -6.245324 -2.604134 2.724020 16 6 0 -1.806101 -0.284757 2.702187 17 8 0 -1.336160 -0.814538 3.833914 18 8 0 -1.048138 0.417394 2.049258 19 6 0 -2.023932 -1.730867 4.697787 20 1 0 -2.497681 -2.535571 4.129215 21 1 0 -1.248047 -2.139201 5.345469 22 1 0 -2.759228 -1.206507 5.313549 23 6 0 -2.757574 0.721364 -2.947472 24 6 0 -1.299351 -0.737379 -1.642771 25 6 0 -2.054441 -2.024408 -2.051780 26 6 0 -3.427682 -1.661788 -2.667378 27 6 0 -3.870864 -0.214541 -2.425114 28 1 0 -2.806919 0.725625 -4.043618 29 1 0 -2.226729 -2.580355 -1.116746 30 1 0 -3.276296 -1.725511 -3.756653 31 1 0 -4.775996 -0.035167 -3.013943 32 1 0 -1.687013 -0.446780 -0.663842 33 8 0 -1.445844 0.334639 -2.577118 34 8 0 0.074123 -0.888016 -1.432185 35 8 0 -1.396632 -2.845055 -2.988477 36 1 0 -0.600744 -3.219737 -2.553043 37 8 0 -4.475272 -2.532320 -2.274647 38 1 0 -4.281407 -3.410461 -2.640147 39 6 0 -2.977998 2.160688 -2.454352 40 8 0 -4.085483 2.677677 -2.983067 41 8 0 -2.242121 2.744721 -1.678659 42 6 0 1.919781 0.099147 -2.673179 43 6 0 2.675459 -0.601561 -0.449458 44 6 0 2.965958 -1.926737 -1.169743 45 6 0 1.853107 -2.310125 -2.190824 46 6 0 0.965444 -1.102775 -2.542759 47 1 0 2.760463 -0.203954 -3.313804 48 1 0 3.026029 -2.704735 -0.393352 49 1 0 2.375466 -2.621714 -3.105107 50 1 0 0.412104 -1.271186 -3.466311 51 1 0 1.811209 -0.715521 0.211517 52 8 0 2.407139 0.465828 -1.384645 53 8 0 3.802367 -0.233776 0.286947 54 8 0 4.174074 -1.825763 -1.903473 55 1 0 4.827005 -1.406560 -1.316358 56 8 0 0.997734 -3.352046 -1.723056 57 1 0 1.490028 -4.188246 -1.730319 58 6 0 1.302864 1.300244 -3.382517 59 8 0 1.304970 2.421314 -2.629393 60 8 0 0.888474 1.229648 -4.514425 61 6 0 0.869660 3.626299 -3.305396 62 1 0 1.340331 3.697292 -4.286567 63 1 0 -0.216550 3.616381 -3.415686 64 1 0 1.181894 4.447134 -2.660076 65 6 0 4.769577 0.030013 2.460888 66 6 0 5.968117 1.992131 1.862088 67 6 0 4.837077 2.502476 0.948052 68 6 0 3.489730 1.928742 1.422806 69 6 0 3.581374 0.399729 1.564398 70 1 0 4.557121 0.413216 3.471788 71 1 0 5.035264 2.139705 -0.066430 72 1 0 3.261440 2.343594 2.410652 73 1 0 2.659816 0.002690 2.003118 74 1 0 6.944601 2.246955 1.437624 75 8 0 5.982182 0.583714 1.975930 76 8 0 5.772065 2.632881 3.109434 77 1 0 6.573332 2.521090 3.644981 78 8 0 4.847642 3.910723 0.882025 79 1 0 4.920255 4.227037 1.799079 80 8 0 2.406259 2.321213 0.584360 81 1 0 2.609411 2.019154 -0.322840 82 6 0 4.886216 -1.489838 2.588791 83 8 0 6.141265 -1.910422 2.719969 84 8 0 3.903016 -2.205418 2.610513 85 6 0 6.308538 -3.332021 2.907859 86 1 0 5.914121 -3.876990 2.047002 87 1 0 7.382883 -3.484011 3.002749 88 1 0 5.787002 -3.658023 3.810659 89 6 0 -4.432755 4.025662 -2.586199 90 1 0 -3.650163 4.719906 -2.899465 91 1 0 -5.369048 4.242635 -3.097568 92 1 0 -4.558468 4.080295 -1.502653 93 19 0 -0.177713 1.880067 -0.021519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735039 0.0367357 0.0332856 Leave Link 202 at Thu Oct 23 14:20:09 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9279.7808918725 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= 93 NActive= 93 NUniq= 93 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 Oct 23 14:20:09 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 837 837 837 837 837 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:20:12 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:20:12 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.001099 0.006017 -0.004553 Rot= 0.999998 0.002058 0.000758 0.000005 Ang= 0.25 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86949196861 Leave Link 401 at Thu Oct 23 14:20:32 2014, MaxMem= 1048576000 cpu: 157.0 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.00627832032 DIIS: error= 5.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.00627832032 IErMin= 1 ErrMin= 5.45D-03 ErrMax= 5.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-02 BMatP= 4.53D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 GapD= 0.903 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.19D-04 MaxDP=3.29D-02 OVMax= 5.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.19D-04 CP: 9.99D-01 E= -3496.09464064055 Delta-E= -0.088362320228 Rises=F Damp=F DIIS: error= 7.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09464064055 IErMin= 2 ErrMin= 7.18D-04 ErrMax= 7.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 4.53D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.18D-03 Coeff-Com: -0.520D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.516D-01 0.105D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.12D-05 MaxDP=8.69D-03 DE=-8.84D-02 OVMax= 1.55D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.61D-05 CP: 9.99D-01 1.07D+00 E= -3496.09436851208 Delta-E= 0.000272128473 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09464064055 IErMin= 2 ErrMin= 7.18D-04 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 1.12D-03 IDIUse=3 WtCom= 2.09D-01 WtEn= 7.91D-01 Coeff-Com: -0.513D-01 0.654D+00 0.397D+00 Coeff-En: 0.000D+00 0.554D+00 0.446D+00 Coeff: -0.107D-01 0.575D+00 0.436D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.99D-05 MaxDP=8.19D-03 DE= 2.72D-04 OVMax= 1.14D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.53D-05 CP: 9.99D-01 1.09D+00 3.75D-01 E= -3496.09597595574 Delta-E= -0.001607443663 Rises=F Damp=F DIIS: error= 5.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09597595574 IErMin= 4 ErrMin= 5.62D-04 ErrMax= 5.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.62D-03 Coeff-Com: -0.190D-01 0.202D+00 0.267D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.753D-01 0.925D+00 Coeff: -0.189D-01 0.201D+00 0.266D+00 0.552D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.32D-03 DE=-1.61D-03 OVMax= 5.16D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.78D-06 CP: 9.99D-01 1.09D+00 4.90D-01 6.99D-01 E= -3496.09612603788 Delta-E= -0.000150082138 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09612603788 IErMin= 5 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.579D-02 0.467D-01 0.128D+00 0.382D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.422D-01 0.958D+00 Coeff: -0.579D-02 0.467D-01 0.128D+00 0.381D+00 0.450D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=9.45D-04 DE=-1.50D-04 OVMax= 1.27D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 9.99D-01 1.09D+00 5.00D-01 7.73D-01 5.94D-01 E= -3496.09614630313 Delta-E= -0.000020265248 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09614630313 IErMin= 6 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-07 BMatP= 2.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-03-0.428D-02 0.266D-01 0.110D+00 0.208D+00 0.661D+00 Coeff: -0.362D-03-0.428D-02 0.266D-01 0.110D+00 0.208D+00 0.661D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.65D-04 DE=-2.03D-05 OVMax= 3.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 9.99D-01 1.09D+00 5.04D-01 7.87D-01 6.31D-01 CP: 6.88D-01 E= -3496.09614694472 Delta-E= -0.000000641592 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09614694472 IErMin= 7 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 9.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-03-0.838D-02 0.156D-02 0.241D-01 0.756D-01 0.404D+00 Coeff-Com: 0.503D+00 Coeff: 0.449D-03-0.838D-02 0.156D-02 0.241D-01 0.756D-01 0.404D+00 Coeff: 0.503D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=1.05D-04 DE=-6.42D-07 OVMax= 2.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.30D-07 CP: 9.99D-01 1.09D+00 5.04D-01 7.89D-01 6.40D-01 CP: 7.82D-01 5.71D-01 E= -3496.09614714240 Delta-E= -0.000000197680 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09614714240 IErMin= 8 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-03-0.474D-02-0.186D-02 0.322D-02 0.247D-01 0.180D+00 Coeff-Com: 0.314D+00 0.484D+00 Coeff: 0.316D-03-0.474D-02-0.186D-02 0.322D-02 0.247D-01 0.180D+00 Coeff: 0.314D+00 0.484D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=3.63D-05 DE=-1.98D-07 OVMax= 7.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 9.99D-01 1.09D+00 5.04D-01 7.90D-01 6.42D-01 CP: 7.89D-01 6.66D-01 6.86D-01 E= -3496.09614716774 Delta-E= -0.000000025344 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09614716774 IErMin= 9 ErrMin= 8.78D-07 ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-04-0.799D-03-0.135D-02-0.339D-02-0.233D-02 0.149D-01 Coeff-Com: 0.702D-01 0.265D+00 0.658D+00 Coeff: 0.763D-04-0.799D-03-0.135D-02-0.339D-02-0.233D-02 0.149D-01 Coeff: 0.702D-01 0.265D+00 0.658D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.44D-08 MaxDP=8.39D-06 DE=-2.53D-08 OVMax= 1.82D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.87D-08 CP: 9.99D-01 1.09D+00 5.04D-01 7.90D-01 6.43D-01 CP: 7.94D-01 6.77D-01 7.72D-01 7.95D-01 E= -3496.09614717012 Delta-E= -0.000000002374 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09614717012 IErMin=10 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04 0.348D-04-0.540D-03-0.211D-02-0.356D-02-0.922D-02 Coeff-Com: 0.791D-02 0.954D-01 0.356D+00 0.556D+00 Coeff: 0.107D-04 0.348D-04-0.540D-03-0.211D-02-0.356D-02-0.922D-02 Coeff: 0.791D-02 0.954D-01 0.356D+00 0.556D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=2.35D-06 DE=-2.37D-09 OVMax= 5.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 9.99D-01 1.09D+00 5.04D-01 7.90D-01 6.43D-01 CP: 7.94D-01 6.82D-01 7.87D-01 8.34D-01 7.29D-01 E= -3496.09614717017 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09614717017 IErMin=11 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-11 BMatP= 3.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-05 0.139D-03-0.125D-03-0.759D-03-0.174D-02-0.759D-02 Coeff-Com: -0.570D-02 0.163D-01 0.112D+00 0.331D+00 0.557D+00 Coeff: -0.473D-05 0.139D-03-0.125D-03-0.759D-03-0.174D-02-0.759D-02 Coeff: -0.570D-02 0.163D-01 0.112D+00 0.331D+00 0.557D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.23D-06 DE=-5.46D-11 OVMax= 1.90D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.80D-09 CP: 9.99D-01 1.09D+00 5.04D-01 7.90D-01 6.43D-01 CP: 7.94D-01 6.83D-01 7.91D-01 8.52D-01 7.76D-01 CP: 6.61D-01 E= -3496.09614717030 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.09614717030 IErMin=12 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-12 BMatP= 6.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-05 0.821D-04-0.247D-04-0.263D-03-0.718D-03-0.372D-02 Coeff-Com: -0.434D-02 0.459D-04 0.317D-01 0.146D+00 0.349D+00 0.482D+00 Coeff: -0.397D-05 0.821D-04-0.247D-04-0.263D-03-0.718D-03-0.372D-02 Coeff: -0.434D-02 0.459D-04 0.317D-01 0.146D+00 0.349D+00 0.482D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=4.69D-07 DE=-1.26D-10 OVMax= 6.01D-07 SCF Done: E(RB3LYP) = -3496.09614717 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0075 KE= 3.470030955359D+03 PE=-2.673207922880D+04 EE= 1.048617123439D+04 Leave Link 502 at Thu Oct 23 14:26:30 2014, MaxMem= 1048576000 cpu: 2850.6 (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 Oct 23 14:26:31 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 14:26:31 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 Oct 23 14:28:02 2014, MaxMem= 1048576000 cpu: 727.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-8.81782349D-01-5.08751528D-01 1.39190739D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788183 -0.000982339 -0.002818918 2 6 -0.000991225 -0.000144519 -0.000555987 3 6 -0.000223807 -0.000210532 0.000662376 4 6 0.000144736 0.000099464 0.000326724 5 6 0.000775018 0.001739287 0.000585054 6 1 0.000480645 -0.000242973 -0.000123132 7 1 0.000008794 -0.000180125 0.000019809 8 1 0.000856274 0.000243789 0.000936481 9 1 0.000850305 -0.000459084 0.000022295 10 8 0.001011271 -0.001409233 -0.000913780 11 8 -0.001220253 0.002945192 0.001256396 12 8 0.000530111 -0.000016928 -0.000119679 13 1 -0.000366363 0.000033736 -0.000020948 14 8 -0.000222838 -0.000231120 -0.000744575 15 1 -0.000012626 -0.000029024 0.000310000 16 6 0.001310061 -0.001618850 -0.001096188 17 8 -0.000345707 0.003720329 0.000954559 18 8 -0.001079867 0.000200502 0.000867061 19 6 -0.000777305 -0.002001824 -0.000518698 20 1 -0.000691806 0.000668710 0.000046544 21 1 0.000154566 -0.000434375 -0.000417489 22 1 0.000107055 0.000167187 -0.000040186 23 6 0.000774525 0.002522113 0.000967925 24 6 -0.000531389 -0.001069676 -0.001526020 25 6 -0.002215986 0.000773781 0.003336911 26 6 0.001056512 0.000288494 -0.000882085 27 6 -0.000658509 -0.001780633 0.001200307 28 1 0.000014602 0.000298429 0.000194675 29 1 -0.000365221 0.001080519 0.000179532 30 1 0.000498556 0.000891221 0.000480176 31 1 0.000401810 -0.000341874 -0.000078027 32 1 0.000693036 0.000651835 -0.001204386 33 8 0.000473122 -0.002914530 -0.001940837 34 8 0.001556419 0.002789484 0.000213147 35 8 0.000389267 0.000246251 -0.002618482 36 1 -0.000635234 -0.000639181 0.000051706 37 8 -0.000266094 0.000188112 0.000161005 38 1 0.000256945 -0.000447790 0.000212625 39 6 -0.001655010 -0.000440141 0.002704450 40 8 0.000847026 0.000146069 -0.000164979 41 8 -0.000826468 -0.000165892 -0.001459165 42 6 0.000301532 0.001061366 0.000420810 43 6 -0.000365970 -0.000472264 -0.000078261 44 6 -0.001076711 -0.000437610 0.000388919 45 6 0.001357891 0.001046986 -0.000907528 46 6 0.001250087 -0.002361930 -0.000109495 47 1 -0.000397841 -0.000933616 0.000356925 48 1 0.000227396 0.000160338 0.000059310 49 1 -0.000070966 0.000053382 0.000351961 50 1 0.000138076 0.000694714 0.000046738 51 1 -0.000423522 -0.000324867 0.000027666 52 8 -0.000154086 -0.000490607 0.001273439 53 8 0.000189125 -0.000269042 -0.001041966 54 8 -0.000017695 -0.000335752 -0.000397003 55 1 0.000419705 0.000043529 0.000097862 56 8 0.001212489 -0.000908298 0.001586694 57 1 0.000581469 -0.000023964 -0.000049524 58 6 -0.004097390 -0.000251439 0.001523956 59 8 0.000394868 0.000134423 -0.000628070 60 8 0.001663937 0.000562650 0.000280399 61 6 -0.000660509 -0.000110629 0.000171657 62 1 0.000262091 0.000131203 -0.000040365 63 1 -0.000134651 -0.000232415 0.000010400 64 1 0.000252515 0.000163504 -0.000141319 65 6 -0.001894170 -0.000221058 0.000769706 66 6 0.000193270 0.000986567 -0.000044682 67 6 0.000555488 -0.000253375 -0.000134701 68 6 -0.000381486 0.001064949 0.000894823 69 6 0.000728199 -0.000616249 -0.000596512 70 1 0.000291924 0.000234906 -0.000249301 71 1 -0.000135115 -0.000036069 0.000240564 72 1 -0.000180683 -0.000087725 -0.000086920 73 1 -0.000088529 -0.000253112 0.000248956 74 1 -0.000216570 -0.000032532 0.000024177 75 8 0.001419601 -0.000515612 -0.000851486 76 8 -0.000326169 -0.000021648 -0.000381239 77 1 0.000296839 -0.000118393 0.000201416 78 8 -0.000088217 0.000056060 -0.000168255 79 1 0.000096942 0.000158906 0.000210384 80 8 0.000609864 -0.000279881 0.000722695 81 1 0.001318654 0.000154763 -0.001008499 82 6 -0.003997061 -0.000424595 -0.000913604 83 8 0.001452848 -0.000137057 0.000389673 84 8 0.001835008 0.000152082 0.000252484 85 6 -0.000104774 0.000379438 -0.000059818 86 1 0.000038957 0.000022566 -0.000066115 87 1 -0.000014315 -0.000081601 0.000020353 88 1 0.000039350 -0.000071425 0.000057399 89 6 0.000479952 -0.000358370 -0.000548294 90 1 -0.000072261 0.000143917 0.000026880 91 1 -0.000003772 0.000096817 -0.000007977 92 1 -0.000058364 -0.000031558 0.000159630 93 19 -0.001964015 -0.000744235 -0.000751138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097390 RMS 0.000934147 Leave Link 716 at Thu Oct 23 14:28:02 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 0.004557894 RMS 0.000955809 Search for a local minimum. Step number 28 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95581D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -2.25D-03 DEPred=-2.40D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 5.0454D-01 2.0670D+00 Trust test= 9.40D-01 RLast= 6.89D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 ITU= 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00083 0.00284 0.00308 0.00345 0.00401 Eigenvalues --- 0.00409 0.00507 0.00523 0.00578 0.00647 Eigenvalues --- 0.00734 0.00836 0.00860 0.00945 0.01033 Eigenvalues --- 0.01102 0.01209 0.01260 0.01317 0.01418 Eigenvalues --- 0.01484 0.01495 0.01499 0.01510 0.01512 Eigenvalues --- 0.01530 0.01551 0.01590 0.01599 0.01615 Eigenvalues --- 0.01647 0.01700 0.01710 0.01816 0.01882 Eigenvalues --- 0.01996 0.02101 0.02156 0.02222 0.02252 Eigenvalues --- 0.02302 0.02570 0.02729 0.02778 0.03053 Eigenvalues --- 0.03162 0.03310 0.03408 0.03546 0.03709 Eigenvalues --- 0.03816 0.04343 0.04366 0.04392 0.04458 Eigenvalues --- 0.04541 0.04591 0.04648 0.04795 0.04847 Eigenvalues --- 0.04878 0.04930 0.05082 0.05128 0.05233 Eigenvalues --- 0.05302 0.05360 0.05422 0.05526 0.05630 Eigenvalues --- 0.05664 0.05800 0.05893 0.06063 0.06104 Eigenvalues --- 0.06158 0.06304 0.06517 0.06604 0.06725 Eigenvalues --- 0.06790 0.06921 0.07013 0.07025 0.07167 Eigenvalues --- 0.07173 0.07208 0.07271 0.07413 0.07620 Eigenvalues --- 0.07734 0.07836 0.07974 0.08264 0.08785 Eigenvalues --- 0.08957 0.09202 0.09661 0.09787 0.10172 Eigenvalues --- 0.10339 0.10344 0.10359 0.10448 0.10704 Eigenvalues --- 0.10789 0.10797 0.10801 0.10863 0.11301 Eigenvalues --- 0.11859 0.12054 0.12275 0.13539 0.13830 Eigenvalues --- 0.14856 0.14974 0.15484 0.15652 0.15742 Eigenvalues --- 0.15794 0.15969 0.15989 0.15994 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16012 Eigenvalues --- 0.16038 0.16039 0.16103 0.16109 0.16299 Eigenvalues --- 0.16665 0.17116 0.17248 0.17465 0.17717 Eigenvalues --- 0.18407 0.18525 0.19190 0.19331 0.19571 Eigenvalues --- 0.19633 0.19700 0.19761 0.20182 0.20503 Eigenvalues --- 0.21155 0.23118 0.23339 0.23727 0.23840 Eigenvalues --- 0.24036 0.24257 0.24810 0.24889 0.24931 Eigenvalues --- 0.24963 0.24994 0.24999 0.25034 0.25066 Eigenvalues --- 0.25168 0.25379 0.25531 0.25721 0.25863 Eigenvalues --- 0.26104 0.26147 0.26270 0.26393 0.26596 Eigenvalues --- 0.26708 0.26989 0.27162 0.27349 0.27619 Eigenvalues --- 0.29085 0.29246 0.29469 0.30347 0.30964 Eigenvalues --- 0.31138 0.31164 0.31320 0.31463 0.31506 Eigenvalues --- 0.31557 0.31588 0.31628 0.31694 0.31731 Eigenvalues --- 0.31844 0.31911 0.31923 0.31942 0.32024 Eigenvalues --- 0.32095 0.32224 0.32610 0.33359 0.33502 Eigenvalues --- 0.33695 0.33984 0.34221 0.34226 0.34238 Eigenvalues --- 0.34241 0.34243 0.34342 0.34403 0.34445 Eigenvalues --- 0.34452 0.34464 0.38430 0.38795 0.39424 Eigenvalues --- 0.39813 0.40590 0.40835 0.41025 0.41347 Eigenvalues --- 0.41891 0.42352 0.42669 0.42896 0.42975 Eigenvalues --- 0.43222 0.43347 0.43548 0.43644 0.43849 Eigenvalues --- 0.44158 0.44202 0.44338 0.44861 0.45279 Eigenvalues --- 0.45294 0.45702 0.45805 0.46934 0.48535 Eigenvalues --- 0.50971 0.52406 0.53180 0.54246 0.55320 Eigenvalues --- 0.56528 0.56846 0.57728 0.57953 0.58022 Eigenvalues --- 0.58074 0.58123 0.58176 0.58934 0.63877 Eigenvalues --- 0.72295 0.80335 0.95995 0.97541 0.98744 Eigenvalues --- 0.99073 2.52777 4.71332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-9.12220775D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.25D-03 SmlDif= 1.00D-05 RMS Error= 0.3604799783D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.30791 -0.30791 Iteration 1 RMS(Cart)= 0.19286743 RMS(Int)= 0.04482459 Iteration 2 RMS(Cart)= 0.20863911 RMS(Int)= 0.01681768 Iteration 3 RMS(Cart)= 0.11144640 RMS(Int)= 0.00496612 Iteration 4 RMS(Cart)= 0.00721521 RMS(Int)= 0.00258343 Iteration 5 RMS(Cart)= 0.00004733 RMS(Int)= 0.00258330 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00258330 ITry= 1 IFail=0 DXMaxC= 3.11D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18915910 RMS(Int)= 0.03697497 Iteration 2 RMS(Cart)= 0.19385900 RMS(Int)= 0.01333480 Iteration 3 RMS(Cart)= 0.07290604 RMS(Int)= 0.00285464 Iteration 4 RMS(Cart)= 0.00326683 RMS(Int)= 0.00213311 Iteration 5 RMS(Cart)= 0.00001343 RMS(Int)= 0.00213309 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00213309 ITry= 2 IFail=0 DXMaxC= 2.81D+00 DCOld= 3.11D+00 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 2.53905 -0.00077 -0.00032 -0.00593 -0.00528 2.53378 R2 2.57958 -0.00170 -0.00061 -0.00594 -0.00573 2.57385 R3 2.85254 -0.00118 -0.00048 -0.00877 -0.00838 2.84416 R4 2.88938 -0.00022 0.00071 0.00676 0.00651 2.89590 R5 2.06099 0.00036 -0.00063 -0.00093 -0.00147 2.05952 R6 2.72923 -0.00109 0.00232 0.01526 0.01590 2.74512 R7 2.64692 -0.00159 -0.00089 -0.01608 -0.01536 2.63156 R8 2.89174 -0.00012 0.00037 -0.00014 -0.00005 2.89169 R9 2.07732 -0.00027 -0.00011 -0.00187 -0.00179 2.07553 R10 2.67092 0.00000 0.00002 0.00203 0.00184 2.67276 R11 2.85701 0.00018 0.00023 -0.00196 -0.00136 2.85565 R12 2.07592 -0.00008 -0.00007 -0.00106 -0.00102 2.07489 R13 2.69991 0.00040 -0.00018 0.00015 -0.00005 2.69986 R14 2.04190 0.00092 0.00047 0.00714 0.00689 2.04879 R15 2.72260 -0.00066 0.00137 0.01130 0.01154 2.73415 R16 1.83579 -0.00006 -0.00002 0.00010 0.00007 1.83586 R17 1.83216 0.00028 -0.00014 -0.00033 -0.00044 1.83173 R18 2.52285 -0.00137 -0.00090 -0.00381 -0.00433 2.51852 R19 2.30967 -0.00102 0.00049 -0.00087 -0.00029 2.30938 R20 2.71159 0.00105 0.00041 0.00476 0.00469 2.71628 R21 2.06600 -0.00021 -0.00017 -0.00256 -0.00247 2.06353 R22 2.05991 0.00002 -0.00004 -0.00005 -0.00008 2.05983 R23 2.06558 -0.00002 -0.00022 -0.00018 -0.00038 2.06520 R24 2.92034 -0.00016 0.00048 0.00811 0.00520 2.92554 R25 2.07353 -0.00019 -0.00016 -0.00169 -0.00169 2.07184 R26 2.67739 0.00138 -0.00040 -0.00002 -0.00368 2.67371 R27 2.90515 -0.00015 0.00064 0.00362 0.00390 2.90905 R28 2.92382 -0.00090 0.00188 0.00188 0.00481 2.92864 R29 2.06407 -0.00133 0.00070 -0.00693 -0.00554 2.05854 R30 2.70151 0.00040 0.00041 0.00279 0.00312 2.70463 R31 2.64121 0.00426 0.00120 0.00992 0.01013 2.65133 R32 2.92526 -0.00128 -0.00027 -0.01114 -0.00791 2.91735 R33 2.08132 -0.00034 0.00034 0.00102 0.00126 2.08257 R34 2.66148 0.00182 -0.00095 -0.00071 -0.00160 2.65988 R35 2.89666 -0.00067 -0.00029 -0.00388 -0.00200 2.89467 R36 2.08170 -0.00046 0.00035 0.00059 0.00088 2.08258 R37 2.67882 0.00027 0.00057 0.00177 0.00216 2.68098 R38 2.06850 -0.00035 0.00002 -0.00245 -0.00219 2.06631 R39 5.37984 -0.00182 0.01029 0.06122 0.06539 5.44523 R40 2.72144 -0.00021 0.00126 -0.00395 -0.00230 2.71913 R41 1.85485 -0.00025 0.00058 0.00151 0.00194 1.85679 R42 1.83440 0.00038 0.00006 0.00104 0.00099 1.83540 R43 2.51649 -0.00078 -0.00021 -0.00429 -0.00407 2.51242 R44 2.30230 -0.00151 0.00023 0.00181 0.00187 2.30416 R45 2.73532 -0.00032 -0.00002 -0.00106 -0.00098 2.73434 R46 2.91066 -0.00091 0.00129 -0.00090 0.00058 2.91124 R47 2.07785 -0.00025 -0.00018 -0.00123 -0.00129 2.07656 R48 2.69397 0.00111 0.00093 0.01033 0.01021 2.70418 R49 2.88230 0.00070 -0.00115 -0.00195 -0.00290 2.87940 R50 2.90262 -0.00114 -0.00047 -0.00891 -0.00840 2.89421 R51 2.06733 0.00039 -0.00005 0.00224 0.00197 2.06930 R52 2.72926 0.00016 0.00045 0.00210 0.00233 2.73159 R53 2.63715 0.00044 0.00014 0.00198 0.00192 2.63907 R54 2.94460 -0.00192 0.00022 -0.00842 -0.00743 2.93717 R55 2.08014 -0.00006 0.00007 -0.00061 -0.00048 2.07966 R56 2.67788 0.00048 -0.00017 0.00087 0.00061 2.67849 R57 2.90889 0.00203 0.00186 0.01113 0.01179 2.92068 R58 2.07514 -0.00034 -0.00003 -0.00141 -0.00129 2.07385 R59 2.69647 0.00011 0.00015 0.00002 0.00017 2.69663 R60 2.05928 -0.00022 -0.00037 -0.00027 -0.00061 2.05867 R61 2.72674 -0.00065 0.00002 -0.00019 -0.00016 2.72658 R62 1.83873 0.00036 -0.00004 0.00011 0.00006 1.83879 R63 1.83375 0.00032 0.00001 0.00008 0.00008 1.83383 R64 2.55218 -0.00027 -0.00012 0.00130 0.00105 2.55323 R65 2.28174 -0.00087 0.00015 -0.00137 -0.00108 2.28065 R66 2.73747 0.00004 -0.00055 -0.00360 -0.00378 2.73369 R67 2.06081 0.00016 -0.00018 -0.00097 -0.00106 2.05976 R68 2.06328 0.00013 0.00016 0.00331 0.00314 2.06642 R69 2.05945 0.00011 -0.00010 0.00008 -0.00003 2.05942 R70 2.89826 -0.00077 0.00116 0.00570 0.00627 2.90453 R71 2.08205 -0.00020 0.00024 0.00114 0.00126 2.08331 R72 2.68060 0.00153 -0.00123 -0.00747 -0.00797 2.67263 R73 2.89067 0.00009 -0.00001 -0.00042 -0.00039 2.89028 R74 2.91236 -0.00055 0.00063 0.00168 0.00217 2.91453 R75 2.06891 -0.00021 0.00003 -0.00097 -0.00084 2.06806 R76 2.67034 0.00044 -0.00044 0.00005 -0.00038 2.66995 R77 2.67573 -0.00022 0.00039 0.00000 0.00039 2.67612 R78 2.90914 0.00038 -0.00011 -0.00178 -0.00169 2.90745 R79 2.07014 -0.00024 0.00001 -0.00057 -0.00051 2.06963 R80 2.66420 0.00021 -0.00032 -0.00136 -0.00154 2.66266 R81 2.90694 0.00100 -0.00070 -0.00850 -0.00836 2.89858 R82 2.07014 -0.00007 -0.00004 -0.00049 -0.00048 2.06966 R83 2.69306 -0.00133 -0.00071 -0.00148 -0.00204 2.69103 R84 2.06956 0.00027 -0.00006 -0.00037 -0.00039 2.06917 R85 1.83346 0.00037 -0.00007 0.00007 -0.00001 1.83345 R86 1.83830 0.00026 -0.00003 0.00016 0.00011 1.83842 R87 1.84722 0.00116 -0.00056 -0.00198 -0.00235 1.84487 R88 2.51358 0.00133 -0.00084 -0.00521 -0.00553 2.50805 R89 2.29834 -0.00157 0.00051 0.00227 0.00255 2.30089 R90 2.72817 -0.00025 0.00047 0.00138 0.00171 2.72988 R91 2.06459 0.00003 -0.00003 0.00003 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-0.00002 -0.00060 0.00068 0.00001 -3.07820 D226 -1.04656 0.00005 -0.00125 0.00306 0.00150 -1.04506 D227 -3.07303 -0.00005 -0.00095 -0.00871 -0.00878 -3.08181 D228 -1.01451 -0.00004 -0.00024 0.00072 0.00041 -1.01410 D229 1.01714 0.00003 -0.00089 0.00310 0.00190 1.01904 D230 -0.83068 -0.00002 -0.00094 -0.02339 -0.02199 -0.85267 D231 1.32488 0.00016 -0.00173 -0.02484 -0.02409 1.30079 D232 -2.87370 0.00000 -0.00138 -0.02403 -0.02300 -2.89670 D233 -1.13391 0.00002 -0.00088 -0.00929 -0.00923 -1.14314 D234 0.93249 -0.00008 -0.00018 -0.00404 -0.00383 0.92866 D235 3.03630 -0.00028 0.00056 -0.00322 -0.00234 3.03396 D236 3.08201 -0.00024 -0.00110 -0.01678 -0.01620 3.06581 D237 -1.13477 -0.00033 -0.00039 -0.01154 -0.01080 -1.14557 D238 0.96904 -0.00053 0.00034 -0.01072 -0.00931 0.95973 D239 1.06407 -0.00099 -0.00020 -0.01248 -0.01141 1.05266 D240 3.13047 -0.00109 0.00051 -0.00724 -0.00601 3.12446 D241 -1.04890 -0.00129 0.00125 -0.00641 -0.00452 -1.05342 D242 1.01017 -0.00055 0.00191 -0.01818 -0.01446 0.99571 D243 -1.16731 -0.00042 0.00162 -0.01470 -0.01160 -1.17891 D244 3.07389 -0.00067 0.00162 -0.01429 -0.01125 3.06263 D245 3.09291 0.00005 0.00037 -0.00758 -0.00645 3.08646 D246 -0.00590 0.00019 -0.00128 -0.00402 -0.00490 -0.01080 D247 1.06303 0.00005 0.00125 0.01193 0.01198 1.07501 D248 -3.13352 -0.00001 0.00133 0.01201 0.01214 -3.12139 D249 -1.04456 0.00000 0.00142 0.01256 0.01272 -1.03184 Item Value Threshold Converged? Maximum Force 0.004558 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 2.807410 0.001800 NO RMS Displacement 0.351264 0.001200 NO Predicted change in Energy=-3.253793D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:28:02 2014, MaxMem= 1048576000 cpu: 3.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.200952 -0.722208 1.969145 2 6 0 -4.597749 -0.678401 -0.051199 3 6 0 -5.637018 0.012664 0.838031 4 6 0 -5.655672 -0.613728 2.234041 5 6 0 -4.255788 -0.700077 2.796564 6 1 0 -6.625283 -0.138551 0.383296 7 1 0 -6.261903 0.040663 2.874221 8 1 0 -4.117293 -0.660613 3.871133 9 1 0 -4.887541 -1.700744 -0.293299 10 8 0 -3.305120 -0.697668 0.611335 11 8 0 -4.475319 0.132981 -1.176321 12 8 0 -5.334160 1.385930 0.989186 13 1 0 -5.198858 1.736289 0.093225 14 8 0 -6.261061 -1.898345 2.077651 15 1 0 -6.467419 -2.254981 2.955024 16 6 0 -1.752075 -0.533008 2.329948 17 8 0 -1.160342 -1.292106 3.251812 18 8 0 -1.086855 0.328362 1.774084 19 6 0 -1.715516 -2.519068 3.754249 20 1 0 -2.457355 -2.936404 3.070209 21 1 0 -0.864006 -3.191310 3.859851 22 1 0 -2.159331 -2.358894 4.740002 23 6 0 -2.807222 0.760077 -2.868430 24 6 0 -1.343169 -0.668659 -1.618294 25 6 0 -2.123678 -1.980179 -1.887555 26 6 0 -3.388336 -1.638401 -2.704340 27 6 0 -3.931757 -0.225829 -2.468282 28 1 0 -2.911864 0.945703 -3.943896 29 1 0 -2.434095 -2.362810 -0.901783 30 1 0 -3.046907 -1.629385 -3.752130 31 1 0 -4.763499 -0.065995 -3.159863 32 1 0 -1.755882 -0.289026 -0.684385 33 8 0 -1.492791 0.267759 -2.690277 34 8 0 0.030760 -0.805606 -1.369203 35 8 0 -1.455717 -2.985096 -2.612238 36 1 0 -0.689294 -3.296123 -2.081859 37 8 0 -4.438905 -2.580688 -2.558895 38 1 0 -4.112302 -3.427985 -2.903491 39 6 0 -2.962897 2.111956 -2.148745 40 8 0 -4.043992 2.759179 -2.572941 41 8 0 -2.143257 2.572581 -1.372387 42 6 0 1.919644 -0.016848 -2.647253 43 6 0 2.642696 -0.502100 -0.358333 44 6 0 2.936299 -1.878841 -0.961685 45 6 0 1.805117 -2.360785 -1.912449 46 6 0 0.940347 -1.183798 -2.418042 47 1 0 2.779743 -0.390039 -3.220380 48 1 0 3.016242 -2.582739 -0.119512 49 1 0 2.312730 -2.803523 -2.778862 50 1 0 0.407889 -1.443659 -3.332237 51 1 0 1.787858 -0.569966 0.322647 52 8 0 2.353668 0.481040 -1.377819 53 8 0 3.776024 -0.086564 0.343959 54 8 0 4.126687 -1.835356 -1.729863 55 1 0 4.791608 -1.363845 -1.198475 56 8 0 0.946073 -3.316698 -1.292293 57 1 0 1.412823 -4.165410 -1.232680 58 6 0 1.328315 1.107765 -3.488248 59 8 0 1.318627 2.295946 -2.845109 60 8 0 0.975645 0.934104 -4.629300 61 6 0 0.858969 3.428811 -3.618414 62 1 0 1.221476 3.361422 -4.644132 63 1 0 -0.234300 3.451471 -3.618077 64 1 0 1.257337 4.308273 -3.112934 65 6 0 4.705107 0.244951 2.537504 66 6 0 6.040684 2.091671 1.859692 67 6 0 4.978667 2.599302 0.863133 68 6 0 3.583915 2.145452 1.327716 69 6 0 3.568741 0.632182 1.577751 70 1 0 4.476594 0.692152 3.518914 71 1 0 5.188906 2.146662 -0.111742 72 1 0 3.346392 2.648848 2.270944 73 1 0 2.611634 0.324695 2.011720 74 1 0 7.046795 2.256191 1.461794 75 8 0 5.962381 0.697339 2.073999 76 8 0 5.834656 2.829174 3.050953 77 1 0 6.614833 2.730520 3.619213 78 8 0 5.081107 3.993788 0.689221 79 1 0 5.120238 4.380839 1.580902 80 8 0 2.553635 2.529305 0.422705 81 1 0 2.792493 2.146510 -0.443038 82 6 0 4.712433 -1.269897 2.748370 83 8 0 5.928552 -1.800391 2.781542 84 8 0 3.675403 -1.886145 2.913614 85 6 0 5.988500 -3.218629 3.049588 86 1 0 5.467995 -3.773746 2.265659 87 1 0 7.049354 -3.464710 3.058701 88 1 0 5.527849 -3.440063 4.014848 89 6 0 -4.289184 4.067749 -2.006201 90 1 0 -3.483640 4.751799 -2.282469 91 1 0 -5.235441 4.393419 -2.434833 92 1 0 -4.356029 4.003448 -0.917750 93 19 0 -0.020731 1.916791 -0.031214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0764729 0.0369580 0.0337668 Leave Link 202 at Thu Oct 23 14:28:02 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9341.9026121136 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= 93 NActive= 93 NUniq= 93 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 Oct 23 14:28:03 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= 883 RedAO= T EigKep= 1.03D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 809 810 819 824 824 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:28:06 2014, MaxMem= 1048576000 cpu: 24.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:28:06 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.004686 0.002405 0.003653 Rot= 0.999989 0.004300 0.001283 -0.001098 Ang= 0.53 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86890501381 Leave Link 401 at Thu Oct 23 14:28:26 2014, MaxMem= 1048576000 cpu: 162.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 760000000 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= -3495.62814251271 DIIS: error= 1.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.62814251271 IErMin= 1 ErrMin= 1.26D-02 ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 2.43D-01 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.56D-03 MaxDP=8.68D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.56D-03 CP: 9.93D-01 E= -3495.04273929112 Delta-E= 0.585403221588 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.42D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3495.62814251271 IErMin= 1 ErrMin= 1.26D-02 ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D+00 BMatP= 2.43D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D+00 0.141D+00 Coeff: 0.859D+00 0.141D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.00D-03 MaxDP=6.78D-02 DE= 5.85D-01 OVMax= 1.03D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.80D-04 CP: 9.96D-01 3.06D-01 E= -3496.03647275574 Delta-E= -0.993733464617 Rises=F Damp=F DIIS: error= 4.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.03647275574 IErMin= 3 ErrMin= 4.29D-03 ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.68D-02 BMatP= 2.43D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-02 0.176D+00 0.814D+00 Coeff: 0.982D-02 0.176D+00 0.814D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.41D-04 MaxDP=3.04D-02 DE=-9.94D-01 OVMax= 3.05D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.44D-04 CP: 9.94D-01 4.30D-01 8.46D-01 E= -3496.08106041757 Delta-E= -0.044587661834 Rises=F Damp=F DIIS: error= 2.60D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08106041757 IErMin= 4 ErrMin= 2.60D-03 ErrMax= 2.60D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-02 BMatP= 7.68D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.728D-01 0.446D+00 0.509D+00 Coeff: -0.285D-01 0.728D-01 0.446D+00 0.509D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=1.45D-02 DE=-4.46D-02 OVMax= 1.35D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.70D-05 CP: 9.95D-01 4.32D-01 8.83D-01 4.70D-01 E= -3496.09294860534 Delta-E= -0.011888187772 Rises=F Damp=F DIIS: error= 9.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09294860534 IErMin= 5 ErrMin= 9.25D-04 ErrMax= 9.25D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-03 BMatP= 1.61D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.163D-01 0.145D+00 0.279D+00 0.571D+00 Coeff: -0.115D-01 0.163D-01 0.145D+00 0.279D+00 0.571D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=5.67D-03 DE=-1.19D-02 OVMax= 6.47D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.86D-05 CP: 9.95D-01 4.30D-01 8.87D-01 5.39D-01 5.82D-01 E= -3496.09387681138 Delta-E= -0.000928206038 Rises=F Damp=F DIIS: error= 5.29D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09387681138 IErMin= 6 ErrMin= 5.29D-04 ErrMax= 5.29D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D-04 BMatP= 1.47D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-02 0.384D-02 0.496D-01 0.129D+00 0.366D+00 0.456D+00 Coeff: -0.427D-02 0.384D-02 0.496D-01 0.129D+00 0.366D+00 0.456D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=2.64D-03 DE=-9.28D-04 OVMax= 2.45D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.83D-06 CP: 9.95D-01 4.29D-01 8.87D-01 5.51D-01 6.42D-01 CP: 4.90D-01 E= -3496.09408094030 Delta-E= -0.000204128921 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09408094030 IErMin= 7 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-05 BMatP= 2.81D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.407D-03 0.113D-01 0.432D-01 0.148D+00 0.267D+00 Coeff-Com: 0.532D+00 Coeff: -0.124D-02 0.407D-03 0.113D-01 0.432D-01 0.148D+00 0.267D+00 Coeff: 0.532D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=6.70D-04 DE=-2.04D-04 OVMax= 7.66D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.26D-06 CP: 9.94D-01 4.30D-01 8.87D-01 5.54D-01 6.49D-01 CP: 5.41D-01 6.13D-01 E= -3496.09409595510 Delta-E= -0.000015014799 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09409595510 IErMin= 8 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-06 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03-0.155D-03 0.200D-02 0.140D-01 0.556D-01 0.118D+00 Coeff-Com: 0.315D+00 0.496D+00 Coeff: -0.361D-03-0.155D-03 0.200D-02 0.140D-01 0.556D-01 0.118D+00 Coeff: 0.315D+00 0.496D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.00D-04 DE=-1.50D-05 OVMax= 1.91D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.85D-07 CP: 9.95D-01 4.30D-01 8.87D-01 5.53D-01 6.52D-01 CP: 5.48D-01 6.49D-01 6.09D-01 E= -3496.09409759951 Delta-E= -0.000001644414 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09409759951 IErMin= 9 ErrMin= 8.99D-06 ErrMax= 8.99D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-07 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-04-0.117D-03 0.198D-04 0.318D-02 0.148D-01 0.359D-01 Coeff-Com: 0.112D+00 0.249D+00 0.586D+00 Coeff: -0.679D-04-0.117D-03 0.198D-04 0.318D-02 0.148D-01 0.359D-01 Coeff: 0.112D+00 0.249D+00 0.586D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=6.08D-05 DE=-1.64D-06 OVMax= 1.08D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.76D-07 CP: 9.95D-01 4.30D-01 8.87D-01 5.53D-01 6.52D-01 CP: 5.50D-01 6.58D-01 6.36D-01 7.33D-01 E= -3496.09409767397 Delta-E= -0.000000074455 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09409767397 IErMin=10 ErrMin= 5.26D-06 ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-05-0.424D-04-0.346D-03-0.291D-03 0.201D-03 0.349D-02 Coeff-Com: 0.186D-01 0.751D-01 0.380D+00 0.523D+00 Coeff: 0.734D-05-0.424D-04-0.346D-03-0.291D-03 0.201D-03 0.349D-02 Coeff: 0.186D-01 0.751D-01 0.380D+00 0.523D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=2.45D-05 DE=-7.45D-08 OVMax= 5.13D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 9.95D-01 4.30D-01 8.87D-01 5.53D-01 6.52D-01 CP: 5.50D-01 6.61D-01 6.49D-01 7.99D-01 6.53D-01 E= -3496.09409770056 Delta-E= -0.000000026588 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09409770056 IErMin=11 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.35D-09 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04-0.937D-05-0.189D-03-0.576D-03-0.185D-02-0.278D-02 Coeff-Com: -0.467D-02 0.925D-02 0.141D+00 0.294D+00 0.566D+00 Coeff: 0.149D-04-0.937D-05-0.189D-03-0.576D-03-0.185D-02-0.278D-02 Coeff: -0.467D-02 0.925D-02 0.141D+00 0.294D+00 0.566D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=8.05D-06 DE=-2.66D-08 OVMax= 1.28D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 9.95D-01 4.30D-01 8.87D-01 5.53D-01 6.52D-01 CP: 5.50D-01 6.60D-01 6.52D-01 8.16D-01 7.00D-01 CP: 7.05D-01 E= -3496.09409770272 Delta-E= -0.000000002166 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.09409770272 IErMin=12 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.50D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-05-0.297D-06-0.627D-04-0.270D-03-0.983D-03-0.179D-02 Coeff-Com: -0.433D-02-0.295D-02 0.339D-01 0.962D-01 0.303D+00 0.578D+00 Coeff: 0.668D-05-0.297D-06-0.627D-04-0.270D-03-0.983D-03-0.179D-02 Coeff: -0.433D-02-0.295D-02 0.339D-01 0.962D-01 0.303D+00 0.578D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.64D-06 DE=-2.17D-09 OVMax= 5.79D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 9.95D-01 4.30D-01 8.87D-01 5.53D-01 6.52D-01 CP: 5.50D-01 6.60D-01 6.52D-01 8.23D-01 7.12D-01 CP: 7.65D-01 7.10D-01 E= -3496.09409770297 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3496.09409770297 IErMin=13 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.07D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-05 0.111D-05-0.184D-04-0.109D-03-0.430D-03-0.859D-03 Coeff-Com: -0.234D-02-0.326D-02 0.429D-02 0.263D-01 0.127D+00 0.383D+00 Coeff-Com: 0.466D+00 Coeff: 0.249D-05 0.111D-05-0.184D-04-0.109D-03-0.430D-03-0.859D-03 Coeff: -0.234D-02-0.326D-02 0.429D-02 0.263D-01 0.127D+00 0.383D+00 Coeff: 0.466D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.51D-06 DE=-2.49D-10 OVMax= 2.82D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.47D-09 CP: 9.95D-01 4.30D-01 8.87D-01 5.53D-01 6.52D-01 CP: 5.50D-01 6.60D-01 6.53D-01 8.24D-01 7.16D-01 CP: 7.81D-01 7.79D-01 5.84D-01 E= -3496.09409770366 Delta-E= -0.000000000693 Rises=F Damp=F DIIS: error= 6.36D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3496.09409770366 IErMin=14 ErrMin= 6.36D-08 ErrMax= 6.36D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.43D-12 BMatP= 9.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-06 0.528D-06 0.101D-05-0.116D-04-0.610D-04-0.150D-03 Coeff-Com: -0.488D-03-0.117D-02-0.342D-02-0.206D-02 0.156D-01 0.108D+00 Coeff-Com: 0.246D+00 0.638D+00 Coeff: 0.291D-06 0.528D-06 0.101D-05-0.116D-04-0.610D-04-0.150D-03 Coeff: -0.488D-03-0.117D-02-0.342D-02-0.206D-02 0.156D-01 0.108D+00 Coeff: 0.246D+00 0.638D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=5.18D-07 DE=-6.93D-10 OVMax= 5.79D-07 SCF Done: E(RB3LYP) = -3496.09409770 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0075 KE= 3.470092645727D+03 PE=-2.685596860751D+04 EE= 1.054787925197D+04 Leave Link 502 at Thu Oct 23 14:35:50 2014, MaxMem= 1048576000 cpu: 3533.1 (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 Oct 23 14:35:50 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 14:35:50 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 Oct 23 14:37:24 2014, MaxMem= 1048576000 cpu: 750.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.67289628D-01-2.36206038D-01 1.49146712D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004688306 0.004288129 -0.003410892 2 6 -0.000822284 0.004316249 0.004138983 3 6 -0.002335580 -0.000054797 0.000522812 4 6 0.000305099 0.000295965 0.001050788 5 6 0.002030775 0.000284890 0.001165026 6 1 0.000180948 -0.000387018 -0.000511092 7 1 -0.000352808 -0.000402201 -0.000120359 8 1 0.001779165 -0.001709031 0.000647612 9 1 0.002262538 -0.002057613 -0.000823779 10 8 -0.000734397 -0.003289139 -0.004310981 11 8 0.004711473 0.002049380 -0.002690133 12 8 0.000137067 0.000098475 0.000988082 13 1 -0.000386255 -0.001409789 0.000284620 14 8 -0.000445130 -0.000115903 -0.000702158 15 1 0.000390455 -0.000187828 0.000345814 16 6 0.004459582 -0.000859935 0.002070121 17 8 -0.001858073 0.003597370 0.000672318 18 8 -0.002257427 -0.000766608 0.000650024 19 6 -0.000609623 -0.003013814 0.001368767 20 1 0.000378575 0.000010844 0.000378161 21 1 -0.000289869 -0.001561455 -0.000630597 22 1 -0.000914916 0.002068202 -0.000422321 23 6 -0.000421649 0.005000983 0.001509342 24 6 0.003370332 -0.007017786 -0.003494098 25 6 -0.005446984 -0.001339956 0.003876322 26 6 -0.001396182 -0.002695721 -0.001053696 27 6 -0.004808849 -0.005370416 -0.001446215 28 1 0.000760799 0.001136994 0.000942995 29 1 0.001489479 0.000599851 -0.002253603 30 1 0.000320908 0.001378507 0.000412155 31 1 -0.000362500 -0.001601335 0.000400022 32 1 0.002534461 0.006392374 -0.002261090 33 8 -0.000836544 -0.001109165 0.002944736 34 8 -0.002715588 0.000536548 0.000630729 35 8 0.003106847 0.000084011 -0.003787478 36 1 -0.001641653 0.000889848 -0.000578618 37 8 0.001637260 0.002490619 0.002945678 38 1 0.000831359 -0.000242439 0.001026198 39 6 0.006534369 0.002801273 -0.006787612 40 8 -0.001908256 -0.001682419 0.002409355 41 8 -0.005565811 -0.000434375 -0.000107582 42 6 -0.001305500 0.001902803 0.001309238 43 6 -0.000616113 -0.001299926 -0.000178819 44 6 -0.002157861 -0.000763779 -0.000479521 45 6 0.000304316 0.000208140 -0.000657405 46 6 0.001998055 -0.002080178 0.001120741 47 1 -0.000594386 -0.000156556 0.000842899 48 1 0.000814842 -0.000068331 -0.000130468 49 1 -0.000587058 0.000334752 -0.000615863 50 1 -0.000263327 -0.000018768 -0.000214057 51 1 -0.001018537 0.000101614 -0.000832768 52 8 0.002651998 -0.002390834 0.002802828 53 8 0.001002659 0.001067445 -0.000688159 54 8 0.000166900 -0.000504525 0.000402464 55 1 0.000359513 -0.000132180 0.000233328 56 8 -0.000841192 -0.000386575 0.001286187 57 1 0.000843900 0.000397824 -0.000114558 58 6 0.001457247 0.002821741 0.000466226 59 8 -0.001868385 -0.000449349 0.000044885 60 8 -0.000945881 -0.000525268 0.000592050 61 6 -0.000933459 -0.000294754 0.000005060 62 1 0.000729950 0.000166659 -0.000116691 63 1 0.000187813 -0.000283661 0.000024990 64 1 0.000221628 0.000219799 -0.000258109 65 6 -0.003619402 -0.000454773 0.000677831 66 6 -0.000404639 0.001056000 0.000913520 67 6 0.001080507 -0.000254912 0.000809189 68 6 -0.001067705 0.002779508 0.003135247 69 6 0.002359532 -0.000753351 0.000182692 70 1 0.000380004 0.000052253 -0.000852265 71 1 0.000025940 -0.000044383 0.000023979 72 1 0.000291211 -0.000099855 0.000398683 73 1 -0.000035004 -0.000505117 0.000634603 74 1 -0.000114586 0.000108609 -0.000114172 75 8 0.002880151 -0.001061095 -0.002310534 76 8 -0.000361485 0.000652516 -0.001010920 77 1 0.000182393 -0.000368613 0.000098170 78 8 -0.000300049 -0.000127795 -0.000088991 79 1 0.000315021 0.000047806 0.000188731 80 8 0.002904313 -0.000790429 -0.000383507 81 1 -0.002006523 0.000860499 -0.002947965 82 6 -0.006089920 -0.000188651 0.001720754 83 8 0.003303445 -0.000993827 0.000028628 84 8 0.002474130 0.000549211 -0.001466019 85 6 -0.000333046 0.000820525 -0.000177395 86 1 0.000029868 -0.000046942 -0.000074846 87 1 0.000034529 0.000057567 -0.000025830 88 1 0.000023659 -0.000052282 0.000082619 89 6 0.000155445 0.000593194 -0.000047731 90 1 -0.000013666 -0.000051240 -0.000012821 91 1 0.000015916 0.000037218 -0.000050161 92 1 -0.000096692 0.000033477 0.000116295 93 19 0.001956722 -0.000732978 -0.000280614 ------------------------------------------------------------------- Cartesian Forces: Max 0.007017786 RMS 0.001857551 Leave Link 716 at Thu Oct 23 14:37:24 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 0.010585980 RMS 0.001936208 Search for a local minimum. Step number 29 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19362D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 28 DE= 2.05D-03 DEPred=-3.25D-03 R=-6.30D-01 Trust test=-6.30D-01 RLast= 2.09D+00 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 ITU= 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55487. Iteration 1 RMS(Cart)= 0.16621401 RMS(Int)= 0.00847012 Iteration 2 RMS(Cart)= 0.05150282 RMS(Int)= 0.00091128 Iteration 3 RMS(Cart)= 0.00125723 RMS(Int)= 0.00051697 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00051697 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051697 ITry= 1 IFail=0 DXMaxC= 1.65D+00 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 2.53378 -0.00276 0.00293 0.00000 0.00284 2.53662 R2 2.57385 0.00344 0.00318 0.00000 0.00313 2.57698 R3 2.84416 -0.00013 0.00465 0.00000 0.00465 2.84881 R4 2.89590 0.00282 -0.00361 0.00000 -0.00355 2.89234 R5 2.05952 0.00151 0.00082 0.00000 0.00082 2.06034 R6 2.74512 -0.00110 -0.00882 0.00000 -0.00878 2.73634 R7 2.63156 0.00357 0.00852 0.00000 0.00852 2.64008 R8 2.89169 -0.00049 0.00003 0.00000 0.00009 2.89178 R9 2.07553 0.00010 0.00099 0.00000 0.00099 2.07653 R10 2.67276 -0.00119 -0.00102 0.00000 -0.00102 2.67174 R11 2.85565 -0.00213 0.00075 0.00000 0.00071 2.85636 R12 2.07489 -0.00012 0.00057 0.00000 0.00057 2.07546 R13 2.69986 0.00034 0.00003 0.00000 0.00003 2.69989 R14 2.04879 0.00081 -0.00382 0.00000 -0.00382 2.04497 R15 2.73415 0.00055 -0.00640 0.00000 -0.00640 2.72774 R16 1.83586 -0.00083 -0.00004 0.00000 -0.00004 1.83582 R17 1.83173 0.00030 0.00024 0.00000 0.00024 1.83197 R18 2.51852 -0.00114 0.00240 0.00000 0.00240 2.52092 R19 2.30938 -0.00207 0.00016 0.00000 0.00016 2.30954 R20 2.71628 0.00293 -0.00260 0.00000 -0.00260 2.71367 R21 2.06353 -0.00050 0.00137 0.00000 0.00137 2.06490 R22 2.05983 0.00068 0.00005 0.00000 0.00005 2.05987 R23 2.06520 0.00029 0.00021 0.00000 0.00021 2.06541 R24 2.92554 0.00668 -0.00289 0.00000 -0.00221 2.92334 R25 2.07184 -0.00081 0.00094 0.00000 0.00094 2.07278 R26 2.67371 0.00657 0.00204 0.00000 0.00275 2.67646 R27 2.90905 -0.00085 -0.00216 0.00000 -0.00216 2.90688 R28 2.92864 0.00013 -0.00267 0.00000 -0.00297 2.92566 R29 2.05854 -0.00191 0.00307 0.00000 0.00307 2.06161 R30 2.70463 0.00107 -0.00173 0.00000 -0.00187 2.70276 R31 2.65133 -0.00024 -0.00562 0.00000 -0.00562 2.64571 R32 2.91735 -0.00351 0.00439 0.00000 0.00383 2.92118 R33 2.08257 -0.00264 -0.00070 0.00000 -0.00070 2.08187 R34 2.65988 0.00225 0.00089 0.00000 0.00089 2.66077 R35 2.89467 -0.00158 0.00111 0.00000 0.00076 2.89543 R36 2.08258 -0.00028 -0.00049 0.00000 -0.00049 2.08209 R37 2.68098 -0.00291 -0.00120 0.00000 -0.00120 2.67978 R38 2.06631 -0.00021 0.00121 0.00000 0.00121 2.06753 R39 5.44523 0.00055 -0.03628 0.00000 -0.03628 5.40895 R40 2.71913 -0.00186 0.00128 0.00000 0.00128 2.72041 R41 1.85679 -0.00188 -0.00108 0.00000 -0.00108 1.85571 R42 1.83540 0.00013 -0.00055 0.00000 -0.00055 1.83485 R43 2.51242 0.00021 0.00226 0.00000 0.00226 2.51468 R44 2.30416 -0.00397 -0.00103 0.00000 -0.00103 2.30313 R45 2.73434 0.00055 0.00054 0.00000 0.00054 2.73488 R46 2.91124 0.00118 -0.00032 0.00000 -0.00035 2.91089 R47 2.07656 -0.00085 0.00072 0.00000 0.00072 2.07728 R48 2.70418 0.00170 -0.00567 0.00000 -0.00566 2.69851 R49 2.87940 0.00126 0.00161 0.00000 0.00161 2.88101 R50 2.89421 -0.00005 0.00466 0.00000 0.00464 2.89886 R51 2.06930 0.00027 -0.00109 0.00000 -0.00109 2.06821 R52 2.73159 -0.00138 -0.00129 0.00000 -0.00129 2.73029 R53 2.63907 0.00245 -0.00106 0.00000 -0.00106 2.63801 R54 2.93717 -0.00124 0.00412 0.00000 0.00414 2.94131 R55 2.07966 0.00000 0.00026 0.00000 0.00026 2.07992 R56 2.67849 0.00008 -0.00034 0.00000 -0.00034 2.67815 R57 2.92068 -0.00033 -0.00654 0.00000 -0.00652 2.91416 R58 2.07385 0.00008 0.00072 0.00000 0.00072 2.07456 R59 2.69663 0.00050 -0.00009 0.00000 -0.00009 2.69654 R60 2.05867 0.00031 0.00034 0.00000 0.00034 2.05901 R61 2.72658 -0.00019 0.00009 0.00000 0.00009 2.72667 R62 1.83879 0.00031 -0.00003 0.00000 -0.00003 1.83876 R63 1.83383 0.00005 -0.00005 0.00000 -0.00005 1.83379 R64 2.55323 -0.00069 -0.00058 0.00000 -0.00058 2.55264 R65 2.28065 -0.00021 0.00060 0.00000 0.00060 2.28125 R66 2.73369 -0.00003 0.00210 0.00000 0.00210 2.73579 R67 2.05976 0.00034 0.00059 0.00000 0.00059 2.06034 R68 2.06642 -0.00019 -0.00174 0.00000 -0.00174 2.06468 R69 2.05942 0.00014 0.00002 0.00000 0.00002 2.05944 R70 2.90453 -0.00168 -0.00348 0.00000 -0.00347 2.90105 R71 2.08331 -0.00082 -0.00070 0.00000 -0.00070 2.08261 R72 2.67263 0.00278 0.00442 0.00000 0.00443 2.67706 R73 2.89028 -0.00013 0.00022 0.00000 0.00022 2.89050 R74 2.91453 -0.00115 -0.00120 0.00000 -0.00121 2.91332 R75 2.06806 -0.00005 0.00047 0.00000 0.00047 2.06853 R76 2.66995 0.00082 0.00021 0.00000 0.00021 2.67016 R77 2.67612 -0.00060 -0.00022 0.00000 -0.00022 2.67590 R78 2.90745 0.00066 0.00094 0.00000 0.00093 2.90838 R79 2.06963 0.00000 0.00028 0.00000 0.00028 2.06991 R80 2.66266 -0.00009 0.00086 0.00000 0.00086 2.66351 R81 2.89858 0.00279 0.00464 0.00000 0.00464 2.90322 R82 2.06966 0.00023 0.00027 0.00000 0.00027 2.06993 R83 2.69103 0.00149 0.00113 0.00000 0.00113 2.69216 R84 2.06917 0.00042 0.00022 0.00000 0.00022 2.06939 R85 1.83345 0.00024 0.00000 0.00000 0.00000 1.83346 R86 1.83842 0.00020 -0.00006 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D113 2.92700 -0.00072 -0.02067 0.00000 -0.02158 2.90542 D114 0.93944 0.00040 -0.02057 0.00000 -0.02043 0.91901 D115 2.03108 0.00363 -0.01343 0.00000 -0.01352 2.01756 D116 -2.26099 0.00397 -0.00964 0.00000 -0.00954 -2.27053 D117 -0.11357 0.00392 -0.01847 0.00000 -0.01848 -0.13206 D118 -3.10969 -0.00132 -0.02824 0.00000 -0.02825 -3.13795 D119 -0.06423 0.00201 0.02899 0.00000 0.02900 -0.03522 D120 1.11432 -0.00004 -0.01498 0.00000 -0.01498 1.09934 D121 -3.08572 -0.00012 -0.01484 0.00000 -0.01484 -3.10056 D122 -0.99638 -0.00011 -0.01514 0.00000 -0.01514 -1.01152 D123 2.85893 0.00334 -0.00098 0.00000 -0.00096 2.85797 D124 0.83651 -0.00059 0.00388 0.00000 0.00388 0.84039 D125 -1.28033 0.00008 0.00407 0.00000 0.00407 -1.27625 D126 0.76695 0.00567 0.00370 0.00000 0.00365 0.77059 D127 -1.25548 0.00174 0.00856 0.00000 0.00849 -1.24699 D128 2.91087 0.00241 0.00875 0.00000 0.00868 2.91956 D129 -1.38681 0.00354 -0.00961 0.00000 -0.00959 -1.39640 D130 2.87395 -0.00039 -0.00475 0.00000 -0.00475 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D149 -0.94030 0.00141 0.01560 0.00000 0.01559 -0.92471 D150 0.37569 -0.00081 0.03055 0.00000 0.03055 0.40624 D151 -1.74610 -0.00096 0.02998 0.00000 0.02993 -1.71617 D152 2.45237 -0.00402 0.03173 0.00000 0.03171 2.48408 D153 -2.48710 -0.00031 -0.00853 0.00000 -0.00848 -2.49558 D154 -0.39668 -0.00049 0.00127 0.00000 0.00125 -0.39543 D155 1.67829 0.00035 -0.00463 0.00000 -0.00466 1.67364 D156 0.35905 -0.00015 -0.03389 0.00000 -0.03392 0.32513 D157 2.40456 -0.00080 -0.03409 0.00000 -0.03407 2.37049 D158 -1.77213 -0.00096 -0.02820 0.00000 -0.02822 -1.80034 D159 2.41736 0.00077 -0.02915 0.00000 -0.02918 2.38818 D160 -1.82032 0.00012 -0.02935 0.00000 -0.02933 -1.84965 D161 0.28618 -0.00004 -0.02346 0.00000 -0.02348 0.26270 D162 -1.75396 0.00008 -0.03144 0.00000 -0.03148 -1.78544 D163 0.29155 -0.00056 -0.03164 0.00000 -0.03163 0.25993 D164 2.39805 -0.00073 -0.02575 0.00000 -0.02577 2.37227 D165 0.80541 -0.00015 -0.00374 0.00000 -0.00379 0.80162 D166 2.94098 0.00044 -0.00288 0.00000 -0.00282 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-0.67733 -0.00054 -0.06406 0.00000 -0.06407 -0.74139 D186 1.42866 -0.00037 -0.06033 0.00000 -0.06033 1.36833 D187 -2.78049 0.00002 -0.05795 0.00000 -0.05795 -2.83844 D188 -3.01817 0.00082 -0.00798 0.00000 -0.00797 -3.02615 D189 1.16205 -0.00023 -0.01316 0.00000 -0.01316 1.14890 D190 -0.95745 -0.00045 -0.01040 0.00000 -0.01040 -0.96785 D191 1.15047 0.00054 -0.00509 0.00000 -0.00509 1.14538 D192 -0.95249 -0.00050 -0.01027 0.00000 -0.01028 -0.96276 D193 -3.07199 -0.00072 -0.00752 0.00000 -0.00752 -3.07951 D194 -1.00770 0.00134 -0.00212 0.00000 -0.00212 -1.00982 D195 -3.11066 0.00030 -0.00730 0.00000 -0.00731 -3.11796 D196 1.05303 0.00008 -0.00455 0.00000 -0.00455 1.04848 D197 0.99965 0.00070 0.01039 0.00000 0.01040 1.01004 D198 -1.08661 0.00051 0.01125 0.00000 0.01125 -1.07536 D199 -3.13658 0.00041 0.01237 0.00000 0.01237 -3.12420 D200 2.43902 -0.00005 0.07641 0.00000 0.07643 2.51544 D201 -0.74492 0.00064 0.07710 0.00000 0.07711 -0.66781 D202 -1.82018 0.00009 0.08185 0.00000 0.08185 -1.73833 D203 1.27906 0.00077 0.08254 0.00000 0.08254 1.36160 D204 0.27191 -0.00003 0.07845 0.00000 0.07845 0.35035 D205 -2.91203 0.00066 0.07914 0.00000 0.07913 -2.83290 D206 2.97468 0.00009 -0.00270 0.00000 -0.00271 2.97197 D207 0.91349 0.00002 -0.00369 0.00000 -0.00369 0.90980 D208 -1.11652 0.00010 -0.00346 0.00000 -0.00346 -1.11998 D209 0.93808 0.00019 -0.00238 0.00000 -0.00238 0.93570 D210 -1.12311 0.00012 -0.00336 0.00000 -0.00336 -1.12647 D211 3.13006 0.00020 -0.00313 0.00000 -0.00313 3.12693 D212 -1.20749 -0.00017 -0.00452 0.00000 -0.00453 -1.21202 D213 3.01451 -0.00024 -0.00551 0.00000 -0.00551 3.00900 D214 0.98449 -0.00016 -0.00528 0.00000 -0.00528 0.97921 D215 -0.99892 0.00020 -0.00272 0.00000 -0.00273 -1.00164 D216 -3.09356 0.00018 -0.00204 0.00000 -0.00205 -3.09561 D217 1.08233 -0.00019 -0.00189 0.00000 -0.00189 1.08044 D218 -2.87177 -0.00006 -0.01416 0.00000 -0.01415 -2.88593 D219 -0.77963 -0.00034 -0.01579 0.00000 -0.01579 -0.79542 D220 1.26147 -0.00006 -0.01529 0.00000 -0.01529 1.24618 D221 -0.91471 0.00030 0.00399 0.00000 0.00399 -0.91072 D222 1.15300 -0.00016 -0.00111 0.00000 -0.00111 1.15189 D223 -3.09704 -0.00036 -0.00194 0.00000 -0.00194 -3.09898 D224 1.13727 0.00043 0.00509 0.00000 0.00509 1.14236 D225 -3.07820 -0.00002 0.00000 0.00000 0.00000 -3.07820 D226 -1.04506 -0.00023 -0.00083 0.00000 -0.00084 -1.04589 D227 -3.08181 0.00040 0.00487 0.00000 0.00487 -3.07694 D228 -1.01410 -0.00006 -0.00023 0.00000 -0.00023 -1.01433 D229 1.01904 -0.00026 -0.00106 0.00000 -0.00106 1.01798 D230 -0.85267 -0.00007 0.01220 0.00000 0.01220 -0.84047 D231 1.30079 0.00043 0.01337 0.00000 0.01337 1.31416 D232 -2.89670 0.00018 0.01276 0.00000 0.01276 -2.88394 D233 -1.14314 0.00091 0.00512 0.00000 0.00512 -1.13802 D234 0.92866 -0.00028 0.00213 0.00000 0.00213 0.93079 D235 3.03396 -0.00043 0.00130 0.00000 0.00130 3.03526 D236 3.06581 0.00098 0.00899 0.00000 0.00899 3.07480 D237 -1.14557 -0.00022 0.00599 0.00000 0.00600 -1.13957 D238 0.95973 -0.00037 0.00517 0.00000 0.00517 0.96490 D239 1.05266 0.00015 0.00633 0.00000 0.00633 1.05898 D240 3.12446 -0.00104 0.00334 0.00000 0.00334 3.12780 D241 -1.05342 -0.00119 0.00251 0.00000 0.00251 -1.05091 D242 0.99571 -0.00022 0.00802 0.00000 0.00802 1.00373 D243 -1.17891 -0.00003 0.00644 0.00000 0.00643 -1.17248 D244 3.06263 -0.00039 0.00624 0.00000 0.00625 3.06888 D245 3.08646 0.00050 0.00358 0.00000 0.00358 3.09004 D246 -0.01080 -0.00025 0.00272 0.00000 0.00272 -0.00808 D247 1.07501 0.00008 -0.00665 0.00000 -0.00665 1.06837 D248 -3.12139 -0.00002 -0.00674 0.00000 -0.00674 -3.12812 D249 -1.03184 -0.00006 -0.00706 0.00000 -0.00706 -1.03890 Item Value Threshold Converged? Maximum Force 0.010586 0.000450 NO RMS Force 0.001936 0.000300 NO Maximum Displacement 1.652399 0.001800 NO RMS Displacement 0.195654 0.001200 NO Predicted change in Energy=-2.711965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:37:25 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.197806 -0.627865 2.091248 2 6 0 -4.465837 -0.635376 -0.001217 3 6 0 -5.616774 -0.054017 0.823397 4 6 0 -5.672589 -0.729254 2.195494 5 6 0 -4.305683 -0.741701 2.840563 6 1 0 -6.556331 -0.269023 0.295687 7 1 0 -6.361024 -0.143867 2.819685 8 1 0 -4.246334 -0.774383 3.920591 9 1 0 -4.650004 -1.678449 -0.259675 10 8 0 -3.220493 -0.535864 0.730866 11 8 0 -4.310982 0.182081 -1.123534 12 8 0 -5.435784 1.332099 1.035119 13 1 0 -5.234050 1.716205 0.165905 14 8 0 -6.173754 -2.046761 1.962593 15 1 0 -6.355270 -2.467356 2.816968 16 6 0 -1.777940 -0.396806 2.542047 17 8 0 -1.248344 -1.035352 3.586740 18 8 0 -1.066187 0.384961 1.928925 19 6 0 -1.870253 -2.113474 4.302995 20 1 0 -2.458399 -2.750194 3.637667 21 1 0 -1.043040 -2.677308 4.734263 22 1 0 -2.493638 -1.727297 5.113451 23 6 0 -2.781581 0.745936 -2.918381 24 6 0 -1.318367 -0.701549 -1.633700 25 6 0 -2.083415 -2.002260 -1.979760 26 6 0 -3.411350 -1.647954 -2.687310 27 6 0 -3.899055 -0.215184 -2.448702 28 1 0 -2.856577 0.829468 -4.009488 29 1 0 -2.317660 -2.481309 -1.015737 30 1 0 -3.174086 -1.681636 -3.762729 31 1 0 -4.773103 -0.047214 -3.084985 32 1 0 -1.718063 -0.369910 -0.674303 33 8 0 -1.463977 0.313015 -2.631219 34 8 0 0.055120 -0.847675 -1.404953 35 8 0 -1.416849 -2.910175 -2.824683 36 1 0 -0.633419 -3.256394 -2.344375 37 8 0 -4.467391 -2.550502 -2.402467 38 1 0 -4.214338 -3.416523 -2.761259 39 6 0 -2.976854 2.151008 -2.323509 40 8 0 -4.074875 2.725391 -2.808505 41 8 0 -2.203932 2.682167 -1.545150 42 6 0 1.921775 0.049354 -2.665248 43 6 0 2.661263 -0.556362 -0.409138 44 6 0 2.952578 -1.906139 -1.077289 45 6 0 1.831809 -2.334114 -2.068917 46 6 0 0.955351 -1.137321 -2.490346 47 1 0 2.771388 -0.286923 -3.276332 48 1 0 3.020446 -2.651715 -0.270482 49 1 0 2.348034 -2.705500 -2.963777 50 1 0 0.411690 -1.346219 -3.411203 51 1 0 1.800676 -0.649341 0.260611 52 8 0 2.385149 0.474426 -1.383156 53 8 0 3.790866 -0.167582 0.313073 54 8 0 4.153429 -1.831067 -1.826173 55 1 0 4.811680 -1.388092 -1.262913 56 8 0 0.973545 -3.339731 -1.531982 57 1 0 1.454207 -4.182422 -1.509421 58 6 0 1.317408 1.218432 -3.434854 59 8 0 1.314662 2.370885 -2.730220 60 8 0 0.930900 1.102300 -4.572583 61 6 0 0.869679 3.544908 -3.451013 62 1 0 1.293555 3.554571 -4.455484 63 1 0 -0.221204 3.547323 -3.511845 64 1 0 1.221302 4.394515 -2.866025 65 6 0 4.740746 0.125267 2.496397 66 6 0 6.002716 2.036450 1.861023 67 6 0 4.902707 2.547887 0.909633 68 6 0 3.532721 2.028528 1.380881 69 6 0 3.575674 0.504687 1.571518 70 1 0 4.520896 0.537261 3.494636 71 1 0 5.107014 2.144585 -0.088064 72 1 0 3.299608 2.483402 2.349674 73 1 0 2.637175 0.148169 2.008892 74 1 0 6.993504 2.250086 1.447635 75 8 0 5.974676 0.632737 2.020209 76 8 0 5.801648 2.720881 3.084240 77 1 0 6.593257 2.613830 3.634902 78 8 0 4.955087 3.951708 0.794957 79 1 0 5.012195 4.299330 1.701746 80 8 0 2.473322 2.419077 0.512139 81 1 0 2.693131 2.080751 -0.377615 82 6 0 4.807514 -1.393875 2.661872 83 8 0 6.047696 -1.863147 2.748551 84 8 0 3.797348 -2.066745 2.748385 85 6 0 6.165948 -3.284857 2.972490 86 1 0 5.714511 -3.837173 2.144977 87 1 0 7.236281 -3.478379 3.028501 88 1 0 5.669579 -3.562990 3.904918 89 6 0 -4.379929 4.058832 -2.335876 90 1 0 -3.588239 4.750272 -2.632456 91 1 0 -5.322146 4.323475 -2.812738 92 1 0 -4.479232 4.061628 -1.248127 93 19 0 -0.103379 1.904564 -0.032207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0747171 0.0368251 0.0334623 Leave Link 202 at Thu Oct 23 14:37:25 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9302.6253372331 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= 93 NActive= 93 NUniq= 93 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 Oct 23 14:37:25 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= 883 RedAO= T EigKep= 1.03D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 814 814 814 822 822 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:37:28 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:37:28 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.001695 0.003330 0.000573 Rot= 0.999999 0.001485 0.000501 -0.000510 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.002967 0.000988 -0.003083 Rot= 0.999996 -0.002724 -0.000750 0.000578 Ang= -0.33 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.45D-01 Max alpha theta= 11.465 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 14:37:32 2014, MaxMem= 1048576000 cpu: 34.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.09677856691 DIIS: error= 8.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09677856691 IErMin= 1 ErrMin= 8.37D-04 ErrMax= 8.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-04 BMatP= 8.36D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.863 Goal= None Shift= 0.000 RMSDP=6.25D-05 MaxDP=5.74D-03 OVMax= 5.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.25D-05 CP: 1.00D+00 E= -3496.09726748451 Delta-E= -0.000488917600 Rises=F Damp=F DIIS: error= 5.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09726748451 IErMin= 2 ErrMin= 5.38D-04 ErrMax= 5.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-04 BMatP= 8.36D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.38D-03 Coeff-Com: 0.439D+00 0.561D+00 Coeff-En: 0.112D+00 0.888D+00 Coeff: 0.437D+00 0.563D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=4.99D-03 DE=-4.89D-04 OVMax= 3.96D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 7.27D-01 E= -3496.09756404053 Delta-E= -0.000296556016 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09756404053 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 5.86D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.177D-01 0.355D+00 0.663D+00 Coeff-En: 0.000D+00 0.271D+00 0.729D+00 Coeff: -0.176D-01 0.355D+00 0.663D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.87D-03 DE=-2.97D-04 OVMax= 1.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.86D-06 CP: 1.00D+00 8.43D-01 6.64D-01 E= -3496.09768957799 Delta-E= -0.000125537463 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09768957799 IErMin= 4 ErrMin= 5.69D-05 ErrMax= 5.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 1.80D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.209D+00 0.406D+00 0.403D+00 Coeff: -0.177D-01 0.209D+00 0.406D+00 0.403D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=4.20D-04 DE=-1.26D-04 OVMax= 5.98D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 8.44D-01 6.82D-01 4.74D-01 E= -3496.09769514463 Delta-E= -0.000005566642 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09769514463 IErMin= 5 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-07 BMatP= 7.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-02 0.704D-01 0.140D+00 0.238D+00 0.558D+00 Coeff: -0.764D-02 0.704D-01 0.140D+00 0.238D+00 0.558D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.62D-07 MaxDP=1.07D-04 DE=-5.57D-06 OVMax= 1.45D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.09D-07 CP: 1.00D+00 8.45D-01 6.83D-01 5.16D-01 6.44D-01 E= -3496.09769553588 Delta-E= -0.000000391243 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09769553588 IErMin= 6 ErrMin= 5.07D-06 ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 5.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.179D-01 0.361D-01 0.906D-01 0.308D+00 0.550D+00 Coeff: -0.231D-02 0.179D-01 0.361D-01 0.906D-01 0.308D+00 0.550D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=2.73D-05 DE=-3.91D-07 OVMax= 3.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 8.45D-01 6.82D-01 5.33D-01 7.14D-01 CP: 6.82D-01 E= -3496.09769558068 Delta-E= -0.000000044802 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09769558068 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 5.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-03 0.133D-02 0.271D-02 0.195D-01 0.912D-01 0.266D+00 Coeff-Com: 0.620D+00 Coeff: -0.325D-03 0.133D-02 0.271D-02 0.195D-01 0.912D-01 0.266D+00 Coeff: 0.620D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.42D-08 MaxDP=1.05D-05 DE=-4.48D-08 OVMax= 1.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 8.45D-01 6.82D-01 5.33D-01 7.20D-01 CP: 7.27D-01 7.23D-01 E= -3496.09769558309 Delta-E= -0.000000002412 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09769558309 IErMin= 8 ErrMin= 6.20D-07 ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 3.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-04-0.148D-02-0.295D-02 0.110D-02 0.195D-01 0.101D+00 Coeff-Com: 0.393D+00 0.490D+00 Coeff: 0.778D-04-0.148D-02-0.295D-02 0.110D-02 0.195D-01 0.101D+00 Coeff: 0.393D+00 0.490D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=4.72D-06 DE=-2.41D-09 OVMax= 6.49D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 8.45D-01 6.83D-01 5.33D-01 7.21D-01 CP: 7.39D-01 7.74D-01 6.00D-01 E= -3496.09769558385 Delta-E= -0.000000000755 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09769558385 IErMin= 9 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-11 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-04-0.952D-03-0.190D-02-0.901D-03 0.352D-02 0.358D-01 Coeff-Com: 0.177D+00 0.294D+00 0.494D+00 Coeff: 0.664D-04-0.952D-03-0.190D-02-0.901D-03 0.352D-02 0.358D-01 Coeff: 0.177D+00 0.294D+00 0.494D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.24D-06 DE=-7.55D-10 OVMax= 1.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.11D-09 CP: 1.00D+00 8.45D-01 6.83D-01 5.34D-01 7.22D-01 CP: 7.40D-01 7.82D-01 6.36D-01 6.65D-01 E= -3496.09769558367 Delta-E= 0.000000000173 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.09769558385 IErMin=10 ErrMin= 5.55D-08 ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 9.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-04-0.282D-03-0.560D-03-0.795D-03-0.217D-02-0.429D-03 Coeff-Com: 0.241D-01 0.750D-01 0.294D+00 0.611D+00 Coeff: 0.267D-04-0.282D-03-0.560D-03-0.795D-03-0.217D-02-0.429D-03 Coeff: 0.241D-01 0.750D-01 0.294D+00 0.611D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=4.86D-07 DE= 1.73D-10 OVMax= 5.62D-07 SCF Done: E(RB3LYP) = -3496.09769558 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0075 KE= 3.470043386279D+03 PE=-2.677761449290D+04 EE= 1.050884807380D+04 Leave Link 502 at Thu Oct 23 14:42:31 2014, MaxMem= 1048576000 cpu: 2382.3 (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 Oct 23 14:42:32 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 14:42:32 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 Oct 23 14:44:03 2014, MaxMem= 1048576000 cpu: 724.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-6.88902550D-01-4.13309285D-01 1.42095423D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002189654 0.000700477 -0.003328530 2 6 -0.001207361 0.001681153 0.001006963 3 6 -0.000870187 -0.000073144 0.000451018 4 6 0.000178818 0.000247439 0.000689376 5 6 0.001428889 0.001135060 0.000612742 6 1 0.000391592 -0.000312982 -0.000329116 7 1 -0.000166487 -0.000283948 -0.000090351 8 1 0.001614797 -0.000521315 0.001249329 9 1 0.001423936 -0.001075747 -0.000388255 10 8 0.000707351 -0.002579448 -0.002125626 11 8 0.000634096 0.002412148 -0.000127876 12 8 0.000313286 -0.000052423 0.000307829 13 1 -0.000281281 -0.000559271 0.000157445 14 8 -0.000321683 -0.000144212 -0.000714059 15 1 0.000151778 -0.000084310 0.000329303 16 6 0.002260150 -0.001126379 0.000219120 17 8 -0.001106379 0.003727435 0.000734125 18 8 -0.001327136 -0.000192799 0.000375844 19 6 -0.000911247 -0.002326213 0.000150004 20 1 -0.000211727 0.000416482 0.000414505 21 1 0.000010943 -0.000789246 -0.000418246 22 1 -0.000583698 0.000843480 -0.000475339 23 6 0.000455805 0.003188818 0.001735773 24 6 0.000707902 -0.002958001 -0.002205848 25 6 -0.003515578 0.000528737 0.003559381 26 6 0.000271603 -0.000766413 -0.000817372 27 6 -0.002048703 -0.002935259 0.000478185 28 1 0.000356561 0.000678561 0.000489342 29 1 0.000198315 0.000968595 -0.000486951 30 1 0.000551545 0.001162183 0.000389302 31 1 0.000048909 -0.000764567 0.000202852 32 1 0.001564773 0.002981477 -0.001625320 33 8 0.000058645 -0.002908713 -0.000907975 34 8 -0.000358776 0.001827322 0.000294762 35 8 0.001149627 0.000119610 -0.002919446 36 1 -0.001053196 -0.000101142 -0.000036794 37 8 0.000622983 0.001060982 0.001124240 38 1 0.000535923 -0.000368302 0.000480516 39 6 0.001768978 0.000858400 -0.001459342 40 8 -0.000230237 -0.000607242 0.001007863 41 8 -0.002387328 -0.000428406 -0.000493352 42 6 -0.000338994 0.001437968 0.000809593 43 6 -0.000542911 -0.000842488 -0.000176853 44 6 -0.001551592 -0.000576355 0.000062075 45 6 0.000946311 0.000771979 -0.000866683 46 6 0.001603689 -0.002209540 0.000401830 47 1 -0.000461326 -0.000657214 0.000599381 48 1 0.000532680 0.000080417 0.000007140 49 1 -0.000320178 0.000225619 -0.000057086 50 1 -0.000067627 0.000403798 -0.000075411 51 1 -0.000683172 -0.000125127 -0.000330858 52 8 0.001014297 -0.001330658 0.001994900 53 8 0.000576238 0.000313472 -0.000874464 54 8 0.000050805 -0.000423165 -0.000073821 55 1 0.000379339 -0.000035508 0.000135402 56 8 0.000493786 -0.000667919 0.001525930 57 1 0.000670106 0.000137717 -0.000034997 58 6 -0.001673654 0.001081164 0.001046829 59 8 -0.000596132 -0.000056925 -0.000319441 60 8 0.000530820 0.000122314 0.000483157 61 6 -0.000759561 -0.000242470 0.000062540 62 1 0.000440881 0.000141168 -0.000065548 63 1 -0.000006650 -0.000241389 0.000003191 64 1 0.000234605 0.000175435 -0.000171518 65 6 -0.002617770 -0.000354516 0.000698693 66 6 -0.000055324 0.000984565 0.000402616 67 6 0.000800285 -0.000233351 0.000263599 68 6 -0.000634843 0.001749688 0.001999114 69 6 0.001377430 -0.000668689 -0.000216915 70 1 0.000315846 0.000188684 -0.000519849 71 1 -0.000062322 -0.000054839 0.000139406 72 1 0.000028886 -0.000108566 0.000126662 73 1 -0.000055703 -0.000355412 0.000383926 74 1 -0.000175829 0.000035218 -0.000037764 75 8 0.002041563 -0.000688249 -0.001515783 76 8 -0.000345880 0.000293649 -0.000659594 77 1 0.000246505 -0.000231003 0.000147404 78 8 -0.000183315 -0.000029382 -0.000140809 79 1 0.000194769 0.000116028 0.000198365 80 8 0.001735870 -0.000464781 0.000219889 81 1 -0.000274225 0.000449842 -0.001810945 82 6 -0.004906388 -0.000383245 0.000110495 83 8 0.002266618 -0.000511881 0.000279733 84 8 0.002078773 0.000358395 -0.000445585 85 6 -0.000228601 0.000569274 -0.000109905 86 1 0.000030970 0.000002191 -0.000071918 87 1 0.000003849 -0.000015372 0.000003105 88 1 0.000035113 -0.000064450 0.000068609 89 6 0.000299322 -0.000039923 -0.000393064 90 1 -0.000032067 0.000055319 0.000030421 91 1 0.000004572 0.000074106 -0.000013070 92 1 -0.000071926 0.000003305 0.000119525 93 19 -0.000924485 -0.000737775 -0.000851668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004906388 RMS 0.001076125 Leave Link 716 at Thu Oct 23 14:44:03 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 0.007082556 RMS 0.001144739 Search for a local minimum. Step number 30 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11447D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 30 ITU= 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 ITU= 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00272 0.00310 0.00351 0.00405 Eigenvalues --- 0.00417 0.00508 0.00526 0.00584 0.00685 Eigenvalues --- 0.00731 0.00838 0.00939 0.00951 0.01107 Eigenvalues --- 0.01162 0.01230 0.01249 0.01331 0.01412 Eigenvalues --- 0.01483 0.01495 0.01499 0.01510 0.01522 Eigenvalues --- 0.01530 0.01552 0.01592 0.01599 0.01628 Eigenvalues --- 0.01653 0.01702 0.01712 0.01843 0.01890 Eigenvalues --- 0.02002 0.02153 0.02167 0.02223 0.02250 Eigenvalues --- 0.02310 0.02584 0.02730 0.02778 0.03083 Eigenvalues --- 0.03180 0.03347 0.03443 0.03553 0.03706 Eigenvalues --- 0.03790 0.04290 0.04357 0.04414 0.04438 Eigenvalues --- 0.04548 0.04591 0.04637 0.04813 0.04845 Eigenvalues --- 0.04918 0.04932 0.05081 0.05130 0.05244 Eigenvalues --- 0.05317 0.05368 0.05433 0.05521 0.05640 Eigenvalues --- 0.05686 0.05811 0.05889 0.06115 0.06154 Eigenvalues --- 0.06200 0.06318 0.06520 0.06623 0.06723 Eigenvalues --- 0.06803 0.06896 0.07011 0.07048 0.07149 Eigenvalues --- 0.07182 0.07200 0.07268 0.07416 0.07630 Eigenvalues --- 0.07754 0.07808 0.07943 0.08234 0.08792 Eigenvalues --- 0.08996 0.09209 0.09599 0.09750 0.10188 Eigenvalues --- 0.10336 0.10343 0.10353 0.10439 0.10659 Eigenvalues --- 0.10784 0.10788 0.10797 0.10858 0.11336 Eigenvalues --- 0.11846 0.12103 0.12250 0.13509 0.13834 Eigenvalues --- 0.14850 0.14940 0.15496 0.15646 0.15729 Eigenvalues --- 0.15802 0.15971 0.15985 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16009 0.16013 Eigenvalues --- 0.16037 0.16086 0.16096 0.16160 0.16316 Eigenvalues --- 0.16720 0.17204 0.17283 0.17404 0.17686 Eigenvalues --- 0.18436 0.18594 0.19218 0.19374 0.19574 Eigenvalues --- 0.19689 0.19744 0.19876 0.20233 0.20503 Eigenvalues --- 0.21159 0.23068 0.23295 0.23585 0.23829 Eigenvalues --- 0.24024 0.24251 0.24853 0.24904 0.24933 Eigenvalues --- 0.24966 0.24994 0.25000 0.25039 0.25071 Eigenvalues --- 0.25157 0.25392 0.25525 0.25705 0.25890 Eigenvalues --- 0.26114 0.26165 0.26306 0.26553 0.26589 Eigenvalues --- 0.26698 0.27039 0.27137 0.27320 0.27995 Eigenvalues --- 0.29084 0.29249 0.29469 0.30302 0.30949 Eigenvalues --- 0.31120 0.31159 0.31319 0.31466 0.31506 Eigenvalues --- 0.31562 0.31592 0.31632 0.31694 0.31733 Eigenvalues --- 0.31856 0.31911 0.31922 0.31944 0.32030 Eigenvalues --- 0.32095 0.32222 0.32612 0.33396 0.33504 Eigenvalues --- 0.33700 0.33983 0.34221 0.34226 0.34238 Eigenvalues --- 0.34241 0.34245 0.34341 0.34418 0.34449 Eigenvalues --- 0.34452 0.34464 0.38388 0.38727 0.39432 Eigenvalues --- 0.39818 0.40571 0.40763 0.40973 0.41270 Eigenvalues --- 0.41860 0.42347 0.42652 0.42899 0.42960 Eigenvalues --- 0.43230 0.43354 0.43521 0.43633 0.43828 Eigenvalues --- 0.44156 0.44169 0.44376 0.45011 0.45152 Eigenvalues --- 0.45293 0.45672 0.45793 0.46936 0.48494 Eigenvalues --- 0.50965 0.52450 0.53072 0.54268 0.55316 Eigenvalues --- 0.56519 0.56654 0.57721 0.57934 0.58005 Eigenvalues --- 0.58073 0.58122 0.58173 0.58401 0.64693 Eigenvalues --- 0.71668 0.79955 0.95954 0.97521 0.98741 Eigenvalues --- 0.99059 2.52217 4.72271 RFO step: Lambda=-2.71179585D-03 EMin= 1.39754788D-03 Quartic linear search produced a step of 0.00316. Iteration 1 RMS(Cart)= 0.07438594 RMS(Int)= 0.00087303 Iteration 2 RMS(Cart)= 0.00327244 RMS(Int)= 0.00008769 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00008769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008769 ITry= 1 IFail=0 DXMaxC= 5.45D-01 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 2.53662 -0.00171 -0.00001 -0.00297 -0.00289 2.53373 R2 2.57698 -0.00033 -0.00001 -0.00242 -0.00240 2.57457 R3 2.84881 -0.00138 -0.00001 -0.00478 -0.00479 2.84401 R4 2.89234 0.00083 0.00001 0.00396 0.00394 2.89629 R5 2.06034 0.00088 0.00000 0.00061 0.00061 2.06094 R6 2.73634 -0.00116 0.00002 0.00177 0.00173 2.73807 R7 2.64008 -0.00004 -0.00002 0.00011 0.00009 2.64017 R8 2.89178 -0.00012 0.00000 -0.00071 -0.00078 2.89100 R9 2.07653 -0.00012 0.00000 -0.00101 -0.00102 2.07551 R10 2.67174 -0.00053 0.00000 -0.00046 -0.00046 2.67128 R11 2.85636 -0.00051 0.00000 -0.00167 -0.00161 2.85476 R12 2.07546 -0.00010 0.00000 -0.00050 -0.00050 2.07496 R13 2.69989 0.00034 0.00000 0.00077 0.00077 2.70066 R14 2.04497 0.00135 0.00001 0.00278 0.00279 2.04776 R15 2.72774 -0.00089 0.00002 0.00089 0.00090 2.72864 R16 1.83582 -0.00042 0.00000 -0.00052 -0.00052 1.83530 R17 1.83197 0.00030 0.00000 0.00050 0.00050 1.83247 R18 2.52092 -0.00169 -0.00001 -0.00189 -0.00190 2.51903 R19 2.30954 -0.00109 0.00000 -0.00143 -0.00143 2.30812 R20 2.71367 0.00197 0.00001 0.00471 0.00472 2.71839 R21 2.06490 -0.00038 0.00000 -0.00161 -0.00162 2.06329 R22 2.05987 0.00025 0.00000 0.00055 0.00055 2.06042 R23 2.06541 0.00028 0.00000 -0.00021 -0.00021 2.06520 R24 2.92334 0.00219 0.00001 0.00752 0.00748 2.93082 R25 2.07278 -0.00046 0.00000 -0.00188 -0.00188 2.07090 R26 2.67646 0.00261 0.00000 0.00396 0.00387 2.68033 R27 2.90688 -0.00044 0.00001 -0.00297 -0.00296 2.90392 R28 2.92566 -0.00066 0.00001 -0.00474 -0.00469 2.92097 R29 2.06161 -0.00173 -0.00001 -0.00019 -0.00019 2.06141 R30 2.70276 0.00024 0.00000 -0.00115 -0.00118 2.70158 R31 2.64571 0.00234 0.00001 0.00463 0.00464 2.65035 R32 2.92118 -0.00242 -0.00001 -0.00518 -0.00510 2.91608 R33 2.08187 -0.00089 0.00000 -0.00245 -0.00245 2.07943 R34 2.66077 0.00181 0.00000 0.00620 0.00620 2.66697 R35 2.89543 -0.00149 0.00000 -0.00232 -0.00229 2.89314 R36 2.08209 -0.00030 0.00000 -0.00125 -0.00125 2.08084 R37 2.67978 -0.00098 0.00000 0.00063 0.00063 2.68041 R38 2.06753 -0.00027 0.00000 -0.00101 -0.00101 2.06652 R39 5.40895 -0.00130 0.00009 -0.02104 -0.02095 5.38800 R40 2.72041 -0.00099 0.00000 0.00098 0.00098 2.72139 R41 1.85571 -0.00082 0.00000 -0.00072 -0.00072 1.85499 R42 1.83485 0.00029 0.00000 0.00093 0.00094 1.83578 R43 2.51468 -0.00047 -0.00001 -0.00132 -0.00133 2.51335 R44 2.30313 -0.00201 0.00000 -0.00211 -0.00211 2.30102 R45 2.73488 -0.00003 0.00000 -0.00140 -0.00140 2.73348 R46 2.91089 0.00005 0.00000 -0.00148 -0.00149 2.90940 R47 2.07728 -0.00049 0.00000 -0.00134 -0.00135 2.07593 R48 2.69851 0.00150 0.00001 0.00003 0.00006 2.69857 R49 2.88101 0.00096 0.00000 0.00099 0.00099 2.88199 R50 2.89886 -0.00072 -0.00001 -0.00545 -0.00545 2.89341 R51 2.06821 0.00034 0.00000 0.00163 0.00163 2.06984 R52 2.73029 -0.00052 0.00000 -0.00160 -0.00156 2.72873 R53 2.63801 0.00131 0.00000 -0.00183 -0.00182 2.63618 R54 2.94131 -0.00170 -0.00001 -0.00720 -0.00722 2.93408 R55 2.07992 -0.00002 0.00000 -0.00033 -0.00033 2.07959 R56 2.67815 0.00031 0.00000 0.00093 0.00093 2.67909 R57 2.91416 0.00102 0.00002 0.00553 0.00552 2.91968 R58 2.07456 -0.00018 0.00000 -0.00106 -0.00106 2.07350 R59 2.69654 0.00023 0.00000 0.00151 0.00151 2.69806 R60 2.05901 0.00002 0.00000 -0.00049 -0.00049 2.05851 R61 2.72667 -0.00043 0.00000 -0.00225 -0.00225 2.72442 R62 1.83876 0.00032 0.00000 0.00060 0.00060 1.83935 R63 1.83379 0.00021 0.00000 0.00050 0.00050 1.83428 R64 2.55264 -0.00043 0.00000 0.00018 0.00019 2.55283 R65 2.28125 -0.00064 0.00000 -0.00077 -0.00077 2.28049 R66 2.73579 -0.00002 -0.00001 -0.00072 -0.00072 2.73506 R67 2.06034 0.00023 0.00000 0.00055 0.00054 2.06089 R68 2.06468 0.00001 0.00000 0.00018 0.00018 2.06486 R69 2.05944 0.00012 0.00000 0.00040 0.00040 2.05984 R70 2.90105 -0.00126 0.00001 -0.00319 -0.00319 2.89787 R71 2.08261 -0.00047 0.00000 -0.00076 -0.00076 2.08185 R72 2.67706 0.00208 -0.00001 0.00386 0.00384 2.68090 R73 2.89050 0.00001 0.00000 -0.00007 -0.00007 2.89043 R74 2.91332 -0.00081 0.00000 -0.00023 -0.00022 2.91310 R75 2.06853 -0.00014 0.00000 -0.00060 -0.00060 2.06793 R76 2.67016 0.00060 0.00000 0.00263 0.00263 2.67279 R77 2.67590 -0.00040 0.00000 -0.00092 -0.00092 2.67498 R78 2.90838 0.00053 0.00000 0.00226 0.00227 2.91065 R79 2.06991 -0.00012 0.00000 -0.00056 -0.00056 2.06935 R80 2.66351 0.00008 0.00000 -0.00017 -0.00017 2.66334 R81 2.90322 0.00174 -0.00001 0.00428 0.00427 2.90749 R82 2.06993 0.00006 0.00000 -0.00010 -0.00010 2.06983 R83 2.69216 -0.00012 0.00000 -0.00067 -0.00068 2.69148 R84 2.06939 0.00032 0.00000 0.00145 0.00145 2.07083 R85 1.83346 0.00031 0.00000 0.00072 0.00072 1.83417 R86 1.83835 0.00024 0.00000 0.00042 0.00042 1.83878 R87 1.84618 0.00143 0.00000 0.00020 0.00020 1.84638 R88 2.51112 0.00199 -0.00001 0.00364 0.00364 2.51476 R89 2.29947 -0.00195 0.00000 -0.00163 -0.00163 2.29785 R90 2.72893 -0.00051 0.00000 -0.00101 -0.00101 2.72792 R91 2.06459 0.00004 0.00000 0.00014 0.00014 2.06473 R92 2.05815 0.00001 0.00000 0.00005 0.00005 2.05820 R93 2.06418 0.00006 0.00000 0.00020 0.00020 2.06438 R94 2.06389 0.00000 0.00000 0.00023 0.00023 2.06412 R95 2.05729 0.00002 0.00000 0.00014 0.00014 2.05743 R96 2.06410 0.00013 0.00000 0.00059 0.00059 2.06469 A1 2.15180 0.00284 0.00002 0.01219 0.01199 2.16379 A2 2.24391 -0.00708 -0.00005 -0.02551 -0.02545 2.21846 A3 1.87931 0.00424 0.00002 0.01237 0.01247 1.89178 A4 1.94345 0.00001 0.00002 0.00557 0.00572 1.94917 A5 1.92648 0.00107 -0.00001 0.01037 0.01004 1.93652 A6 1.86911 0.00101 -0.00008 -0.00209 -0.00216 1.86695 A7 1.90802 -0.00062 -0.00001 -0.01832 -0.01831 1.88971 A8 1.96933 -0.00009 0.00001 0.00161 0.00157 1.97091 A9 1.84482 -0.00137 0.00007 0.00348 0.00372 1.84854 A10 1.92080 0.00039 0.00003 0.00742 0.00720 1.92800 A11 1.88589 -0.00026 -0.00001 -0.00533 -0.00530 1.88059 A12 1.93564 -0.00012 -0.00001 -0.00168 -0.00160 1.93405 A13 1.88923 0.00008 -0.00001 0.00188 0.00203 1.89125 A14 1.87864 -0.00032 0.00000 -0.00323 -0.00323 1.87541 A15 1.95326 0.00025 -0.00001 0.00132 0.00126 1.95451 A16 1.93190 -0.00100 0.00000 -0.00642 -0.00667 1.92523 A17 1.87262 0.00025 -0.00001 0.00179 0.00187 1.87449 A18 1.84786 0.00024 0.00000 -0.00019 -0.00013 1.84773 A19 1.90572 0.00051 0.00000 0.00058 0.00063 1.90635 A20 1.95972 0.00019 0.00001 0.00460 0.00469 1.96441 A21 1.94366 -0.00022 0.00000 -0.00064 -0.00068 1.94297 A22 2.10302 -0.00036 -0.00002 -0.00424 -0.00449 2.09852 A23 2.11113 -0.00135 -0.00001 -0.00526 -0.00527 2.10586 A24 2.06664 0.00175 0.00003 0.01096 0.01100 2.07764 A25 2.11067 -0.00259 0.00003 -0.00278 -0.00330 2.10737 A26 2.22446 -0.00470 0.00001 -0.01018 -0.01018 2.21428 A27 1.85483 -0.00084 0.00000 0.00023 0.00023 1.85506 A28 1.89874 -0.00024 0.00000 -0.00204 -0.00204 1.89670 A29 2.13498 -0.00550 -0.00004 -0.01170 -0.01186 2.12311 A30 2.09040 0.00191 0.00002 0.00326 0.00316 2.09356 A31 2.05766 0.00361 0.00002 0.00797 0.00787 2.06553 A32 2.18712 -0.00529 -0.00007 -0.01638 -0.01644 2.17068 A33 1.94645 0.00001 0.00001 0.00125 0.00124 1.94770 A34 1.83074 0.00101 0.00000 0.00487 0.00487 1.83561 A35 1.93007 -0.00134 -0.00001 -0.00803 -0.00805 1.92203 A36 1.92619 -0.00024 0.00002 0.00188 0.00189 1.92808 A37 1.92878 -0.00030 -0.00001 -0.00474 -0.00477 1.92401 A38 1.89887 0.00096 -0.00001 0.00542 0.00542 1.90429 A39 1.87543 0.00063 -0.00003 -0.00171 -0.00164 1.87379 A40 2.00485 -0.00122 0.00003 -0.00343 -0.00391 2.00094 A41 1.93734 -0.00058 0.00001 0.00107 0.00116 1.93850 A42 1.86353 -0.00065 -0.00005 -0.00764 -0.00761 1.85592 A43 1.88225 -0.00081 -0.00001 -0.00613 -0.00619 1.87607 A44 1.89535 0.00258 0.00005 0.01674 0.01701 1.91236 A45 1.84515 0.00163 -0.00005 -0.00586 -0.00589 1.83926 A46 1.97117 -0.00129 -0.00004 -0.01039 -0.01076 1.96042 A47 2.01929 -0.00006 0.00001 0.00738 0.00754 2.02683 A48 1.93950 -0.00137 0.00004 0.00236 0.00240 1.94189 A49 1.82086 -0.00090 0.00002 -0.00701 -0.00703 1.81383 A50 1.86279 0.00186 0.00003 0.01342 0.01359 1.87638 A51 1.91161 0.00118 -0.00003 -0.00533 -0.00567 1.90594 A52 1.84918 -0.00016 0.00001 0.00678 0.00687 1.85605 A53 2.02855 -0.00039 0.00003 -0.00551 -0.00550 2.02306 A54 1.89392 -0.00030 0.00000 0.00204 0.00216 1.89608 A55 1.85439 -0.00127 -0.00002 -0.00785 -0.00786 1.84653 A56 1.92343 0.00097 0.00001 0.01031 0.01029 1.93371 A57 2.00038 0.00148 0.00001 0.00029 0.00009 2.00046 A58 1.82840 -0.00041 -0.00001 -0.00100 -0.00102 1.82738 A59 1.98440 -0.00132 0.00000 -0.00319 -0.00307 1.98133 A60 1.82258 -0.00042 0.00000 -0.00068 -0.00063 1.82195 A61 1.90375 -0.00041 0.00001 -0.00165 -0.00158 1.90217 A62 1.91449 0.00121 -0.00001 0.00706 0.00702 1.92150 A63 1.89008 0.00044 0.00008 0.00605 0.00619 1.89627 A64 2.08422 -0.00017 0.00002 0.00627 0.00634 2.09056 A65 1.83762 -0.00023 -0.00005 -0.00308 -0.00318 1.83444 A66 1.87944 -0.00048 -0.00002 -0.00691 -0.00717 1.87226 A67 1.88087 0.00079 -0.00003 0.00153 0.00159 1.88246 A68 1.88313 -0.00022 0.00000 -0.00400 -0.00392 1.87921 A69 1.80509 -0.00185 0.00000 0.01119 0.01119 1.81629 A70 2.04087 0.00128 -0.00006 -0.01179 -0.01261 2.02826 A71 2.10748 -0.00425 0.00001 0.00697 0.00699 2.11447 A72 1.88758 -0.00030 0.00002 0.00037 0.00039 1.88797 A73 1.87482 -0.00030 -0.00001 -0.00065 -0.00067 1.87415 A74 1.93699 -0.00072 0.00001 -0.00107 -0.00162 1.93538 A75 2.17069 0.00156 -0.00001 0.00239 0.00182 2.17251 A76 2.17480 -0.00081 0.00000 0.00085 0.00029 2.17509 A77 2.04047 -0.00008 0.00000 -0.00112 -0.00112 2.03935 A78 1.88848 -0.00031 0.00001 -0.00123 -0.00122 1.88726 A79 1.90812 0.00175 -0.00002 -0.00164 -0.00173 1.90638 A80 1.98161 -0.00259 -0.00001 -0.00461 -0.00456 1.97704 A81 1.91705 -0.00213 0.00001 0.00094 0.00096 1.91800 A82 1.83418 0.00166 0.00002 0.00652 0.00653 1.84071 A83 1.93221 0.00148 -0.00001 0.00039 0.00040 1.93261 A84 1.91890 0.00051 -0.00001 -0.00494 -0.00496 1.91394 A85 1.95026 0.00059 0.00000 0.00448 0.00448 1.95473 A86 1.89307 -0.00407 -0.00002 -0.00474 -0.00475 1.88832 A87 1.89957 -0.00068 0.00000 0.00260 0.00260 1.90217 A88 1.92127 0.00212 -0.00001 0.00267 0.00264 1.92391 A89 1.88044 0.00160 0.00003 0.00007 0.00013 1.88057 A90 1.96350 0.00083 -0.00001 -0.00295 -0.00304 1.96046 A91 1.86343 -0.00001 0.00000 -0.00325 -0.00324 1.86019 A92 1.92246 -0.00021 0.00001 0.00573 0.00577 1.92823 A93 1.90197 0.00014 -0.00001 0.00225 0.00228 1.90425 A94 1.86298 -0.00055 0.00000 -0.00036 -0.00034 1.86264 A95 1.95086 -0.00018 0.00001 -0.00147 -0.00147 1.94939 A96 1.94977 0.00091 0.00000 0.00445 0.00432 1.95409 A97 1.84808 -0.00028 -0.00001 -0.00316 -0.00315 1.84492 A98 1.96833 -0.00165 -0.00002 -0.00983 -0.00984 1.95849 A99 1.88288 -0.00061 0.00000 -0.00388 -0.00384 1.87903 A100 1.88379 0.00132 0.00002 0.01221 0.01231 1.89611 A101 1.92958 0.00029 0.00000 -0.00006 -0.00012 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-0.63653 D202 -1.73833 0.00017 -0.00021 0.02590 0.02569 -1.71264 D203 1.36160 0.00036 -0.00021 0.04131 0.04113 1.40273 D204 0.35035 0.00001 -0.00020 0.02116 0.02095 0.37130 D205 -2.83290 0.00020 -0.00020 0.03657 0.03639 -2.79651 D206 2.97197 0.00000 0.00001 -0.00320 -0.00319 2.96878 D207 0.90980 0.00002 0.00001 0.00030 0.00031 0.91011 D208 -1.11998 0.00004 0.00001 0.00183 0.00184 -1.11814 D209 0.93570 0.00002 0.00001 -0.00235 -0.00234 0.93335 D210 -1.12647 0.00005 0.00001 0.00115 0.00116 -1.12531 D211 3.12693 0.00007 0.00001 0.00268 0.00269 3.12962 D212 -1.21202 -0.00008 0.00001 -0.00050 -0.00049 -1.21251 D213 3.00900 -0.00006 0.00001 0.00300 0.00301 3.01201 D214 0.97921 -0.00004 0.00001 0.00452 0.00454 0.98375 D215 -1.00164 0.00018 0.00001 -0.00289 -0.00288 -1.00452 D216 -3.09561 0.00015 0.00001 -0.00238 -0.00237 -3.09798 D217 1.08044 -0.00005 0.00000 -0.00301 -0.00300 1.07744 D218 -2.88593 -0.00011 0.00004 -0.00083 -0.00079 -2.88672 D219 -0.79542 -0.00018 0.00004 0.00099 0.00103 -0.79439 D220 1.24618 0.00001 0.00004 0.00040 0.00044 1.24663 D221 -0.91072 0.00012 -0.00001 0.00581 0.00580 -0.90492 D222 1.15189 -0.00008 0.00000 0.00881 0.00882 1.16071 D223 -3.09898 -0.00014 0.00000 0.01094 0.01094 -3.08804 D224 1.14236 0.00017 -0.00001 0.00371 0.00370 1.14606 D225 -3.07820 -0.00002 0.00000 0.00672 0.00672 -3.07149 D226 -1.04589 -0.00008 0.00000 0.00884 0.00884 -1.03705 D227 -3.07694 0.00015 -0.00001 0.00089 0.00088 -3.07607 D228 -1.01433 -0.00005 0.00000 0.00390 0.00390 -1.01043 D229 1.01798 -0.00011 0.00000 0.00602 0.00602 1.02401 D230 -0.84047 -0.00005 -0.00003 -0.00643 -0.00646 -0.84693 D231 1.31416 0.00029 -0.00003 0.00018 0.00014 1.31430 D232 -2.88394 0.00008 -0.00003 -0.00439 -0.00442 -2.88836 D233 -1.13802 0.00054 -0.00001 -0.00132 -0.00134 -1.13936 D234 0.93079 -0.00018 -0.00001 -0.00084 -0.00085 0.92994 D235 3.03526 -0.00035 0.00000 -0.00228 -0.00229 3.03297 D236 3.07480 0.00041 -0.00002 -0.00615 -0.00617 3.06863 D237 -1.13957 -0.00031 -0.00002 -0.00567 -0.00568 -1.14526 D238 0.96490 -0.00048 -0.00001 -0.00711 -0.00712 0.95778 D239 1.05898 -0.00036 -0.00002 -0.00583 -0.00585 1.05314 D240 3.12780 -0.00108 -0.00001 -0.00535 -0.00536 3.12243 D241 -1.05091 -0.00124 -0.00001 -0.00680 -0.00680 -1.05772 D242 1.00373 -0.00038 -0.00002 -0.01736 -0.01738 0.98635 D243 -1.17248 -0.00021 -0.00002 -0.01184 -0.01186 -1.18434 D244 3.06888 -0.00050 -0.00002 -0.01256 -0.01257 3.05631 D245 3.09004 0.00026 -0.00001 0.01646 0.01639 3.10643 D246 -0.00808 0.00001 -0.00001 -0.00001 0.00003 -0.00805 D247 1.06837 0.00006 0.00002 0.00167 0.00168 1.07005 D248 -3.12812 -0.00002 0.00002 0.00076 0.00078 -3.12734 D249 -1.03890 -0.00003 0.00002 0.00068 0.00070 -1.03820 Item Value Threshold Converged? Maximum Force 0.007083 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.545129 0.001800 NO RMS Displacement 0.074210 0.001200 NO Predicted change in Energy=-1.568811D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:44:03 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144428 -0.578197 2.026486 2 6 0 -4.457509 -0.664688 -0.033150 3 6 0 -5.607447 -0.112830 0.816620 4 6 0 -5.605316 -0.758436 2.203571 5 6 0 -4.224852 -0.687106 2.812963 6 1 0 -6.549265 -0.373316 0.315202 7 1 0 -6.306940 -0.192309 2.830370 8 1 0 -4.126107 -0.676643 3.892031 9 1 0 -4.611093 -1.714427 -0.285896 10 8 0 -3.193652 -0.545799 0.665355 11 8 0 -4.351840 0.156241 -1.158695 12 8 0 -5.472969 1.282563 0.998296 13 1 0 -5.331108 1.659857 0.114692 14 8 0 -6.050011 -2.102680 2.009522 15 1 0 -6.195819 -2.509800 2.877457 16 6 0 -1.733648 -0.280481 2.457823 17 8 0 -1.204740 -0.833054 3.549537 18 8 0 -1.027135 0.444483 1.774381 19 6 0 -1.832930 -1.873733 4.318744 20 1 0 -2.470588 -2.504489 3.696120 21 1 0 -1.010924 -2.456216 4.735673 22 1 0 -2.413768 -1.438828 5.135949 23 6 0 -2.829234 0.740079 -2.965145 24 6 0 -1.336485 -0.678176 -1.697473 25 6 0 -2.088714 -1.991866 -2.009873 26 6 0 -3.415454 -1.659437 -2.724357 27 6 0 -3.931440 -0.238465 -2.482486 28 1 0 -2.931147 0.837065 -4.051948 29 1 0 -2.318808 -2.455380 -1.038760 30 1 0 -3.168371 -1.681951 -3.797176 31 1 0 -4.810615 -0.092205 -3.116142 32 1 0 -1.746796 -0.328276 -0.749225 33 8 0 -1.502050 0.300274 -2.726559 34 8 0 0.038172 -0.798232 -1.446616 35 8 0 -1.416034 -2.902274 -2.852736 36 1 0 -0.631980 -3.243717 -2.370809 37 8 0 -4.455796 -2.582054 -2.444422 38 1 0 -4.174522 -3.448080 -2.782959 39 6 0 -3.025777 2.137262 -2.356323 40 8 0 -4.156286 2.688333 -2.788971 41 8 0 -2.260193 2.658622 -1.565927 42 6 0 1.930177 0.064813 -2.653301 43 6 0 2.650216 -0.558985 -0.397135 44 6 0 2.947655 -1.900912 -1.071749 45 6 0 1.829124 -2.323989 -2.062011 46 6 0 0.962451 -1.123036 -2.502122 47 1 0 2.789235 -0.268094 -3.251611 48 1 0 3.017857 -2.648238 -0.267003 49 1 0 2.347734 -2.703857 -2.951225 50 1 0 0.438519 -1.328398 -3.434825 51 1 0 1.789715 -0.665678 0.272091 52 8 0 2.370558 0.480187 -1.359942 53 8 0 3.779524 -0.175517 0.326511 54 8 0 4.148442 -1.823809 -1.821462 55 1 0 4.811665 -1.391641 -1.255101 56 8 0 0.973946 -3.327256 -1.513745 57 1 0 1.462701 -4.165314 -1.482760 58 6 0 1.329582 1.237465 -3.421455 59 8 0 1.294761 2.381147 -2.703326 60 8 0 0.981187 1.133329 -4.572149 61 6 0 0.851422 3.557955 -3.419807 62 1 0 1.307312 3.590237 -4.409997 63 1 0 -0.236931 3.541459 -3.515523 64 1 0 1.170498 4.405592 -2.813303 65 6 0 4.723574 0.081167 2.513742 66 6 0 6.014600 1.980814 1.901101 67 6 0 4.920900 2.520886 0.958493 68 6 0 3.541101 2.013336 1.417750 69 6 0 3.567568 0.484717 1.590502 70 1 0 4.513429 0.489617 3.515079 71 1 0 5.119443 2.127493 -0.043985 72 1 0 3.303476 2.460223 2.389100 73 1 0 2.623916 0.132145 2.021869 74 1 0 7.007597 2.185894 1.489520 75 8 0 5.966467 0.574046 2.039493 76 8 0 5.824103 2.647215 3.135350 77 1 0 6.614795 2.520384 3.683791 78 8 0 4.993746 3.924967 0.860508 79 1 0 5.051804 4.263083 1.771064 80 8 0 2.492927 2.421990 0.544319 81 1 0 2.724448 2.100371 -0.348771 82 6 0 4.779245 -1.439899 2.664679 83 8 0 6.021785 -1.904681 2.769431 84 8 0 3.773611 -2.121960 2.710220 85 6 0 6.145074 -3.330246 2.960251 86 1 0 5.718869 -3.864139 2.107551 87 1 0 7.215007 -3.518601 3.037849 88 1 0 5.628423 -3.636384 3.872798 89 6 0 -4.481619 4.000816 -2.275262 90 1 0 -3.720713 4.722068 -2.581700 91 1 0 -5.446687 4.249433 -2.713667 92 1 0 -4.543969 3.976688 -1.184723 93 19 0 -0.094716 1.889586 -0.055604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754411 0.0367766 0.0335543 Leave Link 202 at Thu Oct 23 14:44:03 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9316.5661846414 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= 93 NActive= 93 NUniq= 93 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 Oct 23 14:44:04 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 824 824 825 832 833 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:44:06 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:44:07 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000117 -0.003192 -0.013754 Rot= 1.000000 -0.000322 0.000651 0.000214 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87181939908 Leave Link 401 at Thu Oct 23 14:44:26 2014, MaxMem= 1048576000 cpu: 157.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 760000000 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= -3496.07405029883 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07405029883 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-02 BMatP= 1.28D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 GapD= 0.905 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.24D-04 MaxDP=2.10D-02 OVMax= 2.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.24D-04 CP: 1.00D+00 E= -3496.09768903579 Delta-E= -0.023638736962 Rises=F Damp=F DIIS: error= 3.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09768903579 IErMin= 2 ErrMin= 3.68D-04 ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-04 BMatP= 1.28D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 Coeff-Com: -0.414D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.412D-01 0.104D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=8.63D-03 DE=-2.36D-02 OVMax= 1.34D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.12D-05 CP: 1.00D+00 1.06D+00 E= -3496.09719582456 Delta-E= 0.000493211228 Rises=F Damp=F DIIS: error= 8.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09768903579 IErMin= 2 ErrMin= 3.68D-04 ErrMax= 8.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 3.94D-04 IDIUse=3 WtCom= 2.58D-01 WtEn= 7.42D-01 Coeff-Com: -0.510D-01 0.701D+00 0.350D+00 Coeff-En: 0.000D+00 0.687D+00 0.313D+00 Coeff: -0.132D-01 0.691D+00 0.322D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=6.00D-03 DE= 4.93D-04 OVMax= 1.01D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 1.08D+00 3.97D-01 E= -3496.09813663923 Delta-E= -0.000940814667 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09813663923 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 3.94D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.187D-01 0.202D+00 0.141D+00 0.676D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.187D-01 0.202D+00 0.141D+00 0.676D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.85D-06 MaxDP=6.92D-04 DE=-9.41D-04 OVMax= 1.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.66D-06 CP: 1.00D+00 1.08D+00 4.27D-01 7.74D-01 E= -3496.09814778720 Delta-E= -0.000011147971 Rises=F Damp=F DIIS: error= 4.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09814778720 IErMin= 5 ErrMin= 4.62D-05 ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-02 0.532D-01 0.502D-01 0.410D+00 0.493D+00 Coeff: -0.614D-02 0.532D-01 0.502D-01 0.410D+00 0.493D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=2.38D-04 DE=-1.11D-05 OVMax= 5.11D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.08D+00 4.32D-01 8.70D-01 6.22D-01 E= -3496.09815221540 Delta-E= -0.000004428201 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09815221540 IErMin= 6 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 5.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-03 0.131D-02 0.765D-02 0.125D+00 0.241D+00 0.626D+00 Coeff: -0.856D-03 0.131D-02 0.765D-02 0.125D+00 0.241D+00 0.626D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.95D-07 MaxDP=9.57D-05 DE=-4.43D-06 OVMax= 2.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.32D-07 CP: 1.00D+00 1.09D+00 4.35D-01 8.82D-01 6.70D-01 CP: 6.81D-01 E= -3496.09815240025 Delta-E= -0.000000184848 Rises=F Damp=F DIIS: error= 9.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09815240025 IErMin= 7 ErrMin= 9.02D-06 ErrMax= 9.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-03-0.796D-02-0.276D-02 0.223D-01 0.884D-01 0.427D+00 Coeff-Com: 0.472D+00 Coeff: 0.380D-03-0.796D-02-0.276D-02 0.223D-01 0.884D-01 0.427D+00 Coeff: 0.472D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=5.10D-05 DE=-1.85D-07 OVMax= 8.99D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 1.09D+00 4.34D-01 8.86D-01 6.80D-01 CP: 7.72D-01 5.32D-01 E= -3496.09815250181 Delta-E= -0.000000101556 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09815250181 IErMin= 8 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-09 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.476D-02-0.232D-02 0.342D-03 0.271D-01 0.185D+00 Coeff-Com: 0.273D+00 0.521D+00 Coeff: 0.303D-03-0.476D-02-0.232D-02 0.342D-03 0.271D-01 0.185D+00 Coeff: 0.273D+00 0.521D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.13D-05 DE=-1.02D-07 OVMax= 2.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.89D-08 CP: 1.00D+00 1.09D+00 4.35D-01 8.86D-01 6.83D-01 CP: 7.83D-01 5.81D-01 7.38D-01 E= -3496.09815250834 Delta-E= -0.000000006536 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09815250834 IErMin= 9 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-10 BMatP= 8.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-04-0.896D-03-0.594D-03-0.321D-02-0.117D-02 0.203D-01 Coeff-Com: 0.542D-01 0.240D+00 0.691D+00 Coeff: 0.757D-04-0.896D-03-0.594D-03-0.321D-02-0.117D-02 0.203D-01 Coeff: 0.542D-01 0.240D+00 0.691D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=2.83D-06 DE=-6.54D-09 OVMax= 5.95D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.09D+00 4.35D-01 8.86D-01 6.83D-01 CP: 7.87D-01 5.97D-01 7.93D-01 8.34D-01 E= -3496.09815250853 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09815250853 IErMin=10 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 5.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.369D-04-0.115D-03-0.178D-02-0.313D-02-0.559D-02 Coeff-Com: 0.469D-02 0.841D-01 0.380D+00 0.542D+00 Coeff: 0.135D-04-0.369D-04-0.115D-03-0.178D-02-0.313D-02-0.559D-02 Coeff: 0.469D-02 0.841D-01 0.380D+00 0.542D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.53D-06 DE=-1.87D-10 OVMax= 4.56D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.09D+00 4.35D-01 8.86D-01 6.83D-01 CP: 7.87D-01 5.96D-01 8.13D-01 8.76D-01 6.65D-01 E= -3496.09815250832 Delta-E= 0.000000000211 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09815250853 IErMin=11 ErrMin= 9.85D-08 ErrMax= 9.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-05 0.124D-03 0.178D-04-0.656D-03-0.189D-02-0.694D-02 Coeff-Com: -0.575D-02 0.170D-01 0.140D+00 0.365D+00 0.493D+00 Coeff: -0.338D-05 0.124D-03 0.178D-04-0.656D-03-0.189D-02-0.694D-02 Coeff: -0.575D-02 0.170D-01 0.140D+00 0.365D+00 0.493D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=9.52D-07 DE= 2.11D-10 OVMax= 1.86D-06 SCF Done: E(RB3LYP) = -3496.09815251 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0075 KE= 3.470101313873D+03 PE=-2.680559422464D+04 EE= 1.052282857362D+04 Leave Link 502 at Thu Oct 23 14:50:01 2014, MaxMem= 1048576000 cpu: 2662.0 (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 Oct 23 14:50:01 2014, MaxMem= 1048576000 cpu: 5.3 (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 Oct 23 14:50:01 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 Oct 23 14:51:37 2014, MaxMem= 1048576000 cpu: 763.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-7.15713560D-01-3.89476041D-01 1.59882458D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113892 0.003770415 -0.002474024 2 6 -0.000576633 0.000457742 0.000360405 3 6 -0.000140733 0.000134251 -0.000243775 4 6 -0.000352203 0.000545716 0.000588472 5 6 -0.001366187 -0.000300690 0.000572642 6 1 0.000007781 -0.000225845 -0.000310046 7 1 -0.000301420 -0.000148915 -0.000268110 8 1 0.000166951 0.000430541 -0.000568620 9 1 -0.000027996 -0.000326971 -0.000883368 10 8 -0.000532662 -0.001609021 0.001664065 11 8 0.000221653 0.000432510 0.000131475 12 8 -0.000042444 0.000149467 0.000536197 13 1 0.000008420 -0.000510870 -0.000124298 14 8 0.000357390 -0.000015224 0.000012603 15 1 0.000058884 -0.000174067 0.000045974 16 6 0.001379569 -0.007299476 -0.002149710 17 8 -0.001907177 0.003163557 0.000916651 18 8 -0.002019715 -0.000330254 0.005512362 19 6 0.000815921 -0.002376819 0.001348660 20 1 0.000796183 -0.000012222 0.000334846 21 1 0.000049589 -0.000277994 -0.000157203 22 1 0.000028852 0.000566183 0.000064220 23 6 0.001229863 0.002811835 -0.000885052 24 6 0.000424048 -0.002994032 0.000057817 25 6 -0.000859806 0.000189970 0.000465217 26 6 -0.000958524 -0.001022131 0.001100144 27 6 -0.001527171 -0.001022562 -0.000778301 28 1 0.000202269 -0.000003689 -0.000164900 29 1 0.000957671 -0.000162151 -0.000417944 30 1 -0.000016299 0.000659996 0.000039942 31 1 -0.000060350 -0.000324628 0.000152940 32 1 0.001950380 0.003757915 -0.002499721 33 8 0.000057664 -0.001300151 -0.000208494 34 8 -0.001641751 -0.000689583 0.000049756 35 8 0.001105641 -0.000186504 -0.000986140 36 1 -0.001188928 -0.000373456 0.000441043 37 8 0.000869231 0.000752617 0.000550306 38 1 0.000493904 -0.000000683 0.000435209 39 6 -0.000731361 -0.003623111 0.005293291 40 8 0.000161862 0.000931442 -0.001556499 41 8 0.001039965 0.001047106 -0.001489595 42 6 0.000324793 0.000138119 0.000184878 43 6 -0.000177760 -0.000449449 -0.000102296 44 6 -0.000779495 -0.000342906 -0.000328287 45 6 0.000330861 0.000349669 -0.000126895 46 6 0.000320042 -0.000202761 0.000791676 47 1 -0.000035466 0.000143308 0.000148116 48 1 0.000438264 -0.000113780 -0.000123268 49 1 -0.000546391 0.000169228 -0.000712341 50 1 -0.000143167 -0.000022440 -0.000278170 51 1 -0.000662931 0.000570570 -0.000518234 52 8 0.000984112 -0.001254130 0.001665962 53 8 0.001001138 0.001130756 -0.000055580 54 8 0.000270840 0.000021679 0.000279870 55 1 -0.000088178 -0.000073171 0.000074035 56 8 -0.001178213 0.000710486 0.000030449 57 1 0.000142577 0.000194646 0.000008606 58 6 0.000375750 0.000944903 0.000311136 59 8 -0.000717922 -0.000175161 0.000362479 60 8 -0.000232557 0.000006745 0.000366272 61 6 -0.000643721 -0.000118217 -0.000562163 62 1 0.000239946 0.000100838 0.000021986 63 1 0.000105966 -0.000130126 0.000032032 64 1 0.000084040 -0.000013161 -0.000035806 65 6 -0.001371641 -0.000118875 0.000949566 66 6 -0.000623888 0.000088688 0.000838817 67 6 0.000412599 -0.000192022 0.000486879 68 6 -0.000330153 0.000673350 0.001627139 69 6 0.000529256 -0.000566538 0.000548248 70 1 0.000013580 0.000269882 -0.000367348 71 1 0.000112981 -0.000087204 -0.000129132 72 1 0.000304410 -0.000137431 0.000176342 73 1 0.000059153 0.000049076 0.000058225 74 1 -0.000000528 0.000130882 -0.000078538 75 8 0.001258255 0.000118971 -0.001357000 76 8 -0.000087208 0.000654911 -0.000505188 77 1 -0.000018760 -0.000230849 -0.000111666 78 8 -0.000226897 0.000140877 0.000080765 79 1 0.000172405 -0.000163439 0.000005346 80 8 0.001844621 -0.000336339 -0.000360143 81 1 -0.000858521 0.000297681 -0.001190419 82 6 -0.001860066 -0.000915625 -0.001906246 83 8 0.001292896 -0.000686764 0.000841111 84 8 0.000752459 0.000841384 0.000309722 85 6 -0.000321846 0.000490392 0.000039400 86 1 -0.000022322 -0.000029093 -0.000026409 87 1 0.000030198 0.000050994 0.000000910 88 1 0.000009634 -0.000082324 0.000007192 89 6 0.000022764 0.000308904 -0.000177942 90 1 -0.000067243 -0.000016476 0.000073540 91 1 0.000026721 0.000084402 -0.000081264 92 1 0.000074249 -0.000092187 0.000002797 93 19 0.001441925 0.003378914 -0.005697602 ------------------------------------------------------------------- Cartesian Forces: Max 0.007299476 RMS 0.001134829 Leave Link 716 at Thu Oct 23 14:51:37 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 0.027297538 RMS 0.003197247 Search for a local minimum. Step number 31 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31972D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -4.57D-04 DEPred=-1.57D-03 R= 2.91D-01 Trust test= 2.91D-01 RLast= 3.93D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 ITU= 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00234 0.00310 0.00352 0.00394 Eigenvalues --- 0.00417 0.00503 0.00526 0.00569 0.00606 Eigenvalues --- 0.00757 0.00828 0.00920 0.00940 0.01060 Eigenvalues --- 0.01183 0.01225 0.01319 0.01401 0.01434 Eigenvalues --- 0.01487 0.01495 0.01498 0.01502 0.01510 Eigenvalues --- 0.01539 0.01559 0.01581 0.01607 0.01644 Eigenvalues --- 0.01693 0.01708 0.01752 0.01876 0.01990 Eigenvalues --- 0.02103 0.02152 0.02194 0.02226 0.02249 Eigenvalues --- 0.02549 0.02667 0.02741 0.03049 0.03140 Eigenvalues --- 0.03308 0.03379 0.03432 0.03550 0.03708 Eigenvalues --- 0.04040 0.04259 0.04343 0.04400 0.04462 Eigenvalues --- 0.04531 0.04609 0.04658 0.04826 0.04850 Eigenvalues --- 0.04892 0.04936 0.05052 0.05116 0.05244 Eigenvalues --- 0.05331 0.05429 0.05432 0.05511 0.05619 Eigenvalues --- 0.05680 0.05817 0.05883 0.06144 0.06184 Eigenvalues --- 0.06197 0.06299 0.06524 0.06577 0.06725 Eigenvalues --- 0.06783 0.06897 0.06981 0.07030 0.07134 Eigenvalues --- 0.07181 0.07215 0.07245 0.07387 0.07645 Eigenvalues --- 0.07742 0.07899 0.08057 0.08274 0.08786 Eigenvalues --- 0.09020 0.09213 0.09691 0.09755 0.10204 Eigenvalues --- 0.10338 0.10341 0.10360 0.10470 0.10744 Eigenvalues --- 0.10784 0.10792 0.10836 0.10964 0.11365 Eigenvalues --- 0.11872 0.12088 0.12691 0.12986 0.14060 Eigenvalues --- 0.14478 0.14904 0.15483 0.15605 0.15694 Eigenvalues --- 0.15746 0.15914 0.15978 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16011 0.16013 Eigenvalues --- 0.16018 0.16040 0.16100 0.16123 0.16313 Eigenvalues --- 0.16721 0.16903 0.17270 0.17532 0.17724 Eigenvalues --- 0.18415 0.18583 0.19153 0.19525 0.19586 Eigenvalues --- 0.19682 0.19830 0.19952 0.20146 0.20454 Eigenvalues --- 0.21143 0.22304 0.23200 0.23328 0.23925 Eigenvalues --- 0.23982 0.24203 0.24790 0.24908 0.24921 Eigenvalues --- 0.24967 0.24995 0.25002 0.25037 0.25066 Eigenvalues --- 0.25213 0.25336 0.25507 0.25653 0.25768 Eigenvalues --- 0.26145 0.26202 0.26313 0.26439 0.26600 Eigenvalues --- 0.26703 0.27114 0.27247 0.27418 0.29074 Eigenvalues --- 0.29230 0.29454 0.30029 0.30660 0.30885 Eigenvalues --- 0.31141 0.31288 0.31461 0.31503 0.31558 Eigenvalues --- 0.31586 0.31599 0.31687 0.31730 0.31836 Eigenvalues --- 0.31892 0.31912 0.31930 0.31962 0.32058 Eigenvalues --- 0.32109 0.32223 0.33315 0.33455 0.33674 Eigenvalues --- 0.33733 0.34075 0.34222 0.34227 0.34238 Eigenvalues --- 0.34241 0.34244 0.34342 0.34416 0.34452 Eigenvalues --- 0.34464 0.34889 0.38500 0.39023 0.39425 Eigenvalues --- 0.39918 0.40393 0.40668 0.40968 0.41376 Eigenvalues --- 0.41750 0.42297 0.42796 0.42933 0.43225 Eigenvalues --- 0.43272 0.43394 0.43479 0.43736 0.44059 Eigenvalues --- 0.44154 0.44363 0.44436 0.44976 0.45037 Eigenvalues --- 0.45553 0.45745 0.46522 0.47353 0.48971 Eigenvalues --- 0.51021 0.52386 0.53089 0.54264 0.55355 Eigenvalues --- 0.56523 0.57013 0.57733 0.57967 0.58005 Eigenvalues --- 0.58073 0.58124 0.58174 0.59486 0.65309 Eigenvalues --- 0.71738 0.80258 0.95775 0.97407 0.98760 Eigenvalues --- 0.99115 2.47815 5.43440 RFO step: Lambda=-4.71582900D-03 EMin= 1.56792772D-03 Quartic linear search produced a step of -0.39114. Iteration 1 RMS(Cart)= 0.11785085 RMS(Int)= 0.00121547 Iteration 2 RMS(Cart)= 0.00519098 RMS(Int)= 0.00009478 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00009476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009476 ITry= 1 IFail=0 DXMaxC= 7.28D-01 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 2.53373 -0.00082 0.00113 -0.00289 -0.00173 2.53200 R2 2.57457 0.00651 0.00094 -0.00814 -0.00722 2.56736 R3 2.84401 -0.00042 0.00187 -0.00715 -0.00528 2.83874 R4 2.89629 0.00137 -0.00154 0.00546 0.00389 2.90018 R5 2.06094 0.00052 -0.00024 0.00186 0.00162 2.06256 R6 2.73807 0.00503 -0.00068 -0.00526 -0.00598 2.73209 R7 2.64017 0.00675 -0.00003 0.00171 0.00168 2.64185 R8 2.89100 -0.00189 0.00031 -0.00038 -0.00007 2.89093 R9 2.07551 0.00019 0.00040 -0.00163 -0.00123 2.07428 R10 2.67128 -0.00031 0.00018 -0.00208 -0.00190 2.66938 R11 2.85476 -0.00518 0.00063 -0.00002 0.00065 2.85541 R12 2.07496 -0.00004 0.00020 -0.00136 -0.00117 2.07379 R13 2.70066 0.00005 -0.00030 0.00199 0.00168 2.70234 R14 2.04776 -0.00055 -0.00109 0.00271 0.00162 2.04938 R15 2.72864 0.00442 -0.00035 -0.00362 -0.00398 2.72467 R16 1.83530 -0.00009 0.00020 -0.00127 -0.00107 1.83424 R17 1.83247 0.00011 -0.00020 0.00145 0.00126 1.83373 R18 2.51903 0.00153 0.00074 -0.00234 -0.00160 2.51743 R19 2.30812 -0.00445 0.00056 -0.00248 -0.00192 2.30620 R20 2.71839 0.00164 -0.00185 0.01058 0.00873 2.72713 R21 2.06329 -0.00065 0.00063 -0.00366 -0.00303 2.06026 R22 2.06042 0.00013 -0.00021 0.00130 0.00109 2.06151 R23 2.06520 0.00025 0.00008 -0.00068 -0.00060 2.06460 R24 2.93082 0.00428 -0.00293 0.01645 0.01346 2.94428 R25 2.07090 0.00014 0.00074 -0.00340 -0.00266 2.06824 R26 2.68033 -0.00288 -0.00151 0.00832 0.00677 2.68710 R27 2.90392 -0.00046 0.00116 -0.00807 -0.00691 2.89701 R28 2.92097 0.00363 0.00183 -0.00963 -0.00775 2.91322 R29 2.06141 -0.00611 0.00008 0.00366 0.00374 2.06515 R30 2.70158 -0.00684 0.00046 -0.00602 -0.00553 2.69605 R31 2.65035 -0.00099 -0.00181 0.00469 0.00288 2.65323 R32 2.91608 0.00264 0.00199 -0.00920 -0.00718 2.90891 R33 2.07943 -0.00050 0.00096 -0.00641 -0.00545 2.07398 R34 2.66697 0.00065 -0.00242 0.01303 0.01061 2.67757 R35 2.89314 -0.00053 0.00090 -0.00513 -0.00423 2.88891 R36 2.08084 -0.00006 0.00049 -0.00295 -0.00246 2.07839 R37 2.68041 -0.00130 -0.00025 -0.00113 -0.00137 2.67904 R38 2.06652 -0.00008 0.00040 -0.00178 -0.00139 2.06513 R39 5.38800 0.00208 0.00819 -0.01679 -0.00860 5.37940 R40 2.72139 -0.00109 -0.00038 0.00182 0.00144 2.72283 R41 1.85499 -0.00061 0.00028 -0.00261 -0.00233 1.85266 R42 1.83578 -0.00001 -0.00037 0.00198 0.00161 1.83739 R43 2.51335 0.00088 0.00052 -0.00177 -0.00125 2.51209 R44 2.30102 0.00014 0.00083 -0.00482 -0.00399 2.29703 R45 2.73348 0.00020 0.00055 -0.00159 -0.00104 2.73244 R46 2.90940 0.00121 0.00058 -0.00390 -0.00335 2.90605 R47 2.07593 -0.00015 0.00053 -0.00292 -0.00239 2.07354 R48 2.69857 0.00137 -0.00002 -0.00269 -0.00270 2.69587 R49 2.88199 0.00055 -0.00039 0.00414 0.00375 2.88575 R50 2.89341 0.00044 0.00213 -0.00820 -0.00605 2.88735 R51 2.06984 0.00015 -0.00064 0.00299 0.00235 2.07219 R52 2.72873 -0.00093 0.00061 -0.00511 -0.00446 2.72427 R53 2.63618 0.00199 0.00071 -0.00385 -0.00314 2.63305 R54 2.93408 -0.00003 0.00283 -0.01228 -0.00945 2.92463 R55 2.07959 0.00001 0.00013 -0.00111 -0.00098 2.07862 R56 2.67909 -0.00003 -0.00036 0.00208 0.00171 2.68080 R57 2.91968 -0.00211 -0.00216 0.00357 0.00139 2.92107 R58 2.07350 0.00026 0.00042 -0.00171 -0.00129 2.07221 R59 2.69806 -0.00001 -0.00059 0.00220 0.00160 2.69966 R60 2.05851 0.00031 0.00019 -0.00030 -0.00011 2.05840 R61 2.72442 -0.00014 0.00088 -0.00428 -0.00340 2.72102 R62 1.83935 -0.00005 -0.00023 0.00150 0.00127 1.84062 R63 1.83428 -0.00010 -0.00019 0.00112 0.00093 1.83521 R64 2.55283 -0.00033 -0.00007 0.00026 0.00019 2.55302 R65 2.28049 -0.00028 0.00030 -0.00196 -0.00166 2.27882 R66 2.73506 0.00021 0.00028 0.00076 0.00105 2.73611 R67 2.06089 0.00008 -0.00021 0.00128 0.00107 2.06196 R68 2.06486 -0.00011 -0.00007 -0.00061 -0.00068 2.06418 R69 2.05984 0.00000 -0.00016 0.00086 0.00070 2.06054 R70 2.89787 -0.00090 0.00125 -0.00918 -0.00794 2.88992 R71 2.08185 -0.00024 0.00030 -0.00274 -0.00244 2.07941 R72 2.68090 0.00132 -0.00150 0.01138 0.00987 2.69077 R73 2.89043 0.00027 0.00003 0.00094 0.00097 2.89140 R74 2.91310 -0.00080 0.00009 -0.00285 -0.00276 2.91035 R75 2.06793 0.00005 0.00023 -0.00137 -0.00114 2.06680 R76 2.67279 0.00015 -0.00103 0.00582 0.00479 2.67758 R77 2.67498 -0.00033 0.00036 -0.00166 -0.00130 2.67368 R78 2.91065 -0.00003 -0.00089 0.00420 0.00333 2.91398 R79 2.06935 0.00017 0.00022 -0.00108 -0.00086 2.06849 R80 2.66334 -0.00003 0.00007 0.00006 0.00013 2.66347 R81 2.90749 0.00056 -0.00167 0.00935 0.00768 2.91517 R82 2.06983 0.00003 0.00004 -0.00070 -0.00066 2.06917 R83 2.69148 0.00021 0.00026 0.00141 0.00168 2.69316 R84 2.07083 -0.00004 -0.00057 0.00243 0.00186 2.07270 R85 1.83417 -0.00005 -0.00028 0.00179 0.00151 1.83568 R86 1.83878 -0.00004 -0.00017 0.00117 0.00101 1.83978 R87 1.84638 0.00079 -0.00008 0.00183 0.00175 1.84813 R88 2.51476 0.00109 -0.00142 0.00905 0.00763 2.52239 R89 2.29785 -0.00108 0.00064 -0.00441 -0.00377 2.29407 R90 2.72792 -0.00044 0.00039 -0.00221 -0.00181 2.72611 R91 2.06473 0.00005 -0.00006 0.00030 0.00024 2.06497 R92 2.05820 0.00002 -0.00002 0.00010 0.00008 2.05829 R93 2.06438 0.00002 -0.00008 0.00041 0.00033 2.06472 R94 2.06412 -0.00008 -0.00009 0.00010 0.00001 2.06413 R95 2.05743 0.00003 -0.00005 0.00024 0.00018 2.05761 R96 2.06469 0.00001 -0.00023 0.00111 0.00088 2.06557 A1 2.16379 0.00120 -0.00469 0.02041 0.01563 2.17942 A2 2.21846 -0.01102 0.00996 -0.03465 -0.02473 2.19372 A3 1.89178 0.00992 -0.00488 0.01616 0.01128 1.90306 A4 1.94917 0.00038 -0.00224 0.00526 0.00312 1.95229 A5 1.93652 -0.00043 -0.00393 0.02240 0.01836 1.95488 A6 1.86695 -0.00953 0.00084 0.02317 0.02389 1.89085 A7 1.88971 -0.00210 0.00716 -0.03565 -0.02861 1.86110 A8 1.97091 -0.00321 -0.00061 -0.00984 -0.01070 1.96021 A9 1.84854 0.01569 -0.00146 -0.00440 -0.00625 1.84229 A10 1.92800 0.00189 -0.00282 0.00396 0.00108 1.92908 A11 1.88059 0.00007 0.00207 -0.00968 -0.00763 1.87297 A12 1.93405 -0.00152 0.00062 0.00047 0.00116 1.93521 A13 1.89125 -0.00303 -0.00079 0.00666 0.00594 1.89720 A14 1.87541 0.00212 0.00126 -0.00651 -0.00529 1.87012 A15 1.95451 0.00046 -0.00049 0.00552 0.00502 1.95954 A16 1.92523 0.00177 0.00261 -0.01151 -0.00901 1.91622 A17 1.87449 0.00008 -0.00073 0.00556 0.00486 1.87936 A18 1.84773 -0.00103 0.00005 -0.00228 -0.00218 1.84555 A19 1.90635 0.00081 -0.00025 0.00363 0.00338 1.90973 A20 1.96441 -0.00187 -0.00184 0.00647 0.00469 1.96911 A21 1.94297 0.00031 0.00027 -0.00234 -0.00209 1.94088 A22 2.09852 0.00104 0.00176 -0.00567 -0.00401 2.09451 A23 2.10586 -0.00085 0.00206 -0.01095 -0.00897 2.09689 A24 2.07764 -0.00016 -0.00430 0.01828 0.01390 2.09154 A25 2.10737 -0.00365 0.00129 -0.01432 -0.01323 2.09414 A26 2.21428 -0.00922 0.00398 0.02376 0.02774 2.24202 A27 1.85506 -0.00095 -0.00009 -0.00405 -0.00414 1.85092 A28 1.89670 0.00021 0.00080 -0.00358 -0.00278 1.89392 A29 2.12311 0.00274 0.00464 -0.00338 0.00069 2.12380 A30 2.09356 0.00116 -0.00124 -0.00498 -0.00678 2.08679 A31 2.06553 -0.00372 -0.00308 0.01058 0.00693 2.07246 A32 2.17068 0.00659 0.00643 -0.00875 -0.00232 2.16837 A33 1.94770 0.00024 -0.00049 0.00243 0.00192 1.94962 A34 1.83561 0.00005 -0.00190 0.00947 0.00757 1.84318 A35 1.92203 -0.00066 0.00315 -0.01704 -0.01389 1.90813 A36 1.92808 -0.00043 -0.00074 -0.00039 -0.00114 1.92694 A37 1.92401 0.00047 0.00187 -0.00490 -0.00306 1.92095 A38 1.90429 0.00029 -0.00212 0.01123 0.00912 1.91342 A39 1.87379 -0.00334 0.00064 -0.00110 -0.00044 1.87335 A40 2.00094 0.00346 0.00153 -0.00950 -0.00821 1.99273 A41 1.93850 0.00217 -0.00045 0.00410 0.00372 1.94222 A42 1.85592 -0.00167 0.00298 -0.01174 -0.00871 1.84722 A43 1.87607 0.00124 0.00242 -0.00570 -0.00330 1.87276 A44 1.91236 -0.00215 -0.00665 0.02251 0.01592 1.92828 A45 1.83926 0.01539 0.00230 -0.00120 0.00116 1.84041 A46 1.96042 -0.00088 0.00421 -0.01311 -0.00894 1.95148 A47 2.02683 -0.00230 -0.00295 0.01166 0.00867 2.03550 A48 1.94189 -0.01061 -0.00094 0.00746 0.00654 1.94843 A49 1.81383 -0.00429 0.00275 -0.02384 -0.02108 1.79275 A50 1.87638 0.00178 -0.00531 0.01795 0.01268 1.88906 A51 1.90594 -0.00030 0.00222 -0.00577 -0.00362 1.90232 A52 1.85605 0.00376 -0.00269 0.01059 0.00794 1.86399 A53 2.02306 -0.00345 0.00215 -0.01564 -0.01356 2.00949 A54 1.89608 0.00090 -0.00084 0.00504 0.00423 1.90031 A55 1.84653 -0.00012 0.00308 -0.01143 -0.00851 1.83801 A56 1.93371 -0.00064 -0.00402 0.01792 0.01395 1.94767 A57 2.00046 -0.00013 -0.00003 0.00687 0.00689 2.00735 A58 1.82738 -0.00387 0.00040 -0.00077 -0.00042 1.82696 A59 1.98133 0.00379 0.00120 -0.01362 -0.01237 1.96896 A60 1.82195 0.00317 0.00025 -0.00503 -0.00479 1.81717 A61 1.90217 -0.00350 0.00062 -0.00427 -0.00370 1.89847 A62 1.92150 0.00061 -0.00274 0.01903 0.01632 1.93782 A63 1.89627 0.01796 -0.00242 -0.00505 -0.00749 1.88878 A64 2.09056 -0.00996 -0.00248 0.01043 0.00803 2.09859 A65 1.83444 -0.00518 0.00124 -0.00179 -0.00057 1.83387 A66 1.87226 -0.00431 0.00281 -0.00181 0.00090 1.87316 A67 1.88246 -0.00495 -0.00062 0.00198 0.00146 1.88391 A68 1.87921 0.00634 0.00153 -0.00417 -0.00266 1.87656 A69 1.81629 -0.02730 -0.00438 0.04460 0.04022 1.85651 A70 2.02826 -0.00079 0.00493 -0.01247 -0.00793 2.02033 A71 2.11447 -0.00565 -0.00273 0.01192 0.00919 2.12366 A72 1.88797 -0.00078 -0.00015 -0.00502 -0.00518 1.88280 A73 1.87415 -0.00053 0.00026 -0.00162 -0.00135 1.87280 A74 1.93538 0.00010 0.00063 -0.00439 -0.00448 1.93090 A75 2.17251 0.00017 -0.00071 0.00420 0.00276 2.17527 A76 2.17509 -0.00023 -0.00011 0.00125 0.00041 2.17550 A77 2.03935 -0.00007 0.00044 -0.00305 -0.00261 2.03674 A78 1.88726 0.00003 0.00048 -0.00500 -0.00453 1.88273 A79 1.90638 0.00132 0.00068 -0.00355 -0.00294 1.90344 A80 1.97704 -0.00183 0.00179 -0.00965 -0.00779 1.96925 A81 1.91800 -0.00141 -0.00037 0.00106 0.00067 1.91867 A82 1.84071 0.00086 -0.00255 0.01058 0.00798 1.84869 A83 1.93261 0.00094 -0.00016 0.00692 0.00677 1.93938 A84 1.91394 0.00064 0.00194 -0.00929 -0.00736 1.90658 A85 1.95473 0.00011 -0.00175 0.00872 0.00698 1.96171 A86 1.88832 -0.00219 0.00186 -0.00212 -0.00023 1.88809 A87 1.90217 -0.00104 -0.00102 0.00077 -0.00024 1.90193 A88 1.92391 0.00125 -0.00103 0.00909 0.00807 1.93198 A89 1.88057 0.00127 -0.00005 -0.00688 -0.00692 1.87365 A90 1.96046 0.00069 0.00119 -0.00567 -0.00453 1.95594 A91 1.86019 0.00010 0.00127 -0.00534 -0.00405 1.85614 A92 1.92823 -0.00054 -0.00226 0.01045 0.00820 1.93643 A93 1.90425 0.00011 -0.00089 0.00519 0.00430 1.90855 A94 1.86264 -0.00021 0.00013 0.00067 0.00082 1.86345 A95 1.94939 -0.00013 0.00058 -0.00544 -0.00487 1.94452 A96 1.95409 0.00085 -0.00169 0.00672 0.00495 1.95904 A97 1.84492 -0.00041 0.00123 -0.00170 -0.00046 1.84446 A98 1.95849 0.00083 0.00385 -0.01593 -0.01204 1.94645 A99 1.87903 -0.00021 0.00150 -0.00879 -0.00726 1.87177 A100 1.89611 -0.00147 -0.00482 0.01651 0.01174 1.90785 A101 1.92947 0.00043 0.00005 0.00275 0.00278 1.93225 A102 1.87693 0.00040 0.00888 -0.04142 -0.03260 1.84433 A103 1.90345 0.00108 -0.00867 0.03643 0.02783 1.93129 A104 1.94055 -0.00133 0.00100 -0.00374 -0.00308 1.93748 A105 1.84949 -0.00052 -0.00113 0.00680 0.00571 1.85520 A106 1.94303 0.00087 0.00046 -0.00198 -0.00160 1.94143 A107 1.94675 -0.00040 -0.00059 0.00360 0.00298 1.94973 A108 2.04237 -0.00057 0.00027 0.00035 0.00060 2.04297 A109 2.05067 0.00385 -0.00060 0.00198 0.00138 2.05205 A110 1.86876 -0.00020 -0.00087 0.00328 0.00241 1.87116 A111 1.89374 -0.00037 0.00225 -0.01446 -0.01221 1.88153 A112 1.97508 0.00158 -0.00070 0.00969 0.00874 1.98382 A113 2.12658 -0.00069 0.00060 -0.00658 -0.00623 2.12035 A114 2.18035 -0.00085 0.00026 -0.00516 -0.00514 2.17520 A115 2.01873 -0.00147 -0.00014 -0.00492 -0.00506 2.01367 A116 1.92356 -0.00003 0.00037 -0.00344 -0.00307 1.92049 A117 1.91367 -0.00011 0.00009 0.00029 0.00038 1.91404 A118 1.84125 -0.00004 -0.00056 0.00304 0.00247 1.84373 A119 1.91483 0.00017 -0.00018 0.00269 0.00251 1.91734 A120 1.93886 -0.00013 0.00099 -0.00713 -0.00614 1.93272 A121 1.93055 0.00013 -0.00073 0.00454 0.00381 1.93436 A122 1.88164 -0.00003 -0.00162 0.00761 0.00593 1.88757 A123 1.94739 0.00030 0.00094 -0.00658 -0.00566 1.94173 A124 1.92682 -0.00090 -0.00199 0.01054 0.00850 1.93532 A125 1.92001 -0.00012 0.00090 -0.00401 -0.00308 1.91693 A126 1.86079 0.00040 -0.00161 0.00933 0.00765 1.86844 A127 1.92474 0.00035 0.00314 -0.01567 -0.01249 1.91225 A128 1.92641 0.00001 -0.00005 -0.00101 -0.00106 1.92535 A129 1.96508 -0.00009 0.00033 -0.00204 -0.00172 1.96336 A130 1.84704 -0.00041 -0.00054 0.00121 0.00067 1.84771 A131 1.82769 -0.00005 0.00013 -0.00048 -0.00035 1.82734 A132 1.94103 -0.00001 -0.00059 0.00080 0.00020 1.94123 A133 1.95881 0.00058 0.00071 0.00147 0.00218 1.96099 A134 1.91538 0.00024 -0.00148 0.00769 0.00620 1.92158 A135 1.88103 -0.00001 0.00065 -0.00332 -0.00266 1.87837 A136 1.93357 -0.00021 -0.00032 0.00051 0.00018 1.93375 A137 1.89337 -0.00004 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2.53129 0.00058 -0.00620 0.04670 0.04049 2.57178 D201 -0.63653 -0.00004 -0.01224 0.04070 0.02839 -0.60814 D202 -1.71264 0.00029 -0.01005 0.06655 0.05656 -1.65608 D203 1.40273 -0.00032 -0.01609 0.06055 0.04446 1.44719 D204 0.37130 0.00058 -0.00819 0.05863 0.05049 0.42179 D205 -2.79651 -0.00004 -0.01423 0.05264 0.03839 -2.75813 D206 2.96878 0.00008 0.00125 -0.00537 -0.00413 2.96465 D207 0.91011 0.00000 -0.00012 0.00119 0.00107 0.91119 D208 -1.11814 -0.00001 -0.00072 0.00270 0.00199 -1.11616 D209 0.93335 0.00020 0.00092 -0.00284 -0.00193 0.93142 D210 -1.12531 0.00012 -0.00045 0.00372 0.00327 -1.12205 D211 3.12962 0.00011 -0.00105 0.00523 0.00418 3.13379 D212 -1.21251 -0.00018 0.00019 -0.00425 -0.00406 -1.21657 D213 3.01201 -0.00026 -0.00118 0.00232 0.00114 3.01315 D214 0.98375 -0.00027 -0.00178 0.00383 0.00205 0.98581 D215 -1.00452 -0.00004 0.00113 -0.00911 -0.00797 -1.01249 D216 -3.09798 0.00003 0.00093 -0.00648 -0.00554 -3.10352 D217 1.07744 -0.00023 0.00117 -0.00795 -0.00676 1.07068 D218 -2.88672 -0.00002 0.00031 -0.00707 -0.00677 -2.89349 D219 -0.79439 -0.00027 -0.00040 -0.00712 -0.00752 -0.80191 D220 1.24663 0.00002 -0.00017 -0.00625 -0.00642 1.24021 D221 -0.90492 -0.00001 -0.00227 0.01283 0.01057 -0.89435 D222 1.16071 -0.00016 -0.00345 0.01405 0.01060 1.17131 D223 -3.08804 -0.00018 -0.00428 0.01907 0.01480 -3.07324 D224 1.14606 0.00010 -0.00145 0.00887 0.00743 1.15349 D225 -3.07149 -0.00006 -0.00263 0.01009 0.00745 -3.06404 D226 -1.03705 -0.00008 -0.00346 0.01511 0.01165 -1.02540 D227 -3.07607 0.00015 -0.00034 0.00506 0.00472 -3.07134 D228 -1.01043 0.00000 -0.00152 0.00628 0.00475 -1.00568 D229 1.02401 -0.00002 -0.00236 0.01131 0.00895 1.03295 D230 -0.84693 0.00006 0.00253 -0.00270 -0.00017 -0.84709 D231 1.31430 0.00015 -0.00006 0.00907 0.00901 1.32331 D232 -2.88836 0.00011 0.00173 0.00092 0.00265 -2.88571 D233 -1.13936 0.00031 0.00052 -0.00409 -0.00357 -1.14293 D234 0.92994 -0.00023 0.00033 -0.00266 -0.00233 0.92761 D235 3.03297 -0.00025 0.00090 -0.00721 -0.00632 3.02665 D236 3.06863 0.00039 0.00241 -0.01028 -0.00787 3.06076 D237 -1.14526 -0.00015 0.00222 -0.00885 -0.00663 -1.15188 D238 0.95778 -0.00018 0.00279 -0.01341 -0.01062 0.94716 D239 1.05314 -0.00022 0.00229 -0.01109 -0.00881 1.04433 D240 3.12243 -0.00076 0.00210 -0.00966 -0.00756 3.11487 D241 -1.05772 -0.00078 0.00266 -0.01422 -0.01156 -1.06927 D242 0.98635 0.00007 0.00680 -0.02628 -0.01949 0.96687 D243 -1.18434 0.00003 0.00464 -0.01750 -0.01285 -1.19719 D244 3.05631 -0.00020 0.00492 -0.01740 -0.01249 3.04382 D245 3.10643 -0.00034 -0.00641 0.01241 0.00610 3.11253 D246 -0.00805 0.00031 -0.00001 0.01808 0.01797 0.00992 D247 1.07005 0.00003 -0.00066 0.00129 0.00063 1.07068 D248 -3.12734 -0.00002 -0.00031 -0.00055 -0.00085 -3.12819 D249 -1.03820 -0.00002 -0.00027 -0.00055 -0.00082 -1.03903 Item Value Threshold Converged? Maximum Force 0.027298 0.000450 NO RMS Force 0.003197 0.000300 NO Maximum Displacement 0.727553 0.001800 NO RMS Displacement 0.117543 0.001200 NO Predicted change in Energy=-3.270475D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:51:38 2014, MaxMem= 1048576000 cpu: 4.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.289764 -0.576712 2.092252 2 6 0 -4.517551 -0.668858 -0.001393 3 6 0 -5.694319 -0.092344 0.797470 4 6 0 -5.754177 -0.718685 2.191902 5 6 0 -4.394950 -0.639361 2.847171 6 1 0 -6.613899 -0.349814 0.256230 7 1 0 -6.478697 -0.145272 2.783988 8 1 0 -4.318109 -0.611221 3.928564 9 1 0 -4.670900 -1.720792 -0.248794 10 8 0 -3.274987 -0.593522 0.733849 11 8 0 -4.328702 0.121797 -1.138768 12 8 0 -5.548821 1.301721 0.972914 13 1 0 -5.384105 1.667677 0.089128 14 8 0 -6.196975 -2.063980 1.994268 15 1 0 -6.366944 -2.463076 2.862279 16 6 0 -1.899719 -0.307424 2.594102 17 8 0 -1.469659 -0.792732 3.757799 18 8 0 -1.145205 0.387984 1.933447 19 6 0 -2.171320 -1.788791 4.531215 20 1 0 -2.802748 -2.416632 3.902139 21 1 0 -1.395928 -2.388189 5.010340 22 1 0 -2.776599 -1.293808 5.294286 23 6 0 -2.841053 0.709511 -2.969774 24 6 0 -1.299088 -0.683225 -1.743755 25 6 0 -2.040329 -2.008292 -2.010801 26 6 0 -3.384708 -1.701288 -2.694847 27 6 0 -3.922193 -0.289628 -2.459511 28 1 0 -2.980870 0.817721 -4.049863 29 1 0 -2.235920 -2.465112 -1.032246 30 1 0 -3.161903 -1.727438 -3.771559 31 1 0 -4.812586 -0.168714 -3.081470 32 1 0 -1.691433 -0.316937 -0.791821 33 8 0 -1.503533 0.259675 -2.794747 34 8 0 0.079981 -0.772591 -1.495797 35 8 0 -1.373918 -2.905821 -2.881419 36 1 0 -0.589609 -3.256602 -2.409224 37 8 0 -4.397001 -2.636321 -2.361962 38 1 0 -4.093969 -3.509908 -2.662626 39 6 0 -3.026496 2.097017 -2.344770 40 8 0 -4.144345 2.664404 -2.787079 41 8 0 -2.229506 2.630377 -1.597872 42 6 0 1.961377 0.093984 -2.656602 43 6 0 2.700328 -0.577891 -0.423495 44 6 0 3.013983 -1.897000 -1.127848 45 6 0 1.893523 -2.311565 -2.111678 46 6 0 1.015557 -1.112708 -2.537474 47 1 0 2.825663 -0.213720 -3.258542 48 1 0 3.104171 -2.656369 -0.337197 49 1 0 2.407177 -2.673697 -3.010276 50 1 0 0.500301 -1.304477 -3.477804 51 1 0 1.847535 -0.722082 0.250589 52 8 0 2.390137 0.480392 -1.351985 53 8 0 3.831282 -0.186451 0.290046 54 8 0 4.208131 -1.795272 -1.886886 55 1 0 4.877879 -1.378010 -1.315892 56 8 0 1.062063 -3.333237 -1.558728 57 1 0 1.577994 -4.155677 -1.535372 58 6 0 1.330903 1.269915 -3.399325 59 8 0 1.254460 2.399098 -2.661555 60 8 0 1.031859 1.191325 -4.564912 61 6 0 0.821372 3.580334 -3.378139 62 1 0 1.340032 3.647790 -4.335756 63 1 0 -0.257513 3.535414 -3.542908 64 1 0 1.081077 4.424074 -2.738133 65 6 0 4.805471 0.037116 2.459396 66 6 0 6.049732 1.976843 1.870796 67 6 0 4.923763 2.524578 0.974106 68 6 0 3.560454 1.975204 1.440338 69 6 0 3.627792 0.439556 1.570681 70 1 0 4.617966 0.423302 3.472573 71 1 0 5.106100 2.165134 -0.043585 72 1 0 3.322653 2.387929 2.426256 73 1 0 2.700955 0.053961 2.012624 74 1 0 7.026969 2.214780 1.441172 75 8 0 6.031350 0.562934 1.961192 76 8 0 5.878610 2.598883 3.129997 77 1 0 6.684058 2.463899 3.655970 78 8 0 4.969062 3.932161 0.917576 79 1 0 5.044501 4.245024 1.836416 80 8 0 2.492570 2.381049 0.588286 81 1 0 2.721146 2.103816 -0.321304 82 6 0 4.908946 -1.485323 2.571508 83 8 0 6.175422 -1.889238 2.692154 84 8 0 3.942741 -2.220053 2.590115 85 6 0 6.368751 -3.310958 2.841884 86 1 0 5.990646 -3.837895 1.962427 87 1 0 7.444994 -3.447684 2.938635 88 1 0 5.849756 -3.674215 3.732089 89 6 0 -4.424977 4.001850 -2.314588 90 1 0 -3.642213 4.689002 -2.643532 91 1 0 -5.382333 4.269651 -2.758806 92 1 0 -4.485504 4.013492 -1.223277 93 19 0 -0.124179 1.956366 -0.099534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0741909 0.0359927 0.0328492 Leave Link 202 at Thu Oct 23 14:51:38 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9256.1248077286 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= 93 NActive= 93 NUniq= 93 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 Oct 23 14:51:38 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= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 833 833 833 833 833 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:51:41 2014, MaxMem= 1048576000 cpu: 26.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:51:41 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.000245 -0.005112 -0.001153 Rot= 0.999999 -0.000831 -0.000496 -0.000339 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87008246426 Leave Link 401 at Thu Oct 23 14:52:03 2014, MaxMem= 1048576000 cpu: 170.5 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.06031799051 DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06031799051 IErMin= 1 ErrMin= 2.54D-03 ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-02 BMatP= 2.07D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.908 Goal= None Shift= 0.000 GapD= 0.908 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.88D-04 MaxDP=2.32D-02 OVMax= 2.36D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.88D-04 CP: 1.00D+00 E= -3496.09637608764 Delta-E= -0.036058097128 Rises=F Damp=F DIIS: error= 6.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09637608764 IErMin= 2 ErrMin= 6.31D-04 ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-04 BMatP= 2.07D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03 Coeff-Com: -0.722D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.718D-02 0.101D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.50D-05 MaxDP=1.43D-02 DE=-3.61D-02 OVMax= 1.77D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.47D-05 CP: 9.99D-01 1.02D+00 E= -3496.09465525645 Delta-E= 0.001720831191 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09637608764 IErMin= 2 ErrMin= 6.31D-04 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-03 BMatP= 9.95D-04 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: -0.481D-01 0.698D+00 0.351D+00 Coeff-En: 0.000D+00 0.720D+00 0.280D+00 Coeff: -0.106D-01 0.715D+00 0.296D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=9.72D-03 DE= 1.72D-03 OVMax= 1.07D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 1.05D+00 4.58D-01 E= -3496.09733136194 Delta-E= -0.002676105485 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09733136194 IErMin= 4 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-05 BMatP= 9.95D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.210D-01 0.242D+00 0.741D-01 0.705D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.242D+00 0.740D-01 0.705D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=9.53D-06 MaxDP=1.09D-03 DE=-2.68D-03 OVMax= 8.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.53D-06 CP: 1.00D+00 1.06D+00 4.14D-01 7.94D-01 E= -3496.09735325201 Delta-E= -0.000021890075 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09735325201 IErMin= 5 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 3.78D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.647D-02 0.602D-01-0.565D-03 0.443D+00 0.504D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.199D+00 0.801D+00 Coeff: -0.646D-02 0.601D-01-0.564D-03 0.442D+00 0.505D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=5.78D-04 DE=-2.19D-05 OVMax= 6.37D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.07D+00 4.13D-01 9.07D-01 6.66D-01 E= -3496.09736319638 Delta-E= -0.000009944366 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09736319638 IErMin= 6 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.535D-02-0.651D-02 0.136D+00 0.225D+00 0.640D+00 Coeff: -0.112D-02 0.535D-02-0.651D-02 0.136D+00 0.225D+00 0.640D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.47D-04 DE=-9.94D-06 OVMax= 2.64D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.83D-07 CP: 1.00D+00 1.07D+00 4.16D-01 9.25D-01 6.94D-01 CP: 7.03D-01 E= -3496.09736352583 Delta-E= -0.000000329450 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09736352583 IErMin= 7 ErrMin= 7.54D-06 ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 4.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.565D-02-0.410D-02 0.240D-01 0.712D-01 0.388D+00 Coeff-Com: 0.526D+00 Coeff: 0.218D-03-0.565D-02-0.410D-02 0.240D-01 0.712D-01 0.388D+00 Coeff: 0.526D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=6.91D-05 DE=-3.29D-07 OVMax= 1.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 1.07D+00 4.16D-01 9.26D-01 7.05D-01 CP: 7.98D-01 6.07D-01 E= -3496.09736362606 Delta-E= -0.000000100235 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09736362606 IErMin= 8 ErrMin= 3.13D-06 ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.429D-02-0.182D-02-0.765D-03 0.195D-01 0.175D+00 Coeff-Com: 0.338D+00 0.473D+00 Coeff: 0.266D-03-0.429D-02-0.182D-02-0.765D-03 0.195D-01 0.175D+00 Coeff: 0.338D+00 0.473D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.67D-05 DE=-1.00D-07 OVMax= 5.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.07D+00 4.16D-01 9.26D-01 7.09D-01 CP: 8.05D-01 6.80D-01 6.51D-01 E= -3496.09736364303 Delta-E= -0.000000016964 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09736364303 IErMin= 9 ErrMin= 7.04D-07 ErrMax= 7.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.939D-04-0.119D-02-0.232D-03-0.408D-02-0.133D-02 0.261D-01 Coeff-Com: 0.866D-01 0.237D+00 0.657D+00 Coeff: 0.939D-04-0.119D-02-0.232D-03-0.408D-02-0.133D-02 0.261D-01 Coeff: 0.866D-01 0.237D+00 0.657D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=5.13D-06 DE=-1.70D-08 OVMax= 8.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.07D+00 4.16D-01 9.26D-01 7.10D-01 CP: 8.09D-01 6.94D-01 7.24D-01 8.13D-01 E= -3496.09736364407 Delta-E= -0.000000001046 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09736364407 IErMin=10 ErrMin= 3.50D-07 ErrMax= 3.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04-0.157D-03 0.876D-04-0.220D-02-0.299D-02-0.573D-02 Coeff-Com: 0.984D-02 0.790D-01 0.371D+00 0.552D+00 Coeff: 0.220D-04-0.157D-03 0.876D-04-0.220D-02-0.299D-02-0.573D-02 Coeff: 0.984D-02 0.790D-01 0.371D+00 0.552D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=2.37D-06 DE=-1.05D-09 OVMax= 3.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.07D+00 4.16D-01 9.26D-01 7.10D-01 CP: 8.10D-01 6.98D-01 7.39D-01 8.69D-01 7.48D-01 E= -3496.09736364405 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09736364407 IErMin=11 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-06 0.920D-04 0.937D-04-0.760D-03-0.166D-02-0.760D-02 Coeff-Com: -0.729D-02 0.125D-01 0.131D+00 0.355D+00 0.519D+00 Coeff: -0.962D-06 0.920D-04 0.937D-04-0.760D-03-0.166D-02-0.760D-02 Coeff: -0.729D-02 0.125D-01 0.131D+00 0.355D+00 0.519D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.95D-09 MaxDP=1.25D-06 DE= 2.73D-11 OVMax= 1.77D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.36D-09 CP: 1.00D+00 1.07D+00 4.16D-01 9.26D-01 7.10D-01 CP: 8.10D-01 7.00D-01 7.43D-01 8.90D-01 7.94D-01 CP: 5.97D-01 E= -3496.09736364471 Delta-E= -0.000000000668 Rises=F Damp=F DIIS: error= 7.30D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.09736364471 IErMin=12 ErrMin= 7.30D-08 ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 4.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-05 0.762D-04 0.463D-04-0.201D-03-0.662D-03-0.398D-02 Coeff-Com: -0.581D-02-0.228D-02 0.329D-01 0.147D+00 0.318D+00 0.515D+00 Coeff: -0.321D-05 0.762D-04 0.463D-04-0.201D-03-0.662D-03-0.398D-02 Coeff: -0.581D-02-0.228D-02 0.329D-01 0.147D+00 0.318D+00 0.515D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=3.27D-07 DE=-6.68D-10 OVMax= 4.80D-07 SCF Done: E(RB3LYP) = -3496.09736364 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0075 KE= 3.470072707434D+03 PE=-2.668475071805D+04 EE= 1.046245583924D+04 Leave Link 502 at Thu Oct 23 14:58:36 2014, MaxMem= 1048576000 cpu: 3133.0 (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 Oct 23 14:58:37 2014, MaxMem= 1048576000 cpu: 5.1 (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 Oct 23 14:58:37 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 Oct 23 15:00:05 2014, MaxMem= 1048576000 cpu: 704.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-7.44611603D-01-1.55148226D-01 1.39809195D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002824720 0.000197716 0.000756040 2 6 0.003398593 -0.008575803 -0.003675816 3 6 0.002374239 0.000388818 -0.001355353 4 6 0.000208265 0.000262085 0.000392420 5 6 -0.003724232 -0.001899127 -0.000663013 6 1 -0.000805460 0.000141322 -0.000083250 7 1 -0.000625380 0.000266448 -0.000545802 8 1 -0.001676099 0.001551192 -0.002151727 9 1 -0.002711577 0.000557445 -0.000948318 10 8 0.000286605 0.001433562 0.001114690 11 8 -0.000889019 0.006490733 0.002493540 12 8 -0.000444653 0.001110500 -0.000671828 13 1 0.000178471 0.000333468 -0.000479564 14 8 0.000546113 -0.000044073 0.001149406 15 1 0.000174836 -0.000072432 -0.000559175 16 6 -0.000023010 0.001420190 -0.003446665 17 8 -0.001158261 -0.001780459 0.002638716 18 8 0.003286972 0.002014458 -0.001133854 19 6 0.002625915 -0.000199609 0.000359909 20 1 0.000893673 -0.000742031 -0.000225257 21 1 0.000086392 0.000592256 0.000040703 22 1 0.000482725 -0.000373246 0.001061604 23 6 -0.000441225 -0.004078018 0.000925462 24 6 0.000876578 -0.003292709 0.005323649 25 6 0.002700909 0.000982411 -0.003873528 26 6 -0.001935877 -0.000922447 0.004085307 27 6 -0.002150690 0.000380794 -0.000695036 28 1 0.000121829 0.000425713 -0.000537474 29 1 0.000958352 -0.001386534 0.000471585 30 1 -0.000786891 -0.000728822 -0.000919253 31 1 -0.000336261 -0.000346214 -0.000915904 32 1 -0.001471788 0.004143717 -0.001687237 33 8 -0.000927841 0.001775328 0.000915723 34 8 -0.003253781 -0.004202818 0.000438779 35 8 0.000268788 -0.000062392 0.002722882 36 1 -0.000033688 -0.000676509 0.000353477 37 8 0.000345736 -0.000429709 -0.001695334 38 1 0.000007109 0.000580433 0.000270460 39 6 0.001444829 -0.001810574 -0.004352984 40 8 -0.001031013 0.000349420 0.000693093 41 8 0.001244165 0.001862995 0.003289242 42 6 0.000283592 -0.001932412 -0.000336466 43 6 -0.000226628 0.000826757 0.000686207 44 6 0.001402396 0.000247355 -0.000617543 45 6 -0.001395950 -0.000416686 0.001078763 46 6 -0.001888866 0.003324014 0.000653310 47 1 0.000825281 0.001690691 -0.000850304 48 1 0.000034839 -0.000449340 -0.000106783 49 1 -0.000628175 -0.000240697 -0.001259876 50 1 -0.000158579 -0.000755329 -0.000335108 51 1 -0.000051931 0.001357714 -0.000439174 52 8 0.000139112 0.000586684 -0.000591879 53 8 0.001483856 0.001170874 0.001154742 54 8 0.000444590 0.000918624 0.000617076 55 1 -0.000850961 -0.000178923 -0.000181805 56 8 -0.002287187 0.001543791 -0.001988159 57 1 -0.001006236 0.000033776 0.000317339 58 6 0.006906514 0.000305302 -0.001434507 59 8 -0.001279231 0.000029606 0.002054024 60 8 -0.002671526 -0.000498829 -0.000345888 61 6 -0.000041089 0.000103851 -0.001086857 62 1 -0.000313908 -0.000038391 0.000149331 63 1 0.000157964 0.000177780 -0.000131647 64 1 -0.000193694 -0.000381545 0.000304900 65 6 0.001325283 0.000348416 -0.000592477 66 6 -0.000974832 -0.001514503 0.000934649 67 6 -0.000717898 -0.000163252 0.000310556 68 6 0.000640421 -0.001435618 0.000130180 69 6 -0.001803803 -0.000344479 0.001113933 70 1 -0.000198253 0.000030771 0.000291439 71 1 0.000310838 -0.000009667 -0.000567952 72 1 0.000391081 0.000144550 0.000126205 73 1 0.000051795 0.000424945 -0.000448366 74 1 0.000397789 0.000147987 -0.000214846 75 8 -0.000687931 0.002098036 -0.000086741 76 8 0.000510529 0.000337609 0.000120025 77 1 -0.000617030 -0.000069432 -0.000408191 78 8 -0.000354946 0.000572664 0.000439441 79 1 0.000132735 -0.000532104 -0.000452831 80 8 0.000809128 0.000433014 -0.000898656 81 1 -0.000179660 -0.000710036 0.000784648 82 6 0.003707338 -0.000889896 0.000250890 83 8 -0.000530594 -0.000999809 0.000289674 84 8 -0.001645314 0.001530786 -0.000656813 85 6 -0.000381674 0.000186483 0.000168074 86 1 -0.000062989 -0.000178238 0.000085548 87 1 0.000089755 0.000160573 -0.000017083 88 1 -0.000075361 -0.000029123 -0.000098013 89 6 -0.000718335 0.000808817 0.000709837 90 1 0.000105994 -0.000224184 -0.000095453 91 1 0.000041692 -0.000088340 -0.000007917 92 1 -0.000064523 0.000029717 -0.000320180 93 19 0.000905511 -0.003127828 0.002920404 ------------------------------------------------------------------- Cartesian Forces: Max 0.008575803 RMS 0.001553035 Leave Link 716 at Thu Oct 23 15:00:05 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 0.011984039 RMS 0.002064801 Search for a local minimum. Step number 32 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20648D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 32 31 DE= 7.89D-04 DEPred=-3.27D-03 R=-2.41D-01 Trust test=-2.41D-01 RLast= 4.38D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 ITU= 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59515. Iteration 1 RMS(Cart)= 0.06954436 RMS(Int)= 0.00044267 Iteration 2 RMS(Cart)= 0.00187613 RMS(Int)= 0.00002850 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002850 ITry= 1 IFail=0 DXMaxC= 4.33D-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 2.53200 0.00479 0.00103 0.00000 0.00102 2.53301 R2 2.56736 -0.00297 0.00429 0.00000 0.00430 2.57165 R3 2.83874 0.00567 0.00314 0.00000 0.00314 2.84188 R4 2.90018 -0.00362 -0.00232 0.00000 -0.00231 2.89787 R5 2.06256 0.00006 -0.00096 0.00000 -0.00096 2.06160 R6 2.73209 0.00043 0.00356 0.00000 0.00357 2.73566 R7 2.64185 -0.00573 -0.00100 0.00000 -0.00100 2.64085 R8 2.89093 0.00071 0.00004 0.00000 0.00005 2.89098 R9 2.07428 0.00068 0.00073 0.00000 0.00073 2.07501 R10 2.66938 0.00126 0.00113 0.00000 0.00113 2.67051 R11 2.85541 0.00230 -0.00039 0.00000 -0.00040 2.85500 R12 2.07379 0.00026 0.00069 0.00000 0.00069 2.07449 R13 2.70234 -0.00019 -0.00100 0.00000 -0.00100 2.70134 R14 2.04938 -0.00222 -0.00096 0.00000 -0.00096 2.04841 R15 2.72467 -0.00605 0.00237 0.00000 0.00237 2.72703 R16 1.83424 0.00059 0.00064 0.00000 0.00064 1.83487 R17 1.83373 -0.00050 -0.00075 0.00000 -0.00075 1.83298 R18 2.51743 0.00525 0.00095 0.00000 0.00095 2.51838 R19 2.30620 0.00379 0.00114 0.00000 0.00114 2.30734 R20 2.72713 -0.00082 -0.00520 0.00000 -0.00520 2.72193 R21 2.06026 0.00004 0.00180 0.00000 0.00180 2.06206 R22 2.06151 -0.00024 -0.00065 0.00000 -0.00065 2.06086 R23 2.06460 0.00030 0.00036 0.00000 0.00036 2.06496 R24 2.94428 -0.00220 -0.00801 0.00000 -0.00799 2.93629 R25 2.06824 0.00056 0.00158 0.00000 0.00158 2.06982 R26 2.68710 -0.00013 -0.00403 0.00000 -0.00401 2.68309 R27 2.89701 0.00071 0.00411 0.00000 0.00411 2.90113 R28 2.91322 -0.00116 0.00462 0.00000 0.00460 2.91782 R29 2.06515 0.00162 -0.00223 0.00000 -0.00223 2.06293 R30 2.69605 0.00298 0.00329 0.00000 0.00329 2.69934 R31 2.65323 -0.00482 -0.00171 0.00000 -0.00171 2.65152 R32 2.90891 -0.00024 0.00427 0.00000 0.00426 2.91316 R33 2.07398 0.00083 0.00324 0.00000 0.00324 2.07722 R34 2.67757 -0.00131 -0.00631 0.00000 -0.00631 2.67126 R35 2.88891 -0.00009 0.00252 0.00000 0.00251 2.89142 R36 2.07839 0.00076 0.00146 0.00000 0.00146 2.07985 R37 2.67904 -0.00069 0.00082 0.00000 0.00082 2.67986 R38 2.06513 0.00076 0.00083 0.00000 0.00083 2.06596 R39 5.37940 -0.00129 0.00512 0.00000 0.00512 5.38452 R40 2.72283 -0.00086 -0.00086 0.00000 -0.00086 2.72197 R41 1.85266 0.00038 0.00139 0.00000 0.00139 1.85405 R42 1.83739 -0.00061 -0.00096 0.00000 -0.00096 1.83643 R43 2.51209 0.00145 0.00075 0.00000 0.00075 2.51284 R44 2.29703 0.00366 0.00238 0.00000 0.00238 2.29940 R45 2.73244 0.00072 0.00062 0.00000 0.00062 2.73306 R46 2.90605 0.00339 0.00200 0.00000 0.00201 2.90805 R47 2.07354 0.00064 0.00142 0.00000 0.00142 2.07496 R48 2.69587 0.00049 0.00161 0.00000 0.00160 2.69747 R49 2.88575 -0.00104 -0.00223 0.00000 -0.00223 2.88351 R50 2.88735 0.00207 0.00360 0.00000 0.00360 2.89095 R51 2.07219 -0.00041 -0.00140 0.00000 -0.00140 2.07079 R52 2.72427 -0.00026 0.00265 0.00000 0.00264 2.72691 R53 2.63305 0.00240 0.00187 0.00000 0.00187 2.63491 R54 2.92463 0.00292 0.00563 0.00000 0.00563 2.93026 R55 2.07862 0.00023 0.00058 0.00000 0.00058 2.07920 R56 2.68080 -0.00052 -0.00102 0.00000 -0.00102 2.67978 R57 2.92107 -0.00462 -0.00083 0.00000 -0.00082 2.92025 R58 2.07221 0.00082 0.00077 0.00000 0.00077 2.07298 R59 2.69966 0.00014 -0.00095 0.00000 -0.00095 2.69871 R60 2.05840 0.00050 0.00007 0.00000 0.00007 2.05847 R61 2.72102 0.00026 0.00202 0.00000 0.00202 2.72305 R62 1.84062 -0.00077 -0.00075 0.00000 -0.00075 1.83987 R63 1.83521 -0.00056 -0.00055 0.00000 -0.00055 1.83466 R64 2.55302 0.00073 -0.00011 0.00000 -0.00011 2.55291 R65 2.27882 0.00103 0.00099 0.00000 0.00099 2.27981 R66 2.73611 0.00039 -0.00062 0.00000 -0.00062 2.73549 R67 2.06196 -0.00029 -0.00064 0.00000 -0.00064 2.06132 R68 2.06418 -0.00014 0.00041 0.00000 0.00041 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0.01824 1.34559 D187 -2.87043 -0.00029 0.01461 0.00000 0.01461 -2.85582 D188 -3.04482 -0.00028 0.00626 0.00000 0.00627 -3.03856 D189 1.12281 0.00039 0.00980 0.00000 0.00980 1.13261 D190 -0.99092 0.00029 0.00798 0.00000 0.00798 -0.98294 D191 1.13171 -0.00003 0.00423 0.00000 0.00423 1.13594 D192 -0.98384 0.00064 0.00777 0.00000 0.00777 -0.97608 D193 -3.09758 0.00053 0.00595 0.00000 0.00595 -3.09163 D194 -1.00119 -0.00112 -0.00406 0.00000 -0.00407 -1.00526 D195 -3.11674 -0.00045 -0.00053 0.00000 -0.00053 -3.11728 D196 1.05271 -0.00056 -0.00235 0.00000 -0.00235 1.05035 D197 1.03537 -0.00009 -0.00976 0.00000 -0.00975 1.02562 D198 -1.05393 -0.00007 -0.00871 0.00000 -0.00871 -1.06264 D199 -3.10162 -0.00121 -0.00867 0.00000 -0.00868 -3.11030 D200 2.57178 0.00073 -0.02410 0.00000 -0.02409 2.54768 D201 -0.60814 0.00058 -0.01690 0.00000 -0.01688 -0.62502 D202 -1.65608 -0.00014 -0.03366 0.00000 -0.03368 -1.68976 D203 1.44719 -0.00029 -0.02646 0.00000 -0.02646 1.42073 D204 0.42179 0.00063 -0.03005 0.00000 -0.03006 0.39173 D205 -2.75813 0.00048 -0.02285 0.00000 -0.02284 -2.78097 D206 2.96465 0.00014 0.00246 0.00000 0.00246 2.96711 D207 0.91119 -0.00008 -0.00064 0.00000 -0.00064 0.91055 D208 -1.11616 -0.00017 -0.00118 0.00000 -0.00118 -1.11734 D209 0.93142 0.00030 0.00115 0.00000 0.00115 0.93257 D210 -1.12205 0.00007 -0.00194 0.00000 -0.00194 -1.12399 D211 3.13379 -0.00001 -0.00249 0.00000 -0.00249 3.13131 D212 -1.21657 0.00004 0.00242 0.00000 0.00242 -1.21415 D213 3.01315 -0.00019 -0.00068 0.00000 -0.00068 3.01247 D214 0.98581 -0.00027 -0.00122 0.00000 -0.00122 0.98458 D215 -1.01249 -0.00035 0.00474 0.00000 0.00473 -1.00775 D216 -3.10352 -0.00017 0.00329 0.00000 0.00329 -3.10023 D217 1.07068 -0.00033 0.00402 0.00000 0.00402 1.07470 D218 -2.89349 -0.00003 0.00403 0.00000 0.00403 -2.88946 D219 -0.80191 -0.00020 0.00448 0.00000 0.00448 -0.79743 D220 1.24021 -0.00003 0.00382 0.00000 0.00382 1.24402 D221 -0.89435 -0.00040 -0.00629 0.00000 -0.00630 -0.90065 D222 1.17131 -0.00006 -0.00631 0.00000 -0.00631 1.16500 D223 -3.07324 0.00006 -0.00881 0.00000 -0.00881 -3.08205 D224 1.15349 -0.00028 -0.00442 0.00000 -0.00442 1.14907 D225 -3.06404 0.00006 -0.00444 0.00000 -0.00443 -3.06847 D226 -1.02540 0.00017 -0.00693 0.00000 -0.00693 -1.03233 D227 -3.07134 -0.00021 -0.00281 0.00000 -0.00281 -3.07415 D228 -1.00568 0.00013 -0.00283 0.00000 -0.00283 -1.00851 D229 1.03295 0.00025 -0.00532 0.00000 -0.00532 1.02763 D230 -0.84709 0.00033 0.00010 0.00000 0.00010 -0.84700 D231 1.32331 -0.00014 -0.00536 0.00000 -0.00536 1.31795 D232 -2.88571 0.00014 -0.00158 0.00000 -0.00158 -2.88729 D233 -1.14293 -0.00036 0.00213 0.00000 0.00213 -1.14080 D234 0.92761 -0.00014 0.00139 0.00000 0.00139 0.92900 D235 3.02665 0.00008 0.00376 0.00000 0.00376 3.03042 D236 3.06076 -0.00018 0.00469 0.00000 0.00469 3.06545 D237 -1.15188 0.00004 0.00394 0.00000 0.00394 -1.14794 D238 0.94716 0.00026 0.00632 0.00000 0.00632 0.95348 D239 1.04433 -0.00053 0.00524 0.00000 0.00524 1.04957 D240 3.11487 -0.00030 0.00450 0.00000 0.00450 3.11937 D241 -1.06927 -0.00009 0.00688 0.00000 0.00688 -1.06239 D242 0.96687 0.00075 0.01160 0.00000 0.01160 0.97846 D243 -1.19719 0.00046 0.00765 0.00000 0.00765 -1.18954 D244 3.04382 0.00024 0.00743 0.00000 0.00743 3.05125 D245 3.11253 -0.00045 -0.00363 0.00000 -0.00365 3.10888 D246 0.00992 -0.00016 -0.01070 0.00000 -0.01068 -0.00075 D247 1.07068 -0.00002 -0.00038 0.00000 -0.00038 1.07030 D248 -3.12819 0.00002 0.00051 0.00000 0.00051 -3.12769 D249 -1.03903 0.00000 0.00049 0.00000 0.00049 -1.03854 Item Value Threshold Converged? Maximum Force 0.011984 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 0.432601 0.001800 NO RMS Displacement 0.069802 0.001200 NO Predicted change in Energy=-6.723740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:00:05 2014, MaxMem= 1048576000 cpu: 1.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.204050 -0.578550 2.053838 2 6 0 -4.482243 -0.666293 -0.020409 3 6 0 -5.643501 -0.104776 0.808905 4 6 0 -5.666791 -0.743219 2.198961 5 6 0 -4.294930 -0.669044 2.827464 6 1 0 -6.576429 -0.363754 0.290939 7 1 0 -6.378009 -0.174351 2.811874 8 1 0 -4.205351 -0.651901 3.907595 9 1 0 -4.635669 -1.716825 -0.271443 10 8 0 -3.226767 -0.565350 0.693232 11 8 0 -4.342659 0.143080 -1.151063 12 8 0 -5.504607 1.290034 0.988552 13 1 0 -5.353289 1.663082 0.104966 14 8 0 -6.110707 -2.087790 2.002746 15 1 0 -6.266544 -2.492044 2.870579 16 6 0 -1.801199 -0.292855 2.514245 17 8 0 -1.312186 -0.819564 3.636498 18 8 0 -1.074730 0.420498 1.840307 19 6 0 -1.970485 -1.842816 4.407407 20 1 0 -2.605470 -2.472124 3.781732 21 1 0 -1.167005 -2.432799 4.849744 22 1 0 -2.562157 -1.383738 5.203165 23 6 0 -2.834272 0.728242 -2.967727 24 6 0 -1.321209 -0.679376 -1.716325 25 6 0 -2.069144 -1.997853 -2.010058 26 6 0 -3.403170 -1.675986 -2.712371 27 6 0 -3.927952 -0.258694 -2.473594 28 1 0 -2.951570 0.829575 -4.052005 29 1 0 -2.285270 -2.458503 -1.035701 30 1 0 -3.165915 -1.700178 -3.786831 31 1 0 -4.811768 -0.122922 -3.102598 32 1 0 -1.724243 -0.322682 -0.766566 33 8 0 -1.502452 0.284627 -2.754715 34 8 0 0.055285 -0.787078 -1.466483 35 8 0 -1.398711 -2.903204 -2.863897 36 1 0 -0.614534 -3.248185 -2.385723 37 8 0 -4.432332 -2.603814 -2.410667 38 1 0 -4.142427 -3.473324 -2.733625 39 6 0 -3.026642 2.121597 -2.352564 40 8 0 -4.152142 2.679165 -2.789104 41 8 0 -2.248234 2.648230 -1.579701 42 6 0 1.943272 0.076812 -2.654901 43 6 0 2.670727 -0.566150 -0.407731 44 6 0 2.974474 -1.899185 -1.094112 45 6 0 1.855072 -2.318766 -2.081700 46 6 0 0.984085 -1.118556 -2.516350 47 1 0 2.804423 -0.246261 -3.254651 48 1 0 3.052580 -2.651278 -0.294839 49 1 0 2.371624 -2.691810 -2.974652 50 1 0 0.463635 -1.318600 -3.452126 51 1 0 1.813217 -0.687644 0.263632 52 8 0 2.378966 0.480791 -1.356994 53 8 0 3.800862 -0.179622 0.311690 54 8 0 4.172639 -1.812601 -1.847671 55 1 0 4.838575 -1.386483 -1.279447 56 8 0 1.009198 -3.329164 -1.531206 57 1 0 1.508807 -4.161131 -1.503063 58 6 0 1.330837 1.250882 -3.413070 59 8 0 1.279362 2.389153 -2.687309 60 8 0 1.002397 1.156389 -4.570074 61 6 0 0.840276 3.567440 -3.404431 62 1 0 1.321928 3.613349 -4.382060 63 1 0 -0.244873 3.539250 -3.528059 64 1 0 1.135622 4.414026 -2.784322 65 6 0 4.757178 0.063748 2.491770 66 6 0 6.029837 1.979336 1.888198 67 6 0 4.923106 2.522871 0.963935 68 6 0 3.549740 1.998824 1.426317 69 6 0 3.592414 0.467124 1.582389 70 1 0 4.556267 0.463416 3.497959 71 1 0 5.115109 2.142932 -0.044785 72 1 0 3.312037 2.432238 2.403575 73 1 0 2.655355 0.101532 2.018279 74 1 0 7.016649 2.197325 1.469092 75 8 0 5.993493 0.569444 2.007591 76 8 0 5.847177 2.628143 3.132645 77 1 0 6.643838 2.497795 3.672120 78 8 0 4.985075 3.928548 0.882340 79 1 0 5.050175 4.256607 1.796322 80 8 0 2.493632 2.406493 0.561439 81 1 0 2.724093 2.102487 -0.338478 82 6 0 4.831878 -1.458147 2.627484 83 8 0 6.084469 -1.898558 2.738436 84 8 0 3.841723 -2.161692 2.662567 85 6 0 6.235814 -3.323118 2.912941 86 1 0 5.828900 -3.854869 2.049479 87 1 0 7.308647 -3.490680 2.998066 88 1 0 5.717800 -3.652029 3.816836 89 6 0 -4.459597 4.002090 -2.292066 90 1 0 -3.689793 4.709764 -2.607805 91 1 0 -5.421663 4.258388 -2.732738 92 1 0 -4.521320 3.992517 -1.201077 93 19 0 -0.106325 1.918213 -0.074023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749064 0.0364544 0.0332600 Leave Link 202 at Thu Oct 23 15:00:05 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9290.8826450101 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= 93 NActive= 93 NUniq= 93 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 Oct 23 15:00:05 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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 817 817 817 821 821 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:00:08 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 15:00:09 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.000002 -0.001852 -0.000518 Rot= 1.000000 -0.000341 -0.000205 -0.000141 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000246 0.003259 0.000629 Rot= 1.000000 0.000487 0.000290 0.000196 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.05D-01 Max alpha theta= 3.031 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 15:00:13 2014, MaxMem= 1048576000 cpu: 33.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.09921228641 DIIS: error= 7.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09921228641 IErMin= 1 ErrMin= 7.15D-05 ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 120.892 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=6.48D-04 OVMax= 7.48D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.81D-06 CP: 1.00D+00 E= -3496.09921585214 Delta-E= -0.000003565723 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09921585214 IErMin= 2 ErrMin= 6.94D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-06 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D+00 0.541D+00 Coeff: 0.459D+00 0.541D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=5.66D-04 DE=-3.57D-06 OVMax= 5.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.93D-06 CP: 1.00D+00 7.43D-01 E= -3496.09922018881 Delta-E= -0.000004336676 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09922018881 IErMin= 3 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 7.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02 0.333D+00 0.665D+00 Coeff: 0.232D-02 0.333D+00 0.665D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=2.03D-04 DE=-4.34D-06 OVMax= 1.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 8.45D-01 6.72D-01 E= -3496.09922156027 Delta-E= -0.000001371454 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09922156027 IErMin= 4 ErrMin= 8.32D-06 ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-02 0.193D+00 0.409D+00 0.407D+00 Coeff: -0.901D-02 0.193D+00 0.409D+00 0.407D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=5.46D-05 DE=-1.37D-06 OVMax= 7.00D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 8.46D-01 6.94D-01 4.69D-01 E= -3496.09922164749 Delta-E= -0.000000087224 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09922164749 IErMin= 5 ErrMin= 3.08D-06 ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-09 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.742D-01 0.162D+00 0.244D+00 0.525D+00 Coeff: -0.571D-02 0.742D-01 0.162D+00 0.244D+00 0.525D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.38D-05 DE=-8.72D-08 OVMax= 1.92D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.79D-08 CP: 1.00D+00 8.47D-01 6.94D-01 5.19D-01 6.15D-01 E= -3496.09922165348 Delta-E= -0.000000005994 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09922165348 IErMin= 6 ErrMin= 5.98D-07 ErrMax= 5.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-10 BMatP= 8.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.157D-01 0.355D-01 0.793D-01 0.281D+00 0.590D+00 Coeff: -0.177D-02 0.157D-01 0.355D-01 0.793D-01 0.281D+00 0.590D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=3.38D-06 DE=-5.99D-09 OVMax= 3.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 8.47D-01 6.94D-01 5.26D-01 6.84D-01 CP: 7.13D-01 E= -3496.09922165409 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09922165409 IErMin= 7 ErrMin= 9.23D-08 ErrMax= 9.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 7.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03 0.497D-03 0.160D-02 0.143D-01 0.813D-01 0.267D+00 Coeff-Com: 0.636D+00 Coeff: -0.279D-03 0.497D-03 0.160D-02 0.143D-01 0.813D-01 0.267D+00 Coeff: 0.636D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=9.89D-09 MaxDP=1.03D-06 DE=-6.04D-10 OVMax= 1.76D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.88D-09 CP: 1.00D+00 8.47D-01 6.94D-01 5.27D-01 6.88D-01 CP: 7.49D-01 7.22D-01 E= -3496.09922165395 Delta-E= 0.000000000140 Rises=F Damp=F DIIS: error= 9.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.09922165409 IErMin= 7 ErrMin= 9.23D-08 ErrMax= 9.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 4.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-05-0.146D-02-0.300D-02 0.155D-03 0.198D-01 0.105D+00 Coeff-Com: 0.424D+00 0.456D+00 Coeff: 0.760D-05-0.146D-02-0.300D-02 0.155D-03 0.198D-01 0.105D+00 Coeff: 0.424D+00 0.456D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.42D-09 MaxDP=5.66D-07 DE= 1.40D-10 OVMax= 9.02D-07 SCF Done: E(RB3LYP) = -3496.09922165 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0075 KE= 3.470077911141D+03 PE=-2.675423246770D+04 EE= 1.049717268989D+04 Leave Link 502 at Thu Oct 23 15:03:58 2014, MaxMem= 1048576000 cpu: 1792.4 (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 Oct 23 15:03:58 2014, MaxMem= 1048576000 cpu: 5.2 (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 Oct 23 15:03:58 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 Oct 23 15:05:28 2014, MaxMem= 1048576000 cpu: 715.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-7.25792720D-01-2.92470816D-01 1.51396150D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001158008 0.002315217 -0.001250571 2 6 0.001108143 -0.003171305 -0.001272493 3 6 0.000899613 0.000256391 -0.000757087 4 6 -0.000119075 0.000426899 0.000523950 5 6 -0.002318301 -0.000963830 0.000073732 6 1 -0.000321644 -0.000077707 -0.000209675 7 1 -0.000438361 0.000017937 -0.000377633 8 1 -0.000592472 0.000881343 -0.001153012 9 1 -0.001087084 0.000034493 -0.000884852 10 8 -0.000014211 -0.000408621 0.001172285 11 8 -0.000300016 0.002852672 0.001154426 12 8 -0.000215518 0.000544632 0.000048932 13 1 0.000073599 -0.000169959 -0.000270584 14 8 0.000428294 -0.000033797 0.000464006 15 1 0.000104846 -0.000128694 -0.000199378 16 6 0.000815219 -0.003641358 -0.002682082 17 8 -0.001522181 0.001126141 0.001545339 18 8 0.000642164 0.001405111 0.001756962 19 6 0.001499756 -0.001423311 0.000905359 20 1 0.000833178 -0.000300191 0.000081471 21 1 0.000054286 0.000072810 -0.000073175 22 1 0.000222139 0.000179197 0.000446320 23 6 0.000511234 0.000056844 -0.000114460 24 6 0.000506111 -0.003124103 0.002252096 25 6 0.000619685 0.000482162 -0.001239533 26 6 -0.001362711 -0.000987698 0.002290541 27 6 -0.001731012 -0.000469078 -0.000701617 28 1 0.000173529 0.000170187 -0.000317147 29 1 0.000944461 -0.000649473 -0.000056373 30 1 -0.000331054 0.000098436 -0.000357876 31 1 -0.000170057 -0.000323768 -0.000280237 32 1 0.000420042 0.003932554 -0.001974579 33 8 -0.000338473 -0.000092222 0.000257429 34 8 -0.002274906 -0.002072001 0.000225633 35 8 0.000729468 -0.000098960 0.000510110 36 1 -0.000724759 -0.000506586 0.000418522 37 8 0.000670313 0.000284609 -0.000398556 38 1 0.000306367 0.000234868 0.000373246 39 6 0.000202524 -0.002857010 0.001403679 40 8 -0.000265332 0.000648230 -0.000644343 41 8 0.001145212 0.001322467 0.000491788 42 6 0.000268177 -0.000676844 -0.000015032 43 6 -0.000196607 0.000063672 0.000224475 44 6 0.000094839 -0.000111372 -0.000438519 45 6 -0.000374612 0.000054556 0.000384186 46 6 -0.000574456 0.001244322 0.000745335 47 1 0.000311714 0.000759543 -0.000265901 48 1 0.000271633 -0.000246642 -0.000116903 49 1 -0.000580122 0.000003916 -0.000933025 50 1 -0.000155490 -0.000315332 -0.000292952 51 1 -0.000416385 0.000883108 -0.000488615 52 8 0.000639941 -0.000501580 0.000737192 53 8 0.001189076 0.001160521 0.000427604 54 8 0.000343510 0.000387216 0.000410010 55 1 -0.000396920 -0.000117416 -0.000029736 56 8 -0.001620229 0.001066245 -0.000802705 57 1 -0.000327811 0.000138789 0.000133774 58 6 0.003017058 0.000629887 -0.000451316 59 8 -0.000960821 -0.000098381 0.001103554 60 8 -0.001218187 -0.000183269 0.000124532 61 6 -0.000406049 -0.000029510 -0.000784688 62 1 0.000011989 0.000045942 0.000083603 63 1 0.000121618 -0.000004530 -0.000036102 64 1 -0.000023451 -0.000162831 0.000108805 65 6 -0.000259203 0.000054029 0.000350920 66 6 -0.000777214 -0.000566920 0.000897324 67 6 -0.000047744 -0.000173741 0.000403192 68 6 0.000063740 -0.000212141 0.001060655 69 6 -0.000418708 -0.000467348 0.000770488 70 1 -0.000080288 0.000181168 -0.000103395 71 1 0.000197508 -0.000062196 -0.000307269 72 1 0.000339848 -0.000025366 0.000154062 73 1 0.000059254 0.000199031 -0.000154332 74 1 0.000160686 0.000134883 -0.000131991 75 8 0.000465148 0.000933862 -0.000866781 76 8 0.000151128 0.000534092 -0.000247071 77 1 -0.000259717 -0.000167688 -0.000238344 78 8 -0.000281956 0.000321872 0.000222676 79 1 0.000159095 -0.000318506 -0.000177181 80 8 0.001399236 -0.000036343 -0.000595867 81 1 -0.000592412 -0.000103571 -0.000381818 82 6 0.000395811 -0.000978184 -0.001068485 83 8 0.000543631 -0.000778989 0.000622812 84 8 -0.000206416 0.001166584 -0.000079673 85 6 -0.000352918 0.000369463 0.000096311 86 1 -0.000041241 -0.000087603 0.000020247 87 1 0.000055773 0.000095305 -0.000007541 88 1 -0.000025779 -0.000060516 -0.000037520 89 6 -0.000280496 0.000505505 0.000188966 90 1 0.000005782 -0.000099392 0.000002848 91 1 0.000034645 0.000013651 -0.000052584 92 1 0.000019066 -0.000044185 -0.000130152 93 19 0.000614298 -0.000160290 -0.001218642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003932554 RMS 0.000869936 Leave Link 716 at Thu Oct 23 15:05:28 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 0.009964868 RMS 0.001185539 Search for a local minimum. Step number 33 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11855D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 32 31 33 ITU= 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 ITU= 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00255 0.00311 0.00354 0.00407 Eigenvalues --- 0.00418 0.00505 0.00529 0.00589 0.00684 Eigenvalues --- 0.00786 0.00824 0.00886 0.00942 0.01048 Eigenvalues --- 0.01185 0.01250 0.01325 0.01419 0.01438 Eigenvalues --- 0.01485 0.01495 0.01500 0.01510 0.01516 Eigenvalues --- 0.01537 0.01560 0.01575 0.01609 0.01642 Eigenvalues --- 0.01694 0.01709 0.01763 0.01853 0.01992 Eigenvalues --- 0.02148 0.02179 0.02218 0.02229 0.02259 Eigenvalues --- 0.02515 0.02685 0.02790 0.03044 0.03160 Eigenvalues --- 0.03330 0.03430 0.03536 0.03708 0.03974 Eigenvalues --- 0.04124 0.04335 0.04385 0.04456 0.04500 Eigenvalues --- 0.04609 0.04623 0.04630 0.04848 0.04856 Eigenvalues --- 0.04923 0.05013 0.05024 0.05103 0.05241 Eigenvalues --- 0.05288 0.05365 0.05446 0.05520 0.05603 Eigenvalues --- 0.05641 0.05861 0.05901 0.06000 0.06148 Eigenvalues --- 0.06205 0.06277 0.06529 0.06600 0.06733 Eigenvalues --- 0.06830 0.06905 0.07014 0.07040 0.07134 Eigenvalues --- 0.07178 0.07206 0.07236 0.07366 0.07660 Eigenvalues --- 0.07771 0.08049 0.08276 0.08397 0.08900 Eigenvalues --- 0.09198 0.09674 0.09702 0.09766 0.10279 Eigenvalues --- 0.10335 0.10340 0.10363 0.10478 0.10751 Eigenvalues --- 0.10782 0.10789 0.10821 0.11015 0.11340 Eigenvalues --- 0.11950 0.12044 0.12538 0.13482 0.13898 Eigenvalues --- 0.14717 0.14930 0.15474 0.15675 0.15711 Eigenvalues --- 0.15822 0.15903 0.15981 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16009 0.16012 0.16016 Eigenvalues --- 0.16027 0.16051 0.16097 0.16121 0.16412 Eigenvalues --- 0.16720 0.16974 0.17286 0.17526 0.17704 Eigenvalues --- 0.18434 0.18593 0.19120 0.19440 0.19583 Eigenvalues --- 0.19652 0.19869 0.20023 0.20149 0.20428 Eigenvalues --- 0.21136 0.22383 0.23167 0.23309 0.23906 Eigenvalues --- 0.24017 0.24605 0.24738 0.24907 0.24913 Eigenvalues --- 0.24971 0.24994 0.25000 0.25030 0.25056 Eigenvalues --- 0.25220 0.25329 0.25530 0.25702 0.26041 Eigenvalues --- 0.26174 0.26283 0.26361 0.26549 0.26628 Eigenvalues --- 0.26710 0.27210 0.27295 0.27591 0.29073 Eigenvalues --- 0.29228 0.29447 0.30270 0.30844 0.30960 Eigenvalues --- 0.31141 0.31287 0.31458 0.31502 0.31556 Eigenvalues --- 0.31587 0.31616 0.31689 0.31732 0.31839 Eigenvalues --- 0.31912 0.31923 0.31945 0.31992 0.32091 Eigenvalues --- 0.32222 0.32251 0.33393 0.33504 0.33678 Eigenvalues --- 0.33989 0.34221 0.34226 0.34238 0.34241 Eigenvalues --- 0.34243 0.34341 0.34395 0.34427 0.34452 Eigenvalues --- 0.34464 0.38426 0.38873 0.39146 0.39667 Eigenvalues --- 0.40299 0.40473 0.40772 0.41349 0.41722 Eigenvalues --- 0.42246 0.42460 0.42790 0.42929 0.43227 Eigenvalues --- 0.43296 0.43384 0.43626 0.43845 0.44045 Eigenvalues --- 0.44153 0.44354 0.44673 0.44967 0.45065 Eigenvalues --- 0.45642 0.45802 0.46817 0.48238 0.50963 Eigenvalues --- 0.52356 0.53012 0.53834 0.55345 0.56441 Eigenvalues --- 0.56863 0.57600 0.57744 0.57987 0.58073 Eigenvalues --- 0.58117 0.58174 0.58230 0.59392 0.64794 Eigenvalues --- 0.73056 0.80424 0.95990 0.97371 0.98759 Eigenvalues --- 0.99177 2.45457 5.67739 RFO step: Lambda=-3.09984208D-03 EMin= 1.47874925D-03 Quartic linear search produced a step of -0.00458. Iteration 1 RMS(Cart)= 0.09644890 RMS(Int)= 0.00189924 Iteration 2 RMS(Cart)= 0.00376424 RMS(Int)= 0.00008294 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00008285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008285 ITry= 1 IFail=0 DXMaxC= 6.36D-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 2.53301 0.00202 0.00000 0.00196 0.00198 2.53499 R2 2.57165 0.00086 0.00001 -0.00396 -0.00395 2.56770 R3 2.84188 0.00249 0.00001 0.00433 0.00434 2.84621 R4 2.89787 -0.00107 -0.00001 -0.00058 -0.00061 2.89726 R5 2.06160 0.00032 0.00000 0.00213 0.00213 2.06373 R6 2.73566 0.00207 0.00001 -0.00037 -0.00038 2.73528 R7 2.64085 -0.00002 0.00000 -0.00080 -0.00080 2.64005 R8 2.89098 -0.00043 0.00000 0.00055 0.00055 2.89153 R9 2.07501 0.00039 0.00000 0.00090 0.00091 2.07592 R10 2.67051 0.00033 0.00000 -0.00098 -0.00097 2.66954 R11 2.85500 -0.00095 0.00000 -0.00041 -0.00039 2.85461 R12 2.07449 0.00008 0.00000 0.00002 0.00002 2.07451 R13 2.70134 -0.00004 0.00000 0.00036 0.00036 2.70170 R14 2.04841 -0.00118 0.00000 -0.00135 -0.00135 2.04707 R15 2.72703 -0.00120 0.00001 -0.00592 -0.00591 2.72112 R16 1.83487 0.00019 0.00000 -0.00093 -0.00093 1.83394 R17 1.83298 -0.00014 0.00000 -0.00010 -0.00010 1.83288 R18 2.51838 0.00299 0.00000 0.00320 0.00321 2.52159 R19 2.30734 0.00023 0.00000 0.00061 0.00061 2.30795 R20 2.72193 0.00059 -0.00002 0.00548 0.00546 2.72739 R21 2.06206 -0.00036 0.00001 -0.00209 -0.00208 2.05998 R22 2.06086 -0.00003 0.00000 0.00069 0.00069 2.06155 R23 2.06496 0.00028 0.00000 0.00025 0.00025 2.06521 R24 2.93629 0.00105 -0.00003 0.01111 0.01104 2.94733 R25 2.06982 0.00031 0.00000 -0.00026 -0.00025 2.06957 R26 2.68309 -0.00124 -0.00001 -0.00017 -0.00028 2.68281 R27 2.90113 -0.00004 0.00001 -0.00339 -0.00337 2.89775 R28 2.91782 0.00084 0.00001 -0.00080 -0.00076 2.91705 R29 2.06293 -0.00193 -0.00001 0.00010 0.00009 2.06302 R30 2.69934 -0.00165 0.00001 -0.00695 -0.00697 2.69236 R31 2.65152 -0.00266 -0.00001 -0.00136 -0.00137 2.65015 R32 2.91316 0.00070 0.00001 -0.00490 -0.00480 2.90836 R33 2.07722 0.00003 0.00001 -0.00215 -0.00214 2.07509 R34 2.67126 -0.00017 -0.00002 0.00352 0.00350 2.67476 R35 2.89142 -0.00032 0.00001 -0.00314 -0.00307 2.88835 R36 2.07985 0.00028 0.00000 0.00022 0.00022 2.08007 R37 2.67986 -0.00106 0.00000 -0.00358 -0.00357 2.67628 R38 2.06596 0.00026 0.00000 0.00049 0.00050 2.06645 R39 5.38452 -0.00007 0.00002 -0.03560 -0.03558 5.34894 R40 2.72197 -0.00111 0.00000 -0.00029 -0.00030 2.72168 R41 1.85405 -0.00020 0.00000 -0.00212 -0.00211 1.85193 R42 1.83643 -0.00025 0.00000 -0.00002 -0.00002 1.83641 R43 2.51284 0.00105 0.00000 0.00163 0.00163 2.51447 R44 2.29940 0.00162 0.00001 -0.00082 -0.00081 2.29859 R45 2.73306 0.00041 0.00000 0.00014 0.00014 2.73320 R46 2.90805 0.00202 0.00001 0.00398 0.00400 2.91206 R47 2.07496 0.00017 0.00000 -0.00073 -0.00073 2.07423 R48 2.69747 0.00098 0.00001 -0.00049 -0.00049 2.69698 R49 2.88351 -0.00013 -0.00001 0.00193 0.00192 2.88544 R50 2.89095 0.00111 0.00001 0.00204 0.00207 2.89302 R51 2.07079 -0.00007 0.00000 0.00275 0.00274 2.07353 R52 2.72691 -0.00064 0.00001 -0.00569 -0.00569 2.72122 R53 2.63491 0.00211 0.00001 0.00159 0.00160 2.63651 R54 2.93026 0.00114 0.00002 -0.00120 -0.00119 2.92907 R55 2.07920 0.00010 0.00000 0.00044 0.00044 2.07964 R56 2.67978 -0.00023 0.00000 0.00052 0.00051 2.68029 R57 2.92025 -0.00318 0.00000 -0.00514 -0.00515 2.91510 R58 2.07298 0.00049 0.00000 0.00110 0.00110 2.07408 R59 2.69871 0.00004 0.00000 -0.00051 -0.00051 2.69820 R60 2.05847 0.00039 0.00000 0.00126 0.00126 2.05973 R61 2.72305 0.00001 0.00001 -0.00098 -0.00098 2.72207 R62 1.83987 -0.00034 0.00000 -0.00024 -0.00024 1.83962 R63 1.83466 -0.00029 0.00000 -0.00036 -0.00036 1.83430 R64 2.55291 0.00012 0.00000 -0.00030 -0.00030 2.55260 R65 2.27981 0.00023 0.00000 -0.00059 -0.00059 2.27923 R66 2.73549 0.00028 0.00000 0.00106 0.00106 2.73655 R67 2.06132 -0.00007 0.00000 0.00031 0.00030 2.06163 R68 2.06459 -0.00012 0.00000 -0.00057 -0.00057 2.06402 R69 2.06012 -0.00007 0.00000 0.00018 0.00017 2.06030 R70 2.89465 -0.00035 0.00001 -0.00424 -0.00423 2.89042 R71 2.08086 -0.00002 0.00000 -0.00106 -0.00106 2.07980 R72 2.68490 0.00059 -0.00002 0.00562 0.00560 2.69050 R73 2.89082 0.00027 0.00000 0.00145 0.00145 2.89227 R74 2.91198 -0.00052 0.00001 -0.00344 -0.00343 2.90855 R75 2.06747 0.00022 0.00000 0.00052 0.00052 2.06799 R76 2.67473 -0.00041 -0.00001 0.00056 0.00055 2.67528 R77 2.67445 -0.00025 0.00000 -0.00091 -0.00091 2.67354 R78 2.91199 -0.00043 -0.00001 0.00170 0.00170 2.91369 R79 2.06900 0.00034 0.00000 0.00095 0.00095 2.06995 R80 2.66339 -0.00001 0.00000 -0.00062 -0.00062 2.66277 R81 2.91060 -0.00037 -0.00001 0.00499 0.00497 2.91557 R82 2.06956 0.00005 0.00000 0.00031 0.00031 2.06987 R83 2.69216 -0.00005 0.00000 0.00181 0.00181 2.69397 R84 2.07159 -0.00018 0.00000 0.00119 0.00118 2.07277 R85 1.83478 -0.00032 0.00000 -0.00023 -0.00023 1.83455 R86 1.83918 -0.00026 0.00000 -0.00023 -0.00023 1.83895 R87 1.84709 0.00024 0.00000 0.00098 0.00098 1.84807 R88 2.51785 0.00039 -0.00001 0.00437 0.00436 2.52220 R89 2.29632 -0.00051 0.00001 -0.00205 -0.00204 2.29428 R90 2.72719 -0.00033 0.00000 -0.00148 -0.00147 2.72572 R91 2.06483 0.00005 0.00000 0.00021 0.00021 2.06504 R92 2.05824 0.00004 0.00000 0.00011 0.00011 2.05835 R93 2.06452 0.00000 0.00000 0.00009 0.00009 2.06461 R94 2.06412 -0.00006 0.00000 -0.00015 -0.00015 2.06397 R95 2.05750 -0.00001 0.00000 0.00013 0.00013 2.05764 R96 2.06504 -0.00012 0.00000 0.00008 0.00007 2.06512 A1 2.17016 -0.00175 -0.00003 0.00272 0.00262 2.17278 A2 2.20844 -0.00017 0.00005 -0.01082 -0.01074 2.19770 A3 1.89634 0.00190 -0.00002 0.00780 0.00782 1.90416 A4 1.95039 -0.00026 -0.00001 -0.00101 -0.00101 1.94939 A5 1.94401 0.00045 -0.00003 0.01286 0.01273 1.95674 A6 1.87665 -0.00277 -0.00004 0.00019 0.00014 1.87679 A7 1.87816 0.00025 0.00005 -0.00460 -0.00456 1.87360 A8 1.96664 -0.00014 0.00002 -0.00709 -0.00709 1.95955 A9 1.84609 0.00266 0.00001 0.00011 0.00013 1.84623 A10 1.92848 -0.00008 0.00000 -0.00029 -0.00035 1.92813 A11 1.87751 -0.00003 0.00001 -0.00470 -0.00467 1.87284 A12 1.93449 -0.00011 0.00000 0.00207 0.00209 1.93658 A13 1.89363 -0.00036 -0.00001 0.00265 0.00268 1.89631 A14 1.87328 0.00069 0.00001 0.00093 0.00094 1.87422 A15 1.95655 -0.00012 -0.00001 -0.00059 -0.00062 1.95594 A16 1.92163 0.00036 0.00002 -0.00339 -0.00346 1.91818 A17 1.87645 -0.00037 -0.00001 0.00074 0.00075 1.87720 A18 1.84683 0.00023 0.00000 -0.00002 0.00001 1.84684 A19 1.90772 0.00043 -0.00001 0.00641 0.00642 1.91414 A20 1.96629 -0.00079 -0.00001 -0.00272 -0.00271 1.96358 A21 1.94214 0.00014 0.00000 -0.00122 -0.00122 1.94091 A22 2.09695 0.00114 0.00001 0.00129 0.00124 2.09819 A23 2.10225 -0.00014 0.00002 -0.00509 -0.00505 2.09720 A24 2.08329 -0.00102 -0.00003 0.00377 0.00377 2.08706 A25 2.10212 -0.00008 0.00002 -0.00435 -0.00450 2.09762 A26 2.22551 -0.00996 -0.00005 -0.01265 -0.01270 2.21282 A27 1.85338 -0.00047 0.00001 -0.00851 -0.00850 1.84489 A28 1.89557 0.00032 0.00001 -0.00012 -0.00012 1.89546 A29 2.12354 0.00528 0.00000 0.01547 0.01477 2.13831 A30 2.09097 -0.00089 0.00001 -0.00707 -0.00775 2.08322 A31 2.06848 -0.00434 -0.00001 -0.00712 -0.00784 2.06065 A32 2.16974 0.00859 0.00000 0.02278 0.02278 2.19252 A33 1.94848 0.00019 0.00000 0.00196 0.00195 1.95044 A34 1.83867 -0.00048 -0.00001 0.00241 0.00240 1.84107 A35 1.91640 0.00011 0.00003 -0.00746 -0.00744 1.90897 A36 1.92762 -0.00036 0.00000 -0.00259 -0.00258 1.92504 A37 1.92278 0.00063 0.00001 0.00260 0.00261 1.92539 A38 1.90798 -0.00014 -0.00002 0.00302 0.00300 1.91099 A39 1.87360 -0.00079 0.00000 0.00567 0.00579 1.87939 A40 1.99772 0.00050 0.00001 -0.00762 -0.00801 1.98971 A41 1.93998 0.00121 -0.00001 0.00323 0.00328 1.94325 A42 1.85238 -0.00001 0.00002 -0.00172 -0.00159 1.85079 A43 1.87474 0.00041 0.00001 0.00417 0.00407 1.87881 A44 1.91877 -0.00136 -0.00003 -0.00294 -0.00280 1.91597 A45 1.83971 0.00501 0.00000 0.02317 0.02321 1.86292 A46 1.95684 0.00047 0.00002 -0.00783 -0.00804 1.94880 A47 2.03034 -0.00167 -0.00002 0.01060 0.01069 2.04103 A48 1.94454 -0.00355 -0.00001 -0.02069 -0.02061 1.92392 A49 1.80529 -0.00089 0.00004 -0.01167 -0.01189 1.79340 A50 1.88149 0.00034 -0.00002 0.00453 0.00458 1.88607 A51 1.90452 -0.00022 0.00001 -0.00519 -0.00541 1.89911 A52 1.85924 0.00074 -0.00001 0.00491 0.00499 1.86424 A53 2.01758 -0.00040 0.00003 -0.00110 -0.00110 2.01648 A54 1.89777 0.00034 -0.00001 0.00587 0.00597 1.90374 A55 1.84312 0.00038 0.00002 -0.00617 -0.00612 1.83699 A56 1.93935 -0.00081 -0.00003 0.00194 0.00188 1.94123 A57 2.00326 -0.00071 -0.00001 -0.00136 -0.00147 2.00179 A58 1.82722 -0.00034 0.00000 0.00313 0.00308 1.83030 A59 1.97630 0.00060 0.00002 -0.01088 -0.01073 1.96558 A60 1.82001 0.00068 0.00001 -0.00199 -0.00194 1.81807 A61 1.90068 -0.00010 0.00001 0.00393 0.00389 1.90457 A62 1.92811 -0.00012 -0.00003 0.00850 0.00846 1.93657 A63 1.89323 0.00352 0.00001 -0.00649 -0.00665 1.88659 A64 2.09379 -0.00405 -0.00001 -0.01772 -0.01774 2.07605 A65 1.83422 -0.00004 0.00000 0.01022 0.01026 1.84448 A66 1.87267 0.00009 0.00000 0.00066 0.00037 1.87304 A67 1.88302 -0.00072 0.00000 0.00927 0.00938 1.89239 A68 1.87813 0.00135 0.00000 0.00705 0.00711 1.88525 A69 1.83257 -0.00735 -0.00007 0.00539 0.00532 1.83789 A70 2.02521 -0.00075 0.00001 -0.01086 -0.01163 2.01358 A71 2.11819 -0.00502 -0.00002 -0.00350 -0.00352 2.11467 A72 1.88588 -0.00041 0.00001 -0.00237 -0.00236 1.88352 A73 1.87360 -0.00043 0.00000 -0.00379 -0.00379 1.86981 A74 1.93379 0.00014 0.00001 -0.00137 -0.00137 1.93242 A75 2.17386 0.00040 -0.00001 0.00240 0.00240 2.17625 A76 2.17549 -0.00055 0.00000 -0.00101 -0.00101 2.17448 A77 2.03830 0.00035 0.00000 -0.00001 0.00000 2.03829 A78 1.88543 0.00024 0.00001 -0.00097 -0.00095 1.88447 A79 1.90522 0.00101 0.00001 0.00409 0.00408 1.90929 A80 1.97387 -0.00087 0.00001 -0.00411 -0.00410 1.96977 A81 1.91828 -0.00073 0.00000 -0.00455 -0.00455 1.91373 A82 1.84395 0.00019 -0.00001 -0.00034 -0.00037 1.84359 A83 1.93535 0.00011 -0.00001 0.00536 0.00537 1.94072 A84 1.91096 0.00073 0.00001 0.00138 0.00140 1.91237 A85 1.95756 -0.00028 -0.00001 0.00286 0.00283 1.96039 A86 1.88822 -0.00101 0.00000 -0.00176 -0.00176 1.88646 A87 1.90207 -0.00106 0.00000 -0.00793 -0.00794 1.89413 A88 1.92717 0.00049 -0.00001 0.00873 0.00871 1.93589 A89 1.87776 0.00115 0.00001 -0.00302 -0.00298 1.87478 A90 1.95865 0.00071 0.00001 0.00232 0.00230 1.96095 A91 1.85854 0.00013 0.00001 -0.00076 -0.00076 1.85778 A92 1.93154 -0.00077 -0.00002 0.00025 0.00026 1.93180 A93 1.90599 -0.00002 -0.00001 0.00249 0.00251 1.90849 A94 1.86297 -0.00004 0.00000 0.00140 0.00138 1.86435 A95 1.94742 0.00001 0.00001 -0.00578 -0.00578 1.94164 A96 1.95612 0.00054 -0.00001 0.00296 0.00288 1.95901 A97 1.84473 -0.00041 0.00000 0.00721 0.00725 1.85198 A98 1.95361 0.00204 0.00002 -0.00527 -0.00523 1.94838 A99 1.87609 0.00011 0.00001 -0.00719 -0.00718 1.86891 A100 1.90084 -0.00260 -0.00002 -0.00227 -0.00225 1.89859 A101 1.93060 0.00037 -0.00001 0.00481 0.00479 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0.01734 -0.60767 D202 -1.68976 0.00011 -0.00010 0.04103 0.04092 -1.64884 D203 1.42073 -0.00032 -0.00008 0.01790 0.01780 1.43853 D204 0.39173 0.00060 -0.00009 0.04381 0.04372 0.43545 D205 -2.78097 0.00017 -0.00007 0.02068 0.02061 -2.76036 D206 2.96711 0.00011 0.00001 0.00075 0.00076 2.96787 D207 0.91055 -0.00003 0.00000 0.00097 0.00097 0.91151 D208 -1.11734 -0.00008 0.00000 0.00057 0.00057 -1.11677 D209 0.93257 0.00024 0.00000 0.00219 0.00219 0.93476 D210 -1.12399 0.00011 -0.00001 0.00241 0.00240 -1.12159 D211 3.13131 0.00006 -0.00001 0.00201 0.00200 3.13331 D212 -1.21415 -0.00009 0.00001 -0.00195 -0.00194 -1.21610 D213 3.01247 -0.00023 0.00000 -0.00173 -0.00173 3.01073 D214 0.98458 -0.00027 0.00000 -0.00213 -0.00213 0.98245 D215 -1.00775 -0.00017 0.00001 -0.00709 -0.00707 -1.01482 D216 -3.10023 -0.00005 0.00001 -0.00459 -0.00458 -3.10480 D217 1.07470 -0.00027 0.00001 -0.00637 -0.00636 1.06834 D218 -2.88946 -0.00003 0.00001 -0.00470 -0.00470 -2.89416 D219 -0.79743 -0.00024 0.00001 -0.00799 -0.00798 -0.80541 D220 1.24402 0.00000 0.00001 -0.00509 -0.00508 1.23895 D221 -0.90065 -0.00016 -0.00002 0.00579 0.00577 -0.89487 D222 1.16500 -0.00011 -0.00002 0.00344 0.00342 1.16842 D223 -3.08205 -0.00007 -0.00003 0.00494 0.00491 -3.07713 D224 1.14907 -0.00006 -0.00001 0.00565 0.00564 1.15471 D225 -3.06847 -0.00001 -0.00001 0.00331 0.00329 -3.06518 D226 -1.03233 0.00004 -0.00002 0.00481 0.00478 -1.02755 D227 -3.07415 0.00000 -0.00001 0.00559 0.00559 -3.06857 D228 -1.00851 0.00005 -0.00001 0.00324 0.00323 -1.00527 D229 1.02763 0.00010 -0.00002 0.00474 0.00473 1.03236 D230 -0.84700 0.00017 0.00000 0.00799 0.00799 -0.83900 D231 1.31795 0.00003 -0.00002 0.01003 0.01001 1.32796 D232 -2.88729 0.00013 0.00000 0.00880 0.00880 -2.87849 D233 -1.14080 0.00004 0.00001 -0.00242 -0.00241 -1.14321 D234 0.92900 -0.00019 0.00000 -0.00592 -0.00592 0.92308 D235 3.03042 -0.00011 0.00001 -0.00746 -0.00745 3.02296 D236 3.06545 0.00015 0.00001 -0.00150 -0.00148 3.06396 D237 -1.14794 -0.00007 0.00001 -0.00500 -0.00499 -1.15293 D238 0.95348 0.00001 0.00002 -0.00654 -0.00652 0.94695 D239 1.04957 -0.00034 0.00002 -0.00508 -0.00506 1.04451 D240 3.11937 -0.00057 0.00001 -0.00858 -0.00857 3.11080 D241 -1.06239 -0.00048 0.00002 -0.01012 -0.01010 -1.07250 D242 0.97846 0.00034 0.00004 -0.00118 -0.00115 0.97732 D243 -1.18954 0.00020 0.00002 -0.00023 -0.00020 -1.18975 D244 3.05125 -0.00001 0.00002 -0.00091 -0.00089 3.05036 D245 3.10888 -0.00038 -0.00001 -0.01118 -0.01118 3.09771 D246 -0.00075 0.00011 -0.00003 0.01252 0.01247 0.01172 D247 1.07030 0.00001 0.00000 0.00149 0.00149 1.07179 D248 -3.12769 0.00000 0.00000 0.00056 0.00056 -3.12712 D249 -1.03854 -0.00001 0.00000 0.00041 0.00041 -1.03813 Item Value Threshold Converged? Maximum Force 0.009965 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.636310 0.001800 NO RMS Displacement 0.096600 0.001200 NO Predicted change in Energy=-1.806589D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:05:29 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.206997 -0.620587 2.004965 2 6 0 -4.502093 -0.680318 -0.053734 3 6 0 -5.658804 -0.129317 0.788297 4 6 0 -5.670205 -0.780201 2.173043 5 6 0 -4.292719 -0.704149 2.788383 6 1 0 -6.592336 -0.388600 0.270556 7 1 0 -6.383831 -0.223820 2.794574 8 1 0 -4.189284 -0.678653 3.866392 9 1 0 -4.665106 -1.724379 -0.329419 10 8 0 -3.237212 -0.611248 0.646564 11 8 0 -4.363500 0.146932 -1.170965 12 8 0 -5.526575 1.264283 0.978033 13 1 0 -5.387258 1.637803 0.093213 14 8 0 -6.103958 -2.126832 1.967075 15 1 0 -6.247833 -2.541267 2.832108 16 6 0 -1.802658 -0.335442 2.468666 17 8 0 -1.280191 -0.896193 3.560964 18 8 0 -1.123740 0.475974 1.858515 19 6 0 -1.808781 -2.049884 4.248444 20 1 0 -2.391571 -2.685561 3.581681 21 1 0 -0.938033 -2.590788 4.621727 22 1 0 -2.422129 -1.720459 5.090840 23 6 0 -2.868670 0.737701 -2.992356 24 6 0 -1.364896 -0.648905 -1.729577 25 6 0 -2.110396 -1.975678 -1.987880 26 6 0 -3.432888 -1.668825 -2.712791 27 6 0 -3.966289 -0.252965 -2.496023 28 1 0 -2.995260 0.860073 -4.073278 29 1 0 -2.332728 -2.411662 -1.004883 30 1 0 -3.181881 -1.701095 -3.784029 31 1 0 -4.854300 -0.126630 -3.121530 32 1 0 -1.772672 -0.233835 -0.805863 33 8 0 -1.541313 0.270994 -2.803142 34 8 0 0.006956 -0.734622 -1.451371 35 8 0 -1.436584 -2.902388 -2.818904 36 1 0 -0.677436 -3.262941 -2.314822 37 8 0 -4.452834 -2.601331 -2.403198 38 1 0 -4.137239 -3.475520 -2.687039 39 6 0 -3.030108 2.118880 -2.346080 40 8 0 -4.162127 2.694814 -2.742723 41 8 0 -2.229085 2.623845 -1.582595 42 6 0 1.928740 0.087289 -2.619757 43 6 0 2.644042 -0.522781 -0.363237 44 6 0 2.926175 -1.873697 -1.025918 45 6 0 1.800284 -2.297437 -2.003316 46 6 0 0.953643 -1.097085 -2.474465 47 1 0 2.793842 -0.255688 -3.201799 48 1 0 2.998951 -2.610785 -0.211977 49 1 0 2.303624 -2.704576 -2.889607 50 1 0 0.446114 -1.310633 -3.415118 51 1 0 1.784785 -0.617236 0.312596 52 8 0 2.357834 0.509384 -1.325707 53 8 0 3.787704 -0.136152 0.336110 54 8 0 4.126123 -1.820787 -1.780267 55 1 0 4.799145 -1.397147 -1.218798 56 8 0 0.933705 -3.269799 -1.418310 57 1 0 1.418621 -4.108899 -1.363824 58 6 0 1.335407 1.250448 -3.411250 59 8 0 1.241393 2.399838 -2.707924 60 8 0 1.019700 1.129077 -4.568968 61 6 0 0.807728 3.553976 -3.467495 62 1 0 1.330911 3.590397 -4.424135 63 1 0 -0.270167 3.499740 -3.635332 64 1 0 1.060959 4.418958 -2.854019 65 6 0 4.765171 0.117324 2.497008 66 6 0 6.119427 1.961058 1.850683 67 6 0 5.033782 2.537446 0.924345 68 6 0 3.638699 2.084556 1.399696 69 6 0 3.614354 0.553527 1.588791 70 1 0 4.591700 0.548430 3.494676 71 1 0 5.203438 2.131995 -0.078983 72 1 0 3.423053 2.546915 2.368957 73 1 0 2.666048 0.237930 2.040701 74 1 0 7.111986 2.129532 1.421715 75 8 0 6.021455 0.555684 1.990401 76 8 0 5.973479 2.640286 3.083139 77 1 0 6.765435 2.479256 3.621037 78 8 0 5.158306 3.937117 0.819888 79 1 0 5.250689 4.274722 1.727892 80 8 0 2.602367 2.523374 0.524618 81 1 0 2.804092 2.199487 -0.375826 82 6 0 4.768627 -1.404467 2.660254 83 8 0 5.999545 -1.894914 2.820583 84 8 0 3.749107 -2.062642 2.697319 85 6 0 6.081744 -3.318483 3.037782 86 1 0 5.677789 -3.856236 2.176508 87 1 0 7.143414 -3.529102 3.159944 88 1 0 5.523700 -3.600016 3.933872 89 6 0 -4.440785 4.013814 -2.218789 90 1 0 -3.670481 4.716881 -2.543203 91 1 0 -5.410302 4.288209 -2.631521 92 1 0 -4.474973 3.988401 -1.126805 93 19 0 -0.023630 1.876433 -0.099067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757755 0.0364566 0.0331029 Leave Link 202 at Thu Oct 23 15:05:29 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9300.1009301990 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= 93 NActive= 93 NUniq= 93 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 Oct 23 15:05:29 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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 809 809 809 809 809 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:05:32 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 15:05:32 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.000634 0.006377 -0.001229 Rot= 1.000000 0.000930 0.000196 0.000199 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87216632411 Leave Link 401 at Thu Oct 23 15:05:51 2014, MaxMem= 1048576000 cpu: 155.3 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 760000000 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= -3496.06362126358 DIIS: error= 3.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06362126358 IErMin= 1 ErrMin= 3.81D-03 ErrMax= 3.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.97D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.897 Goal= None Shift= 0.000 GapD= 0.897 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.70D-04 MaxDP=3.06D-02 OVMax= 3.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.70D-04 CP: 1.00D+00 E= -3496.09931460352 Delta-E= -0.035693339943 Rises=F Damp=F DIIS: error= 4.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09931460352 IErMin= 2 ErrMin= 4.62D-04 ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-04 BMatP= 1.97D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 Coeff-Com: -0.453D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.451D-01 0.105D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.77D-05 MaxDP=5.22D-03 DE=-3.57D-02 OVMax= 5.93D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.57D-05 CP: 9.99D-01 1.06D+00 E= -3496.09913946103 Delta-E= 0.000175142492 Rises=F Damp=F DIIS: error= 5.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09931460352 IErMin= 2 ErrMin= 4.62D-04 ErrMax= 5.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 4.86D-04 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: -0.474D-01 0.651D+00 0.396D+00 Coeff-En: 0.000D+00 0.579D+00 0.421D+00 Coeff: -0.138D-01 0.600D+00 0.413D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=4.48D-03 DE= 1.75D-04 OVMax= 5.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 1.07D+00 4.05D-01 E= -3496.09984848382 Delta-E= -0.000709022783 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09984848382 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-05 BMatP= 4.86D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.194D-01 0.219D+00 0.252D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.498D-01 0.950D+00 Coeff: -0.193D-01 0.218D+00 0.252D+00 0.549D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=9.97D-06 MaxDP=1.68D-03 DE=-7.09D-04 OVMax= 1.76D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.55D-06 CP: 1.00D+00 1.08D+00 4.88D-01 6.43D-01 E= -3496.09990252266 Delta-E= -0.000054038841 Rises=F Damp=F DIIS: error= 7.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09990252266 IErMin= 5 ErrMin= 7.91D-05 ErrMax= 7.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 8.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-02 0.619D-01 0.117D+00 0.365D+00 0.464D+00 Coeff: -0.660D-02 0.619D-01 0.117D+00 0.365D+00 0.464D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=4.96D-04 DE=-5.40D-05 OVMax= 4.58D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 1.08D+00 4.95D-01 7.16D-01 5.98D-01 E= -3496.09991101671 Delta-E= -0.000008494057 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09991101671 IErMin= 6 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-03 0.634D-03 0.220D-01 0.983D-01 0.208D+00 0.671D+00 Coeff: -0.616D-03 0.634D-03 0.220D-01 0.983D-01 0.208D+00 0.671D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.94D-07 MaxDP=7.01D-05 DE=-8.49D-06 OVMax= 8.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.82D-07 CP: 1.00D+00 1.08D+00 4.99D-01 7.31D-01 6.37D-01 CP: 7.30D-01 E= -3496.09991129630 Delta-E= -0.000000279584 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09991129630 IErMin= 7 ErrMin= 5.34D-06 ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-08 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.543D-02 0.148D-02 0.208D-01 0.710D-01 0.357D+00 Coeff-Com: 0.555D+00 Coeff: 0.241D-03-0.543D-02 0.148D-02 0.208D-01 0.710D-01 0.357D+00 Coeff: 0.555D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=4.48D-05 DE=-2.80D-07 OVMax= 7.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.08D+00 4.99D-01 7.32D-01 6.46D-01 CP: 7.79D-01 6.17D-01 E= -3496.09991133983 Delta-E= -0.000000043538 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09991133983 IErMin= 8 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-09 BMatP= 5.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03-0.362D-02-0.154D-02 0.239D-02 0.219D-01 0.151D+00 Coeff-Com: 0.341D+00 0.488D+00 Coeff: 0.223D-03-0.362D-02-0.154D-02 0.239D-02 0.219D-01 0.151D+00 Coeff: 0.341D+00 0.488D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.01D-05 DE=-4.35D-08 OVMax= 3.93D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.01D-08 CP: 1.00D+00 1.08D+00 4.99D-01 7.32D-01 6.47D-01 CP: 7.88D-01 6.77D-01 5.98D-01 E= -3496.09991134699 Delta-E= -0.000000007156 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09991134699 IErMin= 9 ErrMin= 4.88D-07 ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-10 BMatP= 9.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-04-0.122D-02-0.107D-02-0.172D-02 0.157D-02 0.319D-01 Coeff-Com: 0.112D+00 0.281D+00 0.577D+00 Coeff: 0.881D-04-0.122D-02-0.107D-02-0.172D-02 0.157D-02 0.319D-01 Coeff: 0.112D+00 0.281D+00 0.577D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=5.71D-06 DE=-7.16D-09 OVMax= 1.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 1.08D+00 4.99D-01 7.32D-01 6.48D-01 CP: 7.91D-01 6.87D-01 6.81D-01 7.16D-01 E= -3496.09991134784 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09991134784 IErMin=10 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 9.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04-0.160D-03-0.347D-03-0.117D-02-0.199D-02-0.237D-02 Coeff-Com: 0.168D-01 0.873D-01 0.324D+00 0.578D+00 Coeff: 0.172D-04-0.160D-03-0.347D-03-0.117D-02-0.199D-02-0.237D-02 Coeff: 0.168D-01 0.873D-01 0.324D+00 0.578D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.48D-06 DE=-8.51D-10 OVMax= 1.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.84D-09 CP: 1.00D+00 1.08D+00 4.99D-01 7.32D-01 6.47D-01 CP: 7.91D-01 6.91D-01 6.94D-01 7.81D-01 6.87D-01 E= -3496.09991134789 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 5.44D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09991134789 IErMin=11 ErrMin= 5.44D-08 ErrMax= 5.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-06 0.512D-04-0.737D-04-0.467D-03-0.131D-02-0.505D-02 Coeff-Com: -0.341D-02 0.164D-01 0.119D+00 0.327D+00 0.548D+00 Coeff: -0.263D-06 0.512D-04-0.737D-04-0.467D-03-0.131D-02-0.505D-02 Coeff: -0.341D-02 0.164D-01 0.119D+00 0.327D+00 0.548D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=6.66D-07 DE=-4.73D-11 OVMax= 1.12D-06 SCF Done: E(RB3LYP) = -3496.09991135 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0075 KE= 3.470074519572D+03 PE=-2.677247940429D+04 EE= 1.050620404317D+04 Leave Link 502 at Thu Oct 23 15:14:05 2014, MaxMem= 1048576000 cpu: 3935.8 (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 Oct 23 15:14:06 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 15:14:06 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 15:17:11 2014, MaxMem= 1048576000 cpu: 1477.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.84172378D-01-4.92730592D-01 1.46408239D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001070756 -0.001438086 0.002284344 2 6 0.000288710 -0.005136157 -0.002527849 3 6 0.001289338 -0.000213394 0.000190296 4 6 -0.000032885 0.000445426 0.000285678 5 6 0.000602075 -0.001718874 -0.000195672 6 1 -0.000217311 -0.000083169 0.000101976 7 1 -0.000039856 0.000067910 -0.000245922 8 1 0.000301179 0.000020516 0.000627389 9 1 -0.001267164 0.001050127 0.000184929 10 8 -0.000688015 0.000191488 0.001910102 11 8 -0.001553909 0.004261601 0.001458939 12 8 -0.000310595 0.000131154 -0.000192095 13 1 0.000306305 0.000942083 -0.000567911 14 8 0.000175997 -0.000177634 0.000208244 15 1 0.000188177 -0.000050080 -0.000120265 16 6 -0.000213836 0.002967236 0.001386732 17 8 -0.000578456 -0.000745659 0.000365642 18 8 0.001551765 -0.000932016 -0.001483681 19 6 -0.001036548 0.001998196 -0.000854775 20 1 -0.000878861 -0.000131969 -0.001062884 21 1 -0.000108622 0.000368098 -0.000280416 22 1 -0.000151148 -0.000390044 0.000103655 23 6 0.000392407 -0.001948744 -0.000010545 24 6 -0.000368209 0.000995056 0.004440788 25 6 0.002942726 0.001339699 -0.001498728 26 6 -0.000960112 0.000218317 0.001481248 27 6 0.000232514 0.000382276 0.000194437 28 1 0.000101944 0.000116718 -0.000145628 29 1 0.000924220 -0.000751400 -0.000143007 30 1 -0.000548934 -0.001059482 -0.000326742 31 1 0.000061914 -0.000114791 -0.000257007 32 1 -0.001123119 0.000453594 -0.002062227 33 8 0.000104567 0.000112693 -0.003392967 34 8 0.000474633 -0.002834406 -0.000553051 35 8 0.000335989 -0.000389203 0.001043059 36 1 0.000306480 0.000676795 0.000408623 37 8 -0.000668493 -0.000560040 -0.001808137 38 1 0.000040156 0.000020834 0.000058848 39 6 -0.001532457 -0.001822592 0.001830650 40 8 -0.000114836 0.000941347 -0.000940470 41 8 0.002193642 0.000906082 0.000684495 42 6 0.000869966 -0.000887723 -0.002024877 43 6 0.000558510 0.000638103 0.000907194 44 6 0.001312952 -0.000592859 -0.000111985 45 6 -0.000325688 -0.000019041 0.000485572 46 6 -0.001405160 0.002382133 0.000472967 47 1 0.000213617 0.000470145 -0.000554475 48 1 -0.000369135 -0.000084649 -0.000199749 49 1 -0.000017526 -0.000562716 0.000101742 50 1 0.000253070 0.000000972 0.000009458 51 1 0.001040370 0.000266190 0.000374736 52 8 -0.001152122 0.001412539 -0.000587007 53 8 0.000134609 0.000736091 -0.000388131 54 8 -0.000069331 0.000768736 0.000060850 55 1 -0.000307623 0.000009239 0.000025799 56 8 -0.001236440 -0.000362859 -0.001241363 57 1 -0.000093879 -0.000183632 0.000446972 58 6 -0.001025937 -0.000596363 0.000661701 59 8 0.001373548 -0.000552975 0.001111113 60 8 0.000493010 -0.000369141 -0.000846750 61 6 -0.000131422 0.000547791 -0.000340368 62 1 -0.000287264 -0.000013647 0.000132117 63 1 0.000183837 -0.000025021 -0.000094278 64 1 -0.000282916 -0.000259046 0.000170043 65 6 0.000978776 -0.000033048 -0.000496702 66 6 -0.000291749 -0.000259040 0.000145171 67 6 -0.000697830 -0.000049076 -0.000141747 68 6 0.000553116 -0.001691206 -0.001977710 69 6 -0.001326272 0.000049146 0.000557215 70 1 0.000311403 -0.000157364 0.000344959 71 1 0.000070650 0.000052845 -0.000124844 72 1 -0.000075405 0.000108043 -0.000289008 73 1 0.000140059 0.000421040 -0.000430105 74 1 0.000137445 -0.000105335 -0.000012634 75 8 -0.001012503 0.000417939 0.000532646 76 8 0.000344792 -0.000337277 0.000073004 77 1 -0.000172970 0.000048573 0.000117618 78 8 -0.000201544 0.000177459 -0.000020841 79 1 0.000048175 -0.000104796 -0.000101767 80 8 -0.001084332 -0.000458937 -0.000242832 81 1 0.001346698 -0.000493846 0.001842901 82 6 0.003429449 0.000289616 0.002435030 83 8 -0.001327755 0.000082547 -0.000455078 84 8 -0.001395071 0.000115671 -0.001139596 85 6 0.000092949 0.000053455 -0.000010036 86 1 0.000010902 -0.000120158 0.000076834 87 1 0.000001700 -0.000102274 -0.000009444 88 1 -0.000032962 0.000031261 -0.000005502 89 6 -0.000261032 0.000249190 0.000361592 90 1 0.000047210 -0.000038403 -0.000032798 91 1 0.000051682 0.000014057 -0.000020503 92 1 -0.000008696 -0.000026988 -0.000151386 93 19 -0.000898062 0.001035135 0.000024183 ------------------------------------------------------------------- Cartesian Forces: Max 0.005136157 RMS 0.000998409 Leave Link 716 at Thu Oct 23 15:17:11 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 0.008760063 RMS 0.001057791 Search for a local minimum. Step number 34 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10578D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 31 33 34 DE= -6.90D-04 DEPred=-1.81D-03 R= 3.82D-01 Trust test= 3.82D-01 RLast= 4.09D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 ITU= -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00244 0.00311 0.00354 0.00406 Eigenvalues --- 0.00416 0.00504 0.00527 0.00588 0.00670 Eigenvalues --- 0.00820 0.00856 0.00938 0.01008 0.01059 Eigenvalues --- 0.01190 0.01282 0.01330 0.01416 0.01443 Eigenvalues --- 0.01490 0.01495 0.01500 0.01509 0.01512 Eigenvalues --- 0.01543 0.01563 0.01581 0.01615 0.01646 Eigenvalues --- 0.01692 0.01709 0.01764 0.01857 0.01990 Eigenvalues --- 0.02148 0.02175 0.02224 0.02236 0.02269 Eigenvalues --- 0.02615 0.02698 0.02880 0.03129 0.03170 Eigenvalues --- 0.03360 0.03423 0.03628 0.03701 0.03819 Eigenvalues --- 0.04173 0.04333 0.04387 0.04437 0.04521 Eigenvalues --- 0.04557 0.04632 0.04718 0.04854 0.04868 Eigenvalues --- 0.04942 0.04974 0.05067 0.05121 0.05236 Eigenvalues --- 0.05330 0.05419 0.05439 0.05565 0.05613 Eigenvalues --- 0.05725 0.05843 0.05923 0.06063 0.06141 Eigenvalues --- 0.06243 0.06419 0.06536 0.06621 0.06775 Eigenvalues --- 0.06800 0.06962 0.07009 0.07048 0.07132 Eigenvalues --- 0.07177 0.07211 0.07225 0.07389 0.07669 Eigenvalues --- 0.07781 0.08045 0.08294 0.08398 0.08969 Eigenvalues --- 0.09172 0.09493 0.09714 0.09900 0.10265 Eigenvalues --- 0.10327 0.10342 0.10381 0.10488 0.10761 Eigenvalues --- 0.10787 0.10789 0.10827 0.10991 0.11299 Eigenvalues --- 0.11909 0.11944 0.12443 0.13413 0.14066 Eigenvalues --- 0.14770 0.14853 0.15470 0.15682 0.15704 Eigenvalues --- 0.15774 0.15930 0.15981 0.15988 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16010 0.16014 Eigenvalues --- 0.16023 0.16056 0.16084 0.16115 0.16463 Eigenvalues --- 0.16702 0.17037 0.17318 0.17552 0.17793 Eigenvalues --- 0.18399 0.18556 0.19169 0.19510 0.19634 Eigenvalues --- 0.19864 0.19908 0.20044 0.20150 0.20458 Eigenvalues --- 0.21120 0.22501 0.23286 0.23325 0.23950 Eigenvalues --- 0.24021 0.24190 0.24864 0.24903 0.24945 Eigenvalues --- 0.24986 0.24996 0.25004 0.25011 0.25090 Eigenvalues --- 0.25316 0.25463 0.25579 0.25783 0.25974 Eigenvalues --- 0.26111 0.26229 0.26340 0.26489 0.26606 Eigenvalues --- 0.26701 0.27189 0.27320 0.27616 0.29081 Eigenvalues --- 0.29258 0.29521 0.30279 0.30813 0.31002 Eigenvalues --- 0.31143 0.31301 0.31456 0.31503 0.31555 Eigenvalues --- 0.31587 0.31618 0.31689 0.31731 0.31839 Eigenvalues --- 0.31912 0.31923 0.31944 0.31989 0.32101 Eigenvalues --- 0.32221 0.32253 0.33373 0.33527 0.33706 Eigenvalues --- 0.33990 0.34220 0.34227 0.34238 0.34241 Eigenvalues --- 0.34243 0.34340 0.34352 0.34420 0.34452 Eigenvalues --- 0.34464 0.38316 0.38544 0.39168 0.39617 Eigenvalues --- 0.40289 0.40507 0.40636 0.41344 0.41711 Eigenvalues --- 0.42285 0.42472 0.42797 0.42956 0.43230 Eigenvalues --- 0.43324 0.43396 0.43704 0.43855 0.44084 Eigenvalues --- 0.44151 0.44380 0.44872 0.44993 0.45504 Eigenvalues --- 0.45711 0.46149 0.46663 0.48521 0.50981 Eigenvalues --- 0.52044 0.52612 0.53410 0.54505 0.55356 Eigenvalues --- 0.56530 0.57652 0.57819 0.57986 0.58012 Eigenvalues --- 0.58074 0.58127 0.58175 0.60384 0.66484 Eigenvalues --- 0.75219 0.80704 0.95887 0.97371 0.98772 Eigenvalues --- 0.99081 2.43669 5.30311 RFO step: Lambda=-1.85349850D-03 EMin= 1.52658529D-03 Quartic linear search produced a step of -0.35779. Iteration 1 RMS(Cart)= 0.08123861 RMS(Int)= 0.00078627 Iteration 2 RMS(Cart)= 0.00236432 RMS(Int)= 0.00004556 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00004556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004556 ITry= 1 IFail=0 DXMaxC= 4.67D-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 2.53499 -0.00097 -0.00071 0.00073 0.00000 2.53499 R2 2.56770 0.00063 0.00141 -0.00179 -0.00040 2.56731 R3 2.84621 -0.00129 -0.00155 0.00286 0.00130 2.84752 R4 2.89726 -0.00032 0.00022 -0.00264 -0.00239 2.89487 R5 2.06373 -0.00086 -0.00076 -0.00142 -0.00218 2.06155 R6 2.73528 0.00159 0.00014 0.00554 0.00568 2.74096 R7 2.64005 0.00179 0.00029 -0.00047 -0.00018 2.63987 R8 2.89153 0.00030 -0.00020 0.00054 0.00036 2.89189 R9 2.07592 0.00016 -0.00032 0.00058 0.00025 2.07617 R10 2.66954 0.00096 0.00035 0.00218 0.00253 2.67206 R11 2.85461 -0.00038 0.00014 -0.00129 -0.00115 2.85346 R12 2.07451 -0.00008 -0.00001 -0.00050 -0.00050 2.07400 R13 2.70170 0.00010 -0.00013 0.00014 0.00001 2.70171 R14 2.04707 0.00065 0.00048 -0.00071 -0.00023 2.04684 R15 2.72112 0.00220 0.00212 -0.00158 0.00054 2.72166 R16 1.83394 0.00092 0.00033 0.00092 0.00125 1.83519 R17 1.83288 -0.00011 0.00004 -0.00009 -0.00005 1.83282 R18 2.52159 -0.00295 -0.00115 0.00115 0.00001 2.52159 R19 2.30795 0.00098 -0.00022 0.00108 0.00086 2.30881 R20 2.72739 -0.00167 -0.00195 0.00083 -0.00112 2.72627 R21 2.05998 0.00120 0.00074 0.00059 0.00134 2.06131 R22 2.06155 -0.00036 -0.00025 -0.00044 -0.00069 2.06086 R23 2.06521 0.00004 -0.00009 0.00056 0.00047 2.06568 R24 2.94733 0.00010 -0.00395 0.00673 0.00276 2.95009 R25 2.06957 0.00014 0.00009 -0.00031 -0.00022 2.06935 R26 2.68281 -0.00171 0.00010 -0.00293 -0.00287 2.67994 R27 2.89775 0.00092 0.00121 0.00110 0.00230 2.90006 R28 2.91705 -0.00156 0.00027 -0.00425 -0.00394 2.91311 R29 2.06302 -0.00040 -0.00003 -0.00171 -0.00174 2.06128 R30 2.69236 -0.00022 0.00250 -0.00338 -0.00092 2.69145 R31 2.65015 -0.00009 0.00049 0.00106 0.00155 2.65170 R32 2.90836 0.00270 0.00172 0.00511 0.00688 2.91524 R33 2.07509 -0.00002 0.00076 -0.00085 -0.00009 2.07500 R34 2.67476 -0.00074 -0.00125 -0.00212 -0.00337 2.67138 R35 2.88835 0.00196 0.00110 0.00465 0.00576 2.89411 R36 2.08007 0.00022 -0.00008 0.00071 0.00063 2.08070 R37 2.67628 0.00042 0.00128 -0.00079 0.00049 2.67677 R38 2.06645 0.00008 -0.00018 0.00057 0.00040 2.06685 R39 5.34894 0.00022 0.01273 -0.02600 -0.01327 5.33567 R40 2.72168 0.00013 0.00011 0.00184 0.00195 2.72363 R41 1.85193 0.00020 0.00076 -0.00001 0.00074 1.85268 R42 1.83641 -0.00002 0.00001 0.00006 0.00007 1.83648 R43 2.51447 0.00097 -0.00058 0.00240 0.00182 2.51628 R44 2.29859 0.00225 0.00029 0.00232 0.00261 2.30120 R45 2.73320 0.00029 -0.00005 0.00107 0.00102 2.73422 R46 2.91206 0.00010 -0.00143 0.00676 0.00533 2.91739 R47 2.07423 0.00031 0.00026 0.00021 0.00047 2.07470 R48 2.69698 0.00073 0.00018 0.00290 0.00308 2.70006 R49 2.88544 -0.00149 -0.00069 -0.00289 -0.00358 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3.03182 D236 3.06396 -0.00110 0.00053 0.00036 0.00090 3.06486 D237 -1.15293 0.00011 0.00179 0.00472 0.00651 -1.14642 D238 0.94695 0.00023 0.00233 0.00840 0.01072 0.95768 D239 1.04451 -0.00089 0.00181 -0.00372 -0.00189 1.04262 D240 3.11080 0.00032 0.00307 0.00065 0.00372 3.11452 D241 -1.07250 0.00044 0.00362 0.00433 0.00793 -1.06457 D242 0.97732 0.00009 0.00041 0.00313 0.00353 0.98085 D243 -1.18975 -0.00006 0.00007 0.00481 0.00488 -1.18486 D244 3.05036 0.00008 0.00032 0.00236 0.00269 3.05305 D245 3.09771 0.00016 0.00400 0.00619 0.01026 3.10797 D246 0.01172 -0.00043 -0.00446 -0.01418 -0.01871 -0.00699 D247 1.07179 -0.00005 -0.00053 -0.00013 -0.00066 1.07113 D248 -3.12712 0.00001 -0.00020 0.00027 0.00007 -3.12705 D249 -1.03813 0.00000 -0.00015 0.00052 0.00038 -1.03775 Item Value Threshold Converged? Maximum Force 0.008760 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.467346 0.001800 NO RMS Displacement 0.080842 0.001200 NO Predicted change in Energy=-1.414667D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:17:12 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.279719 -0.620793 2.002195 2 6 0 -4.550292 -0.707839 -0.081063 3 6 0 -5.703785 -0.124986 0.741404 4 6 0 -5.743647 -0.753270 2.136237 5 6 0 -4.376559 -0.674797 2.772611 6 1 0 -6.636972 -0.376510 0.218950 7 1 0 -6.465102 -0.181183 2.733530 8 1 0 -4.288814 -0.609048 3.850188 9 1 0 -4.739412 -1.742895 -0.369174 10 8 0 -3.295140 -0.660226 0.644296 11 8 0 -4.386745 0.132942 -1.184617 12 8 0 -5.550586 1.270988 0.906241 13 1 0 -5.412709 1.632291 0.015418 14 8 0 -6.179899 -2.101076 1.943635 15 1 0 -6.341347 -2.502646 2.811598 16 6 0 -1.882469 -0.315816 2.476807 17 8 0 -1.404653 -0.821368 3.615511 18 8 0 -1.171381 0.440635 1.832709 19 6 0 -1.962391 -1.951369 4.317897 20 1 0 -2.531491 -2.598802 3.649467 21 1 0 -1.105992 -2.488214 4.727416 22 1 0 -2.596165 -1.598704 5.135728 23 6 0 -2.861600 0.716935 -2.985929 24 6 0 -1.364523 -0.663055 -1.731268 25 6 0 -2.103701 -1.992716 -1.980278 26 6 0 -3.434128 -1.693130 -2.701441 27 6 0 -3.968530 -0.271817 -2.502024 28 1 0 -2.997693 0.869268 -4.061760 29 1 0 -2.316709 -2.427099 -0.994564 30 1 0 -3.187737 -1.739348 -3.773583 31 1 0 -4.846842 -0.148246 -3.141979 32 1 0 -1.795618 -0.235571 -0.825056 33 8 0 -1.538144 0.233804 -2.823967 34 8 0 0.007370 -0.745539 -1.448181 35 8 0 -1.429589 -2.924616 -2.802166 36 1 0 -0.670310 -3.274442 -2.290022 37 8 0 -4.454067 -2.625909 -2.391470 38 1 0 -4.130000 -3.501813 -2.660206 39 6 0 -2.987077 2.080276 -2.292613 40 8 0 -4.086250 2.716733 -2.692356 41 8 0 -2.160261 2.543661 -1.528054 42 6 0 1.941794 0.080176 -2.630306 43 6 0 2.678704 -0.526984 -0.376969 44 6 0 2.941611 -1.879955 -1.045522 45 6 0 1.795671 -2.300840 -2.005061 46 6 0 0.954609 -1.096713 -2.476142 47 1 0 2.800902 -0.259214 -3.223685 48 1 0 3.023385 -2.618691 -0.234469 49 1 0 2.282728 -2.724314 -2.893047 50 1 0 0.444492 -1.309311 -3.415127 51 1 0 1.829648 -0.613904 0.310096 52 8 0 2.381955 0.504440 -1.338888 53 8 0 3.829926 -0.146859 0.316389 54 8 0 4.128749 -1.823837 -1.818388 55 1 0 4.809369 -1.406295 -1.261786 56 8 0 0.918704 -3.256461 -1.406103 57 1 0 1.388527 -4.103558 -1.340736 58 6 0 1.342806 1.245285 -3.410948 59 8 0 1.244458 2.386036 -2.693450 60 8 0 1.045846 1.137949 -4.575275 61 6 0 0.799807 3.545290 -3.439620 62 1 0 1.328067 3.605062 -4.391897 63 1 0 -0.275561 3.477086 -3.617572 64 1 0 1.033865 4.404412 -2.810799 65 6 0 4.841231 0.094735 2.474747 66 6 0 6.099241 2.007301 1.834533 67 6 0 4.973695 2.546338 0.933081 68 6 0 3.611873 2.025976 1.429787 69 6 0 3.656315 0.496407 1.592827 70 1 0 4.665121 0.500532 3.482468 71 1 0 5.143103 2.161811 -0.078554 72 1 0 3.400377 2.465305 2.410224 73 1 0 2.728510 0.135432 2.050925 74 1 0 7.076175 2.224783 1.391910 75 8 0 6.067157 0.597364 1.956259 76 8 0 5.943625 2.664400 3.077670 77 1 0 6.750462 2.533561 3.601340 78 8 0 5.032693 3.951566 0.846608 79 1 0 5.122598 4.279340 1.758374 80 8 0 2.538183 2.427281 0.583185 81 1 0 2.743731 2.116296 -0.320036 82 6 0 4.909965 -1.427818 2.611605 83 8 0 6.154894 -1.872872 2.787436 84 8 0 3.916935 -2.126655 2.587551 85 6 0 6.288271 -3.297997 2.967347 86 1 0 5.925098 -3.827150 2.082883 87 1 0 7.354115 -3.472168 3.109145 88 1 0 5.721032 -3.625619 3.841695 89 6 0 -4.313375 4.035760 -2.142758 90 1 0 -3.505060 4.708230 -2.438217 91 1 0 -5.261330 4.365516 -2.564742 92 1 0 -4.367769 3.988414 -1.052513 93 19 0 -0.094314 1.880564 -0.050599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759904 0.0360568 0.0329568 Leave Link 202 at Thu Oct 23 15:17:12 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9292.4755078341 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= 93 NActive= 93 NUniq= 93 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 Oct 23 15:17:12 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 810 815 817 822 824 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:17:18 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 15:17:19 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.003481 -0.008744 -0.000684 Rot= 1.000000 -0.000473 -0.000086 -0.000557 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87356937221 Leave Link 401 at Thu Oct 23 15:17:47 2014, MaxMem= 1048576000 cpu: 228.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.07704862141 DIIS: error= 2.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07704862141 IErMin= 1 ErrMin= 2.40D-03 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-02 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 GapD= 0.904 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.25D-04 MaxDP=1.76D-02 OVMax= 1.95D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.25D-04 CP: 1.00D+00 E= -3496.10011314581 Delta-E= -0.023064524394 Rises=F Damp=F DIIS: error= 5.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10011314581 IErMin= 2 ErrMin= 5.09D-04 ErrMax= 5.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03 Coeff-Com: -0.368D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.367D-01 0.104D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.52D-05 MaxDP=6.41D-03 DE=-2.31D-02 OVMax= 1.23D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.44D-05 CP: 1.00D+00 1.04D+00 E= -3496.09965768796 Delta-E= 0.000455457846 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10011314581 IErMin= 2 ErrMin= 5.09D-04 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 4.04D-04 IDIUse=3 WtCom= 2.28D-01 WtEn= 7.72D-01 Coeff-Com: -0.492D-01 0.689D+00 0.360D+00 Coeff-En: 0.000D+00 0.676D+00 0.324D+00 Coeff: -0.112D-01 0.679D+00 0.332D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=5.03D-03 DE= 4.55D-04 OVMax= 9.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.06D+00 4.56D-01 E= -3496.10055506888 Delta-E= -0.000897380914 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10055506888 IErMin= 4 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 4.04D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.194D-01 0.219D+00 0.147D+00 0.653D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.194D-01 0.219D+00 0.147D+00 0.654D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=5.89D-04 DE=-8.97D-04 OVMax= 9.83D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.98D-06 CP: 1.00D+00 1.07D+00 4.44D-01 6.96D-01 E= -3496.10056495285 Delta-E= -0.000009883979 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10056495285 IErMin= 5 ErrMin= 5.29D-05 ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-06 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02 0.563D-01 0.489D-01 0.411D+00 0.490D+00 Coeff: -0.618D-02 0.563D-01 0.489D-01 0.411D+00 0.490D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=2.16D-04 DE=-9.88D-06 OVMax= 2.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.07D+00 4.56D-01 8.04D-01 6.49D-01 E= -3496.10057035304 Delta-E= -0.000005400181 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10057035304 IErMin= 6 ErrMin= 6.83D-06 ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 7.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.424D-02 0.922D-02 0.136D+00 0.232D+00 0.620D+00 Coeff: -0.105D-02 0.424D-02 0.922D-02 0.136D+00 0.232D+00 0.620D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=6.67D-05 DE=-5.40D-06 OVMax= 1.47D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.84D-07 CP: 1.00D+00 1.07D+00 4.59D-01 8.19D-01 6.78D-01 CP: 6.91D-01 E= -3496.10057053270 Delta-E= -0.000000179667 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10057053270 IErMin= 7 ErrMin= 4.73D-06 ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-08 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.580D-02-0.121D-02 0.267D-01 0.757D-01 0.387D+00 Coeff-Com: 0.518D+00 Coeff: 0.214D-03-0.580D-02-0.121D-02 0.267D-01 0.757D-01 0.387D+00 Coeff: 0.518D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=5.13D-05 DE=-1.80D-07 OVMax= 1.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 1.07D+00 4.59D-01 8.20D-01 6.87D-01 CP: 7.70D-01 5.46D-01 E= -3496.10057059138 Delta-E= -0.000000058677 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10057059138 IErMin= 8 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 8.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.454D-02-0.196D-02 0.169D-02 0.230D-01 0.183D+00 Coeff-Com: 0.343D+00 0.455D+00 Coeff: 0.274D-03-0.454D-02-0.196D-02 0.169D-02 0.230D-01 0.183D+00 Coeff: 0.343D+00 0.455D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.51D-05 DE=-5.87D-08 OVMax= 3.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.84D-08 CP: 1.00D+00 1.07D+00 4.59D-01 8.20D-01 6.91D-01 CP: 7.79D-01 6.26D-01 5.95D-01 E= -3496.10057060204 Delta-E= -0.000000010663 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10057060204 IErMin= 9 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-10 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-04-0.134D-02-0.740D-03-0.263D-02 0.804D-03 0.354D-01 Coeff-Com: 0.951D-01 0.218D+00 0.655D+00 Coeff: 0.984D-04-0.134D-02-0.740D-03-0.263D-02 0.804D-03 0.354D-01 Coeff: 0.951D-01 0.218D+00 0.655D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.60D-08 MaxDP=3.28D-06 DE=-1.07D-08 OVMax= 4.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 1.07D+00 4.59D-01 8.20D-01 6.91D-01 CP: 7.84D-01 6.35D-01 6.52D-01 7.97D-01 E= -3496.10057060282 Delta-E= -0.000000000779 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.10057060282 IErMin=10 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 6.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04-0.127D-03-0.139D-03-0.155D-02-0.229D-02-0.317D-02 Coeff-Com: 0.913D-02 0.610D-01 0.355D+00 0.582D+00 Coeff: 0.172D-04-0.127D-03-0.139D-03-0.155D-02-0.229D-02-0.317D-02 Coeff: 0.913D-02 0.610D-01 0.355D+00 0.582D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.02D-06 DE=-7.79D-10 OVMax= 2.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.56D-09 CP: 1.00D+00 1.07D+00 4.59D-01 8.20D-01 6.91D-01 CP: 7.84D-01 6.37D-01 6.67D-01 8.64D-01 7.15D-01 E= -3496.10057060266 Delta-E= 0.000000000156 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.10057060282 IErMin=11 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-06 0.777D-04-0.113D-05-0.660D-03-0.148D-02-0.609D-02 Coeff-Com: -0.549D-02 0.116D-01 0.140D+00 0.353D+00 0.509D+00 Coeff: -0.638D-06 0.777D-04-0.113D-05-0.660D-03-0.148D-02-0.609D-02 Coeff: -0.549D-02 0.116D-01 0.140D+00 0.353D+00 0.509D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=6.88D-07 DE= 1.56D-10 OVMax= 1.20D-06 SCF Done: E(RB3LYP) = -3496.10057060 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0075 KE= 3.470091989782D+03 PE=-2.675746460604D+04 EE= 1.049879653782D+04 Leave Link 502 at Thu Oct 23 15:28:21 2014, MaxMem= 1048576000 cpu: 5051.7 (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 Oct 23 15:28:22 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 15:28:22 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 15:31:32 2014, MaxMem= 1048576000 cpu: 1519.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-6.37148865D-01-3.78135244D-01 1.58787020D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804115 0.000505476 0.000578340 2 6 -0.000630760 0.000196229 0.001279592 3 6 -0.000332675 -0.000298517 0.000587149 4 6 0.000035252 0.000587307 -0.000015261 5 6 0.000462410 -0.000394336 0.000358324 6 1 -0.000189767 -0.000019822 0.000131347 7 1 -0.000051308 -0.000179369 0.000247602 8 1 0.000054676 0.000069353 0.000505214 9 1 0.000771545 0.000539004 0.000552241 10 8 -0.000107638 -0.001568970 -0.000783115 11 8 0.000549378 0.002161814 -0.001296896 12 8 -0.000590908 -0.000154914 0.000736516 13 1 0.000192584 -0.000393394 -0.000051661 14 8 -0.000159911 -0.000053654 -0.000144843 15 1 0.000251999 0.000117863 -0.000051557 16 6 -0.000576691 -0.000043098 -0.000153587 17 8 -0.000167790 0.000375250 0.000167388 18 8 -0.000857382 -0.001430595 0.001373477 19 6 -0.000459049 0.000965338 -0.000576221 20 1 -0.000431528 -0.000012644 -0.000335301 21 1 -0.000021028 -0.000040323 0.000037490 22 1 0.000054228 -0.000183176 -0.000144062 23 6 0.000443044 -0.001606324 0.001378435 24 6 0.000505578 -0.000333098 0.001119914 25 6 0.000584626 -0.000075683 0.000186655 26 6 0.000266104 0.000519782 -0.000745101 27 6 0.000432806 -0.001209007 0.000242918 28 1 0.000314578 0.000889665 0.000288665 29 1 0.000018359 -0.000029226 0.000279155 30 1 0.000162219 -0.000190852 -0.000080952 31 1 0.000107758 -0.000222182 -0.000189966 32 1 0.000813481 0.000792785 0.000045185 33 8 -0.000595779 -0.000491746 -0.003646614 34 8 0.000436534 0.000292547 -0.000091342 35 8 0.000070635 -0.000134260 -0.000198626 36 1 0.000417372 0.000733335 -0.000255696 37 8 -0.000354307 -0.000382857 -0.000814264 38 1 -0.000020693 0.000042299 -0.000036235 39 6 -0.000551640 0.002183053 -0.003812406 40 8 -0.000060969 -0.000494845 0.001505021 41 8 -0.002864340 0.000482978 -0.000264305 42 6 -0.002156646 0.000357460 0.000357528 43 6 -0.001276967 -0.000764325 0.000292828 44 6 -0.000337636 -0.000150075 0.000292777 45 6 0.000344822 -0.000494368 -0.000298765 46 6 -0.000002842 0.000653477 0.001251126 47 1 -0.000574328 -0.000601198 0.000140714 48 1 0.000160366 -0.000233669 -0.000002156 49 1 0.000219196 -0.000278913 0.000234260 50 1 0.000197152 -0.000029117 -0.000235853 51 1 -0.000005786 -0.000162844 0.000311865 52 8 0.000028127 -0.000361436 -0.000122516 53 8 -0.000003351 -0.000314385 -0.001290644 54 8 0.000094506 -0.000307615 -0.000186086 55 1 -0.000013089 0.000053973 -0.000115932 56 8 0.000334193 -0.000896207 0.000127900 57 1 0.000516442 0.000277644 0.000286899 58 6 0.001912417 0.001277090 0.000417578 59 8 -0.000457697 -0.000160780 0.000023584 60 8 -0.000921922 -0.000179619 -0.000230906 61 6 -0.000121165 -0.000092444 0.000143388 62 1 0.000058938 -0.000079037 0.000009411 63 1 0.000046555 0.000020651 -0.000146500 64 1 -0.000120072 -0.000171590 0.000180380 65 6 0.000169486 -0.000336535 -0.000639994 66 6 0.000194171 0.000107286 -0.000352427 67 6 -0.000268290 -0.000246536 -0.000201555 68 6 0.000014678 -0.000052572 0.000160565 69 6 -0.000861081 0.000757082 0.000124726 70 1 0.000151818 0.000284777 0.000321247 71 1 0.000093665 0.000149339 0.000058023 72 1 -0.000391345 0.000384985 -0.000079143 73 1 0.000107189 -0.000007845 0.000032626 74 1 0.000141980 0.000004397 0.000051445 75 8 -0.000331303 -0.000104595 0.000752611 76 8 0.000246553 -0.000432172 0.000183814 77 1 -0.000098074 -0.000039023 0.000050951 78 8 -0.000065830 0.000344120 -0.000012975 79 1 0.000109647 0.000037063 -0.000078341 80 8 -0.000165719 0.000055545 0.000430687 81 1 0.000395441 0.000047283 -0.000222905 82 6 0.001785573 0.000314439 -0.002193186 83 8 -0.001195870 0.000437284 0.000710725 84 8 -0.000494392 -0.000748480 0.001038005 85 6 0.000102228 -0.000293273 -0.000021478 86 1 0.000007919 0.000057603 0.000013687 87 1 0.000002856 0.000076205 0.000006772 88 1 0.000016135 0.000011661 0.000040685 89 6 0.000110575 0.000341960 0.000276264 90 1 0.000011261 0.000031438 -0.000081399 91 1 0.000006017 -0.000151239 -0.000097834 92 1 -0.000098516 -0.000122642 -0.000017972 93 19 0.003656895 0.000218586 0.000392879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003812406 RMS 0.000694190 Leave Link 716 at Thu Oct 23 15:31:32 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009646244 RMS 0.001215348 Search for a local minimum. Step number 35 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12153D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 34 35 DE= -6.59D-04 DEPred=-1.41D-03 R= 4.66D-01 Trust test= 4.66D-01 RLast= 3.53D-01 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 ITU= 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00247 0.00313 0.00354 0.00407 Eigenvalues --- 0.00433 0.00508 0.00529 0.00587 0.00655 Eigenvalues --- 0.00815 0.00912 0.00944 0.01030 0.01071 Eigenvalues --- 0.01186 0.01287 0.01328 0.01415 0.01455 Eigenvalues --- 0.01490 0.01494 0.01503 0.01510 0.01524 Eigenvalues --- 0.01554 0.01580 0.01592 0.01632 0.01646 Eigenvalues --- 0.01704 0.01711 0.01815 0.01865 0.02061 Eigenvalues --- 0.02132 0.02192 0.02224 0.02239 0.02282 Eigenvalues --- 0.02656 0.02695 0.02869 0.03085 0.03178 Eigenvalues --- 0.03378 0.03416 0.03581 0.03738 0.03829 Eigenvalues --- 0.04162 0.04261 0.04351 0.04431 0.04464 Eigenvalues --- 0.04549 0.04636 0.04777 0.04853 0.04865 Eigenvalues --- 0.04949 0.04983 0.05075 0.05125 0.05248 Eigenvalues --- 0.05325 0.05429 0.05434 0.05547 0.05617 Eigenvalues --- 0.05747 0.05853 0.05939 0.06076 0.06183 Eigenvalues --- 0.06293 0.06449 0.06538 0.06562 0.06758 Eigenvalues --- 0.06850 0.06958 0.07027 0.07055 0.07123 Eigenvalues --- 0.07201 0.07218 0.07248 0.07460 0.07661 Eigenvalues --- 0.07831 0.08037 0.08280 0.08354 0.09111 Eigenvalues --- 0.09196 0.09393 0.09698 0.09857 0.10235 Eigenvalues --- 0.10328 0.10345 0.10390 0.10521 0.10733 Eigenvalues --- 0.10778 0.10781 0.10827 0.10943 0.11447 Eigenvalues --- 0.11839 0.12123 0.12611 0.13114 0.14472 Eigenvalues --- 0.14784 0.14906 0.15476 0.15679 0.15712 Eigenvalues --- 0.15897 0.15970 0.15978 0.15992 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16011 0.16017 Eigenvalues --- 0.16046 0.16084 0.16100 0.16267 0.16570 Eigenvalues --- 0.16949 0.17062 0.17298 0.17665 0.17861 Eigenvalues --- 0.18344 0.18648 0.19265 0.19444 0.19672 Eigenvalues --- 0.19750 0.19891 0.20078 0.20159 0.20472 Eigenvalues --- 0.21149 0.22636 0.23120 0.23438 0.23903 Eigenvalues --- 0.24017 0.24192 0.24859 0.24904 0.24962 Eigenvalues --- 0.24991 0.24998 0.25009 0.25019 0.25140 Eigenvalues --- 0.25309 0.25399 0.25572 0.25773 0.26079 Eigenvalues --- 0.26114 0.26268 0.26327 0.26600 0.26681 Eigenvalues --- 0.27187 0.27271 0.27409 0.28920 0.29209 Eigenvalues --- 0.29360 0.30254 0.30688 0.30788 0.31123 Eigenvalues --- 0.31141 0.31278 0.31462 0.31502 0.31561 Eigenvalues --- 0.31616 0.31619 0.31698 0.31738 0.31837 Eigenvalues --- 0.31902 0.31916 0.31944 0.31981 0.32095 Eigenvalues --- 0.32202 0.32220 0.33301 0.33519 0.33681 Eigenvalues --- 0.33996 0.34211 0.34226 0.34227 0.34239 Eigenvalues --- 0.34242 0.34245 0.34341 0.34417 0.34452 Eigenvalues --- 0.34465 0.37681 0.38556 0.39075 0.39607 Eigenvalues --- 0.40212 0.40452 0.40707 0.41624 0.41891 Eigenvalues --- 0.42329 0.42624 0.42794 0.43033 0.43232 Eigenvalues --- 0.43324 0.43422 0.43696 0.43996 0.44129 Eigenvalues --- 0.44172 0.44371 0.44960 0.45335 0.45641 Eigenvalues --- 0.45768 0.46343 0.48524 0.48834 0.51000 Eigenvalues --- 0.51667 0.52628 0.53058 0.54491 0.55355 Eigenvalues --- 0.56513 0.57503 0.57760 0.57959 0.58011 Eigenvalues --- 0.58074 0.58125 0.58175 0.61138 0.69128 Eigenvalues --- 0.73855 0.79177 0.96124 0.97457 0.98794 Eigenvalues --- 0.99130 2.44812 5.26372 RFO step: Lambda=-1.35069978D-03 EMin= 1.56969073D-03 Quartic linear search produced a step of -0.32599. Iteration 1 RMS(Cart)= 0.06265073 RMS(Int)= 0.00070505 Iteration 2 RMS(Cart)= 0.00174585 RMS(Int)= 0.00003139 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00003139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003139 ITry= 1 IFail=0 DXMaxC= 3.16D-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 2.53499 -0.00064 0.00000 0.00074 0.00075 2.53575 R2 2.56731 0.00247 0.00013 -0.00100 -0.00087 2.56644 R3 2.84752 -0.00224 -0.00043 -0.00137 -0.00179 2.84573 R4 2.89487 0.00185 0.00078 0.00122 0.00199 2.89686 R5 2.06155 -0.00079 0.00071 -0.00257 -0.00186 2.05969 R6 2.74096 0.00088 -0.00185 0.00361 0.00176 2.74272 R7 2.63987 0.00450 0.00006 0.00178 0.00184 2.64171 R8 2.89189 -0.00064 -0.00012 -0.00008 -0.00020 2.89169 R9 2.07617 0.00010 -0.00008 0.00082 0.00074 2.07691 R10 2.67206 -0.00050 -0.00082 0.00144 0.00061 2.67268 R11 2.85346 -0.00150 0.00037 -0.00121 -0.00082 2.85264 R12 2.07400 0.00007 0.00016 0.00008 0.00025 2.07425 R13 2.70171 -0.00006 0.00000 -0.00028 -0.00029 2.70142 R14 2.04684 0.00051 0.00007 -0.00007 0.00001 2.04685 R15 2.72166 0.00337 -0.00018 0.00260 0.00243 2.72409 R16 1.83519 -0.00007 -0.00041 0.00082 0.00042 1.83561 R17 1.83282 -0.00014 0.00002 -0.00049 -0.00047 1.83236 R18 2.52159 -0.00151 0.00000 0.00002 0.00002 2.52161 R19 2.30881 -0.00211 -0.00028 0.00029 0.00001 2.30882 R20 2.72627 -0.00073 0.00037 -0.00224 -0.00188 2.72439 R21 2.06131 0.00044 -0.00044 0.00183 0.00140 2.06271 R22 2.06086 0.00002 0.00022 -0.00052 -0.00030 2.06056 R23 2.06568 -0.00020 -0.00015 0.00006 -0.00010 2.06558 R24 2.95009 0.00112 -0.00090 0.00025 -0.00066 2.94943 R25 2.06935 -0.00020 0.00007 0.00004 0.00011 2.06946 R26 2.67994 0.00354 0.00094 -0.00016 0.00077 2.68070 R27 2.90006 0.00120 -0.00075 0.00379 0.00304 2.90310 R28 2.91311 -0.00038 0.00128 -0.00234 -0.00106 2.91205 R29 2.06128 -0.00100 0.00057 -0.00208 -0.00151 2.05977 R30 2.69145 0.00316 0.00030 0.00236 0.00267 2.69412 R31 2.65170 -0.00154 -0.00051 0.00120 0.00070 2.65240 R32 2.91524 0.00014 -0.00224 0.00623 0.00398 2.91923 R33 2.07500 0.00026 0.00003 0.00077 0.00080 2.07579 R34 2.67138 0.00010 0.00110 -0.00337 -0.00227 2.66912 R35 2.89411 -0.00027 -0.00188 0.00244 0.00058 2.89469 R36 2.08070 0.00012 -0.00021 0.00109 0.00088 2.08159 R37 2.67677 0.00031 -0.00016 0.00081 0.00065 2.67742 R38 2.06685 0.00000 -0.00013 0.00074 0.00061 2.06746 R39 5.33567 0.00248 0.00432 0.04569 0.05002 5.38569 R40 2.72363 -0.00225 -0.00064 -0.00191 -0.00255 2.72108 R41 1.85268 -0.00007 -0.00024 -0.00006 -0.00030 1.85238 R42 1.83648 -0.00004 -0.00002 -0.00025 -0.00028 1.83621 R43 2.51628 -0.00064 -0.00059 0.00200 0.00140 2.51769 R44 2.30120 -0.00192 -0.00085 0.00133 0.00048 2.30168 R45 2.73422 0.00013 -0.00033 0.00032 -0.00001 2.73420 R46 2.91739 -0.00215 -0.00174 -0.00018 -0.00193 2.91546 R47 2.07470 -0.00034 -0.00015 0.00021 0.00006 2.07476 R48 2.70006 -0.00101 -0.00100 0.00280 0.00180 2.70186 R49 2.88186 0.00012 0.00117 -0.00234 -0.00117 2.88069 R50 2.89481 0.00009 -0.00058 0.00089 0.00031 2.89511 R51 2.07053 0.00021 0.00098 -0.00110 -0.00012 2.07041 R52 2.72356 -0.00021 -0.00076 0.00166 0.00090 2.72446 R53 2.63923 -0.00071 -0.00089 0.00242 0.00153 2.64076 R54 2.93428 -0.00103 -0.00170 0.00112 -0.00058 2.93370 R55 2.07889 0.00017 0.00024 0.00003 0.00028 2.07917 R56 2.67899 0.00022 0.00042 -0.00091 -0.00049 2.67851 R57 2.91485 0.00192 0.00008 0.00508 0.00516 2.92001 R58 2.07446 0.00002 -0.00013 0.00090 0.00077 2.07524 R59 2.69975 0.00006 -0.00051 0.00055 0.00004 2.69980 R60 2.05894 0.00012 0.00026 0.00008 0.00034 2.05928 R61 2.72096 0.00050 0.00036 0.00073 0.00109 2.72205 R62 1.83935 -0.00005 0.00009 -0.00065 -0.00056 1.83879 R63 1.83467 0.00003 -0.00012 0.00010 -0.00002 1.83465 R64 2.55343 -0.00023 -0.00027 0.00091 0.00064 2.55407 R65 2.27974 0.00047 -0.00017 0.00037 0.00020 2.27994 R66 2.73740 -0.00031 -0.00028 0.00019 -0.00009 2.73731 R67 2.06098 0.00001 0.00021 -0.00052 -0.00031 2.06067 R68 2.06382 -0.00002 0.00007 -0.00024 -0.00018 2.06364 R69 2.05996 -0.00005 0.00011 -0.00029 -0.00018 2.05979 R70 2.89267 0.00029 -0.00073 0.00307 0.00233 2.89500 R71 2.07972 0.00037 0.00003 0.00106 0.00109 2.08081 R72 2.68870 -0.00052 0.00058 -0.00304 -0.00246 2.68625 R73 2.89173 0.00014 0.00018 -0.00012 0.00005 2.89178 R74 2.90921 0.00041 -0.00022 0.00116 0.00094 2.91016 R75 2.06803 0.00011 -0.00001 0.00058 0.00057 2.06860 R76 2.67499 -0.00015 0.00009 -0.00113 -0.00104 2.67396 R77 2.67340 -0.00003 0.00005 -0.00059 -0.00055 2.67286 R78 2.91046 0.00031 0.00105 -0.00136 -0.00031 2.91015 R79 2.07006 -0.00009 -0.00003 0.00051 0.00048 2.07054 R80 2.66285 0.00038 -0.00003 0.00001 -0.00001 2.66284 R81 2.90805 0.00048 0.00245 -0.00465 -0.00221 2.90585 R82 2.06923 0.00016 0.00021 0.00015 0.00036 2.06958 R83 2.69284 -0.00027 0.00037 -0.00112 -0.00075 2.69208 R84 2.07094 -0.00007 0.00060 -0.00127 -0.00068 2.07026 R85 1.83443 -0.00005 0.00004 -0.00045 -0.00041 1.83402 R86 1.83881 -0.00005 0.00005 -0.00046 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-0.00112 -0.00141 -2.89469 D219 -0.80451 0.00015 -0.00029 0.00142 0.00113 -0.80338 D220 1.23901 -0.00019 -0.00002 -0.00032 -0.00034 1.23867 D221 -0.90129 0.00015 0.00209 0.00213 0.00422 -0.89706 D222 1.16349 0.00024 0.00161 0.00883 0.01044 1.17393 D223 -3.07893 0.00003 0.00059 0.00831 0.00890 -3.07003 D224 1.14935 0.00007 0.00175 0.00303 0.00478 1.15413 D225 -3.06906 0.00016 0.00126 0.00973 0.01099 -3.05807 D226 -1.02829 -0.00004 0.00024 0.00921 0.00946 -1.01884 D227 -3.07189 0.00004 0.00108 0.00204 0.00313 -3.06877 D228 -1.00712 0.00012 0.00060 0.00874 0.00934 -0.99778 D229 1.03365 -0.00008 -0.00042 0.00822 0.00780 1.04145 D230 -0.84058 0.00002 0.00051 -0.00162 -0.00111 -0.84169 D231 1.32119 0.00006 0.00221 -0.00217 0.00003 1.32122 D232 -2.88241 0.00012 0.00128 -0.00126 0.00002 -2.88239 D233 -1.14418 0.00012 0.00031 -0.01076 -0.01045 -1.15463 D234 0.92773 -0.00013 -0.00152 -0.00788 -0.00939 0.91833 D235 3.03182 -0.00010 -0.00289 -0.00694 -0.00982 3.02200 D236 3.06486 0.00003 -0.00029 -0.01459 -0.01489 3.04997 D237 -1.14642 -0.00023 -0.00212 -0.01171 -0.01384 -1.16025 D238 0.95768 -0.00020 -0.00349 -0.01077 -0.01426 0.94341 D239 1.04262 0.00003 0.00062 -0.01402 -0.01341 1.02921 D240 3.11452 -0.00023 -0.00121 -0.01114 -0.01235 3.10217 D241 -1.06457 -0.00020 -0.00258 -0.01020 -0.01278 -1.07735 D242 0.98085 -0.00016 -0.00115 -0.00262 -0.00377 0.97708 D243 -1.18486 -0.00009 -0.00159 -0.00149 -0.00309 -1.18795 D244 3.05305 -0.00022 -0.00088 -0.00347 -0.00435 3.04870 D245 3.10797 -0.00045 -0.00334 -0.02525 -0.02866 3.07931 D246 -0.00699 0.00051 0.00610 0.01580 0.02196 0.01497 D247 1.07113 0.00001 0.00022 -0.00010 0.00012 1.07125 D248 -3.12705 -0.00001 -0.00002 0.00014 0.00012 -3.12694 D249 -1.03775 -0.00004 -0.00012 -0.00007 -0.00019 -1.03794 Item Value Threshold Converged? Maximum Force 0.009646 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.316016 0.001800 NO RMS Displacement 0.063048 0.001200 NO Predicted change in Energy=-9.349286D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:31:33 2014, MaxMem= 1048576000 cpu: 7.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.265507 -0.644601 1.983266 2 6 0 -4.572545 -0.718307 -0.081168 3 6 0 -5.688197 -0.077047 0.751928 4 6 0 -5.728828 -0.678643 2.158340 5 6 0 -4.350566 -0.637141 2.772682 6 1 0 -6.640115 -0.301254 0.250431 7 1 0 -6.422810 -0.073245 2.755591 8 1 0 -4.243498 -0.542669 3.846374 9 1 0 -4.813393 -1.744468 -0.358571 10 8 0 -3.306201 -0.721747 0.627968 11 8 0 -4.388338 0.107395 -1.194048 12 8 0 -5.481806 1.315362 0.889413 13 1 0 -5.349035 1.655704 -0.010632 14 8 0 -6.210242 -2.014736 1.995087 15 1 0 -6.370863 -2.396197 2.871953 16 6 0 -1.850450 -0.386176 2.428850 17 8 0 -1.386221 -0.883786 3.576650 18 8 0 -1.111932 0.320985 1.760083 19 6 0 -1.982906 -1.984966 4.290670 20 1 0 -2.601235 -2.599154 3.633479 21 1 0 -1.143931 -2.565345 4.675717 22 1 0 -2.576716 -1.606385 5.126639 23 6 0 -2.881431 0.690281 -3.003608 24 6 0 -1.358751 -0.650603 -1.742867 25 6 0 -2.078660 -1.994547 -1.966921 26 6 0 -3.411449 -1.723091 -2.699285 27 6 0 -3.972523 -0.310428 -2.509538 28 1 0 -3.028669 0.844785 -4.077721 29 1 0 -2.282204 -2.418837 -0.974364 30 1 0 -3.153292 -1.766586 -3.769251 31 1 0 -4.853730 -0.205987 -3.149471 32 1 0 -1.784541 -0.203943 -0.844391 33 8 0 -1.552647 0.215209 -2.858796 34 8 0 0.015670 -0.716743 -1.465994 35 8 0 -1.390322 -2.927848 -2.773220 36 1 0 -0.622206 -3.246330 -2.254150 37 8 0 -4.417181 -2.678818 -2.412072 38 1 0 -4.067196 -3.546048 -2.675859 39 6 0 -3.021293 2.052519 -2.307318 40 8 0 -4.148960 2.661657 -2.671117 41 8 0 -2.204073 2.522515 -1.536106 42 6 0 1.942418 0.101802 -2.653930 43 6 0 2.688573 -0.492491 -0.399499 44 6 0 2.961755 -1.842565 -1.070159 45 6 0 1.811963 -2.275911 -2.018991 46 6 0 0.959971 -1.076637 -2.491750 47 1 0 2.804850 -0.236307 -3.243264 48 1 0 3.061469 -2.581087 -0.260721 49 1 0 2.295263 -2.703299 -2.907659 50 1 0 0.449871 -1.296724 -3.429227 51 1 0 1.845628 -0.588111 0.293803 52 8 0 2.376617 0.534377 -1.362198 53 8 0 3.841470 -0.104128 0.288115 54 8 0 4.139276 -1.769127 -1.855709 55 1 0 4.819652 -1.344017 -1.305085 56 8 0 0.950291 -3.237156 -1.406922 57 1 0 1.433491 -4.075766 -1.330724 58 6 0 1.339940 1.261062 -3.439366 59 8 0 1.194143 2.390033 -2.710753 60 8 0 1.059722 1.155416 -4.608102 61 6 0 0.720764 3.542098 -3.450260 62 1 0 1.265929 3.637082 -4.389874 63 1 0 -0.347010 3.435196 -3.652655 64 1 0 0.907265 4.398761 -2.802626 65 6 0 4.840671 0.092443 2.459498 66 6 0 6.146635 1.984157 1.863982 67 6 0 5.046885 2.558295 0.951576 68 6 0 3.666349 2.061218 1.419107 69 6 0 3.673017 0.530943 1.569985 70 1 0 4.661238 0.491062 3.470124 71 1 0 5.225704 2.183904 -0.062513 72 1 0 3.442685 2.500842 2.396919 73 1 0 2.733322 0.188722 2.017257 74 1 0 7.135556 2.186655 1.440545 75 8 0 6.083364 0.574208 1.965251 76 8 0 5.983864 2.624217 3.114741 77 1 0 6.778400 2.468627 3.649918 78 8 0 5.136355 3.962897 0.883089 79 1 0 5.217535 4.277857 1.799944 80 8 0 2.618648 2.487302 0.552947 81 1 0 2.841235 2.178468 -0.346459 82 6 0 4.872292 -1.432603 2.581746 83 8 0 6.091964 -1.906842 2.833782 84 8 0 3.860665 -2.103777 2.532387 85 6 0 6.177625 -3.331969 3.040377 86 1 0 5.851343 -3.865659 2.144329 87 1 0 7.228993 -3.530411 3.244803 88 1 0 5.553804 -3.631839 3.885677 89 6 0 -4.407356 3.961207 -2.089859 90 1 0 -3.627007 4.665526 -2.386546 91 1 0 -5.373352 4.267828 -2.487701 92 1 0 -4.439634 3.890192 -1.000109 93 19 0 0.016616 1.853417 -0.040952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761149 0.0360315 0.0328829 Leave Link 202 at Thu Oct 23 15:31:33 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9293.2010840514 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= 93 NActive= 93 NUniq= 93 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 Oct 23 15:31:34 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 805 815 816 822 822 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:31:40 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 15:31:40 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.014897 -0.005471 -0.009762 Rot= 1.000000 -0.000501 -0.000191 -0.000067 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87191812592 Leave Link 401 at Thu Oct 23 15:32:08 2014, MaxMem= 1048576000 cpu: 218.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.08119192243 DIIS: error= 2.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08119192243 IErMin= 1 ErrMin= 2.01D-03 ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 GapD= 0.900 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.03D-04 MaxDP=1.49D-02 OVMax= 1.91D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.03D-04 CP: 1.00D+00 E= -3496.10056525458 Delta-E= -0.019373332152 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10056525458 IErMin= 2 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: -0.444D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.443D-01 0.104D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=5.36D-03 DE=-1.94D-02 OVMax= 8.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.65D-05 CP: 1.00D+00 1.05D+00 E= -3496.10034226163 Delta-E= 0.000222992952 Rises=F Damp=F DIIS: error= 6.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10056525458 IErMin= 2 ErrMin= 2.86D-04 ErrMax= 6.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-04 BMatP= 2.84D-04 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: -0.495D-01 0.678D+00 0.371D+00 Coeff-En: 0.000D+00 0.637D+00 0.363D+00 Coeff: -0.143D-01 0.649D+00 0.365D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=4.37D-03 DE= 2.23D-04 OVMax= 6.73D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 1.07D+00 4.29D-01 E= -3496.10089804587 Delta-E= -0.000555784247 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10089804587 IErMin= 4 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 2.84D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.204D-01 0.228D+00 0.202D+00 0.591D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.203D-01 0.228D+00 0.201D+00 0.591D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=8.31D-04 DE=-5.56D-04 OVMax= 1.42D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.22D-06 CP: 1.00D+00 1.08D+00 4.65D-01 6.83D-01 E= -3496.10091681839 Delta-E= -0.000018772522 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10091681839 IErMin= 5 ErrMin= 4.06D-05 ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 2.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.551D-01 0.775D-01 0.371D+00 0.503D+00 Coeff: -0.615D-02 0.551D-01 0.775D-01 0.371D+00 0.503D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=2.01D-04 DE=-1.88D-05 OVMax= 3.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.08D+00 4.74D-01 7.81D-01 6.46D-01 E= -3496.10092089138 Delta-E= -0.000004072983 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10092089138 IErMin= 6 ErrMin= 9.86D-06 ErrMax= 9.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 5.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-03 0.637D-03 0.156D-01 0.115D+00 0.240D+00 0.629D+00 Coeff: -0.733D-03 0.637D-03 0.156D-01 0.115D+00 0.240D+00 0.629D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=6.62D-05 DE=-4.07D-06 OVMax= 1.31D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.16D-07 CP: 1.00D+00 1.08D+00 4.78D-01 7.93D-01 6.86D-01 CP: 7.14D-01 E= -3496.10092105068 Delta-E= -0.000000159307 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10092105068 IErMin= 7 ErrMin= 6.30D-06 ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.703D-02 0.188D-05 0.261D-01 0.899D-01 0.404D+00 Coeff-Com: 0.487D+00 Coeff: 0.312D-03-0.703D-02 0.188D-05 0.261D-01 0.899D-01 0.404D+00 Coeff: 0.487D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=4.85D-05 DE=-1.59D-07 OVMax= 8.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.08D+00 4.78D-01 7.96D-01 6.95D-01 CP: 7.75D-01 5.87D-01 E= -3496.10092110590 Delta-E= -0.000000055212 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10092110590 IErMin= 8 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-09 BMatP= 7.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.473D-02-0.210D-02 0.154D-02 0.258D-01 0.176D+00 Coeff-Com: 0.308D+00 0.495D+00 Coeff: 0.301D-03-0.473D-02-0.210D-02 0.154D-02 0.258D-01 0.176D+00 Coeff: 0.308D+00 0.495D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.38D-05 DE=-5.52D-08 OVMax= 2.01D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.21D-08 CP: 1.00D+00 1.08D+00 4.78D-01 7.96D-01 6.98D-01 CP: 7.88D-01 6.53D-01 6.93D-01 E= -3496.10092111329 Delta-E= -0.000000007392 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10092111329 IErMin= 9 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-10 BMatP= 9.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.989D-04-0.124D-02-0.101D-02-0.315D-02-0.114D-02 0.263D-01 Coeff-Com: 0.801D-01 0.255D+00 0.645D+00 Coeff: 0.989D-04-0.124D-02-0.101D-02-0.315D-02-0.114D-02 0.263D-01 Coeff: 0.801D-01 0.255D+00 0.645D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=3.85D-06 DE=-7.39D-09 OVMax= 5.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.08D+00 4.78D-01 7.96D-01 6.99D-01 CP: 7.95D-01 6.68D-01 7.61D-01 7.80D-01 E= -3496.10092111326 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.10092111329 IErMin=10 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-11 BMatP= 6.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.512D-04-0.239D-03-0.164D-02-0.337D-02-0.634D-02 Coeff-Com: 0.534D-02 0.697D-01 0.318D+00 0.618D+00 Coeff: 0.136D-04-0.512D-04-0.239D-03-0.164D-02-0.337D-02-0.634D-02 Coeff: 0.534D-02 0.697D-01 0.318D+00 0.618D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.85D-06 DE= 2.73D-11 OVMax= 3.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.08D+00 4.78D-01 7.96D-01 6.99D-01 CP: 7.95D-01 6.72D-01 7.77D-01 8.38D-01 7.44D-01 E= -3496.10092111342 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.10092111342 IErMin=11 ErrMin= 7.09D-08 ErrMax= 7.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 7.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-05 0.123D-03-0.313D-04-0.676D-03-0.207D-02-0.750D-02 Coeff-Com: -0.664D-02 0.129D-01 0.125D+00 0.402D+00 0.477D+00 Coeff: -0.325D-05 0.123D-03-0.313D-04-0.676D-03-0.207D-02-0.750D-02 Coeff: -0.664D-02 0.129D-01 0.125D+00 0.402D+00 0.477D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.93D-09 MaxDP=8.35D-07 DE=-1.60D-10 OVMax= 1.77D-06 SCF Done: E(RB3LYP) = -3496.10092111 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0075 KE= 3.470064746108D+03 PE=-2.675885071846D+04 EE= 1.049948396719D+04 Leave Link 502 at Thu Oct 23 15:43:20 2014, MaxMem= 1048576000 cpu: 5362.2 (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 Oct 23 15:43:21 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 15:43:21 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 15:46:33 2014, MaxMem= 1048576000 cpu: 1531.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.60093799D-01-3.48560496D-01 1.78300250D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075921 0.000630194 -0.000424063 2 6 0.000201935 0.001751933 0.000343401 3 6 -0.001027974 -0.000061754 0.000150493 4 6 0.000232955 0.000264188 -0.000234934 5 6 0.000745709 0.000539367 0.000348713 6 1 0.000072950 -0.000030434 0.000143405 7 1 0.000084950 -0.000202006 0.000178476 8 1 0.000149917 -0.000043251 0.000485890 9 1 0.001401834 -0.000699827 0.000255645 10 8 -0.000298546 -0.002010893 -0.001481362 11 8 0.000148576 0.001374443 -0.000344797 12 8 -0.000436878 -0.000262344 0.000496697 13 1 0.000266651 -0.000648149 0.000154552 14 8 -0.000445173 -0.000079434 -0.000330660 15 1 0.000209465 -0.000036300 0.000124353 16 6 -0.000243177 -0.000154980 0.000402193 17 8 -0.000372753 0.000829209 0.000131827 18 8 -0.001285595 -0.000531180 0.000946124 19 6 0.000058574 -0.000403905 -0.000517784 20 1 0.000024081 0.000036882 0.000454697 21 1 -0.000084745 -0.000470488 0.000288149 22 1 0.000005748 0.000247668 -0.000322604 23 6 0.000897667 0.000250281 -0.000342663 24 6 0.000087343 -0.000624614 -0.000220699 25 6 -0.001881383 -0.000273693 0.000842918 26 6 0.000246672 -0.000082779 -0.001525081 27 6 0.000130688 -0.001500698 0.000616752 28 1 0.000258386 0.000310394 0.000211933 29 1 -0.000650430 0.000468933 -0.000123663 30 1 0.000629496 0.000530660 0.000241061 31 1 0.000081537 -0.000460645 0.000210114 32 1 -0.000132710 0.000562657 0.000286395 33 8 -0.000221222 0.000749081 -0.002410695 34 8 0.000896208 -0.000149893 -0.000286029 35 8 0.000111728 0.000368665 -0.000645961 36 1 0.000502422 -0.000920033 -0.000773770 37 8 0.000002330 0.000717424 0.001385530 38 1 0.000121505 0.000009751 0.000089503 39 6 -0.000612485 0.000311397 0.002140737 40 8 0.000206673 -0.000112513 -0.000570758 41 8 0.000423375 -0.000199585 -0.000811492 42 6 -0.000817240 0.000568783 -0.000230584 43 6 -0.000568533 -0.001368189 -0.000270770 44 6 -0.000864238 -0.000046734 0.000125118 45 6 0.000401188 -0.000464059 -0.000153408 46 6 0.000514237 -0.000211660 0.000511517 47 1 -0.000795254 -0.000588638 0.000311896 48 1 0.000129685 -0.000045418 -0.000117648 49 1 0.000078633 0.000250475 0.000254257 50 1 0.000066518 -0.000052859 0.000006267 51 1 -0.000212697 -0.000134695 0.000275357 52 8 0.000750312 0.000203035 0.001233092 53 8 -0.000120707 0.000650021 -0.001230025 54 8 0.000364562 -0.000543125 -0.000033951 55 1 0.000336851 0.000042267 -0.000056338 56 8 0.000762625 0.000104880 0.000792195 57 1 0.000172000 0.000168200 0.000121816 58 6 -0.000537907 0.000916705 0.001133605 59 8 0.000294517 0.000010474 -0.000697817 60 8 -0.000048530 0.000120151 0.000161044 61 6 -0.000405160 -0.000205823 0.000286987 62 1 0.000272637 -0.000027741 -0.000009202 63 1 0.000106699 -0.000033474 -0.000062542 64 1 -0.000116565 0.000058969 -0.000044641 65 6 -0.000495922 -0.000515591 -0.001441723 66 6 0.000574573 0.000185944 -0.000311260 67 6 0.000208317 0.000007259 -0.000093461 68 6 0.000295245 0.000226030 0.000154667 69 6 0.000487276 0.000061017 0.000210761 70 1 0.000170796 -0.000270703 0.000209478 71 1 0.000046637 -0.000024640 0.000193078 72 1 -0.000133128 0.000143740 -0.000087517 73 1 -0.000014781 -0.000210096 0.000105960 74 1 -0.000106241 0.000171712 0.000097399 75 8 -0.000133550 -0.000715517 -0.000027051 76 8 -0.000160724 0.000054500 -0.000148870 77 1 0.000133774 -0.000078077 0.000095518 78 8 -0.000122004 0.000087401 0.000011832 79 1 0.000150765 0.000206105 0.000113276 80 8 -0.000131922 0.000079673 -0.000011079 81 1 -0.000145930 -0.000039039 -0.000446598 82 6 -0.000403125 0.001070057 0.003726752 83 8 -0.000297395 0.000785206 -0.001132026 84 8 0.000017536 -0.001213092 -0.001226359 85 6 0.000266731 -0.000537983 -0.000065936 86 1 0.000050481 0.000104191 0.000017945 87 1 -0.000031593 0.000044706 -0.000045944 88 1 -0.000027549 0.000134637 0.000050063 89 6 0.000427324 0.000045403 -0.000243679 90 1 -0.000058575 0.000056255 0.000098971 91 1 -0.000007952 -0.000070560 -0.000100813 92 1 0.000026611 -0.000071662 0.000155583 93 19 -0.000931532 0.000917852 -0.001727738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003726752 RMS 0.000602761 Leave Link 716 at Thu Oct 23 15:46:33 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 0.004170358 RMS 0.000760742 Search for a local minimum. Step number 36 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76074D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 34 35 36 DE= -3.51D-04 DEPred=-9.35D-04 R= 3.75D-01 Trust test= 3.75D-01 RLast= 2.79D-01 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 ITU= -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00221 0.00314 0.00359 0.00402 Eigenvalues --- 0.00430 0.00507 0.00528 0.00574 0.00626 Eigenvalues --- 0.00829 0.00934 0.00976 0.01006 0.01130 Eigenvalues --- 0.01169 0.01283 0.01355 0.01425 0.01462 Eigenvalues --- 0.01494 0.01500 0.01504 0.01510 0.01530 Eigenvalues --- 0.01554 0.01581 0.01608 0.01640 0.01657 Eigenvalues --- 0.01706 0.01711 0.01848 0.01882 0.02081 Eigenvalues --- 0.02151 0.02222 0.02224 0.02233 0.02412 Eigenvalues --- 0.02633 0.02695 0.02983 0.03139 0.03255 Eigenvalues --- 0.03412 0.03514 0.03567 0.03817 0.03872 Eigenvalues --- 0.04174 0.04349 0.04380 0.04446 0.04542 Eigenvalues --- 0.04567 0.04622 0.04842 0.04865 0.04925 Eigenvalues --- 0.04964 0.04994 0.05093 0.05121 0.05249 Eigenvalues --- 0.05330 0.05413 0.05440 0.05609 0.05627 Eigenvalues --- 0.05827 0.05902 0.05947 0.06159 0.06179 Eigenvalues --- 0.06299 0.06428 0.06546 0.06661 0.06790 Eigenvalues --- 0.06846 0.07017 0.07061 0.07086 0.07122 Eigenvalues --- 0.07205 0.07222 0.07278 0.07482 0.07665 Eigenvalues --- 0.07856 0.08033 0.08295 0.08493 0.09076 Eigenvalues --- 0.09200 0.09485 0.09673 0.09751 0.10275 Eigenvalues --- 0.10324 0.10343 0.10388 0.10540 0.10763 Eigenvalues --- 0.10780 0.10787 0.10830 0.11022 0.11321 Eigenvalues --- 0.11973 0.12165 0.12689 0.13534 0.14468 Eigenvalues --- 0.14829 0.14996 0.15655 0.15706 0.15830 Eigenvalues --- 0.15852 0.15968 0.15979 0.15991 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16002 0.16007 0.16010 0.16014 0.16024 Eigenvalues --- 0.16043 0.16096 0.16165 0.16333 0.16784 Eigenvalues --- 0.16910 0.17151 0.17235 0.17525 0.17870 Eigenvalues --- 0.18597 0.18900 0.19264 0.19514 0.19675 Eigenvalues --- 0.19729 0.19981 0.20086 0.20358 0.20458 Eigenvalues --- 0.21322 0.22952 0.23144 0.23425 0.24023 Eigenvalues --- 0.24143 0.24390 0.24873 0.24907 0.24960 Eigenvalues --- 0.24979 0.24995 0.25008 0.25056 0.25184 Eigenvalues --- 0.25268 0.25499 0.25612 0.26006 0.26085 Eigenvalues --- 0.26194 0.26223 0.26520 0.26659 0.27149 Eigenvalues --- 0.27190 0.27280 0.27478 0.28926 0.29247 Eigenvalues --- 0.29349 0.30298 0.30676 0.30779 0.31127 Eigenvalues --- 0.31198 0.31377 0.31464 0.31509 0.31602 Eigenvalues --- 0.31608 0.31624 0.31697 0.31737 0.31837 Eigenvalues --- 0.31899 0.31916 0.31945 0.31981 0.32099 Eigenvalues --- 0.32217 0.32275 0.33274 0.33505 0.33697 Eigenvalues --- 0.33989 0.34221 0.34226 0.34232 0.34239 Eigenvalues --- 0.34242 0.34253 0.34341 0.34429 0.34452 Eigenvalues --- 0.34465 0.37369 0.38461 0.38928 0.39609 Eigenvalues --- 0.40064 0.40481 0.40772 0.41610 0.41848 Eigenvalues --- 0.42156 0.42577 0.42987 0.43070 0.43206 Eigenvalues --- 0.43295 0.43481 0.43665 0.43918 0.44135 Eigenvalues --- 0.44246 0.44361 0.45001 0.45139 0.45640 Eigenvalues --- 0.45760 0.46615 0.48096 0.48714 0.49178 Eigenvalues --- 0.51010 0.52477 0.53061 0.54353 0.55358 Eigenvalues --- 0.56511 0.57433 0.57757 0.57978 0.58021 Eigenvalues --- 0.58075 0.58126 0.58175 0.61537 0.65805 Eigenvalues --- 0.72443 0.78546 0.96122 0.97425 0.98776 Eigenvalues --- 0.99115 2.45166 5.21375 RFO step: Lambda=-8.13178633D-04 EMin= 1.77277870D-03 Quartic linear search produced a step of -0.38016. Iteration 1 RMS(Cart)= 0.08122795 RMS(Int)= 0.00125750 Iteration 2 RMS(Cart)= 0.00318336 RMS(Int)= 0.00002031 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00002028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002028 ITry= 1 IFail=0 DXMaxC= 5.14D-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 2.53575 -0.00079 -0.00029 0.00093 0.00064 2.53639 R2 2.56644 0.00214 0.00033 0.00084 0.00117 2.56761 R3 2.84573 -0.00145 0.00068 -0.00280 -0.00212 2.84361 R4 2.89686 0.00121 -0.00076 0.00238 0.00163 2.89849 R5 2.05969 0.00028 0.00071 -0.00150 -0.00079 2.05890 R6 2.74272 0.00005 -0.00067 0.00051 -0.00016 2.74256 R7 2.64171 0.00218 -0.00070 0.00551 0.00481 2.64652 R8 2.89169 -0.00049 0.00008 -0.00092 -0.00084 2.89085 R9 2.07691 -0.00012 -0.00028 0.00065 0.00037 2.07727 R10 2.67268 -0.00086 -0.00023 -0.00069 -0.00093 2.67175 R11 2.85264 -0.00096 0.00031 -0.00147 -0.00116 2.85148 R12 2.07425 -0.00007 -0.00009 0.00021 0.00011 2.07436 R13 2.70142 0.00021 0.00011 0.00017 0.00028 2.70170 R14 2.04685 0.00049 0.00000 0.00016 0.00015 2.04700 R15 2.72409 0.00130 -0.00092 0.00181 0.00089 2.72497 R16 1.83561 -0.00034 -0.00016 0.00000 -0.00016 1.83544 R17 1.83236 0.00009 0.00018 -0.00039 -0.00022 1.83214 R18 2.52161 -0.00018 -0.00001 -0.00097 -0.00097 2.52064 R19 2.30882 -0.00160 0.00000 -0.00025 -0.00025 2.30857 R20 2.72439 0.00041 0.00071 -0.00123 -0.00052 2.72387 R21 2.06271 -0.00031 -0.00053 0.00108 0.00055 2.06326 R22 2.06056 0.00029 0.00011 0.00005 0.00016 2.06073 R23 2.06558 -0.00017 0.00004 -0.00064 -0.00060 2.06498 R24 2.94943 0.00120 0.00025 0.00173 0.00199 2.95142 R25 2.06946 -0.00020 -0.00004 -0.00005 -0.00009 2.06937 R26 2.68070 -0.00137 -0.00029 0.00137 0.00109 2.68180 R27 2.90310 0.00025 -0.00116 0.00252 0.00137 2.90447 R28 2.91205 0.00073 0.00040 -0.00164 -0.00124 2.91081 R29 2.05977 -0.00016 0.00057 0.00245 0.00302 2.06279 R30 2.69412 0.00049 -0.00102 0.00391 0.00289 2.69701 R31 2.65240 0.00127 -0.00026 0.00110 0.00083 2.65323 R32 2.91923 -0.00133 -0.00151 0.00108 -0.00044 2.91878 R33 2.07579 -0.00017 -0.00030 0.00019 -0.00011 2.07568 R34 2.66912 0.00147 0.00086 0.00120 0.00206 2.67118 R35 2.89469 -0.00110 -0.00022 -0.00135 -0.00157 2.89312 R36 2.08159 -0.00011 -0.00034 0.00053 0.00020 2.08178 R37 2.67742 -0.00028 -0.00025 0.00050 0.00025 2.67767 R38 2.06746 -0.00023 -0.00023 0.00051 0.00028 2.06774 R39 5.38569 -0.00041 -0.01901 0.01981 0.00080 5.38649 R40 2.72108 -0.00138 0.00097 -0.00116 -0.00019 2.72088 R41 1.85238 0.00028 0.00011 -0.00012 -0.00001 1.85237 R42 1.83621 0.00001 0.00010 -0.00029 -0.00019 1.83602 R43 2.51769 -0.00039 -0.00053 0.00102 0.00048 2.51817 R44 2.30168 -0.00031 -0.00018 -0.00034 -0.00052 2.30115 R45 2.73420 -0.00013 0.00000 -0.00015 -0.00014 2.73406 R46 2.91546 -0.00061 0.00073 -0.00180 -0.00107 2.91440 R47 2.07476 -0.00061 -0.00002 -0.00078 -0.00080 2.07396 R48 2.70186 0.00052 -0.00068 -0.00024 -0.00092 2.70094 R49 2.88069 0.00042 0.00045 -0.00081 -0.00036 2.88033 R50 2.89511 -0.00054 -0.00012 -0.00119 -0.00131 2.89380 R51 2.07041 0.00035 0.00005 0.00062 0.00067 2.07108 R52 2.72446 -0.00008 -0.00034 -0.00039 -0.00073 2.72373 R53 2.64076 -0.00046 -0.00058 -0.00079 -0.00137 2.63939 R54 2.93370 -0.00125 0.00022 -0.00225 -0.00204 2.93166 R55 2.07917 -0.00005 -0.00011 0.00039 0.00028 2.07945 R56 2.67851 0.00061 0.00018 0.00038 0.00056 2.67907 R57 2.92001 0.00128 -0.00196 0.00668 0.00472 2.92472 R58 2.07524 -0.00027 -0.00029 0.00042 0.00013 2.07536 R59 2.69980 -0.00036 -0.00002 0.00021 0.00019 2.69998 R60 2.05928 -0.00002 -0.00013 0.00015 0.00002 2.05930 R61 2.72205 -0.00022 -0.00041 0.00022 -0.00019 2.72185 R62 1.83879 0.00022 0.00021 -0.00037 -0.00016 1.83863 R63 1.83465 -0.00005 0.00001 -0.00012 -0.00011 1.83453 R64 2.55407 -0.00045 -0.00024 0.00008 -0.00017 2.55391 R65 2.27994 -0.00016 -0.00008 0.00040 0.00032 2.28026 R66 2.73731 -0.00020 0.00004 0.00021 0.00025 2.73756 R67 2.06067 0.00014 0.00012 -0.00001 0.00011 2.06078 R68 2.06364 -0.00009 0.00007 -0.00093 -0.00086 2.06278 R69 2.05979 0.00000 0.00007 -0.00014 -0.00007 2.05971 R70 2.89500 -0.00016 -0.00089 0.00080 -0.00009 2.89491 R71 2.08081 0.00006 -0.00041 0.00106 0.00064 2.08145 R72 2.68625 0.00014 0.00093 -0.00019 0.00074 2.68699 R73 2.89178 -0.00028 -0.00002 0.00001 -0.00001 2.89177 R74 2.91016 -0.00007 -0.00036 0.00136 0.00101 2.91116 R75 2.06860 -0.00010 -0.00022 0.00054 0.00033 2.06892 R76 2.67396 0.00047 0.00039 -0.00023 0.00016 2.67412 R77 2.67286 -0.00006 0.00021 -0.00029 -0.00009 2.67277 R78 2.91015 0.00037 0.00012 0.00105 0.00116 2.91131 R79 2.07054 -0.00016 -0.00018 0.00026 0.00007 2.07061 R80 2.66284 0.00029 0.00000 0.00051 0.00052 2.66336 R81 2.90585 0.00060 0.00084 0.00033 0.00117 2.90702 R82 2.06958 0.00001 -0.00014 0.00026 0.00012 2.06971 R83 2.69208 0.00049 0.00029 -0.00161 -0.00133 2.69076 R84 2.07026 0.00012 0.00026 -0.00005 0.00021 2.07047 R85 1.83402 0.00018 0.00016 -0.00023 -0.00007 1.83395 R86 1.83840 0.00019 0.00016 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-0.00006 0.00054 -0.00708 -0.00655 -2.90124 D219 -0.80338 -0.00007 -0.00043 -0.00503 -0.00546 -0.80884 D220 1.23867 0.00005 0.00013 -0.00637 -0.00624 1.23243 D221 -0.89706 0.00010 -0.00161 0.00582 0.00421 -0.89285 D222 1.17393 0.00016 -0.00397 0.00974 0.00577 1.17970 D223 -3.07003 0.00012 -0.00338 0.00752 0.00413 -3.06590 D224 1.15413 -0.00003 -0.00182 0.00525 0.00343 1.15756 D225 -3.05807 0.00003 -0.00418 0.00917 0.00499 -3.05308 D226 -1.01884 -0.00001 -0.00359 0.00694 0.00335 -1.01549 D227 -3.06877 0.00001 -0.00119 0.00428 0.00309 -3.06567 D228 -0.99778 0.00007 -0.00355 0.00820 0.00465 -0.99312 D229 1.04145 0.00004 -0.00297 0.00598 0.00301 1.04447 D230 -0.84169 0.00001 0.00042 0.00644 0.00687 -0.83482 D231 1.32122 0.00011 -0.00001 0.00842 0.00841 1.32963 D232 -2.88239 0.00011 -0.00001 0.00773 0.00772 -2.87466 D233 -1.15463 0.00004 0.00397 -0.00544 -0.00147 -1.15609 D234 0.91833 0.00002 0.00357 -0.00454 -0.00097 0.91736 D235 3.02200 0.00001 0.00373 -0.00374 -0.00001 3.02199 D236 3.04997 0.00000 0.00566 -0.00823 -0.00256 3.04741 D237 -1.16025 -0.00002 0.00526 -0.00733 -0.00207 -1.16232 D238 0.94341 -0.00003 0.00542 -0.00653 -0.00111 0.94230 D239 1.02921 0.00002 0.00510 -0.00622 -0.00112 1.02809 D240 3.10217 0.00000 0.00470 -0.00532 -0.00062 3.10155 D241 -1.07735 -0.00001 0.00486 -0.00452 0.00033 -1.07701 D242 0.97708 -0.00004 0.00143 -0.00015 0.00128 0.97836 D243 -1.18795 0.00008 0.00117 -0.00014 0.00103 -1.18692 D244 3.04870 0.00000 0.00166 -0.00085 0.00081 3.04950 D245 3.07931 0.00085 0.01090 0.01664 0.02749 3.10679 D246 0.01497 -0.00062 -0.00835 -0.01514 -0.02343 -0.00846 D247 1.07125 0.00000 -0.00004 -0.00120 -0.00125 1.07000 D248 -3.12694 -0.00002 -0.00004 -0.00141 -0.00145 -3.12839 D249 -1.03794 -0.00002 0.00007 -0.00164 -0.00157 -1.03951 Item Value Threshold Converged? Maximum Force 0.004170 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.513602 0.001800 NO RMS Displacement 0.081964 0.001200 NO Predicted change in Energy=-6.074212D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:46:34 2014, MaxMem= 1048576000 cpu: 7.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.303672 -0.553124 2.030786 2 6 0 -4.535324 -0.721451 -0.072142 3 6 0 -5.722348 -0.166509 0.725100 4 6 0 -5.761478 -0.771922 2.129430 5 6 0 -4.411036 -0.623171 2.785994 6 1 0 -6.638272 -0.461628 0.193752 7 1 0 -6.519974 -0.225615 2.704920 8 1 0 -4.346002 -0.516003 3.861942 9 1 0 -4.693031 -1.762402 -0.352514 10 8 0 -3.293712 -0.640084 0.674887 11 8 0 -4.371652 0.112808 -1.185052 12 8 0 -5.627429 1.236758 0.869135 13 1 0 -5.480940 1.585217 -0.025567 14 8 0 -6.129465 -2.141882 1.951169 15 1 0 -6.272657 -2.539933 2.823541 16 6 0 -1.929159 -0.194167 2.526978 17 8 0 -1.480419 -0.646982 3.698637 18 8 0 -1.209040 0.546046 1.874353 19 6 0 -2.037724 -1.773396 4.404518 20 1 0 -2.585002 -2.435499 3.730574 21 1 0 -1.182649 -2.293559 4.837468 22 1 0 -2.692044 -1.421445 5.205814 23 6 0 -2.883363 0.696128 -3.009683 24 6 0 -1.359983 -0.646796 -1.755304 25 6 0 -2.073506 -1.991290 -1.991617 26 6 0 -3.414478 -1.717220 -2.707386 27 6 0 -3.970783 -0.305236 -2.505616 28 1 0 -3.036053 0.850686 -4.082978 29 1 0 -2.262963 -2.435919 -1.005258 30 1 0 -3.167674 -1.757331 -3.780266 31 1 0 -4.858067 -0.201874 -3.137530 32 1 0 -1.785939 -0.199298 -0.855382 33 8 0 -1.553329 0.220721 -2.871958 34 8 0 0.013209 -0.719724 -1.471879 35 8 0 -1.384418 -2.901067 -2.825596 36 1 0 -0.612572 -3.232031 -2.320056 37 8 0 -4.419498 -2.671865 -2.413505 38 1 0 -4.072685 -3.539239 -2.680623 39 6 0 -3.024148 2.060298 -2.315767 40 8 0 -4.139297 2.679540 -2.701377 41 8 0 -2.203819 2.536970 -1.552431 42 6 0 1.944418 0.095342 -2.649443 43 6 0 2.696322 -0.525112 -0.403376 44 6 0 2.964123 -1.868819 -1.087274 45 6 0 1.806353 -2.289263 -2.030427 46 6 0 0.958766 -1.080836 -2.495905 47 1 0 2.800342 -0.241956 -3.247868 48 1 0 3.068044 -2.615183 -0.285391 49 1 0 2.282728 -2.718263 -2.922137 50 1 0 0.449698 -1.292127 -3.435975 51 1 0 1.856879 -0.624998 0.294121 52 8 0 2.384902 0.511629 -1.355028 53 8 0 3.851982 -0.142904 0.281570 54 8 0 4.136192 -1.791384 -1.881090 55 1 0 4.821619 -1.371749 -1.332684 56 8 0 0.944939 -3.247849 -1.413610 57 1 0 1.430384 -4.084487 -1.331030 58 6 0 1.345848 1.269474 -3.415159 59 8 0 1.214450 2.389917 -2.670974 60 8 0 1.051695 1.180389 -4.582024 61 6 0 0.752483 3.556733 -3.394660 62 1 0 1.314774 3.670640 -4.322068 63 1 0 -0.311134 3.454704 -3.617931 64 1 0 0.928078 4.399399 -2.726022 65 6 0 4.867021 0.048019 2.446803 66 6 0 6.132698 1.968651 1.859250 67 6 0 5.012476 2.535144 0.966281 68 6 0 3.645238 2.005328 1.438935 69 6 0 3.683181 0.473277 1.572466 70 1 0 4.694016 0.436496 3.462854 71 1 0 5.188583 2.178429 -0.054673 72 1 0 3.419641 2.430545 2.422729 73 1 0 2.753776 0.107820 2.023119 74 1 0 7.113595 2.195054 1.428865 75 8 0 6.095514 0.556527 1.942809 76 8 0 5.972615 2.587021 3.121166 77 1 0 6.773398 2.433236 3.647411 78 8 0 5.074478 3.942307 0.917006 79 1 0 5.165672 4.245886 1.836667 80 8 0 2.582724 2.419883 0.586490 81 1 0 2.807695 2.122718 -0.316054 82 6 0 4.934891 -1.476454 2.561114 83 8 0 6.169386 -1.919401 2.797721 84 8 0 3.948167 -2.179791 2.470047 85 6 0 6.302183 -3.346403 2.962263 86 1 0 5.990486 -3.864258 2.051897 87 1 0 7.360224 -3.516139 3.157995 88 1 0 5.691498 -3.690784 3.800230 89 6 0 -4.386832 3.989434 -2.139108 90 1 0 -3.590904 4.678674 -2.429758 91 1 0 -5.340969 4.305640 -2.557598 92 1 0 -4.439300 3.930677 -1.049333 93 19 0 -0.020708 1.891780 -0.057783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756813 0.0357670 0.0327596 Leave Link 202 at Thu Oct 23 15:46:34 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9274.3439018548 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= 93 NActive= 93 NUniq= 93 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 Oct 23 15:46:35 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 809 813 816 822 822 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:46:41 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 15:46:41 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.008196 0.008588 0.003804 Rot= 1.000000 0.000294 -0.000043 0.000519 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87252946389 Leave Link 401 at Thu Oct 23 15:47:22 2014, MaxMem= 1048576000 cpu: 326.1 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.07510689036 DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07510689036 IErMin= 1 ErrMin= 1.87D-03 ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.35D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 GapD= 0.900 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-04 MaxDP=1.63D-02 OVMax= 2.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.33D-04 CP: 1.00D+00 E= -3496.10078748770 Delta-E= -0.025680597333 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10078748770 IErMin= 2 ErrMin= 5.15D-04 ErrMax= 5.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 1.35D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 Coeff-Com: -0.460D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.457D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.66D-05 MaxDP=5.44D-03 DE=-2.57D-02 OVMax= 6.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.47D-05 CP: 1.00D+00 1.06D+00 E= -3496.10062232769 Delta-E= 0.000165160003 Rises=F Damp=F DIIS: error= 9.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10078748770 IErMin= 2 ErrMin= 5.15D-04 ErrMax= 9.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-04 BMatP= 3.65D-04 IDIUse=3 WtCom= 2.47D-01 WtEn= 7.53D-01 Coeff-Com: -0.505D-01 0.659D+00 0.391D+00 Coeff-En: 0.000D+00 0.591D+00 0.409D+00 Coeff: -0.125D-01 0.608D+00 0.405D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=3.92D-03 DE= 1.65D-04 OVMax= 4.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.08D+00 4.33D-01 E= -3496.10122135552 Delta-E= -0.000599027822 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10122135552 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-05 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.205D-01 0.229D+00 0.227D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D-01 0.229D+00 0.227D+00 0.565D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=1.03D-03 DE=-5.99D-04 OVMax= 1.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.89D-06 CP: 1.00D+00 1.09D+00 4.83D-01 7.24D-01 E= -3496.10124497228 Delta-E= -0.000023616765 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10124497228 IErMin= 5 ErrMin= 5.75D-05 ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-06 BMatP= 3.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-02 0.361D-01 0.855D-01 0.399D+00 0.485D+00 Coeff: -0.478D-02 0.361D-01 0.855D-01 0.399D+00 0.485D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.25D-04 DE=-2.36D-05 OVMax= 4.77D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.09D+00 4.93D-01 8.15D-01 6.28D-01 E= -3496.10125147976 Delta-E= -0.000006507480 Rises=F Damp=F DIIS: error= 8.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10125147976 IErMin= 6 ErrMin= 8.16D-06 ErrMax= 8.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 8.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03-0.639D-02 0.184D-01 0.132D+00 0.224D+00 0.632D+00 Coeff: -0.226D-03-0.639D-02 0.184D-01 0.132D+00 0.224D+00 0.632D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=6.18D-05 DE=-6.51D-06 OVMax= 9.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.40D-07 CP: 1.00D+00 1.09D+00 4.97D-01 8.32D-01 6.53D-01 CP: 7.16D-01 E= -3496.10125167700 Delta-E= -0.000000197242 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10125167700 IErMin= 7 ErrMin= 3.26D-06 ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-03-0.774D-02 0.935D-03 0.295D-01 0.722D-01 0.349D+00 Coeff-Com: 0.555D+00 Coeff: 0.382D-03-0.774D-02 0.935D-03 0.295D-01 0.722D-01 0.349D+00 Coeff: 0.555D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=3.74D-05 DE=-1.97D-07 OVMax= 9.13D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.09D+00 4.98D-01 8.34D-01 6.59D-01 CP: 7.64D-01 6.54D-01 E= -3496.10125171220 Delta-E= -0.000000035194 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10125171220 IErMin= 8 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-09 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.413D-02-0.166D-02 0.216D-02 0.174D-01 0.136D+00 Coeff-Com: 0.345D+00 0.504D+00 Coeff: 0.270D-03-0.413D-02-0.166D-02 0.216D-02 0.174D-01 0.136D+00 Coeff: 0.345D+00 0.504D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.94D-05 DE=-3.52D-08 OVMax= 3.82D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.75D-08 CP: 1.00D+00 1.09D+00 4.98D-01 8.34D-01 6.63D-01 CP: 7.79D-01 7.41D-01 6.75D-01 E= -3496.10125171885 Delta-E= -0.000000006654 Rises=F Damp=F DIIS: error= 5.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10125171885 IErMin= 9 ErrMin= 5.13D-07 ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-10 BMatP= 8.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D-04-0.114D-02-0.105D-02-0.325D-02-0.108D-02 0.248D-01 Coeff-Com: 0.117D+00 0.292D+00 0.573D+00 Coeff: 0.933D-04-0.114D-02-0.105D-02-0.325D-02-0.108D-02 0.248D-01 Coeff: 0.117D+00 0.292D+00 0.573D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=5.46D-06 DE=-6.65D-09 OVMax= 1.17D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.80D-08 CP: 1.00D+00 1.09D+00 4.98D-01 8.34D-01 6.63D-01 CP: 7.83D-01 7.50D-01 7.44D-01 7.10D-01 E= -3496.10125171977 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.10125171977 IErMin=10 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-11 BMatP= 9.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.104D-04-0.303D-03-0.191D-02-0.286D-02-0.568D-02 Coeff-Com: 0.140D-01 0.806D-01 0.302D+00 0.614D+00 Coeff: 0.110D-04-0.104D-04-0.303D-03-0.191D-02-0.286D-02-0.568D-02 Coeff: 0.140D-01 0.806D-01 0.302D+00 0.614D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.20D-06 DE=-9.15D-10 OVMax= 2.41D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.72D-09 CP: 1.00D+00 1.09D+00 4.98D-01 8.34D-01 6.63D-01 CP: 7.83D-01 7.56D-01 7.57D-01 7.72D-01 7.55D-01 E= -3496.10125171959 Delta-E= 0.000000000176 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.10125171977 IErMin=11 ErrMin= 8.85D-08 ErrMax= 8.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 9.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-05 0.119D-03-0.588D-04-0.735D-03-0.151D-02-0.608D-02 Coeff-Com: -0.486D-02 0.134D-01 0.110D+00 0.348D+00 0.542D+00 Coeff: -0.364D-05 0.119D-03-0.588D-04-0.735D-03-0.151D-02-0.608D-02 Coeff: -0.486D-02 0.134D-01 0.110D+00 0.348D+00 0.542D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.16D-09 MaxDP=4.24D-07 DE= 1.76D-10 OVMax= 7.49D-07 SCF Done: E(RB3LYP) = -3496.10125172 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0075 KE= 3.470056367996D+03 PE=-2.672107433075D+04 EE= 1.048057280918D+04 Leave Link 502 at Thu Oct 23 15:54:27 2014, MaxMem= 1048576000 cpu: 3390.6 (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 Oct 23 15:54:28 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 15:54:28 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 15:57:37 2014, MaxMem= 1048576000 cpu: 1505.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.17530008D-01-3.81556362D-01 1.67125672D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507361 0.000851877 0.000314939 2 6 -0.000420042 0.001032382 0.000525775 3 6 -0.000729708 -0.000152142 0.000135204 4 6 0.000264354 0.000252271 -0.000119116 5 6 0.000491653 0.000689276 -0.000190824 6 1 0.000185952 -0.000061500 0.000040464 7 1 0.000099970 -0.000144348 0.000055832 8 1 0.000141721 0.000098869 0.000180088 9 1 0.000641845 -0.000478744 -0.000103288 10 8 0.000096140 -0.000920793 -0.001694055 11 8 0.000264763 0.000057982 0.000243122 12 8 -0.000087274 -0.000488935 0.000039838 13 1 0.000215222 0.000056326 -0.000018608 14 8 -0.000437867 -0.000165844 -0.000430942 15 1 0.000075127 -0.000125545 0.000224477 16 6 0.000530044 -0.000312482 -0.001737535 17 8 -0.000219234 0.000374512 0.001078099 18 8 -0.001075618 -0.000561886 0.000308188 19 6 0.000371191 -0.000651146 -0.000484354 20 1 0.000165620 0.000122638 0.000720846 21 1 -0.000023907 -0.000363632 0.000261347 22 1 -0.000067527 0.000142312 -0.000090026 23 6 -0.000239177 -0.000300345 0.000423497 24 6 0.000570898 -0.000789767 -0.000121879 25 6 -0.001925078 0.000016975 0.000355633 26 6 0.000169611 -0.000316273 -0.001221178 27 6 0.000400169 -0.000318325 -0.000442909 28 1 0.000193933 0.000203150 0.000281904 29 1 -0.000534052 0.000254039 0.000271166 30 1 0.000512465 0.000696349 0.000383284 31 1 0.000024546 0.000026374 0.000463287 32 1 -0.000493679 -0.000210698 -0.000325743 33 8 -0.000021524 0.000693080 -0.000486925 34 8 0.000427667 0.000385954 -0.000302767 35 8 0.000305600 0.000122400 0.000262075 36 1 0.000066805 -0.001192614 0.000128395 37 8 0.000271407 0.000585123 0.001434937 38 1 -0.000040882 -0.000170027 -0.000057646 39 6 0.000590025 0.002008605 -0.001332199 40 8 0.000092775 -0.001285554 0.000481306 41 8 0.000049986 -0.000697261 0.000233771 42 6 -0.000595262 0.000389393 0.000295234 43 6 -0.000155125 -0.001086876 -0.000399289 44 6 -0.000749385 0.000292943 -0.000005041 45 6 0.000776635 -0.000312415 0.000035165 46 6 0.000739092 -0.000066701 0.000121689 47 1 -0.000234995 -0.000387361 0.000294542 48 1 0.000203759 0.000069232 -0.000168956 49 1 -0.000149840 0.000451990 0.000024616 50 1 0.000109462 -0.000022376 0.000049765 51 1 -0.000276602 -0.000052818 -0.000264035 52 8 0.000713828 -0.000399455 0.000822055 53 8 -0.000069614 0.000622760 -0.000390174 54 8 0.000077124 -0.000448038 0.000102120 55 1 0.000347554 0.000063409 0.000053423 56 8 -0.000642237 0.000896208 -0.000254774 57 1 0.000074448 0.000016049 0.000024529 58 6 -0.001411089 -0.000201326 0.000325956 59 8 0.000391824 0.000405652 -0.000817636 60 8 0.000433798 0.000516764 0.000406692 61 6 -0.000204394 -0.000226068 0.000240524 62 1 0.000190095 0.000077160 -0.000046588 63 1 -0.000134196 -0.000093500 -0.000148554 64 1 -0.000025605 0.000167368 -0.000110027 65 6 -0.000443008 -0.000118220 0.000852766 66 6 0.000451432 0.000146492 -0.000028640 67 6 0.000205425 -0.000141663 0.000041539 68 6 0.000409096 0.000417138 0.001309173 69 6 0.000734816 -0.000210424 0.000402979 70 1 -0.000206357 0.000176308 -0.000116834 71 1 0.000044138 -0.000000662 0.000192054 72 1 0.000127153 -0.000049837 0.000005110 73 1 0.000034128 -0.000046074 0.000160361 74 1 -0.000236091 0.000073653 0.000024797 75 8 -0.000058103 -0.000655179 -0.000282382 76 8 -0.000386794 0.000398901 -0.000262295 77 1 0.000231727 -0.000066161 0.000038483 78 8 -0.000042339 -0.000005585 -0.000054330 79 1 0.000068091 0.000166875 0.000223538 80 8 0.000441425 0.000281595 -0.000259957 81 1 -0.000529082 0.000037455 -0.000985537 82 6 0.000413972 -0.000072987 -0.003284467 83 8 -0.000589712 0.000818531 0.000808501 84 8 -0.000189234 -0.000486447 0.001362920 85 6 0.000141783 -0.000432298 0.000048617 86 1 -0.000021330 0.000159858 -0.000025697 87 1 -0.000052968 0.000043040 0.000015483 88 1 0.000038421 0.000028141 0.000017453 89 6 0.000156022 0.000041558 0.000002879 90 1 -0.000007753 -0.000033430 0.000005896 91 1 -0.000009391 0.000000535 -0.000008397 92 1 -0.000014931 -0.000089439 0.000012379 93 19 -0.000516368 -0.000016302 -0.000095104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003284467 RMS 0.000518332 Leave Link 716 at Thu Oct 23 15:57:37 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 0.004135254 RMS 0.000537529 Search for a local minimum. Step number 37 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53753D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 DE= -3.31D-04 DEPred=-6.07D-04 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.1213D-01 6.7762D-01 Trust test= 5.44D-01 RLast= 2.26D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 0 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 ITU= 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00159 0.00219 0.00321 0.00360 0.00403 Eigenvalues --- 0.00435 0.00500 0.00520 0.00537 0.00601 Eigenvalues --- 0.00814 0.00941 0.00971 0.01004 0.01142 Eigenvalues --- 0.01204 0.01287 0.01353 0.01407 0.01494 Eigenvalues --- 0.01494 0.01499 0.01510 0.01511 0.01547 Eigenvalues --- 0.01558 0.01582 0.01608 0.01640 0.01696 Eigenvalues --- 0.01705 0.01726 0.01856 0.02024 0.02083 Eigenvalues --- 0.02149 0.02222 0.02229 0.02248 0.02622 Eigenvalues --- 0.02688 0.02901 0.03132 0.03170 0.03412 Eigenvalues --- 0.03475 0.03546 0.03699 0.03818 0.04015 Eigenvalues --- 0.04201 0.04353 0.04396 0.04448 0.04556 Eigenvalues --- 0.04559 0.04605 0.04840 0.04897 0.04960 Eigenvalues --- 0.04966 0.05029 0.05087 0.05132 0.05247 Eigenvalues --- 0.05329 0.05416 0.05496 0.05593 0.05639 Eigenvalues --- 0.05803 0.05926 0.06006 0.06164 0.06175 Eigenvalues --- 0.06290 0.06471 0.06549 0.06651 0.06818 Eigenvalues --- 0.06871 0.07027 0.07065 0.07103 0.07128 Eigenvalues --- 0.07205 0.07216 0.07264 0.07483 0.07669 Eigenvalues --- 0.07845 0.08069 0.08273 0.08433 0.09180 Eigenvalues --- 0.09235 0.09471 0.09709 0.09971 0.10279 Eigenvalues --- 0.10324 0.10341 0.10391 0.10568 0.10769 Eigenvalues --- 0.10781 0.10793 0.10832 0.11068 0.11369 Eigenvalues --- 0.12000 0.12151 0.12833 0.13484 0.14468 Eigenvalues --- 0.14881 0.15026 0.15642 0.15710 0.15839 Eigenvalues --- 0.15881 0.15977 0.15985 0.15992 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16009 0.16013 0.16018 0.16028 Eigenvalues --- 0.16060 0.16096 0.16179 0.16364 0.16737 Eigenvalues --- 0.16899 0.17016 0.17234 0.17848 0.17954 Eigenvalues --- 0.18569 0.18846 0.19263 0.19556 0.19666 Eigenvalues --- 0.19728 0.19980 0.20245 0.20406 0.20540 Eigenvalues --- 0.21229 0.22859 0.23171 0.23483 0.24064 Eigenvalues --- 0.24151 0.24373 0.24846 0.24901 0.24964 Eigenvalues --- 0.24991 0.25010 0.25033 0.25091 0.25183 Eigenvalues --- 0.25310 0.25530 0.25654 0.26049 0.26078 Eigenvalues --- 0.26182 0.26258 0.26542 0.26662 0.26901 Eigenvalues --- 0.27187 0.27241 0.27772 0.28907 0.29244 Eigenvalues --- 0.29609 0.30272 0.30738 0.30809 0.31140 Eigenvalues --- 0.31225 0.31455 0.31496 0.31556 0.31594 Eigenvalues --- 0.31612 0.31694 0.31730 0.31823 0.31859 Eigenvalues --- 0.31894 0.31926 0.31947 0.31997 0.32103 Eigenvalues --- 0.32218 0.33075 0.33216 0.33503 0.33810 Eigenvalues --- 0.34013 0.34221 0.34227 0.34239 0.34241 Eigenvalues --- 0.34249 0.34283 0.34345 0.34433 0.34452 Eigenvalues --- 0.34466 0.37446 0.38381 0.38775 0.39629 Eigenvalues --- 0.40037 0.40519 0.40850 0.41256 0.41669 Eigenvalues --- 0.42322 0.42536 0.43011 0.43059 0.43255 Eigenvalues --- 0.43261 0.43389 0.43725 0.43929 0.44141 Eigenvalues --- 0.44210 0.44363 0.45045 0.45402 0.45594 Eigenvalues --- 0.45759 0.46485 0.48377 0.48896 0.50963 Eigenvalues --- 0.52171 0.53026 0.54197 0.55088 0.56192 Eigenvalues --- 0.56831 0.57619 0.57826 0.57978 0.58066 Eigenvalues --- 0.58114 0.58170 0.58243 0.61869 0.65540 Eigenvalues --- 0.71996 0.78926 0.96140 0.97362 0.98777 Eigenvalues --- 0.99210 2.46225 5.14132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 RFO step: Lambda=-2.53926636D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.31D-04 SmlDif= 1.00D-05 RMS Error= 0.1197869232D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.70036 0.29964 Iteration 1 RMS(Cart)= 0.04831185 RMS(Int)= 0.00043214 Iteration 2 RMS(Cart)= 0.00138145 RMS(Int)= 0.00007086 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00007086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007086 ITry= 1 IFail=0 DXMaxC= 2.50D-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 2.53639 -0.00037 -0.00019 -0.00083 -0.00098 2.53541 R2 2.56761 0.00022 -0.00035 -0.00081 -0.00116 2.56645 R3 2.84361 -0.00057 0.00063 -0.00478 -0.00415 2.83946 R4 2.89849 -0.00002 -0.00049 0.00340 0.00288 2.90136 R5 2.05890 0.00039 0.00024 -0.00071 -0.00047 2.05843 R6 2.74256 -0.00115 0.00005 0.00038 0.00038 2.74294 R7 2.64652 -0.00023 -0.00144 0.00342 0.00198 2.64850 R8 2.89085 -0.00023 0.00025 -0.00069 -0.00045 2.89040 R9 2.07727 -0.00016 -0.00011 -0.00023 -0.00034 2.07693 R10 2.67175 -0.00042 0.00028 -0.00043 -0.00015 2.67160 R11 2.85148 0.00038 0.00035 -0.00076 -0.00036 2.85112 R12 2.07436 -0.00011 -0.00003 -0.00046 -0.00050 2.07386 R13 2.70170 0.00040 -0.00008 0.00095 0.00087 2.70257 R14 2.04700 0.00020 -0.00005 0.00114 0.00109 2.04809 R15 2.72497 -0.00088 -0.00027 0.00083 0.00057 2.72554 R16 1.83544 0.00007 0.00005 0.00021 0.00026 1.83570 R17 1.83214 0.00024 0.00007 0.00022 0.00029 1.83243 R18 2.52064 0.00152 0.00029 0.00202 0.00231 2.52295 R19 2.30857 -0.00114 0.00008 -0.00135 -0.00127 2.30730 R20 2.72387 0.00062 0.00015 0.00176 0.00191 2.72578 R21 2.06326 -0.00060 -0.00017 -0.00092 -0.00108 2.06218 R22 2.06073 0.00026 -0.00005 0.00061 0.00056 2.06129 R23 2.06498 0.00002 0.00018 -0.00039 -0.00021 2.06477 R24 2.95142 -0.00015 -0.00060 0.00356 0.00289 2.95431 R25 2.06937 -0.00028 0.00003 -0.00130 -0.00127 2.06810 R26 2.68180 -0.00111 -0.00033 -0.00053 -0.00095 2.68084 R27 2.90447 -0.00038 -0.00041 0.00041 0.00000 2.90446 R28 2.91081 0.00121 0.00037 -0.00151 -0.00107 2.90973 R29 2.06279 -0.00004 -0.00091 0.00178 0.00088 2.06367 R30 2.69701 0.00043 -0.00087 0.00309 0.00218 2.69919 R31 2.65323 0.00034 -0.00025 0.00227 0.00202 2.65525 R32 2.91878 -0.00088 0.00013 -0.00101 -0.00077 2.91802 R33 2.07568 0.00023 0.00003 -0.00040 -0.00037 2.07531 R34 2.67118 0.00064 -0.00062 0.00332 0.00270 2.67388 R35 2.89312 -0.00104 0.00047 -0.00182 -0.00133 2.89180 R36 2.08178 -0.00028 -0.00006 -0.00040 -0.00046 2.08132 R37 2.67767 -0.00016 -0.00007 0.00020 0.00012 2.67779 R38 2.06774 -0.00028 -0.00008 -0.00055 -0.00064 2.06710 R39 5.38649 -0.00036 -0.00024 0.01028 0.01005 5.39653 R40 2.72088 -0.00053 0.00006 -0.00229 -0.00223 2.71865 R41 1.85237 0.00052 0.00000 0.00043 0.00043 1.85280 R42 1.83602 0.00015 0.00006 0.00037 0.00043 1.83645 R43 2.51817 -0.00096 -0.00014 -0.00048 -0.00062 2.51755 R44 2.30115 -0.00009 0.00016 -0.00010 0.00006 2.30121 R45 2.73406 -0.00008 0.00004 -0.00034 -0.00030 2.73377 R46 2.91440 -0.00018 0.00032 -0.00222 -0.00191 2.91249 R47 2.07396 -0.00023 0.00024 -0.00149 -0.00125 2.07271 R48 2.70094 0.00041 0.00028 0.00096 0.00125 2.70219 R49 2.88033 0.00088 0.00011 0.00075 0.00086 2.88118 R50 2.89380 -0.00021 0.00039 -0.00254 -0.00214 2.89166 R51 2.07108 0.00005 -0.00020 0.00059 0.00039 2.07147 R52 2.72373 -0.00037 0.00022 -0.00072 -0.00049 2.72325 R53 2.63939 0.00062 0.00041 0.00010 0.00051 2.63990 R54 2.93166 -0.00049 0.00061 -0.00393 -0.00333 2.92833 R55 2.07945 -0.00015 -0.00008 -0.00047 -0.00056 2.07889 R56 2.67907 0.00025 -0.00017 0.00076 0.00060 2.67967 R57 2.92472 -0.00101 -0.00141 0.00395 0.00253 2.92726 R58 2.07536 -0.00026 -0.00004 -0.00057 -0.00061 2.07476 R59 2.69998 -0.00037 -0.00006 0.00046 0.00040 2.70038 R60 2.05930 -0.00009 -0.00001 -0.00024 -0.00025 2.05906 R61 2.72185 0.00026 0.00006 -0.00063 -0.00057 2.72128 R62 1.83863 0.00030 0.00005 0.00027 0.00032 1.83895 R63 1.83453 0.00002 0.00003 0.00024 0.00028 1.83481 R64 2.55391 -0.00022 0.00005 0.00021 0.00026 2.55417 R65 2.28026 -0.00054 -0.00010 -0.00024 -0.00034 2.27992 R66 2.73756 0.00003 -0.00007 0.00011 0.00004 2.73760 R67 2.06078 0.00014 -0.00003 0.00026 0.00022 2.06101 R68 2.06278 0.00017 0.00026 -0.00026 0.00000 2.06278 R69 2.05971 0.00006 0.00002 0.00006 0.00008 2.05979 R70 2.89491 -0.00072 0.00003 -0.00146 -0.00143 2.89348 R71 2.08145 -0.00002 -0.00019 0.00041 0.00022 2.08167 R72 2.68699 0.00012 -0.00022 0.00051 0.00029 2.68728 R73 2.89177 -0.00014 0.00000 -0.00058 -0.00058 2.89119 R74 2.91116 -0.00047 -0.00030 0.00034 0.00004 2.91120 R75 2.06892 -0.00021 -0.00010 -0.00027 -0.00037 2.06855 R76 2.67412 0.00037 -0.00005 0.00165 0.00160 2.67572 R77 2.67277 -0.00004 0.00003 -0.00081 -0.00078 2.67199 R78 2.91131 0.00013 -0.00035 0.00067 0.00033 2.91164 R79 2.07061 -0.00017 -0.00002 -0.00041 -0.00044 2.07018 R80 2.66336 0.00015 -0.00016 0.00065 0.00049 2.66385 R81 2.90702 0.00085 -0.00035 0.00097 0.00062 2.90763 R82 2.06971 -0.00004 -0.00004 -0.00011 -0.00015 2.06956 R83 2.69076 0.00090 0.00040 0.00070 0.00110 2.69186 R84 2.07047 0.00005 -0.00006 -0.00004 -0.00010 2.07037 R85 1.83395 0.00022 0.00002 0.00035 0.00037 1.83431 R86 1.83824 0.00027 0.00005 0.00027 0.00031 1.83856 R87 1.84527 0.00078 0.00010 -0.00007 0.00003 1.84530 R88 2.51849 -0.00049 -0.00003 -0.00067 -0.00070 2.51780 R89 2.29631 0.00033 -0.00007 0.00053 0.00046 2.29677 R90 2.72609 0.00022 -0.00001 0.00019 0.00018 2.72627 R91 2.06499 -0.00004 0.00002 -0.00010 -0.00007 2.06492 R92 2.05848 -0.00005 -0.00001 -0.00005 -0.00006 2.05842 R93 2.06467 -0.00002 -0.00003 0.00008 0.00005 2.06472 R94 2.06407 -0.00003 0.00000 0.00003 0.00003 2.06410 R95 2.05754 0.00001 -0.00001 0.00006 0.00005 2.05759 R96 2.06475 0.00002 -0.00005 0.00026 0.00022 2.06496 A1 2.17026 0.00031 -0.00037 0.00429 0.00374 2.17401 A2 2.19018 0.00031 0.00158 -0.00956 -0.00789 2.18229 A3 1.91520 -0.00060 -0.00141 0.00564 0.00431 1.91951 A4 1.94702 0.00041 0.00127 0.00125 0.00259 1.94961 A5 1.95439 0.00067 -0.00123 0.00709 0.00561 1.96001 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-0.00004 0.00029 -0.00082 -0.00053 0.91683 D235 3.02199 -0.00013 0.00000 -0.00009 -0.00009 3.02190 D236 3.04741 0.00029 0.00077 -0.00286 -0.00209 3.04531 D237 -1.16232 -0.00003 0.00062 -0.00263 -0.00201 -1.16433 D238 0.94230 -0.00012 0.00033 -0.00190 -0.00157 0.94073 D239 1.02809 0.00000 0.00034 -0.00268 -0.00235 1.02574 D240 3.10155 -0.00032 0.00019 -0.00245 -0.00226 3.09928 D241 -1.07701 -0.00041 -0.00010 -0.00172 -0.00182 -1.07884 D242 0.97836 0.00003 -0.00038 -0.00129 -0.00167 0.97669 D243 -1.18692 0.00013 -0.00031 0.00023 -0.00008 -1.18700 D244 3.04950 -0.00007 -0.00024 -0.00159 -0.00183 3.04767 D245 3.10679 -0.00047 -0.00824 -0.00481 -0.01298 3.09382 D246 -0.00846 0.00067 0.00702 0.01331 0.02027 0.01180 D247 1.07000 -0.00001 0.00037 -0.00082 -0.00044 1.06955 D248 -3.12839 -0.00003 0.00043 -0.00109 -0.00066 -3.12904 D249 -1.03951 -0.00001 0.00047 -0.00105 -0.00058 -1.04009 Item Value Threshold Converged? Maximum Force 0.004135 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.249827 0.001800 NO RMS Displacement 0.048693 0.001200 NO Predicted change in Energy=-3.703602D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:57:38 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344719 -0.600087 1.998103 2 6 0 -4.580569 -0.730438 -0.104326 3 6 0 -5.750485 -0.143030 0.697861 4 6 0 -5.803902 -0.744220 2.103276 5 6 0 -4.450410 -0.618136 2.757857 6 1 0 -6.674713 -0.413204 0.167998 7 1 0 -6.552384 -0.183308 2.677323 8 1 0 -4.377019 -0.489119 3.831450 9 1 0 -4.772334 -1.761032 -0.400329 10 8 0 -3.337585 -0.717942 0.645137 11 8 0 -4.380405 0.111567 -1.206703 12 8 0 -5.616483 1.256989 0.841660 13 1 0 -5.469179 1.601925 -0.054421 14 8 0 -6.197752 -2.107530 1.925628 15 1 0 -6.344569 -2.503010 2.798735 16 6 0 -1.963699 -0.274143 2.492352 17 8 0 -1.548273 -0.704189 3.686061 18 8 0 -1.214629 0.421689 1.824910 19 6 0 -2.131808 -1.817764 4.393184 20 1 0 -2.704302 -2.462478 3.724278 21 1 0 -1.290843 -2.364878 4.821275 22 1 0 -2.771242 -1.446919 5.197817 23 6 0 -2.883397 0.687239 -3.029692 24 6 0 -1.369177 -0.639981 -1.774006 25 6 0 -2.086193 -1.988446 -1.969980 26 6 0 -3.414004 -1.723134 -2.712220 27 6 0 -3.974680 -0.311709 -2.524441 28 1 0 -3.049191 0.864459 -4.096837 29 1 0 -2.294511 -2.397669 -0.972382 30 1 0 -3.148436 -1.769653 -3.780098 31 1 0 -4.859475 -0.214602 -3.160241 32 1 0 -1.805855 -0.165909 -0.892455 33 8 0 -1.561041 0.184379 -2.924572 34 8 0 0.002733 -0.702012 -1.476825 35 8 0 -1.394675 -2.931853 -2.766152 36 1 0 -0.638156 -3.265084 -2.238954 37 8 0 -4.422542 -2.675217 -2.421783 38 1 0 -4.065637 -3.546522 -2.662311 39 6 0 -2.993766 2.040896 -2.310161 40 8 0 -4.119671 2.669551 -2.644775 41 8 0 -2.151373 2.495003 -1.557118 42 6 0 1.936192 0.102436 -2.641291 43 6 0 2.705037 -0.511045 -0.397933 44 6 0 2.970373 -1.855689 -1.078402 45 6 0 1.803743 -2.282421 -2.004767 46 6 0 0.957128 -1.077638 -2.485660 47 1 0 2.791637 -0.232782 -3.240361 48 1 0 3.084149 -2.597836 -0.274351 49 1 0 2.270411 -2.729534 -2.892307 50 1 0 0.456899 -1.297167 -3.428433 51 1 0 1.876439 -0.613264 0.312399 52 8 0 2.375680 0.522218 -1.346937 53 8 0 3.868607 -0.118392 0.267997 54 8 0 4.135008 -1.781811 -1.883972 55 1 0 4.828283 -1.364902 -1.343106 56 8 0 0.942589 -3.224112 -1.361633 57 1 0 1.429307 -4.057712 -1.257041 58 6 0 1.327786 1.272941 -3.405711 59 8 0 1.184046 2.392285 -2.661899 60 8 0 1.053819 1.188977 -4.577672 61 6 0 0.716963 3.554003 -3.390528 62 1 0 1.301106 3.684832 -4.302203 63 1 0 -0.337822 3.431339 -3.643359 64 1 0 0.857674 4.396795 -2.713779 65 6 0 4.909378 0.058217 2.423510 66 6 0 6.177020 1.974347 1.822529 67 6 0 5.047174 2.548843 0.946935 68 6 0 3.683580 2.022401 1.434221 69 6 0 3.717496 0.489657 1.564591 70 1 0 4.752716 0.448047 3.441817 71 1 0 5.209110 2.195202 -0.077183 72 1 0 3.469365 2.449153 2.419804 73 1 0 2.792265 0.126140 2.025164 74 1 0 7.152664 2.197036 1.378969 75 8 0 6.133324 0.561378 1.902925 76 8 0 6.037206 2.589877 3.087775 77 1 0 6.844384 2.430771 3.602909 78 8 0 5.114280 3.956179 0.902007 79 1 0 5.217586 4.257424 1.821331 80 8 0 2.612789 2.438431 0.591939 81 1 0 2.829259 2.140833 -0.312557 82 6 0 4.979826 -1.465856 2.537496 83 8 0 6.211035 -1.897123 2.808265 84 8 0 3.996994 -2.175636 2.451181 85 6 0 6.351578 -3.321028 2.992819 86 1 0 6.065135 -3.851584 2.081517 87 1 0 7.406073 -3.480127 3.214699 88 1 0 5.724552 -3.660591 3.820656 89 6 0 -4.345704 3.965433 -2.042789 90 1 0 -3.556090 4.659756 -2.338580 91 1 0 -5.310334 4.295060 -2.425395 92 1 0 -4.367109 3.878779 -0.953708 93 19 0 -0.022324 1.887105 -0.021081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762035 0.0355191 0.0325511 Leave Link 202 at Thu Oct 23 15:57:38 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9271.8197650399 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= 93 NActive= 93 NUniq= 93 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 Oct 23 15:57:38 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 805 811 813 818 819 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:57:44 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 15:57:44 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.002101 -0.006798 -0.005294 Rot= 1.000000 -0.000398 -0.000029 -0.000377 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87200782876 Leave Link 401 at Thu Oct 23 15:58:25 2014, MaxMem= 1048576000 cpu: 325.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.08919432220 DIIS: error= 1.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08919432220 IErMin= 1 ErrMin= 1.41D-03 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-03 BMatP= 6.48D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 GapD= 0.905 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.67D-04 MaxDP=1.33D-02 OVMax= 1.58D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.67D-04 CP: 1.00D+00 E= -3496.10120494086 Delta-E= -0.012010618657 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10120494086 IErMin= 2 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 6.48D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.500D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.499D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=2.97D-03 DE=-1.20D-02 OVMax= 5.16D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.46D-05 CP: 1.00D+00 1.05D+00 E= -3496.10119182350 Delta-E= 0.000013117355 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10120494086 IErMin= 2 ErrMin= 2.26D-04 ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 1.55D-04 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 Coeff-Com: -0.466D-01 0.632D+00 0.414D+00 Coeff-En: 0.000D+00 0.521D+00 0.479D+00 Coeff: -0.150D-01 0.557D+00 0.458D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=2.96D-03 DE= 1.31D-05 OVMax= 4.95D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.77D-06 CP: 1.00D+00 1.07D+00 4.23D-01 E= -3496.10137556100 Delta-E= -0.000183737493 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10137556100 IErMin= 4 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.188D-01 0.213D+00 0.296D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.129D+00 0.871D+00 Coeff: -0.188D-01 0.212D+00 0.296D+00 0.511D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.34D-06 MaxDP=1.14D-03 DE=-1.84D-04 OVMax= 1.86D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.03D-06 CP: 1.00D+00 1.08D+00 5.01D-01 5.88D-01 E= -3496.10140329281 Delta-E= -0.000027731812 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10140329281 IErMin= 5 ErrMin= 5.64D-05 ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 4.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02 0.603D-01 0.138D+00 0.328D+00 0.480D+00 Coeff: -0.625D-02 0.603D-01 0.138D+00 0.328D+00 0.480D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.53D-04 DE=-2.77D-05 OVMax= 4.06D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.08D+00 5.21D-01 6.66D-01 6.34D-01 E= -3496.10140590606 Delta-E= -0.000002613255 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10140590606 IErMin= 6 ErrMin= 6.82D-06 ErrMax= 6.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-03 0.408D-02 0.351D-01 0.106D+00 0.239D+00 0.617D+00 Coeff: -0.901D-03 0.408D-02 0.351D-01 0.106D+00 0.239D+00 0.617D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=5.43D-05 DE=-2.61D-06 OVMax= 6.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.08D+00 5.24D-01 6.79D-01 6.69D-01 CP: 7.20D-01 E= -3496.10140602310 Delta-E= -0.000000117039 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10140602310 IErMin= 7 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.552D-02 0.250D-02 0.186D-01 0.751D-01 0.340D+00 Coeff-Com: 0.569D+00 Coeff: 0.248D-03-0.552D-02 0.250D-02 0.186D-01 0.751D-01 0.340D+00 Coeff: 0.569D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=2.41D-05 DE=-1.17D-07 OVMax= 5.32D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.08D+00 5.24D-01 6.80D-01 6.79D-01 CP: 7.70D-01 6.14D-01 E= -3496.10140604097 Delta-E= -0.000000017868 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10140604097 IErMin= 8 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.409D-02-0.190D-02 0.151D-02 0.250D-01 0.158D+00 Coeff-Com: 0.368D+00 0.453D+00 Coeff: 0.252D-03-0.409D-02-0.190D-02 0.151D-02 0.250D-01 0.158D+00 Coeff: 0.368D+00 0.453D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.72D-08 MaxDP=1.19D-05 DE=-1.79D-08 OVMax= 2.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 1.00D+00 1.08D+00 5.24D-01 6.81D-01 6.82D-01 CP: 7.81D-01 6.99D-01 6.37D-01 E= -3496.10140604561 Delta-E= -0.000000004637 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10140604561 IErMin= 9 ErrMin= 4.12D-07 ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 5.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.150D-02-0.162D-02-0.245D-02 0.183D-02 0.369D-01 Coeff-Com: 0.127D+00 0.272D+00 0.568D+00 Coeff: 0.108D-03-0.150D-02-0.162D-02-0.245D-02 0.183D-02 0.369D-01 Coeff: 0.127D+00 0.272D+00 0.568D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=3.16D-06 DE=-4.64D-09 OVMax= 6.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.08D+00 5.24D-01 6.81D-01 6.82D-01 CP: 7.85D-01 7.08D-01 7.07D-01 7.18D-01 E= -3496.10140604597 Delta-E= -0.000000000358 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.10140604597 IErMin=10 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 5.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.148D-03-0.491D-03-0.130D-02-0.225D-02-0.241D-02 Coeff-Com: 0.138D-01 0.697D-01 0.279D+00 0.644D+00 Coeff: 0.174D-04-0.148D-03-0.491D-03-0.130D-02-0.225D-02-0.241D-02 Coeff: 0.138D-01 0.697D-01 0.279D+00 0.644D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=7.33D-07 DE=-3.58D-10 OVMax= 1.29D-06 SCF Done: E(RB3LYP) = -3496.10140605 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0075 KE= 3.470059249225D+03 PE=-2.671614434532D+04 EE= 1.047816392501D+04 Leave Link 502 at Thu Oct 23 16:07:38 2014, MaxMem= 1048576000 cpu: 4409.6 (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 Oct 23 16:07:39 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 16:07:39 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 16:10:48 2014, MaxMem= 1048576000 cpu: 1506.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.67977547D-01-2.89863748D-01 1.79508289D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057521 0.001006866 0.000103522 2 6 -0.000075403 -0.000249507 0.000365677 3 6 0.000004041 0.000029080 -0.000504068 4 6 0.000125313 -0.000033347 -0.000225647 5 6 -0.000205546 0.000204942 -0.000206229 6 1 0.000029364 0.000061187 0.000026431 7 1 -0.000045371 -0.000067196 -0.000013784 8 1 -0.000193657 0.000150939 -0.000354760 9 1 0.000009719 -0.000188537 -0.000235078 10 8 -0.000336840 0.000011200 -0.000954146 11 8 0.000321845 0.000056742 0.001083480 12 8 -0.000249087 0.000101537 -0.000238775 13 1 0.000201034 -0.000123565 0.000064095 14 8 -0.000260838 0.000074748 -0.000061924 15 1 0.000089127 -0.000103979 0.000093303 16 6 0.000094949 -0.001234953 -0.000760311 17 8 0.000141010 0.000087530 0.000148572 18 8 -0.000167972 0.000602774 0.000646991 19 6 0.000568519 -0.000343657 0.000136842 20 1 0.000363800 0.000007534 0.000330456 21 1 0.000043142 -0.000105479 0.000173607 22 1 0.000038410 0.000142187 0.000073240 23 6 0.000207370 0.000005719 -0.000406037 24 6 0.001623900 -0.001833414 0.000292176 25 6 -0.001060374 -0.001102955 -0.000359382 26 6 0.000281306 -0.000374031 -0.000211139 27 6 -0.000404860 -0.000041626 -0.000698552 28 1 0.000013986 -0.000019088 -0.000080146 29 1 -0.000059754 0.000235948 -0.000135305 30 1 0.000083176 0.000216674 0.000273782 31 1 -0.000168762 -0.000016532 0.000256383 32 1 0.000077420 0.000378301 -0.000619407 33 8 -0.000552834 0.001695082 0.001464256 34 8 -0.000962549 -0.000205740 0.000326542 35 8 -0.000268655 0.000134460 0.000488621 36 1 0.000155468 0.000392384 -0.000329641 37 8 0.000468703 0.000072791 0.000526880 38 1 -0.000046868 -0.000061311 -0.000094084 39 6 -0.000775327 0.000330463 0.000032382 40 8 0.000797872 -0.000608352 -0.000121869 41 8 -0.000109449 0.000164402 -0.000210015 42 6 -0.000877739 -0.000101735 0.000586764 43 6 0.000143838 -0.000287811 -0.000561878 44 6 -0.000343203 0.000397505 -0.000043239 45 6 -0.000212987 -0.000470756 -0.000022932 46 6 0.000283029 0.000391010 0.000103475 47 1 0.000222154 0.000084453 0.000056431 48 1 0.000213917 -0.000008609 0.000000215 49 1 -0.000200168 0.000255933 -0.000201288 50 1 -0.000040360 -0.000358497 -0.000017739 51 1 -0.000377603 0.000019381 -0.000355351 52 8 0.000377951 -0.000527997 0.000557921 53 8 0.000161714 0.000007174 0.000421160 54 8 -0.000143167 -0.000270817 0.000072571 55 1 0.000001232 0.000097425 0.000044419 56 8 -0.000394633 0.000329212 -0.000167728 57 1 0.000106612 0.000148820 0.000060643 58 6 0.001282334 0.000713042 -0.000248084 59 8 -0.000231968 0.000149801 -0.000296371 60 8 -0.000627998 -0.000035518 0.000234448 61 6 -0.000146000 -0.000435984 0.000104398 62 1 0.000197821 0.000070727 -0.000024406 63 1 0.000005601 0.000004577 -0.000082741 64 1 -0.000033970 0.000006146 -0.000010489 65 6 -0.000187405 0.000010672 -0.000386196 66 6 0.000076509 -0.000199139 -0.000003893 67 6 0.000229929 -0.000052932 0.000103553 68 6 0.000019418 0.000334539 0.001123130 69 6 0.000884607 0.000103306 0.000283807 70 1 -0.000261345 -0.000163062 -0.000111631 71 1 0.000022244 0.000024340 0.000029518 72 1 0.000083085 -0.000103490 0.000079771 73 1 -0.000087833 -0.000061644 0.000098367 74 1 -0.000109772 0.000025906 0.000005397 75 8 0.000224909 0.000170877 -0.000432349 76 8 -0.000177557 0.000375827 0.000044438 77 1 0.000079914 -0.000048949 -0.000034418 78 8 -0.000097087 -0.000083305 -0.000043896 79 1 0.000078264 -0.000070937 0.000080575 80 8 0.000243512 0.000297958 -0.000246255 81 1 -0.000772928 -0.000009068 -0.000892973 82 6 -0.000665018 0.000027320 0.000920169 83 8 0.000202081 0.000240806 -0.000341101 84 8 0.000164325 0.000013348 -0.000392759 85 6 0.000006049 -0.000374501 0.000034820 86 1 -0.000013131 0.000074165 -0.000002472 87 1 -0.000020494 0.000092915 -0.000015773 88 1 -0.000000790 0.000060004 -0.000007825 89 6 0.000026519 0.000266031 -0.000093513 90 1 -0.000049796 -0.000029232 0.000010368 91 1 0.000001635 0.000034370 0.000004014 92 1 -0.000041998 -0.000082607 0.000014516 93 19 0.000922900 -0.000501225 -0.000124529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833414 RMS 0.000394876 Leave Link 716 at Thu Oct 23 16:10:48 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 0.004206677 RMS 0.000472770 Search for a local minimum. Step number 38 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47277D-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 38 DE= -1.54D-04 DEPred=-3.70D-04 R= 4.17D-01 Trust test= 4.17D-01 RLast= 3.30D-01 DXMaxT set to 2.12D-01 ITU= 0 1 0 0 0 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 ITU= -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00206 0.00227 0.00323 0.00362 0.00403 Eigenvalues --- 0.00441 0.00466 0.00509 0.00548 0.00602 Eigenvalues --- 0.00848 0.00947 0.00987 0.01029 0.01133 Eigenvalues --- 0.01196 0.01291 0.01351 0.01392 0.01483 Eigenvalues --- 0.01494 0.01496 0.01506 0.01510 0.01539 Eigenvalues --- 0.01557 0.01588 0.01608 0.01640 0.01699 Eigenvalues --- 0.01707 0.01750 0.01909 0.02030 0.02084 Eigenvalues --- 0.02161 0.02221 0.02231 0.02256 0.02624 Eigenvalues --- 0.02696 0.02919 0.03145 0.03203 0.03427 Eigenvalues --- 0.03514 0.03598 0.03758 0.03832 0.04037 Eigenvalues --- 0.04263 0.04354 0.04389 0.04465 0.04553 Eigenvalues --- 0.04585 0.04618 0.04836 0.04907 0.04958 Eigenvalues --- 0.05000 0.05045 0.05083 0.05125 0.05248 Eigenvalues --- 0.05326 0.05422 0.05472 0.05579 0.05631 Eigenvalues --- 0.05712 0.05969 0.06026 0.06171 0.06213 Eigenvalues --- 0.06361 0.06476 0.06557 0.06700 0.06836 Eigenvalues --- 0.06904 0.07022 0.07047 0.07097 0.07191 Eigenvalues --- 0.07193 0.07231 0.07360 0.07480 0.07678 Eigenvalues --- 0.07833 0.08043 0.08238 0.08586 0.09138 Eigenvalues --- 0.09255 0.09698 0.09723 0.10002 0.10269 Eigenvalues --- 0.10327 0.10340 0.10395 0.10522 0.10756 Eigenvalues --- 0.10780 0.10793 0.10815 0.11056 0.11390 Eigenvalues --- 0.11998 0.12113 0.12859 0.13422 0.14277 Eigenvalues --- 0.14881 0.15136 0.15625 0.15706 0.15849 Eigenvalues --- 0.15883 0.15963 0.15984 0.15992 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16008 0.16013 0.16016 0.16026 Eigenvalues --- 0.16053 0.16094 0.16148 0.16266 0.16679 Eigenvalues --- 0.16967 0.17087 0.17332 0.17851 0.18003 Eigenvalues --- 0.18513 0.18868 0.19227 0.19529 0.19668 Eigenvalues --- 0.19879 0.20013 0.20266 0.20441 0.20703 Eigenvalues --- 0.21316 0.22769 0.23118 0.23414 0.24075 Eigenvalues --- 0.24155 0.24231 0.24856 0.24875 0.24961 Eigenvalues --- 0.24989 0.25002 0.25033 0.25110 0.25151 Eigenvalues --- 0.25407 0.25510 0.25614 0.25878 0.26067 Eigenvalues --- 0.26134 0.26225 0.26501 0.26630 0.26716 Eigenvalues --- 0.27187 0.27342 0.27608 0.28900 0.29205 Eigenvalues --- 0.29522 0.30189 0.30672 0.30727 0.31130 Eigenvalues --- 0.31245 0.31427 0.31491 0.31537 0.31589 Eigenvalues --- 0.31610 0.31687 0.31732 0.31816 0.31854 Eigenvalues --- 0.31914 0.31930 0.31950 0.31956 0.32102 Eigenvalues --- 0.32218 0.33042 0.33272 0.33519 0.33770 Eigenvalues --- 0.34007 0.34221 0.34227 0.34238 0.34241 Eigenvalues --- 0.34246 0.34271 0.34344 0.34422 0.34452 Eigenvalues --- 0.34464 0.37773 0.38448 0.38921 0.39606 Eigenvalues --- 0.39847 0.40521 0.40696 0.41578 0.41715 Eigenvalues --- 0.42418 0.42612 0.42972 0.43116 0.43235 Eigenvalues --- 0.43249 0.43349 0.43717 0.43970 0.44140 Eigenvalues --- 0.44360 0.44403 0.44987 0.45502 0.45740 Eigenvalues --- 0.46037 0.46440 0.48400 0.50007 0.50926 Eigenvalues --- 0.51733 0.52932 0.54166 0.55078 0.55746 Eigenvalues --- 0.56655 0.57703 0.57951 0.58014 0.58062 Eigenvalues --- 0.58110 0.58175 0.58281 0.62826 0.66826 Eigenvalues --- 0.73082 0.79397 0.95983 0.97290 0.98760 Eigenvalues --- 0.99210 2.46447 5.06470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 RFO step: Lambda=-1.82140968D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 3.31D-04 SmlDif= 1.00D-05 RMS Error= 0.9010345060D-03 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.57587 0.34346 0.08067 Iteration 1 RMS(Cart)= 0.02887660 RMS(Int)= 0.00011143 Iteration 2 RMS(Cart)= 0.00028591 RMS(Int)= 0.00001746 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001746 ITry= 1 IFail=0 DXMaxC= 1.41D-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 2.53541 0.00040 0.00036 -0.00033 0.00002 2.53543 R2 2.56645 0.00021 0.00040 0.00057 0.00097 2.56742 R3 2.83946 0.00106 0.00193 -0.00062 0.00131 2.84077 R4 2.90136 -0.00075 -0.00135 -0.00004 -0.00137 2.89999 R5 2.05843 0.00024 0.00026 0.00033 0.00059 2.05902 R6 2.74294 -0.00052 -0.00015 -0.00151 -0.00164 2.74130 R7 2.64850 -0.00112 -0.00123 0.00100 -0.00022 2.64828 R8 2.89040 -0.00004 0.00026 -0.00019 0.00007 2.89047 R9 2.07693 -0.00005 0.00011 -0.00015 -0.00003 2.07690 R10 2.67160 -0.00004 0.00014 -0.00041 -0.00027 2.67133 R11 2.85112 0.00055 0.00025 0.00036 0.00059 2.85171 R12 2.07386 -0.00001 0.00020 -0.00011 0.00009 2.07395 R13 2.70257 0.00007 -0.00039 0.00050 0.00011 2.70268 R14 2.04809 -0.00035 -0.00048 -0.00006 -0.00053 2.04756 R15 2.72554 -0.00041 -0.00031 0.00014 -0.00017 2.72537 R16 1.83570 -0.00007 -0.00010 0.00008 -0.00002 1.83568 R17 1.83243 0.00011 -0.00010 0.00022 0.00012 1.83255 R18 2.52295 0.00120 -0.00090 0.00148 0.00057 2.52353 R19 2.30730 -0.00011 0.00056 -0.00065 -0.00009 2.30721 R20 2.72578 0.00018 -0.00077 0.00030 -0.00047 2.72532 R21 2.06218 -0.00040 0.00042 -0.00071 -0.00029 2.06188 R22 2.06129 0.00016 -0.00025 0.00045 0.00020 2.06149 R23 2.06477 0.00008 0.00014 -0.00006 0.00008 2.06484 R24 2.95431 0.00046 -0.00139 0.00112 -0.00027 2.95404 R25 2.06810 0.00007 0.00055 -0.00020 0.00035 2.06845 R26 2.68084 0.00039 0.00032 -0.00020 0.00012 2.68096 R27 2.90446 -0.00008 -0.00011 -0.00026 -0.00037 2.90409 R28 2.90973 0.00014 0.00056 0.00067 0.00121 2.91095 R29 2.06367 -0.00105 -0.00062 -0.00099 -0.00161 2.06206 R30 2.69919 0.00069 -0.00116 0.00167 0.00053 2.69972 R31 2.65525 -0.00158 -0.00092 -0.00078 -0.00170 2.65355 R32 2.91802 -0.00108 0.00036 -0.00192 -0.00157 2.91645 R33 2.07531 -0.00020 0.00017 -0.00029 -0.00012 2.07519 R34 2.67388 -0.00050 -0.00131 0.00088 -0.00043 2.67345 R35 2.89180 0.00009 0.00069 -0.00062 0.00008 2.89187 R36 2.08132 -0.00025 0.00018 -0.00070 -0.00052 2.08080 R37 2.67779 -0.00022 -0.00007 -0.00015 -0.00023 2.67756 R38 2.06710 -0.00001 0.00025 -0.00028 -0.00003 2.06706 R39 5.39653 0.00018 -0.00432 0.00722 0.00289 5.39942 R40 2.71865 -0.00074 0.00096 -0.00157 -0.00061 2.71804 R41 1.85280 -0.00019 -0.00018 -0.00004 -0.00022 1.85258 R42 1.83645 0.00006 -0.00017 0.00014 -0.00003 1.83642 R43 2.51755 -0.00077 0.00023 -0.00092 -0.00070 2.51685 R44 2.30121 -0.00014 0.00002 -0.00025 -0.00024 2.30097 R45 2.73377 0.00016 0.00014 -0.00004 0.00010 2.73387 R46 2.91249 0.00010 0.00090 -0.00181 -0.00091 2.91158 R47 2.07271 0.00012 0.00059 -0.00018 0.00041 2.07313 R48 2.70219 -0.00022 -0.00046 -0.00051 -0.00097 2.70122 R49 2.88118 0.00035 -0.00033 0.00125 0.00091 2.88210 R50 2.89166 0.00002 0.00102 -0.00042 0.00059 2.89225 R51 2.07147 0.00005 -0.00022 0.00043 0.00021 2.07168 R52 2.72325 -0.00087 0.00026 -0.00102 -0.00076 2.72249 R53 2.63990 0.00041 -0.00010 0.00003 -0.00008 2.63982 R54 2.92833 0.00016 0.00158 -0.00109 0.00049 2.92882 R55 2.07889 0.00003 0.00021 -0.00006 0.00015 2.07904 R56 2.67967 -0.00019 -0.00030 0.00018 -0.00012 2.67954 R57 2.92726 -0.00082 -0.00145 -0.00057 -0.00202 2.92524 R58 2.07476 -0.00003 0.00025 -0.00031 -0.00007 2.07469 R59 2.70038 -0.00019 -0.00018 -0.00022 -0.00041 2.69998 R60 2.05906 0.00011 0.00010 0.00014 0.00024 2.05930 R61 2.72128 0.00017 0.00026 0.00034 0.00060 2.72188 R62 1.83895 0.00007 -0.00012 0.00021 0.00008 1.83903 R63 1.83481 -0.00007 -0.00011 0.00002 -0.00009 1.83472 R64 2.55417 -0.00031 -0.00010 -0.00043 -0.00053 2.55365 R65 2.27992 -0.00008 0.00012 -0.00016 -0.00004 2.27988 R66 2.73760 -0.00028 -0.00004 -0.00007 -0.00011 2.73749 R67 2.06101 0.00013 -0.00010 0.00036 0.00025 2.06126 R68 2.06278 0.00001 0.00007 -0.00008 -0.00002 2.06277 R69 2.05979 0.00000 -0.00003 0.00002 0.00000 2.05979 R70 2.89348 -0.00076 0.00061 -0.00199 -0.00137 2.89211 R71 2.08167 -0.00013 -0.00014 0.00000 -0.00015 2.08152 R72 2.68728 0.00037 -0.00018 0.00074 0.00056 2.68784 R73 2.89119 -0.00013 0.00025 -0.00044 -0.00019 2.89100 R74 2.91120 -0.00027 -0.00010 -0.00046 -0.00055 2.91064 R75 2.06855 -0.00009 0.00013 -0.00024 -0.00011 2.06844 R76 2.67572 0.00001 -0.00069 0.00053 -0.00017 2.67555 R77 2.67199 0.00016 0.00034 -0.00008 0.00026 2.67225 R78 2.91164 0.00006 -0.00023 0.00063 0.00040 2.91203 R79 2.07018 -0.00003 0.00018 -0.00020 -0.00002 2.07016 R80 2.66385 -0.00016 -0.00025 0.00013 -0.00012 2.66373 R81 2.90763 0.00046 -0.00036 0.00190 0.00154 2.90917 R82 2.06956 0.00001 0.00005 0.00001 0.00007 2.06962 R83 2.69186 0.00116 -0.00036 0.00140 0.00104 2.69290 R84 2.07037 0.00014 0.00003 0.00036 0.00039 2.07076 R85 1.83431 0.00006 -0.00015 0.00021 0.00006 1.83437 R86 1.83856 0.00006 -0.00012 0.00018 0.00006 1.83862 R87 1.84530 0.00066 0.00001 0.00066 0.00067 1.84598 R88 2.51780 0.00007 0.00029 -0.00011 0.00018 2.51797 R89 2.29677 -0.00011 -0.00022 0.00008 -0.00013 2.29664 R90 2.72627 0.00015 -0.00008 0.00023 0.00015 2.72642 R91 2.06492 -0.00003 0.00004 -0.00009 -0.00005 2.06487 R92 2.05842 -0.00004 0.00002 -0.00008 -0.00006 2.05836 R93 2.06472 -0.00003 -0.00003 0.00000 -0.00003 2.06469 R94 2.06410 -0.00006 -0.00001 -0.00009 -0.00010 2.06400 R95 2.05759 0.00001 -0.00002 0.00005 0.00002 2.05762 R96 2.06496 0.00002 -0.00010 0.00010 0.00000 2.06496 A1 2.17401 -0.00085 -0.00169 -0.00020 -0.00181 2.17219 A2 2.18229 0.00127 0.00377 0.00089 0.00462 2.18691 A3 1.91951 -0.00044 -0.00221 -0.00034 -0.00259 1.91692 A4 1.94961 -0.00007 -0.00076 0.00067 -0.00012 1.94948 A5 1.96001 0.00057 -0.00271 0.00427 0.00167 1.96167 A6 1.86496 0.00008 -0.00142 0.00234 0.00090 1.86586 A7 1.87467 0.00016 0.00517 -0.00296 0.00219 1.87685 A8 1.96039 0.00035 0.00089 0.00096 0.00187 1.96226 A9 1.85319 -0.00112 -0.00134 -0.00543 -0.00680 1.84638 A10 1.93512 -0.00040 -0.00111 0.00029 -0.00075 1.93437 A11 1.87008 0.00009 0.00077 -0.00064 0.00010 1.87018 A12 1.93885 0.00003 0.00000 -0.00051 -0.00053 1.93831 A13 1.89335 0.00024 -0.00036 0.00104 0.00065 1.89400 A14 1.87453 0.00016 0.00090 -0.00044 0.00045 1.87498 A15 1.95215 -0.00012 -0.00025 0.00032 0.00009 1.95224 A16 1.91184 -0.00010 0.00150 0.00005 0.00161 1.91345 A17 1.87922 -0.00003 -0.00086 0.00099 0.00011 1.87933 A18 1.84436 0.00010 0.00053 -0.00016 0.00034 1.84471 A19 1.92004 -0.00003 -0.00048 -0.00030 -0.00081 1.91924 A20 1.96125 0.00014 -0.00066 0.00048 -0.00019 1.96107 A21 1.94376 -0.00008 0.00004 -0.00100 -0.00095 1.94281 A22 2.08834 0.00032 0.00193 -0.00023 0.00176 2.09010 A23 2.09847 0.00001 0.00028 0.00031 0.00057 2.09904 A24 2.09493 -0.00033 -0.00231 0.00014 -0.00220 2.09274 A25 2.10671 0.00021 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-1.70684 -0.00011 -0.00597 -0.00108 -0.00704 -1.71389 D163 0.33563 -0.00019 -0.00654 -0.00103 -0.00757 0.32806 D164 2.43669 0.00017 -0.00624 0.00187 -0.00438 2.43231 D165 0.83438 -0.00002 -0.00308 -0.00058 -0.00366 0.83071 D166 2.97013 -0.00010 -0.00320 -0.00029 -0.00349 2.96665 D167 -1.23014 -0.00001 -0.00293 -0.00046 -0.00339 -1.23353 D168 -1.42610 0.00003 0.00790 -0.00078 0.00713 -1.41897 D169 0.59238 -0.00012 0.00904 -0.00199 0.00707 0.59944 D170 2.70320 0.00012 0.00935 -0.00087 0.00849 2.71168 D171 2.82875 -0.00001 0.00834 -0.00193 0.00640 2.83515 D172 -1.43596 -0.00016 0.00948 -0.00314 0.00635 -1.42962 D173 0.67486 0.00008 0.00979 -0.00202 0.00776 0.68262 D174 0.73927 0.00004 0.00916 -0.00301 0.00616 0.74543 D175 2.75774 -0.00010 0.01031 -0.00422 0.00610 2.76384 D176 -1.41462 0.00014 0.01061 -0.00310 0.00752 -1.40711 D177 -1.20084 -0.00015 -0.00751 0.00866 0.00116 -1.19967 D178 2.90631 0.00011 -0.00688 0.01052 0.00363 2.90994 D179 0.85236 0.00027 -0.00651 0.01115 0.00465 0.85701 D180 2.53853 0.00006 0.00511 -0.00900 -0.00389 2.53464 D181 -1.64487 0.00016 0.00553 -0.00875 -0.00322 -1.64809 D182 0.47272 0.00027 0.00612 -0.00729 -0.00117 0.47155 D183 3.05243 0.00013 0.00215 0.00118 0.00333 3.05576 D184 -0.04602 -0.00036 -0.00566 -0.00237 -0.00802 -0.05404 D185 -0.84891 -0.00022 0.01266 -0.01934 -0.00668 -0.85559 D186 1.26092 -0.00017 0.01314 -0.01919 -0.00605 1.25487 D187 -2.93831 -0.00011 0.01231 -0.01811 -0.00580 -2.94411 D188 -3.05606 0.00029 0.00385 0.00063 0.00448 -3.05158 D189 1.12648 0.00000 0.00202 -0.00022 0.00179 1.12828 D190 -0.99096 0.00007 0.00240 -0.00024 0.00216 -0.98879 D191 1.12596 0.00022 0.00307 -0.00010 0.00297 1.12893 D192 -0.97468 -0.00008 0.00124 -0.00096 0.00028 -0.97440 D193 -3.09212 -0.00001 0.00162 -0.00097 0.00065 -3.09147 D194 -1.01732 0.00019 0.00172 0.00203 0.00374 -1.01357 D195 -3.11796 -0.00010 -0.00012 0.00118 0.00106 -3.11690 D196 1.04779 -0.00003 0.00027 0.00116 0.00143 1.04922 D197 1.03556 0.00009 -0.00164 0.00238 0.00074 1.03629 D198 -1.04845 0.00008 -0.00172 0.00186 0.00013 -1.04831 D199 -3.09325 -0.00010 -0.00312 0.00263 -0.00049 -3.09373 D200 2.72117 -0.00021 -0.01702 0.00198 -0.01505 2.70612 D201 -0.47842 0.00022 -0.00722 0.00760 0.00039 -0.47803 D202 -1.51177 -0.00034 -0.01934 0.00347 -0.01587 -1.52764 D203 1.57182 0.00009 -0.00954 0.00910 -0.00043 1.57139 D204 0.56265 -0.00014 -0.01751 0.00312 -0.01439 0.54825 D205 -2.63694 0.00029 -0.00771 0.00875 0.00104 -2.63590 D206 2.96624 0.00002 0.00116 -0.00203 -0.00087 2.96537 D207 0.90787 0.00000 0.00089 -0.00223 -0.00134 0.90653 D208 -1.11981 0.00000 0.00068 -0.00172 -0.00105 -1.12086 D209 0.93357 0.00007 0.00139 -0.00218 -0.00079 0.93279 D210 -1.12480 0.00004 0.00112 -0.00238 -0.00126 -1.12606 D211 3.13071 0.00005 0.00091 -0.00187 -0.00097 3.12974 D212 -1.21439 -0.00009 0.00102 -0.00253 -0.00151 -1.21590 D213 3.01042 -0.00012 0.00075 -0.00273 -0.00198 3.00844 D214 0.98275 -0.00011 0.00054 -0.00222 -0.00169 0.98106 D215 -1.01882 0.00002 0.00032 -0.00043 -0.00012 -1.01894 D216 -3.10970 0.00005 0.00042 -0.00018 0.00023 -3.10946 D217 1.06435 -0.00009 0.00064 -0.00068 -0.00004 1.06431 D218 -2.90149 0.00002 0.00064 -0.00133 -0.00069 -2.90219 D219 -0.80917 -0.00009 0.00058 -0.00198 -0.00140 -0.81058 D220 1.23289 0.00007 0.00031 -0.00115 -0.00084 1.23205 D221 -0.88987 0.00009 -0.00160 0.00337 0.00176 -0.88811 D222 1.18593 -0.00004 -0.00311 0.00372 0.00061 1.18654 D223 -3.05948 -0.00008 -0.00306 0.00303 -0.00002 -3.05950 D224 1.15960 0.00012 -0.00115 0.00347 0.00232 1.16193 D225 -3.04778 -0.00001 -0.00265 0.00382 0.00116 -3.04661 D226 -1.01000 -0.00005 -0.00260 0.00313 0.00053 -1.00947 D227 -3.06367 0.00013 -0.00110 0.00314 0.00204 -3.06163 D228 -0.98786 0.00000 -0.00261 0.00349 0.00089 -0.98698 D229 1.04991 -0.00003 -0.00255 0.00281 0.00026 1.05016 D230 -0.83656 0.00000 0.00018 0.00241 0.00259 -0.83397 D231 1.32932 0.00008 -0.00055 0.00357 0.00302 1.33234 D232 -2.87527 0.00005 -0.00036 0.00314 0.00278 -2.87250 D233 -1.15671 0.00024 0.00038 -0.00070 -0.00032 -1.15702 D234 0.91683 -0.00002 0.00030 -0.00182 -0.00152 0.91532 D235 3.02190 0.00002 0.00004 -0.00239 -0.00235 3.01955 D236 3.04531 0.00027 0.00110 -0.00097 0.00013 3.04544 D237 -1.16433 0.00001 0.00102 -0.00210 -0.00107 -1.16541 D238 0.94073 0.00005 0.00075 -0.00266 -0.00191 0.93883 D239 1.02574 0.00020 0.00109 -0.00076 0.00032 1.02606 D240 3.09928 -0.00007 0.00101 -0.00189 -0.00088 3.09840 D241 -1.07884 -0.00002 0.00075 -0.00246 -0.00171 -1.08055 D242 0.97669 0.00007 0.00061 0.00315 0.00376 0.98045 D243 -1.18700 0.00018 -0.00005 0.00293 0.00288 -1.18412 D244 3.04767 0.00013 0.00071 0.00278 0.00349 3.05116 D245 3.09382 0.00025 0.00329 0.00549 0.00876 3.10258 D246 0.01180 -0.00019 -0.00671 -0.00042 -0.00711 0.00469 D247 1.06955 0.00000 0.00029 -0.00112 -0.00083 1.06873 D248 -3.12904 -0.00001 0.00040 -0.00131 -0.00091 -3.12995 D249 -1.04009 -0.00001 0.00037 -0.00134 -0.00097 -1.04106 Item Value Threshold Converged? Maximum Force 0.004207 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.141072 0.001800 NO RMS Displacement 0.028837 0.001200 NO Predicted change in Energy=-2.097446D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 16:10:49 2014, MaxMem= 1048576000 cpu: 7.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315267 -0.592437 2.006766 2 6 0 -4.554918 -0.737108 -0.092416 3 6 0 -5.732743 -0.167951 0.709963 4 6 0 -5.773732 -0.768500 2.116110 5 6 0 -4.419884 -0.627039 2.767526 6 1 0 -6.653102 -0.453514 0.181474 7 1 0 -6.526559 -0.215950 2.692670 8 1 0 -4.347464 -0.502833 3.841467 9 1 0 -4.731589 -1.770521 -0.389139 10 8 0 -3.310717 -0.702911 0.652654 11 8 0 -4.364057 0.109881 -1.192473 12 8 0 -5.620609 1.234081 0.851459 13 1 0 -5.468519 1.579012 -0.043813 14 8 0 -6.153370 -2.136314 1.941691 15 1 0 -6.287170 -2.533827 2.816036 16 6 0 -1.933899 -0.256932 2.495717 17 8 0 -1.504072 -0.676730 3.688316 18 8 0 -1.196805 0.448514 1.825131 19 6 0 -2.073043 -1.781863 4.419634 20 1 0 -2.629650 -2.453544 3.764244 21 1 0 -1.225580 -2.303686 4.866346 22 1 0 -2.723394 -1.401802 5.211164 23 6 0 -2.884491 0.694041 -3.024795 24 6 0 -1.367097 -0.644512 -1.770585 25 6 0 -2.085116 -1.990434 -1.984583 26 6 0 -3.416076 -1.718106 -2.716847 27 6 0 -3.972532 -0.306691 -2.516530 28 1 0 -3.044005 0.859429 -4.094982 29 1 0 -2.288723 -2.413221 -0.991751 30 1 0 -3.157263 -1.758223 -3.786357 31 1 0 -4.863839 -0.204687 -3.142356 32 1 0 -1.796337 -0.180977 -0.880867 33 8 0 -1.558551 0.204195 -2.903732 34 8 0 0.004527 -0.710297 -1.477166 35 8 0 -1.393835 -2.920435 -2.796175 36 1 0 -0.631522 -3.255171 -2.278585 37 8 0 -4.423993 -2.669546 -2.422761 38 1 0 -4.074671 -3.539998 -2.677061 39 6 0 -3.008903 2.054744 -2.321450 40 8 0 -4.134009 2.672728 -2.676537 41 8 0 -2.175166 2.523438 -1.567916 42 6 0 1.933646 0.108122 -2.639544 43 6 0 2.694831 -0.516333 -0.397843 44 6 0 2.965225 -1.857684 -1.083505 45 6 0 1.805041 -2.280559 -2.020112 46 6 0 0.957064 -1.074358 -2.491521 47 1 0 2.791295 -0.225214 -3.236913 48 1 0 3.075577 -2.603794 -0.282541 49 1 0 2.276664 -2.716264 -2.910659 50 1 0 0.455669 -1.289221 -3.434894 51 1 0 1.860468 -0.622495 0.305299 52 8 0 2.371378 0.521619 -1.343141 53 8 0 3.853861 -0.124343 0.276261 54 8 0 4.134741 -1.779695 -1.881468 55 1 0 4.823694 -1.362158 -1.335507 56 8 0 0.942435 -3.229982 -1.390923 57 1 0 1.431826 -4.062394 -1.289844 58 6 0 1.328947 1.281194 -3.403933 59 8 0 1.187470 2.401331 -2.661388 60 8 0 1.045025 1.194949 -4.573332 61 6 0 0.719937 3.561892 -3.391455 62 1 0 1.307525 3.694011 -4.300888 63 1 0 -0.333723 3.437059 -3.647854 64 1 0 0.856753 4.404921 -2.714205 65 6 0 4.878586 0.054494 2.436047 66 6 0 6.166935 1.958742 1.840357 67 6 0 5.048416 2.540975 0.955891 68 6 0 3.676359 2.026708 1.432981 69 6 0 3.697005 0.493310 1.567974 70 1 0 4.716845 0.446856 3.452503 71 1 0 5.215227 2.185116 -0.066662 72 1 0 3.457490 2.456962 2.416055 73 1 0 2.765809 0.138624 2.023875 74 1 0 7.147322 2.172400 1.403004 75 8 0 6.110590 0.546438 1.922993 76 8 0 6.023647 2.578889 3.103109 77 1 0 6.825751 2.413231 3.624130 78 8 0 5.127562 3.947598 0.910256 79 1 0 5.228913 4.248292 1.830012 80 8 0 2.615851 2.451190 0.581033 81 1 0 2.830355 2.149987 -0.323124 82 6 0 4.935262 -1.469865 2.552486 83 8 0 6.164580 -1.911907 2.814802 84 8 0 3.947886 -2.172347 2.459558 85 6 0 6.295401 -3.337993 2.990064 86 1 0 5.999881 -3.860605 2.077103 87 1 0 7.349956 -3.505812 3.204983 88 1 0 5.670512 -3.677725 3.819425 89 6 0 -4.373214 3.975439 -2.094583 90 1 0 -3.583248 4.669518 -2.389813 91 1 0 -5.334651 4.295400 -2.493137 92 1 0 -4.407581 3.902405 -1.004837 93 19 0 -0.003117 1.878899 -0.041132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759834 0.0356927 0.0326575 Leave Link 202 at Thu Oct 23 16:10:49 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9275.8856806855 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= 93 NActive= 93 NUniq= 93 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 Oct 23 16:10:49 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 805 809 813 818 818 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 16:10:55 2014, MaxMem= 1048576000 cpu: 49.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 16:10:56 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000575 0.001052 0.000513 Rot= 1.000000 -0.000101 0.000059 0.000128 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87235108379 Leave Link 401 at Thu Oct 23 16:11:37 2014, MaxMem= 1048576000 cpu: 325.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.09891017136 DIIS: error= 5.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09891017136 IErMin= 1 ErrMin= 5.34D-04 ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=7.84D-05 MaxDP=3.79D-03 OVMax= 6.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.84D-05 CP: 1.00D+00 E= -3496.10155545752 Delta-E= -0.002645286160 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10155545752 IErMin= 2 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.298D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.298D-01 0.103D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=2.63D-03 DE=-2.65D-03 OVMax= 4.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 1.04D+00 E= -3496.10149575942 Delta-E= 0.000059698106 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10155545752 IErMin= 2 ErrMin= 1.69D-04 ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 5.01D-05 IDIUse=3 WtCom= 3.38D-01 WtEn= 6.62D-01 Coeff-Com: -0.483D-01 0.684D+00 0.364D+00 Coeff-En: 0.000D+00 0.681D+00 0.319D+00 Coeff: -0.163D-01 0.682D+00 0.334D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.97D-03 DE= 5.97D-05 OVMax= 3.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.38D-06 CP: 1.00D+00 1.06D+00 4.73D-01 E= -3496.10160820144 Delta-E= -0.000112442025 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10160820144 IErMin= 4 ErrMin= 4.75D-05 ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 5.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.257D+00 0.153D+00 0.611D+00 Coeff: -0.217D-01 0.257D+00 0.153D+00 0.611D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=2.28D-04 DE=-1.12D-04 OVMax= 3.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 1.07D+00 4.47D-01 6.70D-01 E= -3496.10160957145 Delta-E= -0.000001370008 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10160957145 IErMin= 5 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-07 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.597D-01 0.402D-01 0.370D+00 0.536D+00 Coeff: -0.613D-02 0.597D-01 0.402D-01 0.370D+00 0.536D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=9.56D-05 DE=-1.37D-06 OVMax= 1.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.25D-07 CP: 1.00D+00 1.07D+00 4.57D-01 7.76D-01 6.95D-01 E= -3496.10161009956 Delta-E= -0.000000528107 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10161009956 IErMin= 6 ErrMin= 3.64D-06 ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 7.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.869D-02 0.799D-02 0.138D+00 0.267D+00 0.580D+00 Coeff: -0.132D-02 0.869D-02 0.799D-02 0.138D+00 0.267D+00 0.580D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=2.37D-05 DE=-5.28D-07 OVMax= 3.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.07D+00 4.59D-01 7.89D-01 7.21D-01 CP: 6.73D-01 E= -3496.10161012441 Delta-E= -0.000000024853 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10161012441 IErMin= 7 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-09 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-04-0.338D-02-0.683D-03 0.307D-01 0.852D-01 0.338D+00 Coeff-Com: 0.550D+00 Coeff: 0.497D-04-0.338D-02-0.683D-03 0.307D-01 0.852D-01 0.338D+00 Coeff: 0.550D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.49D-05 DE=-2.49D-08 OVMax= 2.24D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.16D-08 CP: 1.00D+00 1.07D+00 4.59D-01 7.90D-01 7.27D-01 CP: 7.39D-01 6.08D-01 E= -3496.10161012868 Delta-E= -0.000000004273 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10161012868 IErMin= 8 ErrMin= 7.78D-07 ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 6.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.347D-02-0.144D-02 0.397D-02 0.253D-01 0.159D+00 Coeff-Com: 0.378D+00 0.438D+00 Coeff: 0.196D-03-0.347D-02-0.144D-02 0.397D-02 0.253D-01 0.159D+00 Coeff: 0.378D+00 0.438D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=6.08D-06 DE=-4.27D-09 OVMax= 9.04D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 1.07D+00 4.59D-01 7.90D-01 7.30D-01 CP: 7.48D-01 6.76D-01 5.80D-01 E= -3496.10161012990 Delta-E= -0.000000001221 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10161012990 IErMin= 9 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-11 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.914D-04-0.134D-02-0.622D-03-0.165D-02 0.268D-02 0.399D-01 Coeff-Com: 0.127D+00 0.217D+00 0.617D+00 Coeff: 0.914D-04-0.134D-02-0.622D-03-0.165D-02 0.268D-02 0.399D-01 Coeff: 0.127D+00 0.217D+00 0.617D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=8.96D-07 DE=-1.22D-09 OVMax= 1.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.78D-09 CP: 1.00D+00 1.07D+00 4.59D-01 7.90D-01 7.30D-01 CP: 7.51D-01 6.87D-01 6.24D-01 7.99D-01 E= -3496.10161012975 Delta-E= 0.000000000149 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.10161012990 IErMin=10 ErrMin= 3.70D-08 ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-12 BMatP= 6.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.209D-03-0.119D-03-0.135D-02-0.196D-02-0.608D-03 Coeff-Com: 0.149D-01 0.519D-01 0.320D+00 0.618D+00 Coeff: 0.200D-04-0.209D-03-0.119D-03-0.135D-02-0.196D-02-0.608D-03 Coeff: 0.149D-01 0.519D-01 0.320D+00 0.618D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=3.73D-07 DE= 1.49D-10 OVMax= 4.79D-07 SCF Done: E(RB3LYP) = -3496.10161013 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0075 KE= 3.470061783868D+03 PE=-2.672423746924D+04 EE= 1.048218839456D+04 Leave Link 502 at Thu Oct 23 16:21:36 2014, MaxMem= 1048576000 cpu: 4782.6 (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 Oct 23 16:21:37 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 16:21:37 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 16:24:47 2014, MaxMem= 1048576000 cpu: 1510.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.16472166D-01-3.50331603D-01 1.76153205D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203174 0.000151605 0.000097335 2 6 0.000454354 0.000006978 0.000089866 3 6 0.000046347 0.000208062 -0.000198499 4 6 0.000011915 0.000042540 -0.000072455 5 6 -0.000030504 -0.000012236 -0.000067592 6 1 -0.000025546 0.000015692 0.000058050 7 1 -0.000014085 -0.000010806 -0.000043766 8 1 -0.000095015 0.000139443 -0.000153750 9 1 0.000012627 0.000022647 -0.000226056 10 8 -0.000273830 -0.000577203 0.000072589 11 8 -0.000200852 0.000078464 0.000190525 12 8 -0.000267615 -0.000021543 0.000025120 13 1 0.000210118 -0.000062377 0.000030013 14 8 -0.000126822 0.000046772 -0.000093541 15 1 0.000079798 -0.000063105 0.000048248 16 6 -0.000245141 0.000083032 0.000081721 17 8 0.000043461 -0.000222355 0.000009122 18 8 0.000156049 0.000125501 0.000091219 19 6 0.000236067 -0.000045883 -0.000116547 20 1 0.000064354 0.000047636 0.000018500 21 1 0.000006575 0.000019755 0.000022512 22 1 -0.000003443 0.000009553 0.000114403 23 6 -0.000065329 -0.000393099 0.000192665 24 6 0.000861244 -0.000156939 0.000659637 25 6 -0.000277900 -0.000230038 -0.000417034 26 6 0.000273812 -0.000125599 0.000113558 27 6 -0.000052772 0.000266297 -0.000662848 28 1 -0.000125606 -0.000135474 -0.000054893 29 1 -0.000069818 0.000127453 0.000002587 30 1 -0.000052368 0.000047281 0.000052684 31 1 0.000013958 0.000069716 -0.000016998 32 1 -0.000723407 -0.000026131 -0.000219338 33 8 -0.000091315 0.000429446 0.000420768 34 8 -0.000400729 -0.000397657 -0.000086092 35 8 -0.000284538 0.000036904 0.000371647 36 1 0.000046752 0.000054378 -0.000051195 37 8 0.000244223 -0.000008954 0.000185331 38 1 -0.000036134 -0.000036063 -0.000066089 39 6 0.000172897 0.000274461 -0.000076311 40 8 0.000149264 -0.000378710 0.000085174 41 8 0.000239338 -0.000190216 0.000247348 42 6 0.000000348 -0.000114555 -0.000212545 43 6 0.000389656 0.000052285 0.000018930 44 6 0.000028765 0.000170297 -0.000013598 45 6 -0.000152372 -0.000100771 0.000199204 46 6 -0.000005767 0.000363827 -0.000153543 47 1 0.000182847 0.000109506 -0.000034422 48 1 0.000036793 0.000052857 0.000033467 49 1 -0.000074972 0.000087906 -0.000052389 50 1 -0.000042757 -0.000122352 0.000024382 51 1 -0.000085102 -0.000018556 -0.000104066 52 8 -0.000078480 0.000036019 0.000065170 53 8 -0.000015841 0.000023091 0.000174282 54 8 -0.000035931 -0.000057724 0.000031614 55 1 0.000010226 0.000047372 0.000024545 56 8 -0.000107050 0.000268539 -0.000298156 57 1 -0.000034681 -0.000018357 0.000076860 58 6 -0.000288927 -0.000082693 -0.000014845 59 8 0.000399368 0.000117715 -0.000153745 60 8 0.000082674 -0.000031073 0.000074193 61 6 -0.000145337 -0.000114199 0.000040280 62 1 0.000092590 0.000065966 0.000020377 63 1 0.000042968 -0.000030663 -0.000063783 64 1 -0.000049148 -0.000007229 -0.000009212 65 6 -0.000040055 0.000131971 0.000426639 66 6 -0.000026167 -0.000149567 0.000000759 67 6 0.000077103 0.000059177 0.000004474 68 6 0.000098647 -0.000006865 0.000177498 69 6 0.000388886 -0.000120113 0.000071610 70 1 -0.000101454 0.000044540 -0.000073460 71 1 -0.000002877 -0.000022557 0.000012960 72 1 0.000043445 -0.000112231 -0.000002983 73 1 -0.000090655 -0.000007150 -0.000049733 74 1 -0.000053618 -0.000005906 0.000007325 75 8 0.000035418 0.000084248 -0.000160118 76 8 -0.000090392 0.000167960 0.000028473 77 1 0.000045832 -0.000002092 0.000002141 78 8 -0.000096484 -0.000062651 -0.000037128 79 1 0.000053589 -0.000029589 0.000052057 80 8 0.000146810 0.000245002 0.000023911 81 1 -0.000086591 -0.000177939 -0.000157042 82 6 0.000027676 -0.000222188 -0.000944366 83 8 -0.000049064 0.000160196 0.000232168 84 8 -0.000016912 0.000088389 0.000363227 85 6 0.000003389 -0.000217524 0.000051457 86 1 -0.000023526 0.000050071 -0.000003719 87 1 -0.000017213 0.000029751 0.000005456 88 1 0.000015063 0.000014602 -0.000009706 89 6 -0.000046080 0.000162227 -0.000029077 90 1 -0.000004502 -0.000046991 0.000014545 91 1 0.000002078 0.000030642 0.000025855 92 1 -0.000021683 -0.000005838 -0.000020846 93 19 -0.000384091 0.000013989 -0.000342995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944366 RMS 0.000182210 Leave Link 716 at Thu Oct 23 16:24:47 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 0.001091665 RMS 0.000206020 Search for a local minimum. Step number 39 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20602D-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 38 39 DE= -2.04D-04 DEPred=-2.10D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 3.5676D-01 4.7325D-01 Trust test= 9.73D-01 RLast= 1.58D-01 DXMaxT set to 3.57D-01 ITU= 1 0 1 0 0 0 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 1 ITU= 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00211 0.00235 0.00319 0.00361 0.00409 Eigenvalues --- 0.00441 0.00476 0.00512 0.00546 0.00598 Eigenvalues --- 0.00852 0.00920 0.00979 0.01066 0.01109 Eigenvalues --- 0.01176 0.01288 0.01324 0.01380 0.01492 Eigenvalues --- 0.01495 0.01502 0.01510 0.01528 0.01553 Eigenvalues --- 0.01560 0.01583 0.01610 0.01628 0.01696 Eigenvalues --- 0.01707 0.01763 0.01916 0.02068 0.02108 Eigenvalues --- 0.02167 0.02221 0.02232 0.02271 0.02623 Eigenvalues --- 0.02697 0.02900 0.03133 0.03203 0.03420 Eigenvalues --- 0.03514 0.03596 0.03761 0.03847 0.04029 Eigenvalues --- 0.04243 0.04347 0.04411 0.04474 0.04552 Eigenvalues --- 0.04592 0.04656 0.04835 0.04906 0.04956 Eigenvalues --- 0.04972 0.05039 0.05109 0.05120 0.05246 Eigenvalues --- 0.05322 0.05419 0.05452 0.05585 0.05639 Eigenvalues --- 0.05773 0.05962 0.06011 0.06188 0.06210 Eigenvalues --- 0.06350 0.06467 0.06557 0.06720 0.06824 Eigenvalues --- 0.06906 0.06983 0.07055 0.07097 0.07184 Eigenvalues --- 0.07196 0.07221 0.07301 0.07479 0.07685 Eigenvalues --- 0.07851 0.08133 0.08363 0.08578 0.09171 Eigenvalues --- 0.09361 0.09706 0.09756 0.10010 0.10272 Eigenvalues --- 0.10328 0.10343 0.10397 0.10646 0.10761 Eigenvalues --- 0.10783 0.10793 0.10817 0.11049 0.11404 Eigenvalues --- 0.12051 0.12130 0.12865 0.13457 0.14414 Eigenvalues --- 0.14926 0.15121 0.15617 0.15699 0.15853 Eigenvalues --- 0.15889 0.15977 0.15985 0.15987 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16013 0.16014 0.16023 0.16033 Eigenvalues --- 0.16051 0.16093 0.16185 0.16273 0.16803 Eigenvalues --- 0.16972 0.17218 0.17310 0.17829 0.17890 Eigenvalues --- 0.18596 0.18907 0.19201 0.19495 0.19668 Eigenvalues --- 0.19874 0.20130 0.20265 0.20474 0.20680 Eigenvalues --- 0.21416 0.23087 0.23151 0.23502 0.24084 Eigenvalues --- 0.24148 0.24158 0.24834 0.24884 0.24950 Eigenvalues --- 0.24990 0.25000 0.25044 0.25083 0.25166 Eigenvalues --- 0.25376 0.25512 0.25740 0.25818 0.26120 Eigenvalues --- 0.26151 0.26247 0.26520 0.26661 0.26933 Eigenvalues --- 0.27198 0.27455 0.27607 0.28914 0.29318 Eigenvalues --- 0.29506 0.30232 0.30726 0.30806 0.31140 Eigenvalues --- 0.31244 0.31452 0.31499 0.31570 0.31604 Eigenvalues --- 0.31620 0.31695 0.31735 0.31831 0.31887 Eigenvalues --- 0.31914 0.31944 0.31950 0.32090 0.32209 Eigenvalues --- 0.32217 0.33020 0.33268 0.33521 0.33764 Eigenvalues --- 0.34001 0.34222 0.34226 0.34237 0.34241 Eigenvalues --- 0.34242 0.34269 0.34346 0.34424 0.34452 Eigenvalues --- 0.34464 0.37749 0.38439 0.38953 0.39578 Eigenvalues --- 0.39895 0.40490 0.40684 0.41641 0.41784 Eigenvalues --- 0.42476 0.42605 0.43000 0.43123 0.43243 Eigenvalues --- 0.43275 0.43327 0.43704 0.43951 0.44143 Eigenvalues --- 0.44359 0.44472 0.45328 0.45519 0.45764 Eigenvalues --- 0.45855 0.46501 0.48403 0.50506 0.51003 Eigenvalues --- 0.52306 0.53147 0.53671 0.54808 0.55565 Eigenvalues --- 0.56541 0.57551 0.57763 0.57964 0.58051 Eigenvalues --- 0.58077 0.58126 0.58176 0.64658 0.66241 Eigenvalues --- 0.74305 0.79806 0.96138 0.97354 0.98799 Eigenvalues --- 0.99211 2.50238 5.05051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 RFO step: Lambda=-3.29216702D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 3.31D-04 SmlDif= 1.00D-05 RMS Error= 0.4498299325D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.96632 0.02071 -0.02629 0.03926 Iteration 1 RMS(Cart)= 0.02065852 RMS(Int)= 0.00008114 Iteration 2 RMS(Cart)= 0.00019034 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000564 ITry= 1 IFail=0 DXMaxC= 1.08D-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 2.53543 0.00007 -0.00001 -0.00033 -0.00034 2.53508 R2 2.56742 0.00008 -0.00006 0.00042 0.00036 2.56778 R3 2.84077 0.00032 0.00009 -0.00019 -0.00009 2.84067 R4 2.89999 -0.00013 -0.00005 0.00041 0.00036 2.90035 R5 2.05902 0.00004 0.00002 0.00005 0.00007 2.05909 R6 2.74130 -0.00001 0.00006 -0.00056 -0.00050 2.74080 R7 2.64828 -0.00014 -0.00021 0.00073 0.00052 2.64880 R8 2.89047 -0.00008 0.00004 -0.00011 -0.00007 2.89040 R9 2.07690 -0.00001 -0.00001 -0.00005 -0.00006 2.07684 R10 2.67133 -0.00008 0.00005 -0.00050 -0.00045 2.67088 R11 2.85171 0.00015 0.00003 0.00053 0.00056 2.85226 R12 2.07395 -0.00002 0.00000 -0.00008 -0.00008 2.07387 R13 2.70268 0.00004 -0.00003 0.00019 0.00016 2.70284 R14 2.04756 -0.00014 0.00000 0.00019 0.00019 2.04775 R15 2.72537 -0.00009 -0.00004 0.00051 0.00048 2.72585 R16 1.83568 -0.00002 0.00000 -0.00009 -0.00009 1.83560 R17 1.83255 0.00006 0.00000 0.00012 0.00012 1.83267 R18 2.52353 0.00022 -0.00001 -0.00032 -0.00033 2.52319 R19 2.30721 0.00012 0.00003 0.00010 0.00013 2.30734 R20 2.72532 -0.00012 0.00001 -0.00012 -0.00011 2.72521 R21 2.06188 -0.00007 0.00000 -0.00022 -0.00021 2.06167 R22 2.06149 0.00001 -0.00002 0.00018 0.00016 2.06165 R23 2.06484 0.00009 0.00002 0.00011 0.00013 2.06498 R24 2.95404 -0.00047 -0.00011 -0.00046 -0.00057 2.95347 R25 2.06845 0.00005 0.00001 0.00007 0.00008 2.06853 R26 2.68096 -0.00071 -0.00003 -0.00047 -0.00050 2.68046 R27 2.90409 -0.00005 -0.00004 0.00035 0.00031 2.90440 R28 2.91095 0.00019 0.00002 0.00079 0.00081 2.91176 R29 2.06206 -0.00003 -0.00008 -0.00012 -0.00019 2.06187 R30 2.69972 -0.00045 -0.00016 0.00078 0.00063 2.70034 R31 2.65355 -0.00011 0.00000 -0.00090 -0.00091 2.65264 R32 2.91645 -0.00029 0.00008 -0.00245 -0.00237 2.91407 R33 2.07519 -0.00003 0.00001 -0.00026 -0.00025 2.07494 R34 2.67345 -0.00036 -0.00010 -0.00063 -0.00073 2.67272 R35 2.89187 0.00005 0.00008 -0.00033 -0.00025 2.89162 R36 2.08080 -0.00007 0.00002 -0.00028 -0.00027 2.08053 R37 2.67756 -0.00009 0.00000 -0.00037 -0.00037 2.67719 R38 2.06706 0.00000 0.00000 -0.00006 -0.00006 2.06700 R39 5.39942 -0.00033 -0.00026 -0.00390 -0.00416 5.39526 R40 2.71804 0.00034 0.00006 -0.00013 -0.00008 2.71796 R41 1.85258 -0.00001 0.00000 -0.00009 -0.00009 1.85249 R42 1.83642 0.00004 0.00000 0.00008 0.00009 1.83651 R43 2.51685 -0.00020 0.00001 -0.00085 -0.00083 2.51602 R44 2.30097 0.00024 0.00003 -0.00004 -0.00001 2.30096 R45 2.73387 0.00014 0.00001 0.00049 0.00049 2.73436 R46 2.91158 0.00044 0.00010 -0.00003 0.00007 2.91164 R47 2.07313 0.00013 0.00003 0.00012 0.00015 2.07328 R48 2.70122 0.00038 0.00005 0.00013 0.00018 2.70140 R49 2.88210 -0.00005 -0.00003 0.00006 0.00003 2.88212 R50 2.89225 -0.00020 0.00006 -0.00081 -0.00075 2.89150 R51 2.07168 0.00000 -0.00004 0.00038 0.00034 2.07202 R52 2.72249 0.00016 0.00006 -0.00043 -0.00037 2.72212 R53 2.63982 0.00026 0.00005 -0.00014 -0.00009 2.63973 R54 2.92882 0.00014 0.00011 -0.00020 -0.00010 2.92873 R55 2.07904 -0.00001 -0.00001 0.00006 0.00005 2.07910 R56 2.67954 -0.00005 -0.00003 0.00004 0.00001 2.67956 R57 2.92524 -0.00040 -0.00015 0.00004 -0.00011 2.92513 R58 2.07469 -0.00002 0.00001 -0.00016 -0.00015 2.07454 R59 2.69998 -0.00018 0.00000 -0.00051 -0.00050 2.69947 R60 2.05930 0.00002 -0.00001 0.00010 0.00009 2.05939 R61 2.72188 -0.00007 -0.00001 -0.00016 -0.00017 2.72171 R62 1.83903 0.00004 0.00000 0.00014 0.00014 1.83917 R63 1.83472 0.00001 0.00000 0.00001 0.00001 1.83473 R64 2.55365 -0.00009 0.00002 -0.00065 -0.00063 2.55302 R65 2.27988 -0.00009 -0.00001 0.00002 0.00001 2.27989 R66 2.73749 -0.00004 -0.00001 -0.00021 -0.00022 2.73727 R67 2.06126 0.00004 -0.00002 0.00020 0.00019 2.06145 R68 2.06277 -0.00002 0.00003 -0.00015 -0.00011 2.06265 R69 2.05979 -0.00001 0.00000 -0.00009 -0.00009 2.05970 R70 2.89211 -0.00019 0.00007 -0.00119 -0.00112 2.89099 R71 2.08152 -0.00004 -0.00002 -0.00007 -0.00009 2.08143 R72 2.68784 0.00007 -0.00005 0.00036 0.00031 2.68815 R73 2.89100 0.00008 0.00001 0.00019 0.00020 2.89120 R74 2.91064 -0.00013 -0.00002 -0.00022 -0.00024 2.91041 R75 2.06844 -0.00005 0.00000 -0.00016 -0.00016 2.06828 R76 2.67555 -0.00007 -0.00002 -0.00004 -0.00006 2.67549 R77 2.67225 0.00010 0.00000 0.00037 0.00038 2.67262 R78 2.91203 -0.00007 -0.00006 0.00022 0.00016 2.91219 R79 2.07016 -0.00001 0.00000 -0.00010 -0.00009 2.07006 R80 2.66373 -0.00010 -0.00002 -0.00014 -0.00017 2.66357 R81 2.90917 -0.00004 -0.00011 0.00027 0.00016 2.90933 R82 2.06962 -0.00006 -0.00001 -0.00012 -0.00012 2.06950 R83 2.69290 0.00005 0.00000 0.00067 0.00068 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-0.00507 -0.00547 -0.43836 D92 1.54711 -0.00006 -0.00041 -0.00466 -0.00508 1.54204 D93 -2.64180 -0.00002 -0.00059 -0.00285 -0.00344 -2.64524 D94 1.60549 -0.00017 -0.00056 -0.00595 -0.00651 1.59898 D95 -2.69769 -0.00010 -0.00057 -0.00555 -0.00612 -2.70381 D96 -0.60341 -0.00006 -0.00076 -0.00373 -0.00449 -0.60790 D97 -2.59389 -0.00018 -0.00075 -0.00401 -0.00476 -2.59865 D98 -0.61388 -0.00011 -0.00076 -0.00360 -0.00437 -0.61825 D99 1.48039 -0.00007 -0.00094 -0.00179 -0.00273 1.47766 D100 1.25725 0.00001 -0.00053 -0.00834 -0.00886 1.24839 D101 -2.94382 -0.00009 -0.00032 -0.00867 -0.00898 -2.95280 D102 -0.87363 -0.00008 -0.00043 -0.00813 -0.00856 -0.88220 D103 -1.11327 0.00011 -0.00034 0.00531 0.00498 -1.10829 D104 1.02008 -0.00001 -0.00024 0.00243 0.00219 1.02226 D105 3.06117 0.00013 -0.00029 0.00439 0.00410 3.06527 D106 -3.09663 0.00002 -0.00037 0.00463 0.00426 -3.09237 D107 -0.96329 -0.00010 -0.00028 0.00175 0.00147 -0.96181 D108 1.07781 0.00004 -0.00033 0.00371 0.00338 1.08119 D109 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0.00163 0.83581 D127 -1.22100 0.00013 -0.00029 0.00188 0.00158 -1.21942 D128 2.94839 0.00022 -0.00032 0.00262 0.00230 2.95069 D129 -1.32167 -0.00034 -0.00045 -0.00051 -0.00096 -1.32263 D130 2.90633 -0.00010 -0.00028 -0.00073 -0.00101 2.90533 D131 0.79254 0.00000 -0.00030 0.00001 -0.00029 0.79225 D132 0.73531 -0.00010 0.00010 0.00282 0.00292 0.73823 D133 -1.33790 -0.00011 -0.00013 0.00490 0.00477 -1.33313 D134 2.91249 0.00010 -0.00008 0.00594 0.00586 2.91835 D135 2.01268 0.00027 -0.00025 0.01406 0.01381 2.02648 D136 -1.15966 0.00014 -0.00056 0.01452 0.01396 -1.14570 D137 -2.20748 0.00016 -0.00011 0.01273 0.01262 -2.19486 D138 0.90337 0.00003 -0.00042 0.01319 0.01277 0.91614 D139 -0.12866 -0.00008 -0.00019 0.01141 0.01122 -0.11745 D140 2.98219 -0.00021 -0.00051 0.01188 0.01137 2.99356 D141 1.17544 0.00002 0.00005 -0.00146 -0.00141 1.17403 D142 -0.91157 -0.00010 0.00004 -0.00238 -0.00234 -0.91391 D143 -3.02582 -0.00002 0.00004 -0.00132 -0.00128 -3.02711 D144 -0.93332 0.00020 0.00016 0.00003 0.00020 -0.93312 D145 -3.02033 0.00008 0.00015 -0.00089 -0.00073 -3.02106 D146 1.14860 0.00016 0.00015 0.00018 0.00032 1.14893 D147 -3.00203 -0.00003 -0.00006 -0.00008 -0.00013 -3.00217 D148 1.19414 -0.00015 -0.00007 -0.00099 -0.00106 1.19308 D149 -0.92011 -0.00007 -0.00007 0.00007 -0.00001 -0.92012 D150 0.33946 -0.00001 -0.00007 -0.00351 -0.00358 0.33587 D151 -1.77978 0.00003 0.00001 -0.00237 -0.00236 -1.78214 D152 2.41734 -0.00040 -0.00005 -0.00358 -0.00363 2.41371 D153 -2.45540 -0.00011 0.00004 -0.00213 -0.00209 -2.45749 D154 -0.35777 -0.00019 -0.00005 -0.00200 -0.00206 -0.35983 D155 1.70828 0.00007 0.00001 -0.00248 -0.00248 1.70581 D156 0.40316 -0.00023 -0.00032 0.00416 0.00385 0.40701 D157 2.44511 -0.00018 -0.00036 0.00327 0.00291 2.44801 D158 -1.73383 -0.00001 -0.00034 0.00419 0.00386 -1.72997 D159 2.46287 -0.00012 -0.00030 0.00442 0.00413 2.46699 D160 -1.77837 -0.00006 -0.00034 0.00353 0.00318 -1.77519 D161 0.32588 0.00011 -0.00032 0.00445 0.00413 0.33001 D162 -1.71389 -0.00013 -0.00024 0.00369 0.00346 -1.71043 D163 0.32806 -0.00007 -0.00029 0.00280 0.00251 0.33057 D164 2.43231 0.00010 -0.00026 0.00372 0.00346 2.43577 D165 0.83071 -0.00012 0.00003 -0.00283 -0.00279 0.82792 D166 2.96665 0.00005 0.00011 -0.00247 -0.00236 2.96428 D167 -1.23353 0.00001 0.00009 -0.00210 -0.00201 -1.23553 D168 -1.41897 -0.00069 0.00030 -0.00751 -0.00721 -1.42618 D169 0.59944 0.00010 0.00034 -0.00510 -0.00476 0.59468 D170 2.71168 -0.00007 0.00034 -0.00470 -0.00436 2.70732 D171 2.83515 -0.00060 0.00032 -0.00678 -0.00646 2.82870 D172 -1.42962 0.00019 0.00036 -0.00437 -0.00401 -1.43363 D173 0.68262 0.00002 0.00037 -0.00398 -0.00361 0.67901 D174 0.74543 -0.00045 0.00043 -0.00728 -0.00685 0.73857 D175 2.76384 0.00034 0.00047 -0.00488 -0.00441 2.75943 D176 -1.40711 0.00017 0.00047 -0.00448 -0.00401 -1.41111 D177 -1.19967 0.00009 -0.00088 0.00648 0.00560 -1.19408 D178 2.90994 -0.00010 -0.00090 0.00617 0.00527 2.91521 D179 0.85701 0.00010 -0.00081 0.00666 0.00586 0.86287 D180 2.53464 -0.00024 -0.00031 0.00360 0.00329 2.53793 D181 -1.64809 -0.00029 -0.00032 0.00348 0.00316 -1.64493 D182 0.47155 -0.00024 -0.00032 0.00340 0.00307 0.47462 D183 3.05576 -0.00008 0.00017 -0.00165 -0.00148 3.05428 D184 -0.05404 0.00005 0.00050 -0.00212 -0.00162 -0.05566 D185 -0.85559 -0.00017 0.00152 -0.01499 -0.01347 -0.86906 D186 1.25487 -0.00015 0.00148 -0.01485 -0.01337 1.24150 D187 -2.94411 -0.00013 0.00142 -0.01449 -0.01307 -2.95718 D188 -3.05158 -0.00001 0.00022 -0.00166 -0.00144 -3.05302 D189 1.12828 0.00002 0.00023 -0.00106 -0.00083 1.12745 D190 -0.98879 -0.00002 0.00024 -0.00211 -0.00186 -0.99065 D191 1.12893 -0.00003 0.00015 -0.00211 -0.00196 1.12697 D192 -0.97440 0.00000 0.00017 -0.00151 -0.00135 -0.97574 D193 -3.09147 -0.00005 0.00018 -0.00256 -0.00238 -3.09385 D194 -1.01357 -0.00003 0.00007 -0.00094 -0.00087 -1.01444 D195 -3.11690 0.00001 0.00008 -0.00034 -0.00026 -3.11716 D196 1.04922 -0.00004 0.00009 -0.00139 -0.00130 1.04792 D197 1.03629 0.00003 -0.00026 0.00074 0.00048 1.03677 D198 -1.04831 0.00003 -0.00024 0.00083 0.00059 -1.04772 D199 -3.09373 -0.00015 -0.00045 -0.00006 -0.00051 -3.09424 D200 2.70612 0.00015 0.00001 0.00426 0.00428 2.71040 D201 -0.47803 -0.00017 -0.00201 -0.01595 -0.01797 -0.49600 D202 -1.52764 0.00007 -0.00022 0.00461 0.00439 -1.52325 D203 1.57139 -0.00025 -0.00225 -0.01560 -0.01786 1.55353 D204 0.54825 0.00020 -0.00001 0.00567 0.00566 0.55392 D205 -2.63590 -0.00012 -0.00203 -0.01454 -0.01658 -2.65248 D206 2.96537 0.00000 0.00011 -0.00026 -0.00015 2.96522 D207 0.90653 0.00001 0.00010 -0.00013 -0.00003 0.90649 D208 -1.12086 -0.00002 0.00008 -0.00071 -0.00063 -1.12149 D209 0.93279 0.00003 0.00017 -0.00046 -0.00029 0.93250 D210 -1.12606 0.00003 0.00016 -0.00033 -0.00017 -1.12623 D211 3.12974 0.00000 0.00013 -0.00091 -0.00077 3.12897 D212 -1.21590 -0.00005 0.00012 -0.00128 -0.00116 -1.21705 D213 3.00844 -0.00004 0.00011 -0.00115 -0.00104 3.00741 D214 0.98106 -0.00007 0.00009 -0.00172 -0.00164 0.97942 D215 -1.01894 0.00000 0.00008 0.00001 0.00009 -1.01885 D216 -3.10946 0.00001 0.00012 0.00011 0.00023 -3.10924 D217 1.06431 -0.00006 0.00008 0.00005 0.00013 1.06444 D218 -2.90219 0.00002 0.00028 -0.00021 0.00008 -2.90211 D219 -0.81058 -0.00003 0.00027 -0.00106 -0.00079 -0.81137 D220 1.23205 0.00004 0.00027 -0.00048 -0.00021 1.23184 D221 -0.88811 -0.00004 -0.00026 0.00011 -0.00015 -0.88826 D222 1.18654 -0.00005 -0.00033 -0.00034 -0.00067 1.18588 D223 -3.05950 -0.00004 -0.00024 0.00029 0.00004 -3.05946 D224 1.16193 -0.00001 -0.00024 0.00002 -0.00022 1.16171 D225 -3.04661 -0.00002 -0.00030 -0.00043 -0.00073 -3.04734 D226 -1.00947 -0.00001 -0.00022 0.00020 -0.00002 -1.00949 D227 -3.06163 0.00000 -0.00022 0.00048 0.00026 -3.06136 D228 -0.98698 -0.00001 -0.00028 0.00003 -0.00025 -0.98723 D229 1.05016 0.00000 -0.00020 0.00065 0.00046 1.05062 D230 -0.83397 0.00005 -0.00033 0.00431 0.00398 -0.83000 D231 1.33234 0.00003 -0.00043 0.00404 0.00361 1.33595 D232 -2.87250 0.00001 -0.00039 0.00411 0.00372 -2.86878 D233 -1.15702 0.00003 0.00008 0.00185 0.00193 -1.15509 D234 0.91532 0.00002 0.00010 0.00126 0.00136 0.91667 D235 3.01955 0.00002 0.00008 0.00243 0.00251 3.02206 D236 3.04544 0.00002 0.00012 0.00211 0.00223 3.04767 D237 -1.16541 0.00001 0.00014 0.00151 0.00166 -1.16375 D238 0.93883 0.00001 0.00013 0.00268 0.00281 0.94164 D239 1.02606 -0.00004 0.00006 0.00153 0.00159 1.02766 D240 3.09840 -0.00005 0.00008 0.00094 0.00102 3.09942 D241 -1.08055 -0.00005 0.00007 0.00211 0.00217 -1.07837 D242 0.98045 0.00010 -0.00016 0.00642 0.00626 0.98672 D243 -1.18412 0.00011 -0.00014 0.00711 0.00697 -1.17715 D244 3.05116 0.00009 -0.00013 0.00689 0.00676 3.05792 D245 3.10258 -0.00016 -0.00121 -0.00911 -0.01030 3.09228 D246 0.00469 0.00017 0.00090 0.01161 0.01249 0.01718 D247 1.06873 -0.00001 0.00008 -0.00090 -0.00082 1.06790 D248 -3.12995 -0.00001 0.00010 -0.00093 -0.00083 -3.13079 D249 -1.04106 0.00000 0.00010 -0.00086 -0.00075 -1.04181 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.107996 0.001800 NO RMS Displacement 0.020634 0.001200 NO Predicted change in Energy=-5.219511D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 16:24:48 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.335890 -0.593429 2.004652 2 6 0 -4.565369 -0.738616 -0.100743 3 6 0 -5.749791 -0.177803 0.698159 4 6 0 -5.793389 -0.784244 2.101657 5 6 0 -4.443584 -0.634597 2.760275 6 1 0 -6.666418 -0.465480 0.164424 7 1 0 -6.553327 -0.240220 2.676911 8 1 0 -4.377027 -0.507912 3.834405 9 1 0 -4.736539 -1.771024 -0.404249 10 8 0 -3.325193 -0.706252 0.650578 11 8 0 -4.372302 0.113598 -1.196722 12 8 0 -5.644903 1.223854 0.846368 13 1 0 -5.479303 1.571296 -0.045479 14 8 0 -6.161754 -2.154200 1.919352 15 1 0 -6.292045 -2.557877 2.791472 16 6 0 -1.959046 -0.248799 2.499826 17 8 0 -1.523538 -0.684457 3.684451 18 8 0 -1.230866 0.476756 1.840932 19 6 0 -2.075313 -1.813068 4.392611 20 1 0 -2.623613 -2.477985 3.723650 21 1 0 -1.220330 -2.332768 4.827523 22 1 0 -2.729934 -1.458951 5.192705 23 6 0 -2.883324 0.703957 -3.018076 24 6 0 -1.374619 -0.639747 -1.760123 25 6 0 -2.095422 -1.983788 -1.979620 26 6 0 -3.418353 -1.708438 -2.722576 27 6 0 -3.975431 -0.297572 -2.521151 28 1 0 -3.037197 0.875315 -4.088193 29 1 0 -2.308681 -2.404236 -0.987969 30 1 0 -3.150502 -1.744574 -3.789856 31 1 0 -4.863508 -0.192177 -3.150937 32 1 0 -1.808353 -0.173311 -0.874232 33 8 0 -1.558886 0.211921 -2.892658 34 8 0 -0.004962 -0.709633 -1.460816 35 8 0 -1.400483 -2.915333 -2.785627 36 1 0 -0.638226 -3.246744 -2.265908 37 8 0 -4.427875 -2.660723 -2.437827 38 1 0 -4.077243 -3.530396 -2.693160 39 6 0 -3.009551 2.061015 -2.307688 40 8 0 -4.131063 2.682318 -2.666678 41 8 0 -2.180968 2.522287 -1.543968 42 6 0 1.926844 0.103951 -2.626421 43 6 0 2.695013 -0.516440 -0.386436 44 6 0 2.958711 -1.859739 -1.070003 45 6 0 1.792851 -2.282838 -1.999350 46 6 0 0.947786 -1.075977 -2.474091 47 1 0 2.783009 -0.234492 -3.223193 48 1 0 3.072684 -2.603652 -0.267464 49 1 0 2.259242 -2.724464 -2.889638 50 1 0 0.445555 -1.293738 -3.416410 51 1 0 1.863114 -0.619239 0.320394 52 8 0 2.368444 0.519987 -1.332036 53 8 0 3.858654 -0.125810 0.280371 54 8 0 4.124110 -1.786714 -1.874443 55 1 0 4.816363 -1.367070 -1.334172 56 8 0 0.928791 -3.224923 -1.361789 57 1 0 1.416901 -4.057213 -1.253687 58 6 0 1.326643 1.276506 -3.395166 59 8 0 1.203486 2.404820 -2.662402 60 8 0 1.030468 1.182042 -4.560891 61 6 0 0.742355 3.562675 -3.400567 62 1 0 1.333193 3.686693 -4.309153 63 1 0 -0.311058 3.440632 -3.659057 64 1 0 0.880930 4.409317 -2.728277 65 6 0 4.898614 0.061529 2.431138 66 6 0 6.185573 1.960010 1.813521 67 6 0 5.060512 2.539699 0.935927 68 6 0 3.691691 2.030579 1.427869 69 6 0 3.711570 0.497758 1.570292 70 1 0 4.745444 0.459729 3.446596 71 1 0 5.217547 2.178036 -0.086085 72 1 0 3.482496 2.465796 2.410793 73 1 0 2.782957 0.145892 2.033975 74 1 0 7.162270 2.169415 1.366186 75 8 0 6.127098 0.548338 1.904479 76 8 0 6.054962 2.588722 3.073634 77 1 0 6.861434 2.424351 3.588390 78 8 0 5.141709 3.945853 0.882769 79 1 0 5.255190 4.250265 1.799955 80 8 0 2.624245 2.452667 0.582824 81 1 0 2.825633 2.142024 -0.321467 82 6 0 4.953609 -1.462447 2.554599 83 8 0 6.183663 -1.903320 2.814803 84 8 0 3.962423 -2.162889 2.490924 85 6 0 6.312767 -3.327283 3.009825 86 1 0 6.008951 -3.861821 2.106596 87 1 0 7.368593 -3.494029 3.218997 88 1 0 5.693495 -3.653368 3.848766 89 6 0 -4.373289 3.981794 -2.078129 90 1 0 -3.579246 4.676209 -2.361096 91 1 0 -5.330409 4.306433 -2.483224 92 1 0 -4.417952 3.900914 -0.989313 93 19 0 -0.009588 1.876991 -0.030419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762052 0.0355779 0.0325558 Leave Link 202 at Thu Oct 23 16:24:48 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9272.8501319454 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= 93 NActive= 93 NUniq= 93 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 Oct 23 16:24:48 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 805 810 813 818 819 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 16:24:54 2014, MaxMem= 1048576000 cpu: 49.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 16:24:54 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.002934 0.001478 0.003121 Rot= 1.000000 0.000151 -0.000076 0.000041 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87227334127 Leave Link 401 at Thu Oct 23 16:25:35 2014, MaxMem= 1048576000 cpu: 325.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.09930460078 DIIS: error= 4.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09930460078 IErMin= 1 ErrMin= 4.84D-04 ErrMax= 4.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=6.69D-05 MaxDP=6.10D-03 OVMax= 7.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.69D-05 CP: 1.00D+00 E= -3496.10159020294 Delta-E= -0.002285602157 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10159020294 IErMin= 2 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 1.22D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-01 0.106D+01 Coeff: -0.631D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.79D-04 DE=-2.29D-03 OVMax= 1.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 1.07D+00 E= -3496.10160278240 Delta-E= -0.000012579458 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10160278240 IErMin= 3 ErrMin= 6.90D-05 ErrMax= 6.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.591D+00 0.455D+00 Coeff: -0.455D-01 0.591D+00 0.455D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=6.23D-04 DE=-1.26D-05 OVMax= 1.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.66D-06 CP: 1.00D+00 1.08D+00 4.71D-01 E= -3496.10162197408 Delta-E= -0.000019191684 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10162197408 IErMin= 4 ErrMin= 2.64D-05 ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.177D+00 0.260D+00 0.578D+00 Coeff: -0.152D-01 0.177D+00 0.260D+00 0.578D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.89D-04 DE=-1.92D-05 OVMax= 6.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.09D+00 5.48D-01 6.87D-01 E= -3496.10162379410 Delta-E= -0.000001820019 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10162379410 IErMin= 5 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-02 0.615D-01 0.129D+00 0.371D+00 0.445D+00 Coeff: -0.574D-02 0.615D-01 0.129D+00 0.371D+00 0.445D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=9.95D-05 DE=-1.82D-06 OVMax= 2.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 1.09D+00 5.57D-01 7.55D-01 5.70D-01 E= -3496.10162415009 Delta-E= -0.000000355989 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10162415009 IErMin= 6 ErrMin= 3.68D-06 ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 4.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-04-0.366D-02 0.181D-01 0.871D-01 0.229D+00 0.669D+00 Coeff: -0.414D-04-0.366D-02 0.181D-01 0.871D-01 0.229D+00 0.669D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=3.04D-05 DE=-3.56D-07 OVMax= 3.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.09D+00 5.62D-01 7.65D-01 6.27D-01 CP: 7.32D-01 E= -3496.10162417055 Delta-E= -0.000000020456 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10162417055 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-03-0.794D-02-0.104D-02 0.178D-01 0.917D-01 0.379D+00 Coeff-Com: 0.520D+00 Coeff: 0.486D-03-0.794D-02-0.104D-02 0.178D-01 0.917D-01 0.379D+00 Coeff: 0.520D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=7.69D-06 DE=-2.05D-08 OVMax= 1.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 1.00D+00 1.09D+00 5.62D-01 7.67D-01 6.41D-01 CP: 7.73D-01 6.13D-01 E= -3496.10162417325 Delta-E= -0.000000002708 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10162417325 IErMin= 8 ErrMin= 4.18D-07 ErrMax= 4.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 4.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.438D-02-0.243D-02 0.204D-02 0.310D-01 0.158D+00 Coeff-Com: 0.309D+00 0.507D+00 Coeff: 0.291D-03-0.438D-02-0.243D-02 0.204D-02 0.310D-01 0.158D+00 Coeff: 0.309D+00 0.507D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=3.47D-06 DE=-2.71D-09 OVMax= 7.78D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.09D+00 5.62D-01 7.68D-01 6.42D-01 CP: 7.86D-01 6.58D-01 6.55D-01 E= -3496.10162417390 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10162417390 IErMin= 9 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-11 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-04-0.978D-03-0.116D-02-0.215D-02 0.141D-03 0.187D-01 Coeff-Com: 0.818D-01 0.309D+00 0.595D+00 Coeff: 0.745D-04-0.978D-03-0.116D-02-0.215D-02 0.141D-03 0.187D-01 Coeff: 0.818D-01 0.309D+00 0.595D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.15D-06 DE=-6.49D-10 OVMax= 2.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.41D-09 CP: 1.00D+00 1.09D+00 5.62D-01 7.68D-01 6.42D-01 CP: 7.88D-01 6.76D-01 7.45D-01 7.00D-01 E= -3496.10162417420 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.10162417420 IErMin=10 ErrMin= 3.02D-08 ErrMax= 3.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-12 BMatP= 7.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-05-0.358D-04-0.314D-03-0.120D-02-0.288D-02-0.594D-02 Coeff-Com: 0.109D-01 0.104D+00 0.300D+00 0.596D+00 Coeff: 0.760D-05-0.358D-04-0.314D-03-0.120D-02-0.288D-02-0.594D-02 Coeff: 0.109D-01 0.104D+00 0.300D+00 0.596D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=2.38D-07 DE=-2.91D-10 OVMax= 4.64D-07 SCF Done: E(RB3LYP) = -3496.10162417 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0075 KE= 3.470067651417D+03 PE=-2.671811746966D+04 EE= 1.047909806212D+04 Leave Link 502 at Thu Oct 23 16:35:28 2014, MaxMem= 1048576000 cpu: 4726.6 (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 Oct 23 16:35:29 2014, MaxMem= 1048576000 cpu: 7.2 (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 Oct 23 16:35:29 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 16:38:39 2014, MaxMem= 1048576000 cpu: 1515.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.81215367D-01-3.65826510D-01 1.72079590D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028363 -0.000011487 0.000081426 2 6 0.000157310 -0.000360774 -0.000151963 3 6 0.000263610 0.000061124 0.000055226 4 6 0.000004624 -0.000069093 0.000029346 5 6 -0.000001160 -0.000102688 0.000050317 6 1 -0.000021452 -0.000009074 0.000011326 7 1 -0.000021169 0.000018873 -0.000040097 8 1 0.000042422 0.000044855 -0.000034746 9 1 -0.000170955 0.000099687 -0.000099621 10 8 -0.000121997 -0.000230721 0.000120354 11 8 -0.000290414 0.000117160 0.000313707 12 8 -0.000151426 -0.000013189 -0.000152118 13 1 0.000117690 0.000150049 -0.000050981 14 8 -0.000077259 0.000040431 -0.000018890 15 1 0.000072558 -0.000018386 0.000001173 16 6 0.000045784 0.000079259 -0.000203320 17 8 0.000191849 -0.000086785 0.000068566 18 8 0.000116240 -0.000018729 0.000092594 19 6 -0.000166057 0.000136771 0.000029974 20 1 -0.000046287 -0.000016620 -0.000034642 21 1 0.000010442 0.000084045 -0.000067655 22 1 -0.000034619 -0.000021161 0.000038856 23 6 -0.000073158 -0.000072545 -0.000170685 24 6 0.000261315 0.000322080 0.000487795 25 6 0.000290536 0.000303468 -0.000262829 26 6 -0.000090402 0.000013387 0.000236392 27 6 0.000159222 0.000269279 -0.000195983 28 1 -0.000055617 -0.000123205 -0.000039329 29 1 0.000058118 -0.000131962 -0.000040465 30 1 -0.000149332 -0.000107715 -0.000036003 31 1 0.000020791 0.000076317 0.000007242 32 1 -0.000533320 -0.000414581 0.000091920 33 8 0.000069294 0.000144633 0.000299088 34 8 -0.000187858 -0.000121866 -0.000075367 35 8 -0.000014627 -0.000183508 0.000238679 36 1 -0.000132218 -0.000196621 0.000236326 37 8 0.000009092 -0.000091597 -0.000111385 38 1 -0.000032517 0.000003021 -0.000045774 39 6 0.000089449 -0.000172961 0.000052095 40 8 0.000020658 0.000011016 0.000014768 41 8 0.000307875 0.000041623 -0.000038743 42 6 0.000154259 -0.000143170 -0.000371879 43 6 0.000314311 0.000174014 0.000154996 44 6 0.000172372 0.000028618 -0.000109099 45 6 0.000137582 0.000011659 0.000207557 46 6 0.000039985 0.000335372 -0.000149346 47 1 0.000146852 0.000112216 -0.000067697 48 1 -0.000060239 -0.000004452 0.000044280 49 1 -0.000026319 -0.000049226 -0.000052567 50 1 0.000085495 0.000067430 0.000008699 51 1 0.000099713 -0.000008604 0.000040621 52 8 -0.000333635 -0.000011353 -0.000079637 53 8 -0.000118237 -0.000335658 0.000043852 54 8 -0.000001118 0.000021156 0.000058846 55 1 -0.000006241 0.000006831 0.000006780 56 8 -0.000182960 0.000270653 -0.000419556 57 1 -0.000087473 -0.000087136 0.000034060 58 6 -0.000527290 -0.000284246 -0.000084290 59 8 0.000346581 -0.000035128 0.000204365 60 8 0.000239332 -0.000010612 -0.000068586 61 6 -0.000093285 -0.000014092 0.000124585 62 1 -0.000008831 0.000075982 0.000014935 63 1 -0.000047378 -0.000044346 -0.000136524 64 1 -0.000002969 -0.000030304 0.000022510 65 6 0.000097102 -0.000006644 -0.000598869 66 6 -0.000048276 -0.000015852 -0.000051514 67 6 -0.000037163 0.000048310 0.000014282 68 6 -0.000077908 -0.000104700 -0.000226015 69 6 -0.000046321 0.000207646 0.000031485 70 1 0.000016011 -0.000172347 -0.000025518 71 1 -0.000021051 0.000002473 -0.000008792 72 1 -0.000034803 -0.000031584 -0.000024979 73 1 0.000008060 0.000041331 -0.000028786 74 1 0.000019383 -0.000049054 -0.000011952 75 8 0.000023377 0.000250816 0.000058634 76 8 -0.000000880 -0.000068894 0.000048386 77 1 -0.000005778 0.000022560 0.000009766 78 8 -0.000023720 -0.000017089 -0.000010542 79 1 0.000006880 -0.000017261 -0.000007024 80 8 -0.000117219 0.000097710 0.000151564 81 1 0.000223728 0.000002171 0.000106106 82 6 -0.000364371 0.000060908 0.002163509 83 8 0.000286641 -0.000136688 -0.000592763 84 8 0.000073266 0.000215798 -0.000914071 85 6 -0.000027966 -0.000001509 -0.000014815 86 1 0.000004226 -0.000038198 0.000021897 87 1 0.000006715 -0.000011326 -0.000009720 88 1 -0.000011323 0.000024623 -0.000001331 89 6 -0.000063886 0.000037480 0.000033270 90 1 0.000024957 -0.000031205 -0.000002833 91 1 0.000008806 0.000002170 0.000010688 92 1 -0.000020222 0.000026454 -0.000023877 93 19 -0.000047449 0.000174487 -0.000209666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163509 RMS 0.000204715 Leave Link 716 at Thu Oct 23 16:38:39 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 0.000767950 RMS 0.000175730 Search for a local minimum. Step number 40 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17573D-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 38 39 40 DE= -1.40D-05 DEPred=-5.22D-05 R= 2.69D-01 Trust test= 2.69D-01 RLast= 8.79D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 1 0 0 0 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 ITU= 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00191 0.00213 0.00334 0.00355 0.00368 Eigenvalues --- 0.00414 0.00451 0.00508 0.00544 0.00601 Eigenvalues --- 0.00786 0.00888 0.00971 0.01042 0.01162 Eigenvalues --- 0.01241 0.01295 0.01357 0.01475 0.01493 Eigenvalues --- 0.01497 0.01510 0.01512 0.01544 0.01557 Eigenvalues --- 0.01578 0.01603 0.01614 0.01689 0.01706 Eigenvalues --- 0.01759 0.01821 0.01947 0.02080 0.02148 Eigenvalues --- 0.02219 0.02231 0.02265 0.02398 0.02698 Eigenvalues --- 0.02757 0.02970 0.03122 0.03318 0.03420 Eigenvalues --- 0.03519 0.03596 0.03764 0.03839 0.04038 Eigenvalues --- 0.04304 0.04362 0.04427 0.04473 0.04568 Eigenvalues --- 0.04604 0.04673 0.04848 0.04902 0.04957 Eigenvalues --- 0.04986 0.05043 0.05108 0.05139 0.05231 Eigenvalues --- 0.05313 0.05437 0.05484 0.05611 0.05639 Eigenvalues --- 0.05775 0.05952 0.06041 0.06204 0.06246 Eigenvalues --- 0.06350 0.06544 0.06560 0.06716 0.06803 Eigenvalues --- 0.06903 0.07051 0.07097 0.07155 0.07186 Eigenvalues --- 0.07202 0.07272 0.07463 0.07592 0.07695 Eigenvalues --- 0.07870 0.08128 0.08369 0.08607 0.09165 Eigenvalues --- 0.09414 0.09705 0.09797 0.10010 0.10279 Eigenvalues --- 0.10332 0.10345 0.10398 0.10636 0.10753 Eigenvalues --- 0.10786 0.10792 0.10812 0.11137 0.11421 Eigenvalues --- 0.12111 0.12148 0.13070 0.13503 0.14544 Eigenvalues --- 0.14967 0.15098 0.15634 0.15705 0.15860 Eigenvalues --- 0.15899 0.15957 0.15985 0.15991 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16001 0.16007 Eigenvalues --- 0.16009 0.16013 0.16020 0.16023 0.16039 Eigenvalues --- 0.16046 0.16107 0.16240 0.16719 0.16944 Eigenvalues --- 0.17054 0.17248 0.17381 0.17692 0.18023 Eigenvalues --- 0.18604 0.18913 0.19347 0.19479 0.19661 Eigenvalues --- 0.19999 0.20149 0.20268 0.20502 0.20754 Eigenvalues --- 0.21469 0.23124 0.23247 0.23421 0.24134 Eigenvalues --- 0.24164 0.24529 0.24864 0.24901 0.24942 Eigenvalues --- 0.24985 0.25025 0.25049 0.25073 0.25242 Eigenvalues --- 0.25472 0.25644 0.25733 0.25899 0.26117 Eigenvalues --- 0.26155 0.26252 0.26584 0.26766 0.27162 Eigenvalues --- 0.27383 0.27392 0.27724 0.28928 0.29340 Eigenvalues --- 0.29534 0.30236 0.30718 0.30880 0.31143 Eigenvalues --- 0.31245 0.31465 0.31500 0.31587 0.31605 Eigenvalues --- 0.31634 0.31695 0.31734 0.31834 0.31896 Eigenvalues --- 0.31914 0.31943 0.31946 0.32095 0.32216 Eigenvalues --- 0.32623 0.33230 0.33479 0.33700 0.33887 Eigenvalues --- 0.33993 0.34222 0.34226 0.34238 0.34241 Eigenvalues --- 0.34246 0.34307 0.34357 0.34445 0.34452 Eigenvalues --- 0.34465 0.37714 0.38432 0.38948 0.39597 Eigenvalues --- 0.39813 0.40446 0.40723 0.41620 0.42027 Eigenvalues --- 0.42527 0.42637 0.43043 0.43106 0.43253 Eigenvalues --- 0.43320 0.43614 0.43697 0.44040 0.44170 Eigenvalues --- 0.44360 0.44462 0.45204 0.45674 0.45711 Eigenvalues --- 0.45927 0.46554 0.48749 0.50870 0.51231 Eigenvalues --- 0.52538 0.52861 0.53340 0.54553 0.55527 Eigenvalues --- 0.56500 0.57630 0.57821 0.58009 0.58049 Eigenvalues --- 0.58076 0.58128 0.58176 0.65154 0.67277 Eigenvalues --- 0.73929 0.79664 0.96147 0.97388 0.98792 Eigenvalues --- 0.99228 2.49405 5.01816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.21600711D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.31D-04 SmlDif= 1.00D-05 RMS Error= 0.4531325364D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.57366 0.60837 -0.08445 -0.11258 0.01499 Iteration 1 RMS(Cart)= 0.01222529 RMS(Int)= 0.00004072 Iteration 2 RMS(Cart)= 0.00008136 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000789 ITry= 1 IFail=0 DXMaxC= 6.59D-02 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 2.53508 -0.00002 0.00004 -0.00020 -0.00015 2.53493 R2 2.56778 -0.00001 -0.00011 0.00030 0.00019 2.56796 R3 2.84067 0.00012 -0.00010 0.00002 -0.00007 2.84060 R4 2.90035 -0.00016 -0.00015 0.00047 0.00032 2.90067 R5 2.05909 -0.00004 0.00004 -0.00001 0.00003 2.05912 R6 2.74080 0.00005 -0.00005 -0.00017 -0.00022 2.74057 R7 2.64880 -0.00006 -0.00014 0.00053 0.00039 2.64919 R8 2.89040 0.00001 0.00001 -0.00003 -0.00002 2.89039 R9 2.07684 0.00001 -0.00002 0.00004 0.00002 2.07686 R10 2.67088 0.00011 0.00014 -0.00023 -0.00009 2.67079 R11 2.85226 0.00004 -0.00015 0.00040 0.00025 2.85252 R12 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R13 2.70284 -0.00001 0.00003 0.00003 0.00006 2.70290 R14 2.04775 -0.00003 -0.00007 0.00008 0.00001 2.04775 R15 2.72585 0.00003 -0.00019 0.00055 0.00036 2.72620 R16 1.83560 0.00012 0.00006 -0.00006 0.00000 1.83560 R17 1.83267 0.00000 0.00000 0.00002 0.00002 1.83269 R18 2.52319 -0.00001 0.00049 0.00004 0.00052 2.52372 R19 2.30734 0.00001 -0.00019 0.00008 -0.00011 2.30722 R20 2.72521 -0.00006 0.00015 -0.00024 -0.00009 2.72512 R21 2.06167 0.00006 -0.00008 -0.00010 -0.00018 2.06149 R22 2.06165 -0.00006 0.00002 0.00007 0.00009 2.06174 R23 2.06498 0.00004 -0.00005 0.00016 0.00011 2.06509 R24 2.95347 -0.00022 0.00045 -0.00080 -0.00036 2.95312 R25 2.06853 0.00003 -0.00009 0.00015 0.00005 2.06858 R26 2.68046 -0.00057 0.00013 -0.00052 -0.00040 2.68006 R27 2.90440 -0.00007 -0.00022 0.00050 0.00028 2.90468 R28 2.91176 0.00030 -0.00021 0.00083 0.00062 2.91238 R29 2.06187 0.00003 -0.00017 0.00010 -0.00007 2.06180 R30 2.70034 -0.00027 0.00000 0.00079 0.00079 2.70114 R31 2.65264 -0.00014 0.00026 -0.00072 -0.00046 2.65218 R32 2.91407 0.00045 0.00066 -0.00116 -0.00049 2.91358 R33 2.07494 0.00000 0.00005 -0.00009 -0.00004 2.07490 R34 2.67272 -0.00009 0.00046 -0.00078 -0.00032 2.67240 R35 2.89162 0.00022 0.00002 0.00018 0.00020 2.89182 R36 2.08053 0.00000 -0.00003 -0.00008 -0.00011 2.08042 R37 2.67719 0.00004 0.00013 -0.00025 -0.00012 2.67707 R38 2.06700 -0.00001 -0.00005 0.00003 -0.00002 2.06698 R39 5.39526 0.00003 0.00327 -0.00070 0.00256 5.39783 R40 2.71796 0.00041 -0.00029 0.00014 -0.00015 2.71781 R41 1.85249 0.00009 0.00004 -0.00005 -0.00002 1.85247 R42 1.83651 0.00000 0.00000 -0.00001 -0.00001 1.83650 R43 2.51602 0.00004 0.00016 -0.00051 -0.00035 2.51567 R44 2.30096 0.00020 -0.00002 0.00008 0.00006 2.30102 R45 2.73436 0.00006 -0.00022 0.00041 0.00020 2.73456 R46 2.91164 -0.00019 -0.00036 -0.00030 -0.00066 2.91098 R47 2.07328 0.00012 -0.00010 0.00028 0.00018 2.07346 R48 2.70140 0.00001 -0.00012 0.00034 0.00022 2.70162 R49 2.88212 -0.00026 0.00024 -0.00031 -0.00007 2.88205 R50 2.89150 0.00015 0.00024 -0.00025 -0.00001 2.89148 R51 2.07202 -0.00005 -0.00008 0.00027 0.00019 2.07221 R52 2.72212 0.00013 -0.00002 0.00006 0.00005 2.72216 R53 2.63973 -0.00010 0.00010 0.00007 0.00016 2.63989 R54 2.92873 0.00024 -0.00016 0.00024 0.00008 2.92880 R55 2.07910 0.00003 -0.00005 0.00014 0.00008 2.07918 R56 2.67956 -0.00004 0.00002 -0.00003 -0.00001 2.67955 R57 2.92513 -0.00028 -0.00014 -0.00009 -0.00023 2.92490 R58 2.07454 0.00005 -0.00001 0.00004 0.00003 2.07457 R59 2.69947 -0.00013 0.00018 -0.00058 -0.00040 2.69907 R60 2.05939 -0.00006 -0.00002 0.00011 0.00009 2.05948 R61 2.72171 0.00017 0.00013 0.00009 0.00022 2.72192 R62 1.83917 0.00000 -0.00001 0.00002 0.00001 1.83918 R63 1.83473 0.00003 0.00001 -0.00002 -0.00001 1.83472 R64 2.55302 0.00008 0.00020 -0.00030 -0.00010 2.55292 R65 2.27989 0.00001 -0.00005 0.00005 0.00000 2.27988 R66 2.73727 0.00003 0.00007 -0.00025 -0.00018 2.73709 R67 2.06145 -0.00001 -0.00001 0.00013 0.00012 2.06157 R68 2.06265 0.00008 0.00006 0.00001 0.00007 2.06273 R69 2.05970 -0.00001 0.00005 -0.00007 -0.00003 2.05967 R70 2.89099 0.00003 0.00009 -0.00054 -0.00045 2.89054 R71 2.08143 -0.00009 0.00003 -0.00007 -0.00004 2.08139 R72 2.68815 0.00003 -0.00001 0.00016 0.00015 2.68830 R73 2.89120 -0.00005 -0.00018 0.00015 -0.00003 2.89118 R74 2.91041 0.00004 -0.00001 -0.00009 -0.00010 2.91031 R75 2.06828 0.00001 0.00001 -0.00003 -0.00003 2.06825 R76 2.67549 -0.00011 0.00015 -0.00022 -0.00007 2.67542 R77 2.67262 0.00003 -0.00019 0.00027 0.00008 2.67270 R78 2.91219 -0.00006 0.00002 0.00000 0.00002 2.91221 R79 2.07006 0.00000 -0.00001 0.00001 0.00000 2.07006 R80 2.66357 -0.00004 0.00009 -0.00014 -0.00005 2.66352 R81 2.90933 -0.00003 0.00025 0.00008 0.00034 2.90967 R82 2.06950 -0.00003 0.00005 -0.00005 -0.00001 2.06950 R83 2.69357 -0.00020 0.00003 0.00017 0.00020 2.69377 R84 2.07107 -0.00003 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-1.22157 D128 2.95069 -0.00008 -0.00050 -0.00152 -0.00202 2.94867 D129 -1.32263 0.00002 0.00022 -0.00351 -0.00329 -1.32591 D130 2.90533 0.00010 0.00015 -0.00230 -0.00214 2.90318 D131 0.79225 0.00010 -0.00018 -0.00183 -0.00201 0.79024 D132 0.73823 0.00009 -0.00134 0.00190 0.00056 0.73879 D133 -1.33313 -0.00015 -0.00136 0.00216 0.00080 -1.33233 D134 2.91835 -0.00022 -0.00197 0.00246 0.00049 2.91884 D135 2.02648 -0.00028 -0.00524 0.00088 -0.00437 2.02212 D136 -1.14570 -0.00030 -0.00521 0.00093 -0.00428 -1.14998 D137 -2.19486 -0.00003 -0.00520 0.00168 -0.00353 -2.19839 D138 0.91614 -0.00005 -0.00517 0.00173 -0.00344 0.91270 D139 -0.11745 0.00003 -0.00470 0.00106 -0.00364 -0.12108 D140 2.99356 0.00001 -0.00467 0.00111 -0.00356 2.99000 D141 1.17403 -0.00001 0.00076 0.00013 0.00088 1.17491 D142 -0.91391 0.00006 0.00105 -0.00033 0.00073 -0.91318 D143 -3.02711 0.00005 0.00091 0.00035 0.00126 -3.02585 D144 -0.93312 0.00013 0.00020 0.00146 0.00166 -0.93146 D145 -3.02106 0.00020 0.00050 0.00101 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-0.00126 -0.00191 -0.00317 0.32741 D164 2.43577 0.00021 -0.00103 -0.00087 -0.00191 2.43387 D165 0.82792 0.00001 0.00124 -0.00153 -0.00029 0.82763 D166 2.96428 -0.00006 0.00119 -0.00114 0.00004 2.96433 D167 -1.23553 0.00003 0.00098 -0.00095 0.00002 -1.23551 D168 -1.42618 0.00023 0.00283 0.00122 0.00404 -1.42214 D169 0.59468 0.00005 0.00151 0.00187 0.00338 0.59806 D170 2.70732 0.00004 0.00157 0.00209 0.00366 2.71098 D171 2.82870 0.00014 0.00226 0.00104 0.00330 2.83200 D172 -1.43363 -0.00003 0.00094 0.00169 0.00264 -1.43099 D173 0.67901 -0.00005 0.00100 0.00191 0.00291 0.68193 D174 0.73857 0.00039 0.00226 0.00124 0.00350 0.74208 D175 2.75943 0.00022 0.00094 0.00190 0.00284 2.76227 D176 -1.41111 0.00020 0.00100 0.00212 0.00312 -1.40800 D177 -1.19408 -0.00011 -0.00101 0.00462 0.00361 -1.19047 D178 2.91521 -0.00008 -0.00052 0.00509 0.00457 2.91978 D179 0.86287 0.00015 -0.00057 0.00561 0.00504 0.86791 D180 2.53793 -0.00007 -0.00383 -0.00363 -0.00747 2.53047 D181 -1.64493 -0.00003 -0.00375 -0.00312 -0.00687 -1.65180 D182 0.47462 -0.00002 -0.00343 -0.00340 -0.00683 0.46779 D183 3.05428 0.00011 0.00094 0.00077 0.00171 3.05600 D184 -0.05566 0.00013 0.00090 0.00072 0.00162 -0.05404 D185 -0.86906 -0.00012 0.00244 -0.01593 -0.01349 -0.88255 D186 1.24150 -0.00014 0.00237 -0.01593 -0.01356 1.22794 D187 -2.95718 -0.00010 0.00246 -0.01552 -0.01306 -2.97024 D188 -3.05302 0.00019 0.00077 0.00144 0.00221 -3.05081 D189 1.12745 -0.00002 0.00043 0.00097 0.00140 1.12885 D190 -0.99065 0.00006 0.00086 0.00074 0.00159 -0.98906 D191 1.12697 0.00018 0.00081 0.00079 0.00161 1.12858 D192 -0.97574 -0.00003 0.00047 0.00033 0.00080 -0.97495 D193 -3.09385 0.00004 0.00090 0.00009 0.00099 -3.09286 D194 -1.01444 0.00005 0.00079 0.00096 0.00174 -1.01270 D195 -3.11716 -0.00016 0.00044 0.00050 0.00094 -3.11622 D196 1.04792 -0.00009 0.00087 0.00026 0.00113 1.04905 D197 1.03677 0.00005 0.00014 -0.00029 -0.00016 1.03661 D198 -1.04772 -0.00004 0.00000 -0.00045 -0.00045 -1.04817 D199 -3.09424 -0.00011 0.00051 -0.00078 -0.00028 -3.09451 D200 2.71040 -0.00036 -0.00062 -0.00900 -0.00961 2.70078 D201 -0.49600 0.00045 0.00777 0.00804 0.01581 -0.48019 D202 -1.52325 -0.00041 -0.00046 -0.00948 -0.00993 -1.53319 D203 1.55353 0.00039 0.00793 0.00756 0.01549 1.56903 D204 0.55392 -0.00035 -0.00097 -0.00866 -0.00962 0.54429 D205 -2.65248 0.00045 0.00742 0.00838 0.01580 -2.63667 D206 2.96522 -0.00002 -0.00032 -0.00015 -0.00047 2.96475 D207 0.90649 -0.00001 -0.00041 -0.00020 -0.00061 0.90589 D208 -1.12149 -0.00002 -0.00006 -0.00054 -0.00059 -1.12208 D209 0.93250 -0.00001 -0.00025 -0.00003 -0.00028 0.93222 D210 -1.12623 -0.00001 -0.00034 -0.00008 -0.00042 -1.12665 D211 3.12897 -0.00002 0.00001 -0.00042 -0.00041 3.12857 D212 -1.21705 0.00002 0.00002 -0.00040 -0.00038 -1.21743 D213 3.00741 0.00003 -0.00007 -0.00044 -0.00051 3.00689 D214 0.97942 0.00002 0.00028 -0.00078 -0.00050 0.97892 D215 -1.01885 -0.00002 -0.00007 0.00005 -0.00002 -1.01887 D216 -3.10924 -0.00002 -0.00005 0.00015 0.00010 -3.10914 D217 1.06444 0.00000 -0.00015 0.00011 -0.00005 1.06439 D218 -2.90211 0.00001 -0.00009 0.00030 0.00021 -2.90189 D219 -0.81137 0.00003 0.00013 0.00009 0.00022 -0.81115 D220 1.23184 -0.00002 0.00008 0.00017 0.00025 1.23209 D221 -0.88826 0.00004 0.00061 0.00013 0.00074 -0.88752 D222 1.18588 -0.00001 0.00092 -0.00017 0.00075 1.18663 D223 -3.05946 -0.00006 0.00054 -0.00020 0.00034 -3.05912 D224 1.16171 0.00006 0.00066 0.00022 0.00088 1.16259 D225 -3.04734 0.00000 0.00097 -0.00008 0.00089 -3.04646 D226 -1.00949 -0.00005 0.00059 -0.00011 0.00048 -1.00901 D227 -3.06136 0.00004 0.00041 0.00040 0.00081 -3.06056 D228 -0.98723 -0.00001 0.00071 0.00011 0.00082 -0.98641 D229 1.05062 -0.00006 0.00034 0.00007 0.00041 1.05103 D230 -0.83000 0.00001 -0.00150 0.00258 0.00108 -0.82892 D231 1.33595 0.00001 -0.00114 0.00229 0.00114 1.33710 D232 -2.86878 -0.00001 -0.00126 0.00234 0.00108 -2.86769 D233 -1.15509 -0.00002 -0.00092 -0.00040 -0.00131 -1.15641 D234 0.91667 -0.00001 -0.00089 -0.00006 -0.00095 0.91572 D235 3.02206 -0.00002 -0.00151 0.00025 -0.00126 3.02080 D236 3.04767 -0.00003 -0.00109 -0.00033 -0.00142 3.04625 D237 -1.16375 -0.00002 -0.00107 0.00001 -0.00106 -1.16481 D238 0.94164 -0.00003 -0.00168 0.00032 -0.00136 0.94028 D239 1.02766 -0.00002 -0.00083 -0.00042 -0.00126 1.02640 D240 3.09942 -0.00002 -0.00081 -0.00009 -0.00090 3.09853 D241 -1.07837 -0.00003 -0.00142 0.00022 -0.00120 -1.07957 D242 0.98672 -0.00003 -0.00217 0.00396 0.00179 0.98850 D243 -1.17715 -0.00009 -0.00247 0.00388 0.00141 -1.17574 D244 3.05792 -0.00005 -0.00244 0.00397 0.00153 3.05946 D245 3.09228 0.00037 0.00431 0.00915 0.01346 3.10574 D246 0.01718 -0.00043 -0.00429 -0.00834 -0.01263 0.00455 D247 1.06790 -0.00001 0.00017 -0.00094 -0.00076 1.06714 D248 -3.13079 0.00000 0.00015 -0.00091 -0.00076 -3.13155 D249 -1.04181 -0.00001 0.00011 -0.00090 -0.00079 -1.04260 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.065891 0.001800 NO RMS Displacement 0.012235 0.001200 NO Predicted change in Energy=-5.112080D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 16:38:40 2014, MaxMem= 1048576000 cpu: 5.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.329703 -0.602350 2.002901 2 6 0 -4.564935 -0.740217 -0.100150 3 6 0 -5.743085 -0.168924 0.700922 4 6 0 -5.788005 -0.773160 2.105320 5 6 0 -4.435923 -0.630556 2.761131 6 1 0 -6.663221 -0.449922 0.169647 7 1 0 -6.543626 -0.223989 2.681373 8 1 0 -4.366271 -0.497571 3.834306 9 1 0 -4.746719 -1.769910 -0.406752 10 8 0 -3.323546 -0.723928 0.649457 11 8 0 -4.364114 0.112722 -1.194436 12 8 0 -5.626952 1.231993 0.847295 13 1 0 -5.455279 1.576524 -0.044536 14 8 0 -6.165077 -2.141053 1.925083 15 1 0 -6.291949 -2.544152 2.797987 16 6 0 -1.948867 -0.266221 2.492656 17 8 0 -1.513312 -0.698908 3.678664 18 8 0 -1.218177 0.453239 1.829981 19 6 0 -2.068892 -1.821870 4.392712 20 1 0 -2.624172 -2.485645 3.728543 21 1 0 -1.215360 -2.345515 4.825853 22 1 0 -2.718039 -1.461232 5.194430 23 6 0 -2.878634 0.698645 -3.019371 24 6 0 -1.371334 -0.643833 -1.758873 25 6 0 -2.095206 -1.987477 -1.972925 26 6 0 -3.416011 -1.712174 -2.719134 27 6 0 -3.971611 -0.300316 -2.519792 28 1 0 -3.033321 0.867977 -4.089722 29 1 0 -2.312007 -2.401283 -0.979275 30 1 0 -3.146931 -1.750425 -3.785968 31 1 0 -4.860942 -0.194301 -3.147686 32 1 0 -1.804864 -0.174097 -0.874673 33 8 0 -1.555141 0.204546 -2.894475 34 8 0 -0.001560 -0.713276 -1.461150 35 8 0 -1.401931 -2.926343 -2.771540 36 1 0 -0.641148 -3.256604 -2.248954 37 8 0 -4.426630 -2.662777 -2.432972 38 1 0 -4.077009 -3.533277 -2.686857 39 6 0 -3.001425 2.057682 -2.311847 40 8 0 -4.126742 2.675891 -2.663512 41 8 0 -2.168845 2.521205 -1.553810 42 6 0 1.926231 0.105403 -2.629028 43 6 0 2.693210 -0.511806 -0.387736 44 6 0 2.961557 -1.854910 -1.069858 45 6 0 1.799101 -2.281050 -2.002142 46 6 0 0.950364 -1.076639 -2.476157 47 1 0 2.784499 -0.231345 -3.223915 48 1 0 3.075076 -2.598009 -0.266443 49 1 0 2.268275 -2.719801 -2.892407 50 1 0 0.447821 -1.296040 -3.417988 51 1 0 1.860095 -0.616785 0.317500 52 8 0 2.364783 0.523370 -1.334102 53 8 0 3.854626 -0.117613 0.281031 54 8 0 4.129165 -1.780501 -1.870954 55 1 0 4.819160 -1.359112 -1.329144 56 8 0 0.936055 -3.225883 -1.367755 57 1 0 1.427143 -4.055915 -1.255911 58 6 0 1.324014 1.275551 -3.399788 59 8 0 1.192363 2.402904 -2.667124 60 8 0 1.033313 1.180394 -4.566832 61 6 0 0.727001 3.558033 -3.406719 62 1 0 1.328834 3.693314 -4.306515 63 1 0 -0.321136 3.424331 -3.680596 64 1 0 0.846062 4.403415 -2.729148 65 6 0 4.885030 0.066640 2.436390 66 6 0 6.183312 1.959999 1.825994 67 6 0 5.065442 2.544535 0.942537 68 6 0 3.691778 2.040952 1.426645 69 6 0 3.704397 0.507938 1.569756 70 1 0 4.727868 0.464573 3.451319 71 1 0 5.226629 2.182712 -0.078771 72 1 0 3.478553 2.477280 2.408206 73 1 0 2.772042 0.160366 2.029340 74 1 0 7.163228 2.165178 1.383803 75 8 0 6.118329 0.548609 1.916363 76 8 0 6.048641 2.589247 3.085459 77 1 0 6.851762 2.421548 3.604374 78 8 0 5.152610 3.950348 0.890522 79 1 0 5.263280 4.253705 1.808407 80 8 0 2.631069 2.467640 0.575272 81 1 0 2.835458 2.154894 -0.327712 82 6 0 4.933211 -1.457600 2.559280 83 8 0 6.162156 -1.904665 2.813989 84 8 0 3.942061 -2.155870 2.474191 85 6 0 6.287983 -3.331391 2.990989 86 1 0 5.982297 -3.853662 2.081262 87 1 0 7.343555 -3.503101 3.197324 88 1 0 5.668432 -3.666343 3.826201 89 6 0 -4.367684 3.975957 -2.075486 90 1 0 -3.576099 4.671024 -2.363577 91 1 0 -5.327419 4.298712 -2.475872 92 1 0 -4.406568 3.896394 -0.986348 93 19 0 -0.000511 1.874081 -0.033041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762005 0.0356512 0.0326177 Leave Link 202 at Thu Oct 23 16:38:40 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9276.9668770285 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= 93 NActive= 93 NUniq= 93 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 Oct 23 16:38:40 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 805 811 813 818 819 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 16:38:46 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 16:38:46 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.001569 -0.001202 -0.000504 Rot= 1.000000 0.000034 0.000080 -0.000062 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87213156860 Leave Link 401 at Thu Oct 23 16:39:27 2014, MaxMem= 1048576000 cpu: 326.5 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10069388022 DIIS: error= 4.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10069388022 IErMin= 1 ErrMin= 4.84D-04 ErrMax= 4.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-04 BMatP= 5.05D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=5.12D-03 OVMax= 4.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.68D-05 CP: 1.00D+00 E= -3496.10164384906 Delta-E= -0.000949968837 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10164384906 IErMin= 2 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-06 BMatP= 5.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-01 0.106D+01 Coeff: -0.638D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=5.10D-04 DE=-9.50D-04 OVMax= 7.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.77D-06 CP: 1.00D+00 1.07D+00 E= -3496.10164872743 Delta-E= -0.000004878366 Rises=F Damp=F DIIS: error= 8.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10164872743 IErMin= 2 ErrMin= 5.50D-05 ErrMax= 8.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 9.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-01 0.600D+00 0.446D+00 Coeff: -0.461D-01 0.600D+00 0.446D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=4.57D-04 DE=-4.88D-06 OVMax= 5.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.08D+00 5.07D-01 E= -3496.10165670081 Delta-E= -0.000007973382 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10165670081 IErMin= 4 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 9.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.188D+00 0.259D+00 0.569D+00 Coeff: -0.160D-01 0.188D+00 0.259D+00 0.569D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.06D-04 DE=-7.97D-06 OVMax= 2.43D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.80D-07 CP: 1.00D+00 1.08D+00 5.43D-01 6.92D-01 E= -3496.10165742402 Delta-E= -0.000000723216 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10165742402 IErMin= 5 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.604D-01 0.122D+00 0.365D+00 0.458D+00 Coeff: -0.560D-02 0.604D-01 0.122D+00 0.365D+00 0.458D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=7.55D-05 DE=-7.23D-07 OVMax= 8.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.08D+00 5.61D-01 7.59D-01 6.20D-01 E= -3496.10165757324 Delta-E= -0.000000149215 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10165757324 IErMin= 6 ErrMin= 2.75D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-03-0.867D-03 0.224D-01 0.101D+00 0.231D+00 0.646D+00 Coeff: -0.253D-03-0.867D-03 0.224D-01 0.101D+00 0.231D+00 0.646D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.84D-05 DE=-1.49D-07 OVMax= 1.82D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.30D-08 CP: 1.00D+00 1.08D+00 5.66D-01 7.72D-01 6.56D-01 CP: 7.22D-01 E= -3496.10165758099 Delta-E= -0.000000007754 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10165758099 IErMin= 7 ErrMin= 6.88D-07 ErrMax= 6.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-03-0.662D-02 0.940D-03 0.222D-01 0.858D-01 0.359D+00 Coeff-Com: 0.538D+00 Coeff: 0.387D-03-0.662D-02 0.940D-03 0.222D-01 0.858D-01 0.359D+00 Coeff: 0.538D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=6.33D-06 DE=-7.75D-09 OVMax= 1.53D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 1.08D+00 5.66D-01 7.73D-01 6.68D-01 CP: 7.64D-01 6.12D-01 E= -3496.10165758264 Delta-E= -0.000000001646 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10165758264 IErMin= 8 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.412D-02-0.207D-02 0.197D-02 0.258D-01 0.145D+00 Coeff-Com: 0.334D+00 0.499D+00 Coeff: 0.274D-03-0.412D-02-0.207D-02 0.197D-02 0.258D-01 0.145D+00 Coeff: 0.334D+00 0.499D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=3.34D-06 DE=-1.65D-09 OVMax= 7.28D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.08D+00 5.66D-01 7.74D-01 6.69D-01 CP: 7.78D-01 6.95D-01 6.35D-01 E= -3496.10165758256 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.10165758264 IErMin= 9 ErrMin= 9.23D-08 ErrMax= 9.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-04-0.126D-02-0.127D-02-0.227D-02 0.123D-02 0.266D-01 Coeff-Com: 0.109D+00 0.295D+00 0.573D+00 Coeff: 0.919D-04-0.126D-02-0.127D-02-0.227D-02 0.123D-02 0.266D-01 Coeff: 0.109D+00 0.295D+00 0.573D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.45D-09 MaxDP=1.07D-06 DE= 7.64D-11 OVMax= 2.43D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.88D-09 CP: 1.00D+00 1.08D+00 5.66D-01 7.74D-01 6.70D-01 CP: 7.80D-01 7.01D-01 7.18D-01 6.85D-01 E= -3496.10165758261 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -3496.10165758264 IErMin=10 ErrMin= 2.84D-08 ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 3.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.104D-03-0.360D-03-0.131D-02-0.248D-02-0.433D-02 Coeff-Com: 0.144D-01 0.857D-01 0.298D+00 0.610D+00 Coeff: 0.120D-04-0.104D-03-0.360D-03-0.131D-02-0.248D-02-0.433D-02 Coeff: 0.144D-01 0.857D-01 0.298D+00 0.610D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.50D-09 MaxDP=1.91D-07 DE=-4.37D-11 OVMax= 3.51D-07 SCF Done: E(RB3LYP) = -3496.10165758 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0075 KE= 3.470066378085D+03 PE=-2.672635364235D+04 EE= 1.048321872965D+04 Leave Link 502 at Thu Oct 23 16:48:41 2014, MaxMem= 1048576000 cpu: 4413.4 (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 Oct 23 16:48:42 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 16:48:42 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 16:51:49 2014, MaxMem= 1048576000 cpu: 1491.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.76483157D-01-3.59094303D-01 1.74606527D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002397 -0.000261208 -0.000076744 2 6 0.000092276 -0.000458340 -0.000273804 3 6 0.000333189 0.000043344 0.000090347 4 6 -0.000030839 -0.000107353 0.000042889 5 6 -0.000001764 -0.000124997 0.000109881 6 1 -0.000015856 -0.000004700 0.000004923 7 1 -0.000015045 0.000024646 -0.000046340 8 1 0.000051021 0.000022784 -0.000010125 9 1 -0.000181169 0.000158773 -0.000015414 10 8 -0.000100099 -0.000123918 0.000297390 11 8 -0.000212406 0.000211886 0.000294813 12 8 -0.000105498 0.000037047 -0.000140020 13 1 0.000067450 0.000127014 -0.000081123 14 8 -0.000034789 0.000079076 0.000024309 15 1 0.000063946 -0.000016480 -0.000007580 16 6 -0.000015538 0.000386542 0.000254622 17 8 0.000125618 -0.000125403 -0.000150643 18 8 0.000218797 0.000030404 -0.000119500 19 6 -0.000213566 0.000142772 0.000094939 20 1 -0.000072563 -0.000042298 -0.000116698 21 1 -0.000005462 0.000091329 -0.000088654 22 1 -0.000020355 0.000003827 0.000003642 23 6 -0.000013405 0.000080681 -0.000332434 24 6 0.000175514 0.000471552 0.000206642 25 6 0.000515076 0.000223030 -0.000159360 26 6 -0.000131318 0.000116340 0.000348413 27 6 0.000149215 0.000209447 -0.000014985 28 1 -0.000086234 -0.000103460 -0.000055485 29 1 0.000094297 -0.000124646 -0.000088607 30 1 -0.000161246 -0.000175145 -0.000070713 31 1 0.000044022 0.000030924 -0.000038714 32 1 -0.000419949 -0.000350546 0.000153678 33 8 -0.000031108 0.000047964 0.000384742 34 8 -0.000283350 -0.000264426 -0.000055780 35 8 -0.000121011 -0.000084419 0.000119773 36 1 0.000031402 0.000021686 -0.000031502 37 8 -0.000089575 -0.000151394 -0.000281097 38 1 0.000002718 -0.000001309 -0.000021035 39 6 -0.000033624 -0.000498241 0.000422210 40 8 -0.000051419 0.000238677 -0.000150925 41 8 0.000276917 0.000048619 -0.000056953 42 6 0.000309369 -0.000077149 -0.000331282 43 6 0.000221644 0.000197595 0.000301535 44 6 0.000255563 -0.000133955 -0.000051468 45 6 -0.000222716 0.000103919 0.000169779 46 6 0.000030689 0.000044283 -0.000168407 47 1 0.000056136 0.000134290 -0.000078088 48 1 -0.000114432 0.000042249 0.000023034 49 1 -0.000016662 -0.000074939 -0.000016815 50 1 0.000027678 0.000037734 0.000058404 51 1 0.000206813 -0.000008603 0.000061858 52 8 -0.000198240 0.000238551 -0.000056421 53 8 -0.000136740 -0.000055681 -0.000058832 54 8 0.000016392 0.000101980 -0.000022566 55 1 -0.000034349 -0.000005858 0.000014973 56 8 0.000148412 0.000013590 -0.000104494 57 1 -0.000107678 -0.000095193 0.000032001 58 6 -0.000432835 -0.000235354 -0.000057246 59 8 0.000373296 -0.000013199 0.000187265 60 8 0.000195540 -0.000025971 -0.000061673 61 6 -0.000138037 -0.000014683 0.000054468 62 1 -0.000001371 0.000056093 0.000021853 63 1 0.000043248 -0.000019570 -0.000085384 64 1 -0.000015189 -0.000028140 0.000010820 65 6 0.000080967 0.000096493 0.000527532 66 6 -0.000120172 0.000010664 -0.000014414 67 6 -0.000051006 0.000090906 0.000011467 68 6 -0.000017008 -0.000161532 -0.000361127 69 6 -0.000238061 -0.000034308 -0.000126406 70 1 0.000044255 0.000112865 -0.000032182 71 1 -0.000023599 -0.000012205 -0.000021488 72 1 -0.000019260 -0.000039310 -0.000025100 73 1 0.000018963 0.000069335 -0.000052248 74 1 0.000030242 -0.000044688 -0.000000496 75 8 -0.000028024 0.000091377 0.000141288 76 8 0.000029354 -0.000108117 0.000016198 77 1 -0.000011410 0.000031133 0.000015306 78 8 -0.000015156 -0.000029818 -0.000012928 79 1 0.000001938 -0.000005908 -0.000010668 80 8 -0.000101296 -0.000079219 0.000075460 81 1 0.000187608 -0.000035219 0.000255014 82 6 0.000222631 -0.000327337 -0.001213869 83 8 0.000014048 -0.000119033 0.000378933 84 8 -0.000024306 0.000294428 0.000447016 85 6 -0.000053931 0.000104948 0.000013812 86 1 -0.000014988 -0.000023083 0.000005552 87 1 0.000003533 -0.000027751 0.000016528 88 1 0.000014959 -0.000030819 0.000000709 89 6 -0.000040123 0.000002356 -0.000006525 90 1 0.000025322 -0.000017919 0.000004336 91 1 0.000012903 -0.000006338 0.000003882 92 1 -0.000012142 0.000035444 -0.000013381 93 19 -0.000179443 0.000150577 -0.000234492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213869 RMS 0.000171525 Leave Link 716 at Thu Oct 23 16:51:49 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 0.000733228 RMS 0.000139822 Search for a local minimum. Step number 41 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13982D-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 38 39 40 41 DE= -3.34D-05 DEPred=-5.11D-05 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 6.0000D-01 2.1031D-01 Trust test= 6.54D-01 RLast= 7.01D-02 DXMaxT set to 3.57D-01 ITU= 1 0 1 0 1 0 0 0 0 -1 0 0 -1 1 1 1 0 -1 0 0 ITU= 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00156 0.00238 0.00302 0.00337 0.00368 Eigenvalues --- 0.00434 0.00454 0.00507 0.00548 0.00608 Eigenvalues --- 0.00764 0.00887 0.00990 0.01138 0.01166 Eigenvalues --- 0.01261 0.01294 0.01369 0.01485 0.01494 Eigenvalues --- 0.01506 0.01510 0.01513 0.01542 0.01557 Eigenvalues --- 0.01576 0.01609 0.01632 0.01701 0.01710 Eigenvalues --- 0.01757 0.01938 0.02021 0.02131 0.02181 Eigenvalues --- 0.02219 0.02244 0.02260 0.02676 0.02701 Eigenvalues --- 0.02952 0.03094 0.03246 0.03371 0.03499 Eigenvalues --- 0.03575 0.03729 0.03779 0.03946 0.04064 Eigenvalues --- 0.04304 0.04381 0.04436 0.04472 0.04578 Eigenvalues --- 0.04620 0.04678 0.04860 0.04902 0.04956 Eigenvalues --- 0.04991 0.05040 0.05113 0.05142 0.05249 Eigenvalues --- 0.05374 0.05435 0.05492 0.05624 0.05649 Eigenvalues --- 0.05765 0.05951 0.06059 0.06202 0.06284 Eigenvalues --- 0.06366 0.06540 0.06560 0.06728 0.06838 Eigenvalues --- 0.06949 0.07051 0.07103 0.07143 0.07196 Eigenvalues --- 0.07213 0.07258 0.07478 0.07661 0.07703 Eigenvalues --- 0.07866 0.08142 0.08322 0.08612 0.09184 Eigenvalues --- 0.09497 0.09709 0.09803 0.10076 0.10273 Eigenvalues --- 0.10334 0.10346 0.10400 0.10731 0.10773 Eigenvalues --- 0.10788 0.10793 0.10810 0.11137 0.11417 Eigenvalues --- 0.12110 0.12145 0.13136 0.13485 0.14521 Eigenvalues --- 0.15019 0.15145 0.15652 0.15704 0.15863 Eigenvalues --- 0.15896 0.15951 0.15986 0.15993 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16001 0.16009 Eigenvalues --- 0.16010 0.16012 0.16018 0.16023 0.16036 Eigenvalues --- 0.16088 0.16115 0.16266 0.16676 0.16736 Eigenvalues --- 0.17064 0.17118 0.17359 0.17776 0.18071 Eigenvalues --- 0.18600 0.18890 0.19352 0.19502 0.19678 Eigenvalues --- 0.19954 0.20132 0.20285 0.20526 0.20790 Eigenvalues --- 0.21474 0.23096 0.23242 0.23386 0.24145 Eigenvalues --- 0.24179 0.24516 0.24868 0.24921 0.24941 Eigenvalues --- 0.24995 0.25030 0.25053 0.25135 0.25253 Eigenvalues --- 0.25482 0.25650 0.25751 0.25971 0.26149 Eigenvalues --- 0.26159 0.26205 0.26584 0.26792 0.27159 Eigenvalues --- 0.27187 0.27424 0.27946 0.28922 0.29307 Eigenvalues --- 0.29590 0.30243 0.30701 0.30845 0.31140 Eigenvalues --- 0.31252 0.31462 0.31498 0.31562 0.31596 Eigenvalues --- 0.31616 0.31693 0.31732 0.31835 0.31883 Eigenvalues --- 0.31914 0.31944 0.31947 0.32095 0.32216 Eigenvalues --- 0.32457 0.33009 0.33397 0.33536 0.33811 Eigenvalues --- 0.33998 0.34222 0.34226 0.34238 0.34241 Eigenvalues --- 0.34244 0.34332 0.34395 0.34446 0.34453 Eigenvalues --- 0.34466 0.37623 0.38523 0.38948 0.39596 Eigenvalues --- 0.39787 0.40465 0.40785 0.41607 0.41733 Eigenvalues --- 0.42554 0.42662 0.43046 0.43111 0.43217 Eigenvalues --- 0.43291 0.43416 0.43716 0.44018 0.44157 Eigenvalues --- 0.44363 0.44402 0.45113 0.45584 0.45728 Eigenvalues --- 0.45954 0.46576 0.48876 0.50948 0.51222 Eigenvalues --- 0.52243 0.53095 0.54309 0.54961 0.55640 Eigenvalues --- 0.56505 0.57691 0.57919 0.58044 0.58068 Eigenvalues --- 0.58114 0.58176 0.58317 0.65037 0.70649 Eigenvalues --- 0.75526 0.80125 0.96095 0.97413 0.98781 Eigenvalues --- 0.99250 2.49068 5.02716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.79275522D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.54D-04 SmlDif= 1.00D-05 RMS Error= 0.3259852373D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.69012 0.22583 0.18099 -0.05150 -0.04544 Iteration 1 RMS(Cart)= 0.01234322 RMS(Int)= 0.00003810 Iteration 2 RMS(Cart)= 0.00006526 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 ITry= 1 IFail=0 DXMaxC= 7.43D-02 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 2.53493 -0.00002 0.00003 -0.00006 -0.00003 2.53491 R2 2.56796 -0.00013 -0.00005 0.00049 0.00044 2.56840 R3 2.84060 0.00009 -0.00003 0.00045 0.00042 2.84102 R4 2.90067 -0.00016 -0.00013 -0.00004 -0.00018 2.90049 R5 2.05912 -0.00012 0.00002 -0.00014 -0.00012 2.05900 R6 2.74057 0.00008 -0.00003 -0.00012 -0.00016 2.74042 R7 2.64919 -0.00008 -0.00010 0.00064 0.00054 2.64973 R8 2.89039 0.00007 0.00000 -0.00002 -0.00003 2.89036 R9 2.07686 0.00001 -0.00002 0.00006 0.00004 2.07690 R10 2.67079 0.00014 0.00003 -0.00004 0.00000 2.67079 R11 2.85252 0.00000 -0.00008 0.00015 0.00006 2.85258 R12 2.07387 0.00000 -0.00001 0.00002 0.00002 2.07389 R13 2.70290 -0.00007 0.00002 -0.00004 -0.00003 2.70288 R14 2.04775 0.00000 -0.00002 -0.00018 -0.00020 2.04755 R15 2.72620 0.00013 -0.00014 0.00041 0.00027 2.72647 R16 1.83560 0.00013 0.00002 0.00007 0.00009 1.83569 R17 1.83269 -0.00001 0.00001 0.00002 0.00003 1.83272 R18 2.52372 -0.00031 0.00003 0.00019 0.00022 2.52393 R19 2.30722 0.00021 -0.00004 0.00003 -0.00001 2.30721 R20 2.72512 -0.00008 0.00008 -0.00035 -0.00028 2.72485 R21 2.06149 0.00013 -0.00001 0.00003 0.00003 2.06152 R22 2.06174 -0.00008 0.00000 -0.00003 -0.00003 2.06171 R23 2.06509 0.00001 -0.00005 0.00014 0.00009 2.06518 R24 2.95312 -0.00018 0.00026 -0.00082 -0.00056 2.95256 R25 2.06858 0.00005 -0.00005 0.00019 0.00015 2.06873 R26 2.68006 -0.00034 0.00013 -0.00043 -0.00030 2.67976 R27 2.90468 -0.00008 -0.00015 0.00031 0.00016 2.90484 R28 2.91238 -0.00009 -0.00019 0.00058 0.00039 2.91277 R29 2.06180 0.00009 -0.00008 0.00010 0.00002 2.06183 R30 2.70114 -0.00031 -0.00015 0.00079 0.00064 2.70177 R31 2.65218 0.00008 0.00015 -0.00078 -0.00064 2.65154 R32 2.91358 0.00043 0.00017 -0.00006 0.00011 2.91369 R33 2.07490 -0.00005 0.00001 -0.00006 -0.00006 2.07484 R34 2.67240 -0.00005 0.00024 -0.00061 -0.00037 2.67203 R35 2.89182 0.00030 -0.00009 0.00062 0.00053 2.89235 R36 2.08042 0.00003 -0.00001 -0.00006 -0.00008 2.08034 R37 2.67707 0.00010 0.00005 -0.00003 0.00002 2.67709 R38 2.06698 -0.00001 -0.00002 0.00003 0.00001 2.06699 R39 5.39783 -0.00007 0.00029 -0.00195 -0.00166 5.39617 R40 2.71781 0.00037 -0.00011 0.00054 0.00043 2.71824 R41 1.85247 0.00000 0.00001 0.00002 0.00003 1.85250 R42 1.83650 0.00001 0.00001 -0.00003 -0.00002 1.83648 R43 2.51567 0.00022 0.00008 -0.00025 -0.00017 2.51551 R44 2.30102 0.00017 -0.00004 0.00011 0.00007 2.30109 R45 2.73456 0.00002 -0.00011 0.00035 0.00025 2.73480 R46 2.91098 0.00017 0.00003 -0.00012 -0.00010 2.91088 R47 2.07346 0.00004 -0.00009 0.00029 0.00020 2.07367 R48 2.70162 0.00018 -0.00012 0.00016 0.00004 2.70166 R49 2.88205 -0.00025 0.00015 -0.00045 -0.00030 2.88175 R50 2.89148 0.00007 0.00003 0.00023 0.00026 2.89175 R51 2.07221 -0.00012 -0.00005 -0.00006 -0.00011 2.07210 R52 2.72216 0.00027 -0.00008 0.00031 0.00023 2.72240 R53 2.63989 -0.00026 -0.00003 -0.00015 -0.00018 2.63971 R54 2.92880 0.00019 -0.00012 0.00071 0.00059 2.92939 R55 2.07918 -0.00003 -0.00004 0.00009 0.00005 2.07923 R56 2.67955 0.00000 0.00002 -0.00003 -0.00001 2.67954 R57 2.92490 0.00003 0.00000 -0.00048 -0.00048 2.92442 R58 2.07457 0.00004 -0.00003 0.00010 0.00007 2.07464 R59 2.69907 -0.00001 0.00014 -0.00048 -0.00033 2.69874 R60 2.05948 -0.00007 -0.00003 0.00000 -0.00003 2.05945 R61 2.72192 -0.00007 -0.00002 0.00016 0.00014 2.72206 R62 1.83918 -0.00002 0.00001 0.00000 0.00001 1.83918 R63 1.83472 0.00003 0.00001 -0.00001 0.00000 1.83472 R64 2.55292 0.00007 0.00005 -0.00017 -0.00012 2.55280 R65 2.27988 0.00001 -0.00002 0.00008 0.00006 2.27994 R66 2.73709 0.00003 0.00006 -0.00014 -0.00008 2.73702 R67 2.06157 -0.00001 -0.00002 0.00013 0.00011 2.06168 R68 2.06273 -0.00002 -0.00001 -0.00003 -0.00004 2.06268 R69 2.05967 -0.00001 0.00002 -0.00007 -0.00005 2.05962 R70 2.89054 0.00021 0.00004 -0.00027 -0.00023 2.89030 R71 2.08139 0.00000 0.00002 -0.00004 -0.00003 2.08136 R72 2.68830 -0.00011 0.00000 0.00014 0.00014 2.68843 R73 2.89118 0.00011 -0.00005 0.00027 0.00021 2.89139 R74 2.91031 0.00009 0.00000 0.00006 0.00006 2.91036 R75 2.06825 0.00002 -0.00001 0.00001 0.00000 2.06825 R76 2.67542 -0.00007 0.00008 -0.00019 -0.00011 2.67532 R77 2.67270 -0.00001 -0.00007 0.00020 0.00013 2.67284 R78 2.91221 -0.00008 0.00004 -0.00011 -0.00007 2.91213 R79 2.07006 0.00002 -0.00001 0.00002 0.00001 2.07007 R80 2.66352 -0.00004 0.00004 -0.00005 -0.00002 2.66350 R81 2.90967 -0.00032 0.00006 -0.00009 -0.00003 2.90964 R82 2.06950 -0.00003 0.00001 -0.00007 -0.00006 2.06944 R83 2.69377 -0.00030 0.00003 -0.00014 -0.00011 2.69367 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0.00143 0.00100 -0.93046 D145 -3.01956 0.00008 -0.00036 0.00147 0.00111 -3.01845 D146 1.15097 0.00005 -0.00047 0.00170 0.00123 1.15220 D147 -3.00122 -0.00012 0.00008 0.00014 0.00021 -3.00100 D148 1.19387 -0.00006 0.00014 0.00018 0.00032 1.19419 D149 -0.91879 -0.00008 0.00004 0.00041 0.00045 -0.91834 D150 0.33549 -0.00008 0.00034 0.00082 0.00116 0.33665 D151 -1.78174 -0.00003 0.00005 0.00167 0.00172 -1.78003 D152 2.41393 0.00007 0.00016 0.00204 0.00221 2.41613 D153 -2.45860 0.00006 -0.00021 -0.00051 -0.00072 -2.45933 D154 -0.36139 0.00000 0.00003 -0.00095 -0.00091 -0.36230 D155 1.70389 0.00006 0.00001 -0.00134 -0.00133 1.70256 D156 0.40393 0.00006 0.00070 -0.00415 -0.00346 0.40048 D157 2.44538 0.00005 0.00064 -0.00361 -0.00298 2.44240 D158 -1.73135 0.00003 0.00047 -0.00228 -0.00180 -1.73315 D159 2.46386 -0.00001 0.00070 -0.00444 -0.00373 2.46013 D160 -1.77788 -0.00002 0.00065 -0.00390 -0.00326 -1.78114 D161 0.32858 -0.00004 0.00048 -0.00257 -0.00208 0.32650 D162 -1.71404 0.00008 0.00071 -0.00432 -0.00360 -1.71764 D163 0.32741 0.00007 0.00066 -0.00378 -0.00312 0.32428 D164 2.43387 0.00005 0.00049 -0.00245 -0.00195 2.43192 D165 0.82763 -0.00002 0.00030 -0.00102 -0.00072 0.82691 D166 2.96433 0.00000 0.00021 -0.00072 -0.00052 2.96381 D167 -1.23551 0.00002 0.00016 -0.00056 -0.00040 -1.23591 D168 -1.42214 -0.00003 -0.00073 0.00406 0.00333 -1.41881 D169 0.59806 0.00002 -0.00086 0.00472 0.00386 0.60192 D170 2.71098 0.00000 -0.00086 0.00498 0.00411 2.71509 D171 2.83200 -0.00004 -0.00069 0.00337 0.00268 2.83468 D172 -1.43099 0.00001 -0.00081 0.00403 0.00322 -1.42778 D173 0.68193 -0.00001 -0.00082 0.00429 0.00347 0.68540 D174 0.74208 0.00003 -0.00081 0.00416 0.00335 0.74542 D175 2.76227 0.00008 -0.00094 0.00482 0.00388 2.76615 D176 -1.40800 0.00006 -0.00094 0.00508 0.00414 -1.40386 D177 -1.19047 0.00000 -0.00082 0.00364 0.00283 -1.18764 D178 2.91978 -0.00007 -0.00090 0.00457 0.00367 2.92345 D179 0.86791 0.00000 -0.00101 0.00535 0.00434 0.87224 D180 2.53047 0.00011 0.00097 -0.00163 -0.00066 2.52981 D181 -1.65180 0.00013 0.00082 -0.00130 -0.00048 -1.65228 D182 0.46779 -0.00001 0.00096 -0.00182 -0.00086 0.46693 D183 3.05600 0.00003 -0.00026 0.00184 0.00158 3.05757 D184 -0.05404 0.00011 -0.00044 0.00057 0.00013 -0.05391 D185 -0.88255 -0.00011 0.00352 -0.01920 -0.01568 -0.89823 D186 1.22794 -0.00011 0.00354 -0.01918 -0.01564 1.21230 D187 -2.97024 -0.00009 0.00346 -0.01853 -0.01506 -2.98530 D188 -3.05081 -0.00010 -0.00048 0.00020 -0.00028 -3.05110 D189 1.12885 -0.00005 -0.00035 -0.00044 -0.00079 1.12806 D190 -0.98906 0.00000 -0.00033 0.00001 -0.00032 -0.98938 D191 1.12858 -0.00004 -0.00034 0.00020 -0.00013 1.12844 D192 -0.97495 0.00001 -0.00021 -0.00043 -0.00064 -0.97559 D193 -3.09286 0.00006 -0.00018 0.00001 -0.00017 -3.09303 D194 -1.01270 -0.00010 -0.00026 0.00021 -0.00005 -1.01275 D195 -3.11622 -0.00005 -0.00013 -0.00043 -0.00055 -3.11678 D196 1.04905 0.00000 -0.00010 0.00002 -0.00008 1.04897 D197 1.03661 -0.00003 0.00021 0.00000 0.00021 1.03683 D198 -1.04817 -0.00001 0.00024 0.00016 0.00040 -1.04777 D199 -3.09451 -0.00018 0.00033 -0.00047 -0.00014 -3.09466 D200 2.70078 0.00023 0.00299 0.00577 0.00876 2.70954 D201 -0.48019 -0.00023 -0.00300 -0.00184 -0.00484 -0.48503 D202 -1.53319 0.00019 0.00320 0.00553 0.00874 -1.52445 D203 1.56903 -0.00026 -0.00278 -0.00208 -0.00486 1.56416 D204 0.54429 0.00026 0.00300 0.00604 0.00904 0.55333 D205 -2.63667 -0.00020 -0.00299 -0.00157 -0.00456 -2.64124 D206 2.96475 -0.00001 -0.00004 -0.00055 -0.00059 2.96416 D207 0.90589 0.00000 -0.00003 -0.00059 -0.00062 0.90527 D208 -1.12208 -0.00002 0.00007 -0.00089 -0.00082 -1.12290 D209 0.93222 0.00000 -0.00009 -0.00043 -0.00052 0.93169 D210 -1.12665 0.00002 -0.00008 -0.00047 -0.00055 -1.12719 D211 3.12857 0.00000 0.00002 -0.00077 -0.00075 3.12782 D212 -1.21743 0.00003 -0.00003 -0.00057 -0.00060 -1.21803 D213 3.00689 0.00004 -0.00002 -0.00060 -0.00062 3.00627 D214 0.97892 0.00003 0.00008 -0.00090 -0.00083 0.97809 D215 -1.01887 -0.00003 -0.00003 0.00039 0.00036 -1.01851 D216 -3.10914 -0.00002 -0.00005 0.00033 0.00029 -3.10885 D217 1.06439 0.00002 -0.00005 0.00051 0.00045 1.06484 D218 -2.90189 0.00001 -0.00015 0.00004 -0.00011 -2.90201 D219 -0.81115 0.00004 -0.00015 0.00009 -0.00006 -0.81121 D220 1.23209 -0.00003 -0.00012 -0.00022 -0.00034 1.23174 D221 -0.88752 -0.00002 0.00009 0.00006 0.00015 -0.88736 D222 1.18663 -0.00001 0.00017 -0.00050 -0.00034 1.18629 D223 -3.05912 0.00004 0.00018 -0.00068 -0.00050 -3.05962 D224 1.16259 -0.00002 0.00006 0.00020 0.00027 1.16286 D225 -3.04646 -0.00001 0.00014 -0.00036 -0.00022 -3.04668 D226 -1.00901 0.00004 0.00015 -0.00054 -0.00039 -1.00940 D227 -3.06056 -0.00003 0.00002 0.00031 0.00033 -3.06023 D228 -0.98641 -0.00002 0.00009 -0.00025 -0.00016 -0.98657 D229 1.05103 0.00003 0.00011 -0.00043 -0.00033 1.05070 D230 -0.82892 0.00003 -0.00050 0.00214 0.00165 -0.82727 D231 1.33710 -0.00002 -0.00038 0.00187 0.00149 1.33859 D232 -2.86769 -0.00001 -0.00041 0.00187 0.00146 -2.86623 D233 -1.15641 -0.00013 0.00019 -0.00008 0.00010 -1.15631 D234 0.91572 0.00000 0.00001 0.00049 0.00050 0.91622 D235 3.02080 0.00000 -0.00005 0.00042 0.00036 3.02117 D236 3.04625 -0.00012 0.00017 0.00022 0.00039 3.04664 D237 -1.16481 0.00001 -0.00001 0.00079 0.00078 -1.16402 D238 0.94028 0.00000 -0.00007 0.00072 0.00065 0.94092 D239 1.02640 -0.00006 0.00018 0.00034 0.00052 1.02692 D240 3.09853 0.00007 0.00000 0.00091 0.00092 3.09945 D241 -1.07957 0.00006 -0.00006 0.00084 0.00078 -1.07879 D242 0.98850 0.00001 -0.00079 0.00307 0.00228 0.99078 D243 -1.17574 -0.00006 -0.00075 0.00263 0.00189 -1.17385 D244 3.05946 0.00002 -0.00079 0.00296 0.00217 3.06163 D245 3.10574 -0.00027 -0.00305 -0.00394 -0.00698 3.09876 D246 0.00455 0.00021 0.00310 0.00388 0.00698 0.01152 D247 1.06714 -0.00001 0.00020 -0.00131 -0.00110 1.06604 D248 -3.13155 0.00000 0.00019 -0.00124 -0.00105 -3.13260 D249 -1.04260 -0.00001 0.00019 -0.00125 -0.00107 -1.04367 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.074301 0.001800 NO RMS Displacement 0.012353 0.001200 NO Predicted change in Energy=-2.688561D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 16:51:49 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.321417 -0.602059 2.008564 2 6 0 -4.555611 -0.745258 -0.095554 3 6 0 -5.735230 -0.175518 0.704283 4 6 0 -5.779266 -0.777569 2.109631 5 6 0 -4.428100 -0.629214 2.766132 6 1 0 -6.654511 -0.459707 0.173186 7 1 0 -6.537094 -0.229990 2.684315 8 1 0 -4.360005 -0.489960 3.838503 9 1 0 -4.737273 -1.773744 -0.406026 10 8 0 -3.315199 -0.730763 0.655545 11 8 0 -4.352807 0.111734 -1.186669 12 8 0 -5.622986 1.226007 0.847828 13 1 0 -5.445458 1.568860 -0.043554 14 8 0 -6.151785 -2.146929 1.931185 15 1 0 -6.271808 -2.550819 2.804708 16 6 0 -1.941126 -0.260138 2.496528 17 8 0 -1.505567 -0.680984 3.686917 18 8 0 -1.210422 0.453928 1.828066 19 6 0 -2.063284 -1.793540 4.415151 20 1 0 -2.615695 -2.467342 3.758709 21 1 0 -1.210921 -2.310332 4.858664 22 1 0 -2.715391 -1.421913 5.209480 23 6 0 -2.876519 0.697671 -3.017926 24 6 0 -1.367797 -0.648728 -1.760495 25 6 0 -2.092755 -1.991271 -1.979225 26 6 0 -3.416722 -1.712935 -2.718795 27 6 0 -3.968743 -0.299998 -2.515056 28 1 0 -3.032273 0.863848 -4.088695 29 1 0 -2.306298 -2.409463 -0.986740 30 1 0 -3.153606 -1.750935 -3.787083 31 1 0 -4.861131 -0.191244 -3.138135 32 1 0 -1.800068 -0.182695 -0.873707 33 8 0 -1.552539 0.205633 -2.891879 34 8 0 0.002445 -0.719634 -1.466896 35 8 0 -1.402577 -2.927358 -2.783420 36 1 0 -0.639768 -3.259777 -2.265146 37 8 0 -4.427598 -2.662031 -2.428517 38 1 0 -4.081908 -3.532719 -2.687053 39 6 0 -2.998517 2.058687 -2.313895 40 8 0 -4.123817 2.676207 -2.666490 41 8 0 -2.164259 2.524733 -1.559195 42 6 0 1.926328 0.109471 -2.636982 43 6 0 2.693610 -0.513869 -0.397341 44 6 0 2.964767 -1.854488 -1.083540 45 6 0 1.804346 -2.279021 -2.019603 46 6 0 0.952489 -1.074540 -2.486965 47 1 0 2.785271 -0.223464 -3.233238 48 1 0 3.077508 -2.599977 -0.282198 49 1 0 2.275259 -2.711525 -2.912048 50 1 0 0.448176 -1.291245 -3.428456 51 1 0 1.859645 -0.622610 0.306229 52 8 0 2.364403 0.523930 -1.340746 53 8 0 3.852908 -0.119686 0.274901 54 8 0 4.133922 -1.776145 -1.881993 55 1 0 4.822092 -1.355278 -1.337460 56 8 0 0.941762 -3.228724 -1.392294 57 1 0 1.434297 -4.057980 -1.281055 58 6 0 1.322355 1.281139 -3.403734 59 8 0 1.185064 2.404218 -2.665678 60 8 0 1.033822 1.190351 -4.571695 61 6 0 0.715923 3.560809 -3.400505 62 1 0 1.328596 3.712111 -4.290449 63 1 0 -0.326583 3.417725 -3.690563 64 1 0 0.815878 4.400826 -2.713283 65 6 0 4.876717 0.060292 2.433905 66 6 0 6.174686 1.956555 1.831956 67 6 0 5.058423 2.542494 0.947346 68 6 0 3.684134 2.035784 1.426263 69 6 0 3.698306 0.502387 1.564875 70 1 0 4.716125 0.455786 3.449235 71 1 0 5.222651 2.184105 -0.074691 72 1 0 3.467999 2.468558 2.408728 73 1 0 2.764852 0.152660 2.020621 74 1 0 7.155517 2.163716 1.392730 75 8 0 6.111004 0.544922 1.918515 76 8 0 6.036406 2.582390 3.092809 77 1 0 6.838377 2.413920 3.613263 78 8 0 5.143912 3.948573 0.900186 79 1 0 5.253209 4.248738 1.819287 80 8 0 2.625060 2.464317 0.573875 81 1 0 2.831361 2.152952 -0.329201 82 6 0 4.925852 -1.464336 2.552947 83 8 0 6.152454 -1.910247 2.820795 84 8 0 3.934683 -2.162528 2.467862 85 6 0 6.276673 -3.336444 3.003990 86 1 0 5.978508 -3.861846 2.093587 87 1 0 7.330460 -3.507428 3.219785 88 1 0 5.650117 -3.668313 3.835180 89 6 0 -4.363551 3.978808 -2.083279 90 1 0 -3.570390 4.671467 -2.372712 91 1 0 -5.322239 4.301681 -2.486030 92 1 0 -4.404146 3.903068 -0.993941 93 19 0 -0.001661 1.873324 -0.041494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760333 0.0357166 0.0326631 Leave Link 202 at Thu Oct 23 16:51:50 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9278.0774667236 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= 93 NActive= 93 NUniq= 93 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 Oct 23 16:51:50 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 809 813 818 819 819 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 16:51:56 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 16:51:57 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000756 -0.000909 -0.001739 Rot= 1.000000 -0.000155 -0.000052 -0.000022 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87221971934 Leave Link 401 at Thu Oct 23 16:52:38 2014, MaxMem= 1048576000 cpu: 326.0 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10107168321 DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10107168321 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 3.15D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=2.32D-03 OVMax= 3.62D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.38D-05 CP: 1.00D+00 E= -3496.10167230526 Delta-E= -0.000600622054 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10167230526 IErMin= 2 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 3.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-01 0.106D+01 Coeff: -0.650D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=4.30D-04 DE=-6.01D-04 OVMax= 8.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.89D-06 CP: 1.00D+00 1.08D+00 E= -3496.10167361843 Delta-E= -0.000001313168 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10167361843 IErMin= 2 ErrMin= 3.37D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-06 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.648D+00 0.402D+00 Coeff: -0.502D-01 0.648D+00 0.402D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=3.81D-04 DE=-1.31D-06 OVMax= 6.95D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.09D+00 4.78D-01 E= -3496.10168041844 Delta-E= -0.000006800014 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10168041844 IErMin= 4 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-07 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.200D+00 0.217D+00 0.600D+00 Coeff: -0.171D-01 0.200D+00 0.217D+00 0.600D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.10D-07 MaxDP=1.61D-04 DE=-6.80D-06 OVMax= 2.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.21D-07 CP: 1.00D+00 1.09D+00 5.23D-01 7.45D-01 E= -3496.10168075004 Delta-E= -0.000000331593 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10168075004 IErMin= 5 ErrMin= 7.94D-06 ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 5.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.631D-01 0.980D-01 0.385D+00 0.460D+00 Coeff: -0.587D-02 0.631D-01 0.980D-01 0.385D+00 0.460D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=6.06D-05 DE=-3.32D-07 OVMax= 7.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.09D+00 5.34D-01 8.07D-01 6.05D-01 E= -3496.10168083713 Delta-E= -0.000000087091 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10168083713 IErMin= 6 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-09 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03-0.100D-02 0.148D-01 0.981D-01 0.226D+00 0.662D+00 Coeff: -0.233D-03-0.100D-02 0.148D-01 0.981D-01 0.226D+00 0.662D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.38D-05 DE=-8.71D-08 OVMax= 1.68D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.07D-08 CP: 1.00D+00 1.09D+00 5.38D-01 8.23D-01 6.54D-01 CP: 7.15D-01 E= -3496.10168084191 Delta-E= -0.000000004778 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10168084191 IErMin= 7 ErrMin= 5.45D-07 ErrMax= 5.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 6.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.629D-02 0.183D-03 0.247D-01 0.932D-01 0.393D+00 Coeff-Com: 0.495D+00 Coeff: 0.372D-03-0.629D-02 0.183D-03 0.247D-01 0.932D-01 0.393D+00 Coeff: 0.495D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.26D-08 MaxDP=5.71D-06 DE=-4.78D-09 OVMax= 1.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.07D-08 CP: 1.00D+00 1.09D+00 5.38D-01 8.24D-01 6.66D-01 CP: 7.56D-01 6.27D-01 E= -3496.10168084249 Delta-E= -0.000000000588 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10168084249 IErMin= 8 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.391D-02-0.203D-02 0.176D-02 0.267D-01 0.156D+00 Coeff-Com: 0.307D+00 0.514D+00 Coeff: 0.267D-03-0.391D-02-0.203D-02 0.176D-02 0.267D-01 0.156D+00 Coeff: 0.307D+00 0.514D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=2.12D-06 DE=-5.88D-10 OVMax= 4.88D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.09D+00 5.38D-01 8.25D-01 6.68D-01 CP: 7.77D-01 7.01D-01 6.78D-01 E= -3496.10168084289 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 7.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10168084289 IErMin= 9 ErrMin= 7.64D-08 ErrMax= 7.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-04-0.107D-02-0.114D-02-0.312D-02-0.612D-03 0.227D-01 Coeff-Com: 0.899D-01 0.286D+00 0.608D+00 Coeff: 0.833D-04-0.107D-02-0.114D-02-0.312D-02-0.612D-03 0.227D-01 Coeff: 0.899D-01 0.286D+00 0.608D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=6.63D-07 DE=-3.97D-10 OVMax= 1.29D-06 SCF Done: E(RB3LYP) = -3496.10168084 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0075 KE= 3.470067145932D+03 PE=-2.672856930261D+04 EE= 1.048432300911D+04 Leave Link 502 at Thu Oct 23 16:57:41 2014, MaxMem= 1048576000 cpu: 2418.2 (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 Oct 23 16:57:42 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 16:57:42 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 17:00:02 2014, MaxMem= 1048576000 cpu: 1116.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.83945709D-01-3.63094966D-01 1.74230656D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032426 -0.000266947 -0.000228892 2 6 0.000028194 -0.000110499 -0.000059142 3 6 0.000200843 0.000050951 0.000172486 4 6 -0.000065335 -0.000062452 0.000064188 5 6 -0.000018007 -0.000065888 0.000110830 6 1 -0.000020724 -0.000017163 -0.000008609 7 1 -0.000010446 0.000017269 -0.000028099 8 1 0.000039286 0.000029666 0.000018763 9 1 -0.000089435 0.000189281 0.000051122 10 8 -0.000024410 -0.000284813 0.000376047 11 8 -0.000034786 0.000014923 -0.000114665 12 8 -0.000059998 0.000003932 0.000019248 13 1 0.000020289 0.000059718 -0.000072924 14 8 0.000004406 0.000088047 0.000009662 15 1 0.000045318 -0.000001079 -0.000015231 16 6 -0.000062898 0.000411601 0.000348833 17 8 0.000038155 -0.000130857 -0.000196044 18 8 0.000152167 0.000007353 -0.000195854 19 6 -0.000170817 0.000074460 0.000079497 20 1 -0.000082865 -0.000022861 -0.000131177 21 1 -0.000009420 0.000088473 -0.000082688 22 1 0.000003725 -0.000009237 -0.000000898 23 6 -0.000052180 0.000109341 -0.000205183 24 6 0.000076430 0.000640286 -0.000187938 25 6 0.000533093 0.000207238 0.000058987 26 6 -0.000038409 0.000219478 0.000276676 27 6 0.000201549 0.000184121 0.000044681 28 1 -0.000090457 -0.000056468 -0.000029293 29 1 0.000045655 -0.000073877 0.000022492 30 1 -0.000098295 -0.000122353 -0.000088225 31 1 0.000070321 0.000032995 -0.000093233 32 1 -0.000325987 -0.000395768 0.000242847 33 8 -0.000045384 -0.000263855 0.000262802 34 8 -0.000130302 -0.000101174 -0.000117236 35 8 -0.000098329 -0.000034302 -0.000027524 36 1 0.000049960 0.000144297 -0.000070128 37 8 -0.000148220 -0.000186473 -0.000335942 38 1 0.000008290 -0.000004369 -0.000012841 39 6 0.000030645 -0.000388669 0.000231162 40 8 -0.000174437 0.000251793 -0.000055559 41 8 0.000025102 -0.000020763 -0.000040308 42 6 0.000327068 0.000034485 -0.000185311 43 6 0.000023599 0.000148258 0.000358185 44 6 0.000250780 -0.000157579 -0.000036196 45 6 -0.000344872 0.000126001 0.000103882 46 6 0.000031326 -0.000231666 -0.000087367 47 1 -0.000040824 0.000040443 -0.000036543 48 1 -0.000110813 0.000029685 0.000019665 49 1 0.000024128 -0.000071367 0.000031146 50 1 -0.000021236 0.000042088 0.000058868 51 1 0.000180871 -0.000011054 0.000043173 52 8 -0.000076285 0.000286973 -0.000071304 53 8 -0.000066530 -0.000066822 -0.000125493 54 8 -0.000024863 0.000109734 -0.000039794 55 1 -0.000025319 -0.000016893 0.000001271 56 8 0.000332559 -0.000160563 0.000087421 57 1 -0.000069615 -0.000075383 -0.000004968 58 6 -0.000536533 -0.000331686 -0.000044276 59 8 0.000364511 0.000115393 0.000029411 60 8 0.000220863 0.000061480 0.000012239 61 6 -0.000141759 0.000005072 -0.000006257 62 1 0.000009105 0.000037428 0.000020896 63 1 0.000082332 -0.000009725 -0.000042241 64 1 -0.000015459 -0.000004300 -0.000007232 65 6 0.000141376 0.000002876 -0.000078631 66 6 -0.000055235 0.000012833 -0.000020601 67 6 -0.000063470 0.000089575 0.000006189 68 6 0.000016103 -0.000156782 -0.000287756 69 6 -0.000359860 0.000046495 -0.000133438 70 1 0.000080505 -0.000034837 -0.000001963 71 1 -0.000013326 -0.000006647 -0.000025450 72 1 -0.000011792 -0.000019619 -0.000008949 73 1 0.000046935 0.000056191 -0.000042163 74 1 0.000027205 -0.000014434 0.000001247 75 8 -0.000051244 0.000062628 0.000162846 76 8 0.000016769 -0.000124650 -0.000001978 77 1 -0.000015600 0.000029351 0.000007598 78 8 0.000015693 -0.000029412 -0.000010191 79 1 -0.000010032 0.000013943 -0.000010976 80 8 0.000003760 -0.000147946 -0.000006383 81 1 0.000164630 -0.000007129 0.000260255 82 6 -0.000036149 -0.000081323 0.000607708 83 8 0.000137862 -0.000152230 -0.000139754 84 8 0.000024040 0.000221761 -0.000248733 85 6 -0.000043311 0.000158196 -0.000032585 86 1 0.000002328 -0.000050452 0.000017114 87 1 0.000009737 -0.000031129 0.000004576 88 1 -0.000004950 -0.000012393 0.000007431 89 6 -0.000016830 -0.000032014 -0.000007421 90 1 0.000026183 -0.000006007 -0.000000336 91 1 0.000010027 -0.000015818 -0.000002662 92 1 -0.000008185 0.000025633 -0.000014814 93 19 -0.000160918 0.000097981 -0.000072046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640286 RMS 0.000144949 Leave Link 716 at Thu Oct 23 17:00:02 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000992919 RMS 0.000134664 Search for a local minimum. Step number 42 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13466D-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 38 39 40 41 42 DE= -2.33D-05 DEPred=-2.69D-05 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 6.0000D-01 2.0223D-01 Trust test= 8.65D-01 RLast= 6.74D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 1 0 1 0 0 0 0 -1 0 0 -1 1 1 1 0 -1 0 ITU= 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00139 0.00254 0.00285 0.00338 0.00370 Eigenvalues --- 0.00454 0.00466 0.00504 0.00548 0.00620 Eigenvalues --- 0.00715 0.00896 0.01006 0.01157 0.01205 Eigenvalues --- 0.01259 0.01308 0.01376 0.01493 0.01494 Eigenvalues --- 0.01510 0.01512 0.01522 0.01545 0.01557 Eigenvalues --- 0.01577 0.01609 0.01639 0.01701 0.01710 Eigenvalues --- 0.01758 0.01948 0.02045 0.02138 0.02195 Eigenvalues --- 0.02219 0.02234 0.02253 0.02695 0.02699 Eigenvalues --- 0.03034 0.03181 0.03307 0.03438 0.03533 Eigenvalues --- 0.03620 0.03759 0.03838 0.03982 0.04271 Eigenvalues --- 0.04311 0.04405 0.04465 0.04507 0.04618 Eigenvalues --- 0.04677 0.04700 0.04885 0.04917 0.04972 Eigenvalues --- 0.04989 0.05037 0.05143 0.05156 0.05286 Eigenvalues --- 0.05401 0.05442 0.05484 0.05623 0.05672 Eigenvalues --- 0.05772 0.05950 0.06067 0.06202 0.06304 Eigenvalues --- 0.06367 0.06543 0.06564 0.06734 0.06888 Eigenvalues --- 0.06919 0.07056 0.07099 0.07155 0.07195 Eigenvalues --- 0.07238 0.07333 0.07460 0.07601 0.07702 Eigenvalues --- 0.07879 0.08147 0.08360 0.08616 0.09175 Eigenvalues --- 0.09484 0.09748 0.09867 0.10204 0.10273 Eigenvalues --- 0.10335 0.10346 0.10406 0.10686 0.10782 Eigenvalues --- 0.10789 0.10800 0.10812 0.11148 0.11387 Eigenvalues --- 0.12117 0.12181 0.13290 0.13490 0.14494 Eigenvalues --- 0.14931 0.15127 0.15693 0.15726 0.15868 Eigenvalues --- 0.15895 0.15973 0.15986 0.15994 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16013 0.16015 0.16016 0.16033 0.16042 Eigenvalues --- 0.16100 0.16113 0.16252 0.16698 0.16828 Eigenvalues --- 0.17070 0.17257 0.17348 0.17761 0.18461 Eigenvalues --- 0.18594 0.18898 0.19381 0.19510 0.19679 Eigenvalues --- 0.19922 0.20236 0.20304 0.20537 0.20812 Eigenvalues --- 0.21642 0.23137 0.23297 0.23545 0.24137 Eigenvalues --- 0.24205 0.24454 0.24866 0.24932 0.24937 Eigenvalues --- 0.24995 0.25030 0.25060 0.25139 0.25277 Eigenvalues --- 0.25502 0.25687 0.25823 0.25946 0.26142 Eigenvalues --- 0.26158 0.26196 0.26586 0.26814 0.27013 Eigenvalues --- 0.27184 0.27441 0.27898 0.28992 0.29387 Eigenvalues --- 0.29558 0.30228 0.30671 0.30874 0.31140 Eigenvalues --- 0.31258 0.31464 0.31507 0.31582 0.31601 Eigenvalues --- 0.31642 0.31695 0.31733 0.31836 0.31905 Eigenvalues --- 0.31915 0.31940 0.31945 0.32096 0.32222 Eigenvalues --- 0.32406 0.33254 0.33518 0.33676 0.33972 Eigenvalues --- 0.34056 0.34222 0.34227 0.34239 0.34241 Eigenvalues --- 0.34244 0.34341 0.34418 0.34452 0.34463 Eigenvalues --- 0.34563 0.38134 0.38658 0.38945 0.39643 Eigenvalues --- 0.40050 0.40472 0.40751 0.41594 0.41914 Eigenvalues --- 0.42526 0.42849 0.43039 0.43144 0.43269 Eigenvalues --- 0.43353 0.43527 0.43778 0.44065 0.44175 Eigenvalues --- 0.44367 0.44480 0.45135 0.45589 0.45760 Eigenvalues --- 0.46078 0.46716 0.48898 0.50810 0.51057 Eigenvalues --- 0.52298 0.53133 0.54278 0.55324 0.56484 Eigenvalues --- 0.57058 0.57725 0.57963 0.58040 0.58069 Eigenvalues --- 0.58120 0.58176 0.59997 0.65117 0.70022 Eigenvalues --- 0.77026 0.81877 0.96216 0.97351 0.98792 Eigenvalues --- 0.99265 2.49905 5.05507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.37844173D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.04D-04 SmlDif= 1.00D-05 RMS Error= 0.2782991641D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.01510 0.12699 -0.06690 -0.08966 0.01447 Iteration 1 RMS(Cart)= 0.01019060 RMS(Int)= 0.00003994 Iteration 2 RMS(Cart)= 0.00016976 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000478 ITry= 1 IFail=0 DXMaxC= 5.45D-02 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 2.53491 0.00001 -0.00005 -0.00020 -0.00024 2.53466 R2 2.56840 -0.00027 0.00005 0.00005 0.00009 2.56849 R3 2.84102 -0.00008 -0.00003 0.00008 0.00005 2.84107 R4 2.90049 0.00007 0.00009 0.00037 0.00046 2.90095 R5 2.05900 -0.00018 0.00000 -0.00039 -0.00039 2.05861 R6 2.74042 0.00001 -0.00005 -0.00020 -0.00025 2.74017 R7 2.64973 0.00019 0.00011 0.00053 0.00063 2.65036 R8 2.89036 0.00004 -0.00001 0.00004 0.00004 2.89040 R9 2.07690 0.00003 0.00000 0.00000 0.00000 2.07690 R10 2.67079 0.00005 -0.00004 -0.00002 -0.00006 2.67073 R11 2.85258 -0.00004 0.00007 0.00004 0.00012 2.85270 R12 2.07389 0.00000 -0.00001 -0.00004 -0.00005 2.07384 R13 2.70288 -0.00009 0.00002 -0.00012 -0.00010 2.70277 R14 2.04755 0.00003 0.00002 -0.00003 -0.00001 2.04754 R15 2.72647 0.00015 0.00009 0.00050 0.00059 2.72707 R16 1.83569 0.00009 0.00000 0.00017 0.00016 1.83585 R17 1.83272 -0.00002 0.00001 0.00006 0.00007 1.83279 R18 2.52393 -0.00036 0.00004 0.00004 0.00009 2.52402 R19 2.30721 0.00020 -0.00001 -0.00001 -0.00001 2.30720 R20 2.72485 -0.00006 -0.00002 -0.00007 -0.00009 2.72476 R21 2.06152 0.00014 -0.00004 0.00002 -0.00001 2.06151 R22 2.06171 -0.00008 0.00002 -0.00007 -0.00005 2.06166 R23 2.06518 -0.00001 0.00003 0.00007 0.00010 2.06528 R24 2.95256 -0.00029 -0.00010 -0.00095 -0.00105 2.95151 R25 2.06873 0.00003 0.00001 0.00007 0.00009 2.06881 R26 2.67976 -0.00002 -0.00010 -0.00024 -0.00034 2.67942 R27 2.90484 -0.00009 0.00007 -0.00005 0.00002 2.90486 R28 2.91277 -0.00029 0.00014 0.00013 0.00027 2.91304 R29 2.06183 0.00021 0.00000 -0.00007 -0.00007 2.06176 R30 2.70177 -0.00029 0.00016 0.00068 0.00084 2.70262 R31 2.65154 0.00027 -0.00012 -0.00080 -0.00092 2.65062 R32 2.91369 0.00037 -0.00022 0.00016 -0.00006 2.91363 R33 2.07484 0.00004 -0.00002 0.00001 -0.00001 2.07483 R34 2.67203 -0.00004 -0.00010 -0.00042 -0.00052 2.67151 R35 2.89235 0.00014 0.00002 0.00028 0.00030 2.89265 R36 2.08034 0.00007 -0.00003 -0.00001 -0.00004 2.08030 R37 2.67709 0.00016 -0.00004 0.00016 0.00012 2.67721 R38 2.06699 0.00000 -0.00001 -0.00010 -0.00011 2.06689 R39 5.39617 -0.00005 -0.00002 -0.00022 -0.00023 5.39594 R40 2.71824 0.00029 -0.00001 0.00024 0.00022 2.71846 R41 1.85250 -0.00005 -0.00001 0.00002 0.00002 1.85252 R42 1.83648 0.00001 0.00001 0.00005 0.00005 1.83653 R43 2.51551 0.00026 -0.00010 -0.00017 -0.00027 2.51523 R44 2.30109 -0.00001 0.00001 0.00005 0.00007 2.30116 R45 2.73480 -0.00003 0.00007 0.00024 0.00031 2.73511 R46 2.91088 0.00029 -0.00008 0.00019 0.00012 2.91100 R47 2.07367 -0.00003 0.00003 -0.00002 0.00002 2.07368 R48 2.70166 0.00026 0.00006 0.00042 0.00048 2.70214 R49 2.88175 -0.00006 -0.00003 -0.00015 -0.00017 2.88158 R50 2.89175 0.00000 -0.00006 0.00009 0.00002 2.89177 R51 2.07210 -0.00011 0.00005 -0.00027 -0.00022 2.07188 R52 2.72240 0.00033 -0.00001 0.00036 0.00035 2.72275 R53 2.63971 -0.00016 0.00001 -0.00041 -0.00039 2.63932 R54 2.92939 0.00004 0.00001 0.00036 0.00036 2.92975 R55 2.07923 -0.00002 0.00001 -0.00004 -0.00002 2.07920 R56 2.67954 -0.00001 0.00000 0.00004 0.00004 2.67958 R57 2.92442 0.00022 -0.00002 -0.00016 -0.00018 2.92424 R58 2.07464 0.00001 -0.00001 0.00001 0.00000 2.07464 R59 2.69874 0.00003 -0.00009 -0.00040 -0.00049 2.69825 R60 2.05945 -0.00005 0.00002 -0.00013 -0.00011 2.05934 R61 2.72206 -0.00009 0.00001 0.00003 0.00005 2.72211 R62 1.83918 -0.00003 0.00001 0.00005 0.00006 1.83924 R63 1.83472 0.00003 0.00000 0.00004 0.00004 1.83476 R64 2.55280 0.00010 -0.00006 -0.00015 -0.00020 2.55259 R65 2.27994 -0.00007 0.00000 -0.00003 -0.00003 2.27991 R66 2.73702 0.00007 -0.00004 -0.00015 -0.00019 2.73683 R67 2.06168 -0.00001 0.00003 0.00015 0.00018 2.06185 R68 2.06268 -0.00007 0.00000 -0.00011 -0.00011 2.06258 R69 2.05962 -0.00001 -0.00001 -0.00006 -0.00007 2.05955 R70 2.89030 0.00027 -0.00013 0.00006 -0.00007 2.89023 R71 2.08136 -0.00003 -0.00001 -0.00012 -0.00013 2.08123 R72 2.68843 -0.00011 0.00004 -0.00005 -0.00001 2.68842 R73 2.89139 -0.00002 0.00002 0.00009 0.00011 2.89150 R74 2.91036 0.00008 -0.00002 0.00010 0.00008 2.91044 R75 2.06825 0.00002 -0.00001 -0.00004 -0.00005 2.06820 R76 2.67532 -0.00005 -0.00001 -0.00006 -0.00007 2.67525 R77 2.67284 -0.00004 0.00004 0.00010 0.00013 2.67297 R78 2.91213 -0.00005 0.00001 -0.00011 -0.00010 2.91203 R79 2.07007 0.00002 -0.00001 -0.00002 -0.00003 2.07004 R80 2.66350 -0.00002 -0.00002 -0.00005 -0.00007 2.66343 R81 2.90964 -0.00031 0.00004 -0.00052 -0.00049 2.90915 R82 2.06944 -0.00001 -0.00001 -0.00009 -0.00010 2.06934 R83 2.69367 -0.00032 0.00006 0.00008 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-0.00021 0.00089 0.00068 -1.71695 D163 0.32428 0.00006 -0.00020 0.00048 0.00028 0.32456 D164 2.43192 -0.00012 0.00002 0.00074 0.00076 2.43268 D165 0.82691 -0.00005 -0.00021 -0.00027 -0.00048 0.82643 D166 2.96381 0.00007 -0.00013 0.00015 0.00002 2.96383 D167 -1.23591 -0.00001 -0.00010 0.00019 0.00009 -1.23582 D168 -1.41881 -0.00027 -0.00002 -0.00285 -0.00287 -1.42168 D169 0.60192 0.00004 0.00008 -0.00180 -0.00172 0.60019 D170 2.71509 -0.00006 0.00013 -0.00150 -0.00137 2.71372 D171 2.83468 -0.00020 -0.00007 -0.00261 -0.00267 2.83201 D172 -1.42778 0.00010 0.00003 -0.00156 -0.00153 -1.42931 D173 0.68540 0.00000 0.00008 -0.00126 -0.00118 0.68422 D174 0.74542 -0.00025 -0.00006 -0.00199 -0.00205 0.74338 D175 2.76615 0.00005 0.00004 -0.00094 -0.00090 2.76525 D176 -1.40386 -0.00005 0.00010 -0.00064 -0.00055 -1.40441 D177 -1.18764 0.00008 0.00096 0.00227 0.00323 -1.18441 D178 2.92345 -0.00005 0.00105 0.00180 0.00285 2.92630 D179 0.87224 -0.00012 0.00116 0.00260 0.00376 0.87600 D180 2.52981 -0.00001 -0.00077 0.00159 0.00082 2.53063 D181 -1.65228 -0.00004 -0.00070 0.00185 0.00115 -1.65113 D182 0.46693 -0.00010 -0.00074 0.00105 0.00031 0.46724 D183 3.05757 -0.00010 0.00011 0.00006 0.00017 3.05775 D184 -0.05391 0.00013 0.00023 0.00411 0.00433 -0.04958 D185 -0.89823 -0.00008 -0.00307 -0.01909 -0.02216 -0.92040 D186 1.21230 -0.00009 -0.00308 -0.01926 -0.02234 1.18996 D187 -2.98530 -0.00006 -0.00298 -0.01846 -0.02145 -3.00675 D188 -3.05110 -0.00007 0.00014 0.00002 0.00016 -3.05094 D189 1.12806 0.00003 0.00010 0.00016 0.00025 1.12832 D190 -0.98938 0.00001 0.00005 0.00037 0.00042 -0.98896 D191 1.12844 -0.00005 0.00004 0.00012 0.00015 1.12860 D192 -0.97559 0.00005 0.00000 0.00025 0.00025 -0.97533 D193 -3.09303 0.00003 -0.00005 0.00047 0.00042 -3.09261 D194 -1.01275 -0.00011 0.00013 -0.00004 0.00009 -1.01266 D195 -3.11678 -0.00002 0.00009 0.00010 0.00019 -3.11659 D196 1.04897 -0.00003 0.00004 0.00032 0.00036 1.04932 D197 1.03683 -0.00003 0.00001 -0.00065 -0.00065 1.03618 D198 -1.04777 -0.00008 -0.00001 -0.00068 -0.00069 -1.04846 D199 -3.09466 -0.00009 -0.00007 -0.00101 -0.00108 -3.09574 D200 2.70954 -0.00010 -0.00069 -0.00215 -0.00284 2.70670 D201 -0.48503 0.00011 0.00082 0.00064 0.00145 -0.48357 D202 -1.52445 -0.00010 -0.00072 -0.00223 -0.00295 -1.52741 D203 1.56416 0.00011 0.00079 0.00055 0.00134 1.56551 D204 0.55333 -0.00011 -0.00060 -0.00208 -0.00268 0.55065 D205 -2.64124 0.00010 0.00092 0.00070 0.00162 -2.63962 D206 2.96416 -0.00001 -0.00007 0.00022 0.00015 2.96431 D207 0.90527 0.00000 -0.00008 0.00037 0.00029 0.90557 D208 -1.12290 0.00000 -0.00013 0.00014 0.00001 -1.12289 D209 0.93169 -0.00001 -0.00006 0.00006 0.00000 0.93169 D210 -1.12719 0.00000 -0.00006 0.00021 0.00015 -1.12705 D211 3.12782 0.00000 -0.00011 -0.00002 -0.00014 3.12768 D212 -1.21803 0.00003 -0.00013 0.00025 0.00012 -1.21791 D213 3.00627 0.00004 -0.00013 0.00040 0.00027 3.00654 D214 0.97809 0.00004 -0.00018 0.00017 -0.00001 0.97808 D215 -1.01851 -0.00003 0.00001 0.00026 0.00027 -1.01824 D216 -3.10885 -0.00003 0.00003 0.00001 0.00005 -3.10880 D217 1.06484 0.00000 0.00001 0.00011 0.00012 1.06497 D218 -2.90201 0.00000 0.00004 0.00064 0.00068 -2.90133 D219 -0.81121 0.00003 -0.00001 0.00071 0.00070 -0.81051 D220 1.23174 -0.00001 0.00003 0.00053 0.00056 1.23230 D221 -0.88736 -0.00003 0.00007 -0.00014 -0.00006 -0.88743 D222 1.18629 0.00000 0.00004 -0.00043 -0.00038 1.18591 D223 -3.05962 0.00006 0.00004 -0.00011 -0.00006 -3.05968 D224 1.16286 -0.00004 0.00008 -0.00020 -0.00012 1.16273 D225 -3.04668 -0.00001 0.00005 -0.00049 -0.00044 -3.04712 D226 -1.00940 0.00005 0.00005 -0.00017 -0.00012 -1.00952 D227 -3.06023 -0.00004 0.00011 -0.00004 0.00007 -3.06016 D228 -0.98657 -0.00002 0.00008 -0.00033 -0.00025 -0.98683 D229 1.05070 0.00004 0.00008 -0.00001 0.00007 1.05077 D230 -0.82727 0.00002 0.00044 0.00130 0.00174 -0.82553 D231 1.33859 -0.00002 0.00041 0.00106 0.00147 1.34006 D232 -2.86623 -0.00001 0.00042 0.00111 0.00152 -2.86471 D233 -1.15631 -0.00010 -0.00004 -0.00007 -0.00011 -1.15642 D234 0.91622 -0.00001 0.00000 0.00017 0.00017 0.91639 D235 3.02117 -0.00002 0.00005 0.00043 0.00048 3.02165 D236 3.04664 -0.00010 -0.00003 0.00010 0.00007 3.04670 D237 -1.16402 -0.00001 0.00000 0.00034 0.00034 -1.16368 D238 0.94092 -0.00001 0.00006 0.00060 0.00066 0.94158 D239 1.02692 -0.00008 -0.00006 0.00034 0.00029 1.02720 D240 3.09945 0.00001 -0.00002 0.00059 0.00056 3.10001 D241 -1.07879 0.00001 0.00003 0.00085 0.00088 -1.07792 D242 0.99078 0.00001 0.00071 0.00271 0.00341 0.99419 D243 -1.17385 -0.00005 0.00071 0.00256 0.00328 -1.17058 D244 3.06163 0.00000 0.00071 0.00296 0.00367 3.06530 D245 3.09876 0.00008 0.00091 0.00121 0.00212 3.10087 D246 0.01152 -0.00012 -0.00065 -0.00162 -0.00227 0.00926 D247 1.06604 -0.00001 -0.00017 -0.00120 -0.00137 1.06467 D248 -3.13260 0.00000 -0.00017 -0.00109 -0.00127 -3.13387 D249 -1.04367 -0.00001 -0.00017 -0.00115 -0.00132 -1.04498 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.054489 0.001800 NO RMS Displacement 0.010150 0.001200 NO Predicted change in Energy=-1.988708D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 17:00:03 2014, MaxMem= 1048576000 cpu: 7.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332262 -0.616113 2.004520 2 6 0 -4.568591 -0.752930 -0.099672 3 6 0 -5.742408 -0.170931 0.700338 4 6 0 -5.790617 -0.768293 2.107570 5 6 0 -4.438327 -0.625735 2.763188 6 1 0 -6.664576 -0.448810 0.170908 7 1 0 -6.544982 -0.214297 2.680612 8 1 0 -4.368487 -0.474174 3.833773 9 1 0 -4.762991 -1.776864 -0.416675 10 8 0 -3.329179 -0.759598 0.652931 11 8 0 -4.352759 0.108211 -1.185438 12 8 0 -5.618804 1.230081 0.839158 13 1 0 -5.431844 1.567782 -0.052355 14 8 0 -6.171743 -2.135700 1.932805 15 1 0 -6.287107 -2.538486 2.807508 16 6 0 -1.948988 -0.278531 2.487114 17 8 0 -1.513584 -0.694236 3.679417 18 8 0 -1.215776 0.427359 1.812755 19 6 0 -2.077705 -1.797832 4.416211 20 1 0 -2.637237 -2.471530 3.765731 21 1 0 -1.227978 -2.318254 4.860477 22 1 0 -2.724630 -1.416177 5.210096 23 6 0 -2.874679 0.698519 -3.012262 24 6 0 -1.368159 -0.650627 -1.753276 25 6 0 -2.092882 -1.992523 -1.977699 26 6 0 -3.414382 -1.712650 -2.721025 27 6 0 -3.967508 -0.300333 -2.514806 28 1 0 -3.027567 0.866274 -4.083245 29 1 0 -2.310221 -2.412397 -0.986757 30 1 0 -3.148065 -1.747314 -3.788611 31 1 0 -4.858789 -0.189483 -3.138999 32 1 0 -1.802256 -0.187359 -0.865977 33 8 0 -1.550776 0.207750 -2.882526 34 8 0 0.001414 -0.723164 -1.459278 35 8 0 -1.400851 -2.927740 -2.780824 36 1 0 -0.636889 -3.258455 -2.263140 37 8 0 -4.425567 -2.663636 -2.437795 38 1 0 -4.078834 -3.532976 -2.699557 39 6 0 -2.999720 2.058049 -2.305878 40 8 0 -4.122162 2.677497 -2.663621 41 8 0 -2.167847 2.522550 -1.547545 42 6 0 1.924879 0.108864 -2.630631 43 6 0 2.696525 -0.514754 -0.392355 44 6 0 2.966372 -1.855159 -1.079515 45 6 0 1.803936 -2.279934 -2.013283 46 6 0 0.951661 -1.075680 -2.480153 47 1 0 2.783890 -0.223605 -3.227066 48 1 0 3.080400 -2.600377 -0.278119 49 1 0 2.273103 -2.712933 -2.906408 50 1 0 0.446932 -1.292982 -3.421216 51 1 0 1.865000 -0.624603 0.313744 52 8 0 2.363525 0.523390 -1.334330 53 8 0 3.857260 -0.119576 0.276383 54 8 0 4.134076 -1.776995 -1.880142 55 1 0 4.823260 -1.356017 -1.336920 56 8 0 0.941397 -3.228562 -1.384882 57 1 0 1.433393 -4.057775 -1.270768 58 6 0 1.321137 1.280310 -3.397723 59 8 0 1.188007 2.404885 -2.661383 60 8 0 1.033085 1.189239 -4.565766 61 6 0 0.718880 3.560300 -3.397870 62 1 0 1.343548 3.721464 -4.277803 63 1 0 -0.317615 3.409253 -3.704734 64 1 0 0.801088 4.398134 -2.705710 65 6 0 4.886691 0.063119 2.432704 66 6 0 6.179353 1.961443 1.825812 67 6 0 5.059675 2.544685 0.943667 68 6 0 3.687771 2.035743 1.426863 69 6 0 3.705270 0.502739 1.566577 70 1 0 4.728079 0.458655 3.448252 71 1 0 5.221675 2.185694 -0.078496 72 1 0 3.473780 2.468590 2.409708 73 1 0 2.773447 0.152036 2.024809 74 1 0 7.158676 2.170077 1.383994 75 8 0 6.118723 0.549809 1.913891 76 8 0 6.042979 2.588091 3.086549 77 1 0 6.846819 2.422127 3.604981 78 8 0 5.142384 3.950852 0.895272 79 1 0 5.255120 4.251717 1.813772 80 8 0 2.624987 2.461314 0.577492 81 1 0 2.827348 2.147001 -0.325520 82 6 0 4.938200 -1.461482 2.551826 83 8 0 6.166501 -1.906553 2.813131 84 8 0 3.947583 -2.160544 2.467828 85 6 0 6.292764 -3.333139 2.993119 86 1 0 5.989481 -3.857121 2.083610 87 1 0 7.347910 -3.503764 3.202393 88 1 0 5.671343 -3.666719 3.827449 89 6 0 -4.362838 3.980534 -2.081371 90 1 0 -3.565113 4.670816 -2.363725 91 1 0 -5.317219 4.306499 -2.491715 92 1 0 -4.412808 3.904115 -0.992477 93 19 0 -0.004073 1.869973 -0.036959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761472 0.0356567 0.0326259 Leave Link 202 at Thu Oct 23 17:00:03 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.6337514955 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= 93 NActive= 93 NUniq= 93 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 Oct 23 17:00:03 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 809 813 818 819 819 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 17:00:09 2014, MaxMem= 1048576000 cpu: 49.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 17:00:10 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.000272 -0.002303 0.000659 Rot= 1.000000 -0.000137 -0.000007 -0.000127 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87219172498 Leave Link 401 at Thu Oct 23 17:00:50 2014, MaxMem= 1048576000 cpu: 326.0 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10094334973 DIIS: error= 4.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10094334973 IErMin= 1 ErrMin= 4.13D-04 ErrMax= 4.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-04 BMatP= 3.85D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=2.98D-03 OVMax= 4.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.97D-05 CP: 1.00D+00 E= -3496.10168996465 Delta-E= -0.000746614920 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10168996465 IErMin= 2 ErrMin= 5.58D-05 ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-06 BMatP= 3.85D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.106D+01 Coeff: -0.553D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=6.82D-04 DE=-7.47D-04 OVMax= 1.69D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.43D-06 CP: 1.00D+00 1.06D+00 E= -3496.10168774548 Delta-E= 0.000002219165 Rises=F Damp=F DIIS: error= 9.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10168996465 IErMin= 2 ErrMin= 5.58D-05 ErrMax= 9.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 9.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.658D+00 0.393D+00 Coeff: -0.507D-01 0.658D+00 0.393D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=6.20D-04 DE= 2.22D-06 OVMax= 1.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 1.08D+00 4.98D-01 E= -3496.10170200999 Delta-E= -0.000014264508 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10170200999 IErMin= 4 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-07 BMatP= 9.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.220D+00 0.199D+00 0.600D+00 Coeff: -0.189D-01 0.220D+00 0.199D+00 0.600D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.98D-04 DE=-1.43D-05 OVMax= 4.39D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.65D-07 CP: 1.00D+00 1.08D+00 5.01D-01 6.66D-01 E= -3496.10170250205 Delta-E= -0.000000492057 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10170250205 IErMin= 5 ErrMin= 7.09D-06 ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 7.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-02 0.649D-01 0.795D-01 0.372D+00 0.490D+00 Coeff: -0.605D-02 0.649D-01 0.795D-01 0.372D+00 0.490D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=7.20D-05 DE=-4.92D-07 OVMax= 1.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 1.08D+00 5.07D-01 7.56D-01 6.49D-01 E= -3496.10170263633 Delta-E= -0.000000134280 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10170263633 IErMin= 6 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-03 0.455D-02 0.159D-01 0.116D+00 0.252D+00 0.612D+00 Coeff: -0.688D-03 0.455D-02 0.159D-01 0.116D+00 0.252D+00 0.612D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=1.14D-05 DE=-1.34D-07 OVMax= 2.95D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.51D-08 CP: 1.00D+00 1.08D+00 5.13D-01 7.68D-01 6.90D-01 CP: 6.67D-01 E= -3496.10170264442 Delta-E= -0.000000008098 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10170264442 IErMin= 7 ErrMin= 9.17D-07 ErrMax= 9.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.425D-02 0.133D-02 0.318D-01 0.995D-01 0.360D+00 Coeff-Com: 0.512D+00 Coeff: 0.191D-03-0.425D-02 0.133D-02 0.318D-01 0.995D-01 0.360D+00 Coeff: 0.512D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=6.18D-06 DE=-8.10D-09 OVMax= 9.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 1.00D+00 1.08D+00 5.13D-01 7.69D-01 6.97D-01 CP: 7.19D-01 6.13D-01 E= -3496.10170264476 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10170264476 IErMin= 8 ErrMin= 4.01D-07 ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.394D-02-0.205D-02 0.141D-02 0.238D-01 0.143D+00 Coeff-Com: 0.349D+00 0.488D+00 Coeff: 0.257D-03-0.394D-02-0.205D-02 0.141D-02 0.238D-01 0.143D+00 Coeff: 0.349D+00 0.488D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=2.38D-06 DE=-3.35D-10 OVMax= 3.73D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.08D+00 5.13D-01 7.70D-01 6.99D-01 CP: 7.32D-01 7.04D-01 6.39D-01 E= -3496.10170264591 Delta-E= -0.000000001153 Rises=F Damp=F DIIS: error= 8.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10170264591 IErMin= 9 ErrMin= 8.22D-08 ErrMax= 8.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 4.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.153D-02-0.114D-02-0.219D-02 0.229D-02 0.372D-01 Coeff-Com: 0.126D+00 0.248D+00 0.591D+00 Coeff: 0.108D-03-0.153D-02-0.114D-02-0.219D-02 0.229D-02 0.372D-01 Coeff: 0.126D+00 0.248D+00 0.591D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=6.53D-07 DE=-1.15D-09 OVMax= 6.65D-07 SCF Done: E(RB3LYP) = -3496.10170265 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0075 KE= 3.470068753565D+03 PE=-2.672769421046D+04 EE= 1.048389000276D+04 Leave Link 502 at Thu Oct 23 17:08:57 2014, MaxMem= 1048576000 cpu: 3883.4 (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 Oct 23 17:08:58 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 17:08:58 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 17:12:09 2014, MaxMem= 1048576000 cpu: 1518.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.79294400D-01-3.47168633D-01 1.74927971D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079924 -0.000134568 -0.000479547 2 6 0.000148503 0.000258597 -0.000030007 3 6 0.000032836 0.000078184 0.000118381 4 6 -0.000054394 -0.000061547 0.000056951 5 6 -0.000029873 -0.000066874 0.000182602 6 1 -0.000045524 -0.000027610 -0.000025702 7 1 -0.000023496 0.000019874 -0.000024979 8 1 0.000033158 -0.000008589 0.000048015 9 1 0.000020921 0.000091165 0.000041158 10 8 -0.000003889 -0.000478734 0.000497363 11 8 0.000040058 -0.000062735 -0.000408427 12 8 -0.000008354 0.000021630 0.000132455 13 1 -0.000040223 -0.000024049 -0.000020058 14 8 0.000037967 0.000085021 0.000041773 15 1 0.000037154 0.000025139 -0.000046501 16 6 -0.000077097 0.000301201 0.000535563 17 8 0.000028630 -0.000050668 -0.000288312 18 8 0.000101193 0.000067096 -0.000148141 19 6 -0.000190574 0.000052051 0.000124467 20 1 -0.000069857 -0.000019318 -0.000139064 21 1 -0.000010425 0.000061493 -0.000065322 22 1 0.000015069 -0.000007527 -0.000036229 23 6 -0.000088136 0.000154278 -0.000104727 24 6 -0.000178972 0.000551809 -0.000518519 25 6 0.000359155 0.000177033 0.000301548 26 6 -0.000102072 0.000213815 0.000181793 27 6 0.000108562 -0.000021306 0.000253784 28 1 -0.000035914 -0.000008988 0.000000028 29 1 0.000049578 -0.000047772 -0.000007382 30 1 -0.000029726 -0.000081677 -0.000097442 31 1 0.000029331 -0.000038274 -0.000146913 32 1 -0.000239404 -0.000399623 0.000335680 33 8 0.000004951 -0.000334213 0.000238251 34 8 0.000185020 0.000139559 -0.000046164 35 8 0.000069995 -0.000051392 -0.000348669 36 1 -0.000092158 0.000088286 0.000096785 37 8 -0.000172541 -0.000119319 -0.000257957 38 1 0.000028510 0.000039485 0.000033133 39 6 0.000398924 -0.000240771 -0.000071879 40 8 -0.000377763 0.000295425 0.000057529 41 8 -0.000121447 -0.000002417 -0.000001297 42 6 0.000242531 -0.000021400 -0.000044959 43 6 -0.000017317 0.000142680 0.000280311 44 6 0.000172413 -0.000173649 -0.000025487 45 6 -0.000146863 0.000139490 -0.000020306 46 6 -0.000047660 -0.000265998 -0.000000162 47 1 -0.000064889 -0.000007620 -0.000025336 48 1 -0.000068943 -0.000015109 0.000007221 49 1 0.000086861 -0.000092423 0.000049309 50 1 -0.000003984 0.000095002 0.000002365 51 1 0.000071367 0.000029354 0.000041680 52 8 -0.000227463 0.000132354 -0.000266780 53 8 0.000022048 -0.000139176 -0.000054103 54 8 -0.000066396 0.000110756 -0.000015014 55 1 -0.000049365 -0.000025193 -0.000007589 56 8 0.000288845 -0.000216003 0.000192743 57 1 -0.000014833 -0.000025678 -0.000073161 58 6 -0.000039165 -0.000249491 -0.000169618 59 8 0.000062939 0.000073295 0.000138575 60 8 0.000025571 0.000017648 0.000027640 61 6 -0.000094307 0.000084995 -0.000022833 62 1 -0.000006384 0.000009455 0.000016818 63 1 0.000047953 -0.000016052 -0.000019760 64 1 0.000006259 -0.000005580 0.000005375 65 6 0.000145532 -0.000024371 0.000026003 66 6 -0.000076263 0.000036032 0.000022793 67 6 -0.000087252 0.000041732 -0.000021226 68 6 -0.000056913 -0.000095437 -0.000290404 69 6 -0.000399756 0.000051611 -0.000151939 70 1 0.000063062 0.000008991 0.000028235 71 1 -0.000006578 0.000001998 -0.000032673 72 1 -0.000019524 0.000029832 0.000010235 73 1 0.000061154 0.000007612 -0.000017027 74 1 0.000040797 -0.000001760 -0.000006529 75 8 -0.000046596 0.000018516 0.000146782 76 8 0.000070693 -0.000112203 0.000005628 77 1 -0.000043659 0.000026118 -0.000010832 78 8 0.000056625 0.000003618 0.000027599 79 1 -0.000034611 0.000006525 -0.000041822 80 8 0.000014582 -0.000112422 0.000075114 81 1 0.000235092 0.000062788 0.000265628 82 6 0.000056263 -0.000035705 0.000051592 83 8 0.000070139 -0.000200682 0.000017108 84 8 0.000009742 0.000140247 -0.000011826 85 6 -0.000043613 0.000232469 -0.000034902 86 1 0.000001702 -0.000048438 0.000011981 87 1 0.000014393 -0.000029599 0.000009254 88 1 -0.000004496 -0.000026265 0.000013378 89 6 0.000010351 -0.000091492 -0.000008697 90 1 0.000024919 0.000008398 0.000000492 91 1 0.000001489 -0.000016827 -0.000010122 92 1 -0.000001005 0.000027482 -0.000008208 93 19 -0.000053083 0.000076408 -0.000046563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551809 RMS 0.000142795 Leave Link 716 at Thu Oct 23 17:12:09 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 0.000876827 RMS 0.000119391 Search for a local minimum. Step number 43 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11939D-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 39 40 41 42 43 DE= -2.18D-05 DEPred=-1.99D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 6.0000D-01 2.3961D-01 Trust test= 1.10D+00 RLast= 7.99D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 1 0 1 0 0 0 0 -1 0 0 -1 1 1 1 0 -1 ITU= 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00121 0.00257 0.00268 0.00345 0.00369 Eigenvalues --- 0.00453 0.00464 0.00506 0.00553 0.00623 Eigenvalues --- 0.00690 0.00956 0.01008 0.01158 0.01208 Eigenvalues --- 0.01253 0.01310 0.01380 0.01477 0.01494 Eigenvalues --- 0.01510 0.01513 0.01522 0.01552 0.01562 Eigenvalues --- 0.01592 0.01609 0.01663 0.01703 0.01709 Eigenvalues --- 0.01795 0.01977 0.02043 0.02144 0.02196 Eigenvalues --- 0.02214 0.02222 0.02251 0.02696 0.02737 Eigenvalues --- 0.03099 0.03155 0.03317 0.03446 0.03524 Eigenvalues --- 0.03626 0.03764 0.03852 0.04053 0.04311 Eigenvalues --- 0.04389 0.04455 0.04510 0.04597 0.04618 Eigenvalues --- 0.04707 0.04772 0.04896 0.04916 0.04973 Eigenvalues --- 0.04993 0.05089 0.05130 0.05159 0.05282 Eigenvalues --- 0.05383 0.05438 0.05497 0.05624 0.05675 Eigenvalues --- 0.05768 0.05957 0.06058 0.06204 0.06327 Eigenvalues --- 0.06378 0.06549 0.06628 0.06731 0.06853 Eigenvalues --- 0.07028 0.07062 0.07098 0.07163 0.07197 Eigenvalues --- 0.07265 0.07396 0.07484 0.07535 0.07704 Eigenvalues --- 0.07875 0.08153 0.08390 0.08641 0.09173 Eigenvalues --- 0.09580 0.09756 0.09893 0.10142 0.10272 Eigenvalues --- 0.10336 0.10349 0.10395 0.10670 0.10765 Eigenvalues --- 0.10789 0.10794 0.10813 0.11212 0.11482 Eigenvalues --- 0.12114 0.12177 0.13177 0.13509 0.14482 Eigenvalues --- 0.14869 0.15200 0.15710 0.15736 0.15859 Eigenvalues --- 0.15897 0.15977 0.15986 0.15995 0.15996 Eigenvalues --- 0.15998 0.15999 0.16001 0.16001 0.16009 Eigenvalues --- 0.16012 0.16014 0.16027 0.16031 0.16040 Eigenvalues --- 0.16106 0.16126 0.16280 0.16781 0.16884 Eigenvalues --- 0.17237 0.17259 0.17527 0.17834 0.18424 Eigenvalues --- 0.18655 0.18925 0.19409 0.19503 0.19680 Eigenvalues --- 0.19886 0.20213 0.20310 0.20550 0.20945 Eigenvalues --- 0.21446 0.23129 0.23325 0.23639 0.24078 Eigenvalues --- 0.24290 0.24395 0.24867 0.24929 0.24938 Eigenvalues --- 0.24997 0.25030 0.25042 0.25143 0.25206 Eigenvalues --- 0.25483 0.25761 0.25879 0.26129 0.26146 Eigenvalues --- 0.26180 0.26230 0.26585 0.26929 0.27146 Eigenvalues --- 0.27235 0.27506 0.27711 0.28987 0.29456 Eigenvalues --- 0.29508 0.30360 0.30676 0.30902 0.31148 Eigenvalues --- 0.31256 0.31463 0.31505 0.31593 0.31604 Eigenvalues --- 0.31653 0.31700 0.31738 0.31839 0.31909 Eigenvalues --- 0.31916 0.31945 0.31952 0.32096 0.32223 Eigenvalues --- 0.32460 0.33232 0.33518 0.33710 0.33954 Eigenvalues --- 0.34110 0.34221 0.34228 0.34239 0.34241 Eigenvalues --- 0.34245 0.34343 0.34422 0.34452 0.34463 Eigenvalues --- 0.34650 0.38245 0.38583 0.38965 0.39650 Eigenvalues --- 0.40114 0.40472 0.40796 0.41666 0.41963 Eigenvalues --- 0.42487 0.42763 0.43044 0.43171 0.43255 Eigenvalues --- 0.43355 0.43630 0.43899 0.44115 0.44240 Eigenvalues --- 0.44359 0.44641 0.45260 0.45528 0.45782 Eigenvalues --- 0.46090 0.46695 0.48822 0.50473 0.51044 Eigenvalues --- 0.52260 0.53097 0.54275 0.55349 0.56481 Eigenvalues --- 0.57327 0.57748 0.57979 0.58036 0.58071 Eigenvalues --- 0.58122 0.58175 0.60290 0.64226 0.70814 Eigenvalues --- 0.75676 0.82335 0.96442 0.97326 0.98773 Eigenvalues --- 0.99309 2.49053 5.05845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.11537872D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.40D-05 SmlDif= 1.00D-05 RMS Error= 0.2414704948D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.18892 -0.00332 -0.17843 -0.03922 0.03205 Iteration 1 RMS(Cart)= 0.00733492 RMS(Int)= 0.00003633 Iteration 2 RMS(Cart)= 0.00009668 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000513 ITry= 1 IFail=0 DXMaxC= 4.76D-02 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 2.53466 0.00004 -0.00004 -0.00002 -0.00006 2.53460 R2 2.56849 -0.00021 0.00009 -0.00007 0.00002 2.56851 R3 2.84107 -0.00010 0.00009 0.00018 0.00027 2.84135 R4 2.90095 0.00027 0.00004 0.00096 0.00100 2.90195 R5 2.05861 -0.00010 -0.00010 -0.00017 -0.00027 2.05834 R6 2.74017 0.00015 -0.00006 0.00015 0.00008 2.74024 R7 2.65036 0.00029 0.00021 0.00063 0.00084 2.65120 R8 2.89040 0.00001 0.00000 0.00001 0.00001 2.89041 R9 2.07690 0.00006 0.00001 0.00016 0.00016 2.07706 R10 2.67073 0.00000 0.00000 -0.00009 -0.00008 2.67064 R11 2.85270 -0.00013 0.00002 -0.00013 -0.00010 2.85260 R12 2.07384 0.00001 0.00000 0.00005 0.00005 2.07389 R13 2.70277 -0.00012 -0.00003 -0.00030 -0.00032 2.70245 R14 2.04754 0.00005 -0.00004 0.00011 0.00006 2.04760 R15 2.72707 0.00009 0.00015 0.00019 0.00034 2.72741 R16 1.83585 0.00000 0.00005 -0.00002 0.00003 1.83588 R17 1.83279 -0.00006 0.00002 -0.00007 -0.00006 1.83273 R18 2.52402 -0.00044 0.00007 -0.00036 -0.00028 2.52374 R19 2.30720 0.00018 -0.00001 0.00013 0.00012 2.30733 R20 2.72476 -0.00002 -0.00007 0.00006 -0.00001 2.72475 R21 2.06151 0.00013 0.00001 0.00009 0.00010 2.06161 R22 2.06166 -0.00006 -0.00002 -0.00009 -0.00011 2.06155 R23 2.06528 -0.00004 0.00003 -0.00004 0.00000 2.06527 R24 2.95151 -0.00012 -0.00029 -0.00069 -0.00097 2.95054 R25 2.06881 0.00000 0.00004 0.00012 0.00016 2.06897 R26 2.67942 0.00010 -0.00011 -0.00005 -0.00015 2.67926 R27 2.90486 -0.00002 0.00002 -0.00007 -0.00005 2.90481 R28 2.91304 -0.00025 0.00010 -0.00012 -0.00002 2.91303 R29 2.06176 0.00022 0.00000 0.00029 0.00029 2.06205 R30 2.70262 -0.00024 0.00026 0.00009 0.00035 2.70297 R31 2.65062 0.00040 -0.00027 -0.00029 -0.00055 2.65007 R32 2.91363 0.00025 0.00008 0.00023 0.00031 2.91394 R33 2.07483 0.00000 -0.00001 0.00004 0.00004 2.07486 R34 2.67151 0.00011 -0.00015 -0.00013 -0.00028 2.67123 R35 2.89265 0.00000 0.00016 0.00001 0.00017 2.89282 R36 2.08030 0.00009 -0.00001 0.00020 0.00019 2.08049 R37 2.67721 0.00011 0.00004 0.00014 0.00018 2.67739 R38 2.06689 0.00006 -0.00002 0.00014 0.00012 2.06700 R39 5.39594 0.00001 -0.00020 -0.00194 -0.00214 5.39380 R40 2.71846 0.00019 0.00012 0.00045 0.00057 2.71903 R41 1.85252 -0.00005 0.00001 -0.00007 -0.00006 1.85246 R42 1.83653 -0.00004 0.00000 -0.00008 -0.00007 1.83646 R43 2.51523 0.00038 -0.00006 0.00029 0.00023 2.51546 R44 2.30116 -0.00008 0.00003 -0.00004 -0.00001 2.30115 R45 2.73511 -0.00007 0.00009 0.00002 0.00011 2.73522 R46 2.91100 0.00002 0.00000 0.00020 0.00020 2.91120 R47 2.07368 -0.00004 0.00004 0.00000 0.00004 2.07372 R48 2.70214 0.00004 0.00009 0.00020 0.00030 2.70243 R49 2.88158 -0.00005 -0.00009 -0.00008 -0.00017 2.88141 R50 2.89177 0.00006 0.00008 0.00037 0.00045 2.89222 R51 2.07188 -0.00003 -0.00007 -0.00004 -0.00011 2.07177 R52 2.72275 0.00029 0.00012 0.00050 0.00062 2.72337 R53 2.63932 0.00000 -0.00010 -0.00009 -0.00020 2.63912 R54 2.92975 -0.00006 0.00018 0.00004 0.00022 2.92997 R55 2.07920 0.00001 0.00000 0.00008 0.00008 2.07928 R56 2.67958 -0.00008 0.00001 -0.00014 -0.00014 2.67944 R57 2.92424 0.00031 -0.00012 0.00003 -0.00009 2.92415 R58 2.07464 0.00003 0.00002 0.00014 0.00016 2.07479 R59 2.69825 0.00004 -0.00014 -0.00029 -0.00043 2.69781 R60 2.05934 -0.00002 -0.00003 -0.00002 -0.00005 2.05930 R61 2.72211 0.00003 0.00004 0.00010 0.00014 2.72225 R62 1.83924 -0.00005 0.00001 -0.00007 -0.00007 1.83918 R63 1.83476 0.00000 0.00001 -0.00005 -0.00004 1.83472 R64 2.55259 0.00020 -0.00004 0.00010 0.00006 2.55265 R65 2.27991 -0.00003 0.00001 0.00000 0.00000 2.27992 R66 2.73683 0.00009 -0.00004 -0.00010 -0.00014 2.73668 R67 2.06185 -0.00002 0.00005 0.00010 0.00015 2.06200 R68 2.06258 -0.00004 -0.00002 -0.00010 -0.00013 2.06245 R69 2.05955 0.00000 -0.00002 -0.00002 -0.00004 2.05950 R70 2.89023 0.00030 -0.00002 0.00062 0.00059 2.89082 R71 2.08123 0.00002 -0.00003 -0.00002 -0.00004 2.08118 R72 2.68842 -0.00011 0.00001 -0.00008 -0.00007 2.68835 R73 2.89150 -0.00001 0.00005 0.00006 0.00012 2.89162 R74 2.91044 0.00006 0.00003 0.00004 0.00007 2.91052 R75 2.06820 0.00004 -0.00001 0.00009 0.00008 2.06828 R76 2.67525 -0.00004 -0.00003 -0.00017 -0.00020 2.67504 R77 2.67297 -0.00005 0.00004 0.00007 0.00011 2.67308 R78 2.91203 -0.00003 -0.00004 0.00005 0.00001 2.91205 R79 2.07004 0.00003 0.00000 0.00010 0.00010 2.07014 R80 2.66343 0.00001 -0.00001 -0.00007 -0.00008 2.66335 R81 2.90915 -0.00009 -0.00010 -0.00012 -0.00022 2.90894 R82 2.06934 0.00002 -0.00002 0.00007 0.00004 2.06939 R83 2.69381 -0.00040 -0.00001 -0.00052 -0.00053 2.69327 R84 2.07118 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-0.00086 -0.00153 -1.71849 D163 0.32456 0.00008 -0.00063 -0.00135 -0.00198 0.32259 D164 2.43268 -0.00013 -0.00034 -0.00187 -0.00221 2.43047 D165 0.82643 -0.00003 -0.00014 0.00043 0.00030 0.82673 D166 2.96383 0.00006 -0.00002 0.00031 0.00029 2.96413 D167 -1.23582 -0.00002 0.00001 0.00033 0.00034 -1.23548 D168 -1.42168 0.00006 0.00034 0.00254 0.00287 -1.41881 D169 0.60019 0.00005 0.00057 0.00217 0.00274 0.60293 D170 2.71372 -0.00002 0.00067 0.00219 0.00286 2.71658 D171 2.83201 0.00006 0.00022 0.00327 0.00349 2.83550 D172 -1.42931 0.00006 0.00046 0.00291 0.00336 -1.42594 D173 0.68422 -0.00002 0.00056 0.00293 0.00349 0.68771 D174 0.74338 -0.00003 0.00048 0.00340 0.00388 0.74725 D175 2.76525 -0.00004 0.00071 0.00304 0.00375 2.76899 D176 -1.40441 -0.00011 0.00081 0.00305 0.00387 -1.40054 D177 -1.18441 0.00003 0.00098 -0.00074 0.00024 -1.18417 D178 2.92630 -0.00002 0.00108 -0.00108 0.00000 2.92630 D179 0.87600 -0.00015 0.00136 -0.00124 0.00012 0.87613 D180 2.53063 -0.00005 -0.00013 -0.00079 -0.00092 2.52971 D181 -1.65113 -0.00012 -0.00002 -0.00039 -0.00041 -1.65154 D182 0.46724 -0.00006 -0.00025 -0.00059 -0.00084 0.46640 D183 3.05775 0.00002 0.00038 0.00110 0.00148 3.05923 D184 -0.04958 0.00001 0.00091 0.00101 0.00192 -0.04766 D185 -0.92040 -0.00003 -0.00676 -0.01375 -0.02052 -0.94091 D186 1.18996 -0.00004 -0.00679 -0.01387 -0.02067 1.16929 D187 -3.00675 -0.00002 -0.00652 -0.01325 -0.01977 -3.02651 D188 -3.05094 0.00002 0.00004 0.00103 0.00107 -3.04987 D189 1.12832 -0.00002 -0.00006 0.00039 0.00033 1.12865 D190 -0.98896 -0.00001 0.00009 0.00076 0.00085 -0.98810 D191 1.12860 0.00003 0.00008 0.00125 0.00133 1.12993 D192 -0.97533 -0.00001 -0.00002 0.00062 0.00060 -0.97474 D193 -3.09261 0.00000 0.00013 0.00099 0.00112 -3.09149 D194 -1.01266 0.00000 0.00005 0.00092 0.00097 -1.01168 D195 -3.11659 -0.00004 -0.00005 0.00029 0.00023 -3.11635 D196 1.04932 -0.00003 0.00010 0.00066 0.00076 1.05008 D197 1.03618 0.00002 -0.00010 -0.00013 -0.00023 1.03595 D198 -1.04846 -0.00002 -0.00008 -0.00024 -0.00032 -1.04878 D199 -3.09574 0.00000 -0.00022 -0.00006 -0.00027 -3.09601 D200 2.70670 0.00000 0.00088 -0.00057 0.00031 2.70701 D201 -0.48357 0.00000 0.00007 -0.00013 -0.00006 -0.48364 D202 -1.52741 0.00002 0.00085 -0.00057 0.00028 -1.52712 D203 1.56551 0.00002 0.00003 -0.00013 -0.00009 1.56541 D204 0.55065 -0.00003 0.00092 -0.00099 -0.00007 0.55058 D205 -2.63962 -0.00003 0.00010 -0.00055 -0.00045 -2.64007 D206 2.96431 0.00000 -0.00008 -0.00006 -0.00014 2.96417 D207 0.90557 0.00000 -0.00006 -0.00004 -0.00010 0.90546 D208 -1.12289 0.00001 -0.00013 0.00005 -0.00008 -1.12297 D209 0.93169 -0.00002 -0.00009 -0.00003 -0.00012 0.93158 D210 -1.12705 -0.00002 -0.00007 -0.00001 -0.00008 -1.12712 D211 3.12768 -0.00001 -0.00014 0.00008 -0.00006 3.12762 D212 -1.21791 0.00002 -0.00005 -0.00002 -0.00008 -1.21798 D213 3.00654 0.00002 -0.00004 0.00000 -0.00004 3.00650 D214 0.97808 0.00003 -0.00011 0.00009 -0.00002 0.97806 D215 -1.01824 -0.00001 0.00011 -0.00012 0.00000 -1.01825 D216 -3.10880 -0.00002 0.00006 -0.00014 -0.00008 -3.10889 D217 1.06497 0.00003 0.00010 0.00006 0.00016 1.06513 D218 -2.90133 0.00001 0.00011 0.00065 0.00076 -2.90057 D219 -0.81051 0.00003 0.00015 0.00073 0.00088 -0.80963 D220 1.23230 -0.00003 0.00005 0.00048 0.00053 1.23283 D221 -0.88743 -0.00002 0.00003 0.00049 0.00052 -0.88691 D222 1.18591 -0.00001 -0.00011 0.00042 0.00031 1.18621 D223 -3.05968 -0.00002 -0.00010 0.00046 0.00035 -3.05933 D224 1.16273 -0.00001 0.00004 0.00048 0.00052 1.16325 D225 -3.04712 0.00000 -0.00010 0.00041 0.00031 -3.04681 D226 -1.00952 -0.00001 -0.00009 0.00045 0.00036 -1.00917 D227 -3.06016 -0.00001 0.00007 0.00040 0.00047 -3.05969 D228 -0.98683 0.00000 -0.00006 0.00033 0.00026 -0.98656 D229 1.05077 -0.00001 -0.00006 0.00037 0.00031 1.05108 D230 -0.82553 0.00000 0.00052 -0.00016 0.00035 -0.82517 D231 1.34006 -0.00003 0.00045 -0.00001 0.00044 1.34050 D232 -2.86471 -0.00002 0.00045 -0.00009 0.00036 -2.86435 D233 -1.15642 -0.00003 -0.00007 -0.00161 -0.00168 -1.15810 D234 0.91639 -0.00001 0.00007 -0.00092 -0.00085 0.91554 D235 3.02165 -0.00003 0.00007 -0.00132 -0.00125 3.02040 D236 3.04670 -0.00004 0.00000 -0.00186 -0.00186 3.04485 D237 -1.16368 -0.00002 0.00015 -0.00117 -0.00102 -1.16470 D238 0.94158 -0.00004 0.00014 -0.00156 -0.00142 0.94016 D239 1.02720 -0.00005 0.00009 -0.00182 -0.00173 1.02547 D240 3.10001 -0.00003 0.00024 -0.00113 -0.00089 3.09912 D241 -1.07792 -0.00005 0.00023 -0.00153 -0.00129 -1.07921 D242 0.99419 -0.00004 0.00088 -0.00088 0.00000 0.99419 D243 -1.17058 -0.00010 0.00076 -0.00107 -0.00031 -1.17089 D244 3.06530 -0.00008 0.00089 -0.00077 0.00012 3.06542 D245 3.10087 -0.00003 -0.00047 -0.00020 -0.00067 3.10021 D246 0.00926 -0.00002 0.00038 -0.00063 -0.00026 0.00900 D247 1.06467 0.00000 -0.00044 -0.00082 -0.00126 1.06341 D248 -3.13387 0.00000 -0.00041 -0.00075 -0.00117 -3.13504 D249 -1.04498 -0.00001 -0.00043 -0.00085 -0.00128 -1.04626 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.047608 0.001800 NO RMS Displacement 0.007338 0.001200 NO Predicted change in Energy=-1.496699D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 17:12:10 2014, MaxMem= 1048576000 cpu: 7.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332721 -0.617433 2.007332 2 6 0 -4.568887 -0.757251 -0.097257 3 6 0 -5.740745 -0.169785 0.702642 4 6 0 -5.790306 -0.764109 2.111122 5 6 0 -4.438366 -0.618259 2.766615 6 1 0 -6.664078 -0.446080 0.174234 7 1 0 -6.545585 -0.209430 2.682345 8 1 0 -4.368267 -0.454680 3.835446 9 1 0 -4.769549 -1.778542 -0.418365 10 8 0 -3.330849 -0.776418 0.657466 11 8 0 -4.346718 0.106169 -1.180503 12 8 0 -5.613736 1.231146 0.838714 13 1 0 -5.421738 1.565975 -0.052827 14 8 0 -6.170051 -2.131995 1.938513 15 1 0 -6.278743 -2.535171 2.813855 16 6 0 -1.949682 -0.273403 2.486482 17 8 0 -1.511600 -0.683874 3.679449 18 8 0 -1.218586 0.430552 1.807697 19 6 0 -2.075994 -1.783098 4.422535 20 1 0 -2.638528 -2.458415 3.776246 21 1 0 -1.225925 -2.303035 4.866572 22 1 0 -2.720059 -1.396758 5.216474 23 6 0 -2.872883 0.697853 -3.009089 24 6 0 -1.365054 -0.653501 -1.751082 25 6 0 -2.089572 -1.994842 -1.979390 26 6 0 -3.411870 -1.713182 -2.720964 27 6 0 -3.964719 -0.301153 -2.511379 28 1 0 -3.025688 0.863884 -4.080436 29 1 0 -2.306511 -2.417814 -0.989657 30 1 0 -3.146816 -1.745604 -3.789038 31 1 0 -4.856941 -0.189091 -3.134119 32 1 0 -1.799473 -0.194632 -0.861469 33 8 0 -1.548568 0.208988 -2.877284 34 8 0 0.004768 -0.726864 -1.459861 35 8 0 -1.398121 -2.927995 -2.785150 36 1 0 -0.633907 -3.259463 -2.268381 37 8 0 -4.423050 -2.665033 -2.440151 38 1 0 -4.076323 -3.533468 -2.704767 39 6 0 -2.999535 2.057804 -2.303858 40 8 0 -4.124397 2.674617 -2.658992 41 8 0 -2.166488 2.525153 -1.548579 42 6 0 1.925684 0.108536 -2.634503 43 6 0 2.697671 -0.514873 -0.396342 44 6 0 2.969590 -1.854490 -1.084749 45 6 0 1.808299 -2.280239 -2.019690 46 6 0 0.953338 -1.076807 -2.483602 47 1 0 2.785316 -0.223330 -3.230412 48 1 0 3.084106 -2.600220 -0.283842 49 1 0 2.279057 -2.709550 -2.913859 50 1 0 0.446725 -1.293550 -3.423751 51 1 0 1.866056 -0.626608 0.309267 52 8 0 2.363095 0.523680 -1.337810 53 8 0 3.857466 -0.119490 0.273687 54 8 0 4.137295 -1.773593 -1.884974 55 1 0 4.825550 -1.352293 -1.340890 56 8 0 0.948115 -3.233084 -1.394971 57 1 0 1.441802 -4.061525 -1.282764 58 6 0 1.321490 1.279101 -3.402402 59 8 0 1.186211 2.403624 -2.666317 60 8 0 1.035226 1.187874 -4.570872 61 6 0 0.714747 3.557591 -3.403431 62 1 0 1.351764 3.731817 -4.272045 63 1 0 -0.314518 3.396195 -3.728574 64 1 0 0.775895 4.392195 -2.705251 65 6 0 4.883555 0.059982 2.432708 66 6 0 6.174603 1.961770 1.834262 67 6 0 5.056325 2.545798 0.950794 68 6 0 3.683900 2.033335 1.428785 69 6 0 3.703114 0.500149 1.564969 70 1 0 4.722275 0.452596 3.448945 71 1 0 5.221603 2.189973 -0.072008 72 1 0 3.466237 2.463159 2.412175 73 1 0 2.770874 0.147571 2.020833 74 1 0 7.154824 2.173090 1.395616 75 8 0 6.116152 0.549910 1.918404 76 8 0 6.034060 2.584565 3.096514 77 1 0 6.837061 2.418925 3.616283 78 8 0 5.136976 3.952179 0.906628 79 1 0 5.247138 4.250562 1.826224 80 8 0 2.623288 2.459439 0.577440 81 1 0 2.830110 2.147211 -0.325203 82 6 0 4.936532 -1.464941 2.547793 83 8 0 6.164516 -1.910132 2.810941 84 8 0 3.946483 -2.164184 2.459708 85 6 0 6.290635 -3.337110 2.987976 86 1 0 5.988388 -3.859317 2.077099 87 1 0 7.345557 -3.508146 3.198110 88 1 0 5.668339 -3.672506 3.820930 89 6 0 -4.365564 3.978537 -2.078785 90 1 0 -3.568113 4.668591 -2.362429 91 1 0 -5.320212 4.303212 -2.489481 92 1 0 -4.415435 3.904021 -0.989760 93 19 0 -0.005404 1.869165 -0.043578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760751 0.0356682 0.0326468 Leave Link 202 at Thu Oct 23 17:12:10 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.7466906331 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= 93 NActive= 93 NUniq= 93 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 Oct 23 17:12:10 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 809 813 818 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 17:12:16 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 17:12:17 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000162 -0.000755 -0.000565 Rot= 1.000000 -0.000039 0.000000 -0.000025 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87219261266 Leave Link 401 at Thu Oct 23 17:12:58 2014, MaxMem= 1048576000 cpu: 326.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10130624273 DIIS: error= 2.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10130624273 IErMin= 1 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=2.70D-03 OVMax= 3.13D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.88D-05 CP: 1.00D+00 E= -3496.10171521010 Delta-E= -0.000408967368 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10171521010 IErMin= 2 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 2.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-01 0.106D+01 Coeff: -0.619D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=4.06D-04 DE=-4.09D-04 OVMax= 8.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.71D-06 CP: 1.00D+00 1.07D+00 E= -3496.10171529409 Delta-E= -0.000000083995 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10171529409 IErMin= 2 ErrMin= 3.04D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-06 BMatP= 4.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-01 0.653D+00 0.398D+00 Coeff: -0.511D-01 0.653D+00 0.398D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=3.55D-04 DE=-8.40D-08 OVMax= 6.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.08D+00 5.04D-01 E= -3496.10172122024 Delta-E= -0.000005926151 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10172122024 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 4.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.200D+00 0.203D+00 0.615D+00 Coeff: -0.171D-01 0.200D+00 0.203D+00 0.615D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.98D-07 MaxDP=9.40D-05 DE=-5.93D-06 OVMax= 2.00D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.33D-07 CP: 1.00D+00 1.09D+00 5.24D-01 7.31D-01 E= -3496.10172144003 Delta-E= -0.000000219785 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10172144003 IErMin= 5 ErrMin= 5.24D-06 ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-08 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.618D-01 0.885D-01 0.392D+00 0.464D+00 Coeff: -0.575D-02 0.618D-01 0.885D-01 0.392D+00 0.464D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=3.44D-05 DE=-2.20D-07 OVMax= 6.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.09D+00 5.33D-01 7.94D-01 6.41D-01 E= -3496.10172150768 Delta-E= -0.000000067648 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10172150768 IErMin= 6 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 8.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-03 0.283D-02 0.159D-01 0.106D+00 0.216D+00 0.660D+00 Coeff: -0.530D-03 0.283D-02 0.159D-01 0.106D+00 0.216D+00 0.660D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=8.98D-06 DE=-6.76D-08 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 1.09D+00 5.38D-01 8.11D-01 6.71D-01 CP: 7.09D-01 E= -3496.10172151047 Delta-E= -0.000000002790 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10172151047 IErMin= 7 ErrMin= 5.54D-07 ErrMax= 5.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-10 BMatP= 3.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.458D-02 0.876D-03 0.255D-01 0.830D-01 0.391D+00 Coeff-Com: 0.504D+00 Coeff: 0.232D-03-0.458D-02 0.876D-03 0.255D-01 0.830D-01 0.391D+00 Coeff: 0.504D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=4.47D-06 DE=-2.79D-09 OVMax= 6.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 1.09D+00 5.38D-01 8.11D-01 6.80D-01 CP: 7.54D-01 5.90D-01 E= -3496.10172151101 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10172151101 IErMin= 8 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 8.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.344D-02-0.164D-02 0.225D-02 0.248D-01 0.165D+00 Coeff-Com: 0.324D+00 0.488D+00 Coeff: 0.221D-03-0.344D-02-0.164D-02 0.225D-02 0.248D-01 0.165D+00 Coeff: 0.324D+00 0.488D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.72D-06 DE=-5.42D-10 OVMax= 2.81D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.90D-09 CP: 1.00D+00 1.09D+00 5.38D-01 8.12D-01 6.83D-01 CP: 7.70D-01 6.57D-01 6.38D-01 E= -3496.10172151146 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10172151146 IErMin= 9 ErrMin= 5.27D-08 ErrMax= 5.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-12 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.897D-04-0.127D-02-0.985D-03-0.196D-02 0.314D-02 0.418D-01 Coeff-Com: 0.115D+00 0.272D+00 0.572D+00 Coeff: 0.897D-04-0.127D-02-0.985D-03-0.196D-02 0.314D-02 0.418D-01 Coeff: 0.115D+00 0.272D+00 0.572D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=4.28D-07 DE=-4.55D-10 OVMax= 6.55D-07 SCF Done: E(RB3LYP) = -3496.10172151 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0075 KE= 3.470066826112D+03 PE=-2.672791257406D+04 EE= 1.048399733581D+04 Leave Link 502 at Thu Oct 23 17:18:51 2014, MaxMem= 1048576000 cpu: 2819.7 (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 Oct 23 17:18:52 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 17:18:52 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 17:22:02 2014, MaxMem= 1048576000 cpu: 1514.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.79062612D-01-3.44300387D-01 1.74975193D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104565 0.000050712 -0.000422488 2 6 -0.000055629 0.000366247 -0.000001300 3 6 -0.000088967 -0.000013084 0.000058351 4 6 -0.000041187 -0.000025136 0.000038120 5 6 0.000022816 -0.000027954 0.000174360 6 1 0.000003649 -0.000020008 -0.000048781 7 1 -0.000012256 -0.000001397 -0.000021790 8 1 0.000034390 -0.000004519 0.000039418 9 1 0.000065771 0.000032095 0.000063032 10 8 0.000047586 -0.000373746 0.000297794 11 8 0.000275844 -0.000147252 -0.000334875 12 8 0.000066795 -0.000016194 0.000098954 13 1 -0.000075091 -0.000014432 -0.000029656 14 8 0.000030506 0.000047922 0.000023543 15 1 0.000010248 0.000012842 -0.000021962 16 6 0.000027067 0.000006907 0.000316504 17 8 -0.000017283 0.000047316 -0.000197088 18 8 -0.000055501 0.000066612 -0.000094722 19 6 -0.000157231 0.000000414 0.000095071 20 1 -0.000032517 -0.000008643 -0.000075989 21 1 -0.000012077 0.000014533 -0.000021114 22 1 0.000010136 0.000003992 -0.000049780 23 6 -0.000115158 0.000169681 0.000054639 24 6 -0.000392314 0.000390505 -0.000698900 25 6 0.000052629 0.000112233 0.000336937 26 6 -0.000128119 0.000152838 0.000058405 27 6 0.000000869 -0.000111447 0.000261613 28 1 0.000019659 0.000044394 0.000033637 29 1 0.000033680 0.000013659 0.000020015 30 1 0.000037704 -0.000013974 -0.000036466 31 1 0.000022087 -0.000065821 -0.000101980 32 1 -0.000069744 -0.000262220 0.000329174 33 8 0.000084978 -0.000337132 0.000154040 34 8 0.000258693 0.000154487 -0.000016963 35 8 0.000149737 -0.000029180 -0.000347658 36 1 -0.000016371 -0.000005440 0.000020489 37 8 -0.000114017 -0.000015874 -0.000124392 38 1 0.000028851 -0.000002988 0.000047548 39 6 0.000357193 -0.000015291 -0.000111495 40 8 -0.000323568 0.000199956 0.000029106 41 8 -0.000239155 -0.000038243 -0.000020391 42 6 0.000157894 0.000051841 0.000101210 43 6 -0.000164205 -0.000034688 0.000138472 44 6 0.000020097 -0.000134848 0.000019965 45 6 -0.000142990 0.000123915 -0.000137264 46 6 0.000005925 -0.000326858 0.000040736 47 1 -0.000099181 -0.000021495 -0.000000769 48 1 -0.000028352 -0.000001065 -0.000029614 49 1 0.000060930 -0.000029726 0.000056974 50 1 0.000009250 0.000069218 -0.000000205 51 1 0.000044865 0.000049638 0.000019638 52 8 -0.000041637 0.000062719 -0.000204034 53 8 0.000084654 0.000079454 -0.000047928 54 8 0.000002829 0.000063612 0.000016533 55 1 0.000005011 -0.000020264 -0.000011505 56 8 0.000160831 -0.000172454 0.000321609 57 1 0.000004896 -0.000008122 -0.000100829 58 6 0.000074128 -0.000125484 -0.000116900 59 8 -0.000040719 0.000036059 0.000118764 60 8 -0.000028425 -0.000006255 0.000029688 61 6 -0.000051909 0.000096843 -0.000060348 62 1 -0.000001890 -0.000013633 0.000007039 63 1 0.000028918 -0.000011878 0.000018348 64 1 0.000009143 0.000000901 0.000000286 65 6 0.000124375 -0.000076879 -0.000057009 66 6 0.000026821 0.000074856 0.000038023 67 6 -0.000059678 -0.000018564 0.000014993 68 6 0.000042041 -0.000044339 -0.000097853 69 6 -0.000306305 -0.000014662 -0.000067635 70 1 0.000009006 -0.000000683 0.000031760 71 1 0.000000014 0.000003913 -0.000014753 72 1 0.000025747 0.000047188 0.000004984 73 1 0.000066491 -0.000001672 0.000006696 74 1 0.000007114 0.000022640 -0.000000022 75 8 -0.000097255 -0.000056680 0.000074588 76 8 0.000020835 -0.000069877 -0.000043054 77 1 -0.000018928 0.000011887 -0.000004045 78 8 0.000057148 0.000014413 0.000006114 79 1 -0.000035051 0.000013384 -0.000016892 80 8 0.000028633 -0.000140669 -0.000044817 81 1 0.000036306 0.000086407 0.000158368 82 6 0.000135919 0.000062239 0.000106974 83 8 -0.000033023 -0.000130242 -0.000024868 84 8 -0.000053694 0.000007857 -0.000006977 85 6 -0.000014333 0.000212771 -0.000030656 86 1 0.000003935 -0.000031310 0.000008029 87 1 0.000007978 -0.000024584 0.000007164 88 1 -0.000008049 -0.000019840 0.000014907 89 6 0.000046578 -0.000107948 -0.000024415 90 1 0.000008883 0.000020075 0.000001403 91 1 -0.000002275 -0.000001296 -0.000014703 92 1 0.000007507 0.000007271 0.000001137 93 19 0.000103930 0.000089540 0.000019734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698900 RMS 0.000121308 Leave Link 716 at Thu Oct 23 17:22:02 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 0.000531691 RMS 0.000083937 Search for a local minimum. Step number 44 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83937D-04 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 39 40 41 42 43 44 DE= -1.89D-05 DEPred=-1.50D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 6.0000D-01 2.2447D-01 Trust test= 1.26D+00 RLast= 7.48D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 1 0 1 0 0 0 0 -1 0 0 -1 1 1 1 0 ITU= -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00104 0.00253 0.00263 0.00350 0.00383 Eigenvalues --- 0.00451 0.00465 0.00506 0.00553 0.00625 Eigenvalues --- 0.00671 0.00949 0.01013 0.01164 0.01236 Eigenvalues --- 0.01246 0.01319 0.01382 0.01456 0.01494 Eigenvalues --- 0.01510 0.01515 0.01525 0.01556 0.01566 Eigenvalues --- 0.01607 0.01626 0.01670 0.01704 0.01714 Eigenvalues --- 0.01756 0.01982 0.02042 0.02140 0.02182 Eigenvalues --- 0.02219 0.02232 0.02253 0.02692 0.02732 Eigenvalues --- 0.03146 0.03214 0.03324 0.03474 0.03530 Eigenvalues --- 0.03635 0.03776 0.03862 0.04034 0.04311 Eigenvalues --- 0.04401 0.04454 0.04506 0.04590 0.04635 Eigenvalues --- 0.04713 0.04790 0.04898 0.04910 0.04975 Eigenvalues --- 0.04983 0.05058 0.05143 0.05161 0.05307 Eigenvalues --- 0.05383 0.05452 0.05501 0.05625 0.05676 Eigenvalues --- 0.05811 0.05975 0.06045 0.06198 0.06361 Eigenvalues --- 0.06429 0.06550 0.06628 0.06741 0.06865 Eigenvalues --- 0.07049 0.07084 0.07107 0.07184 0.07201 Eigenvalues --- 0.07268 0.07427 0.07498 0.07677 0.07733 Eigenvalues --- 0.07881 0.08150 0.08388 0.08637 0.09191 Eigenvalues --- 0.09654 0.09741 0.09855 0.10059 0.10277 Eigenvalues --- 0.10335 0.10348 0.10392 0.10714 0.10787 Eigenvalues --- 0.10794 0.10800 0.10818 0.11211 0.11493 Eigenvalues --- 0.12123 0.12175 0.13048 0.13550 0.14528 Eigenvalues --- 0.14856 0.15158 0.15682 0.15739 0.15863 Eigenvalues --- 0.15900 0.15980 0.15984 0.15991 0.15997 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16012 0.16014 0.16022 0.16031 0.16043 Eigenvalues --- 0.16112 0.16167 0.16399 0.16744 0.16922 Eigenvalues --- 0.17121 0.17368 0.17485 0.17916 0.18487 Eigenvalues --- 0.18733 0.18961 0.19472 0.19611 0.19685 Eigenvalues --- 0.19852 0.20176 0.20330 0.20555 0.21142 Eigenvalues --- 0.21414 0.23246 0.23385 0.23612 0.23999 Eigenvalues --- 0.24323 0.24377 0.24858 0.24934 0.24976 Eigenvalues --- 0.25006 0.25019 0.25042 0.25112 0.25254 Eigenvalues --- 0.25506 0.25773 0.25929 0.26078 0.26146 Eigenvalues --- 0.26163 0.26335 0.26586 0.27032 0.27181 Eigenvalues --- 0.27456 0.27635 0.27857 0.28984 0.29466 Eigenvalues --- 0.29599 0.30467 0.30670 0.30989 0.31164 Eigenvalues --- 0.31249 0.31470 0.31508 0.31596 0.31610 Eigenvalues --- 0.31659 0.31706 0.31745 0.31841 0.31910 Eigenvalues --- 0.31918 0.31946 0.31960 0.32097 0.32229 Eigenvalues --- 0.32646 0.33233 0.33520 0.33748 0.33986 Eigenvalues --- 0.34205 0.34222 0.34233 0.34239 0.34242 Eigenvalues --- 0.34244 0.34344 0.34420 0.34453 0.34464 Eigenvalues --- 0.34897 0.38276 0.38579 0.38983 0.39610 Eigenvalues --- 0.40272 0.40481 0.40753 0.41706 0.42120 Eigenvalues --- 0.42537 0.42796 0.43054 0.43199 0.43286 Eigenvalues --- 0.43319 0.43661 0.43909 0.44133 0.44213 Eigenvalues --- 0.44368 0.44738 0.45432 0.45720 0.45872 Eigenvalues --- 0.46485 0.47370 0.48640 0.50632 0.51046 Eigenvalues --- 0.52455 0.53051 0.54213 0.55287 0.56460 Eigenvalues --- 0.57107 0.57506 0.57764 0.58007 0.58051 Eigenvalues --- 0.58085 0.58130 0.58177 0.64117 0.67547 Eigenvalues --- 0.76947 0.81662 0.96491 0.97674 0.98764 Eigenvalues --- 0.99321 2.49467 5.06059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-6.28358724D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.34D-05 SmlDif= 1.00D-05 RMS Error= 0.2047065123D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.47955 -0.31084 -0.27013 0.01841 0.08302 Iteration 1 RMS(Cart)= 0.00581486 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00010323 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000677 ITry= 1 IFail=0 DXMaxC= 4.69D-02 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 2.53460 0.00004 -0.00005 0.00006 0.00001 2.53462 R2 2.56851 -0.00020 -0.00004 -0.00032 -0.00036 2.56815 R3 2.84135 -0.00019 0.00010 -0.00019 -0.00009 2.84125 R4 2.90195 0.00014 0.00055 0.00036 0.00090 2.90284 R5 2.05834 -0.00006 -0.00019 -0.00011 -0.00030 2.05804 R6 2.74024 0.00007 0.00003 0.00014 0.00015 2.74039 R7 2.65120 0.00013 0.00042 0.00019 0.00061 2.65181 R8 2.89041 0.00001 0.00002 0.00005 0.00007 2.89048 R9 2.07706 0.00002 0.00007 0.00007 0.00014 2.07721 R10 2.67064 -0.00002 -0.00004 -0.00001 -0.00005 2.67059 R11 2.85260 -0.00005 -0.00006 0.00004 0.00000 2.85260 R12 2.07389 0.00000 0.00001 -0.00002 -0.00001 2.07389 R13 2.70245 -0.00007 -0.00018 -0.00014 -0.00032 2.70213 R14 2.04760 0.00004 0.00005 -0.00005 0.00000 2.04760 R15 2.72741 -0.00014 0.00021 -0.00052 -0.00031 2.72710 R16 1.83588 0.00001 0.00003 0.00005 0.00008 1.83596 R17 1.83273 -0.00003 -0.00002 -0.00001 -0.00003 1.83270 R18 2.52374 -0.00030 -0.00019 -0.00006 -0.00025 2.52349 R19 2.30733 0.00006 0.00007 -0.00001 0.00006 2.30738 R20 2.72475 0.00005 0.00002 0.00012 0.00014 2.72490 R21 2.06161 0.00007 0.00006 0.00006 0.00012 2.06173 R22 2.06155 -0.00002 -0.00007 -0.00004 -0.00011 2.06145 R23 2.06527 -0.00004 0.00000 -0.00007 -0.00008 2.06519 R24 2.95054 0.00000 -0.00056 -0.00030 -0.00086 2.94968 R25 2.06897 -0.00003 0.00007 -0.00003 0.00004 2.06901 R26 2.67926 0.00023 -0.00007 0.00019 0.00012 2.67939 R27 2.90481 0.00002 -0.00006 0.00008 0.00002 2.90483 R28 2.91303 -0.00015 -0.00005 -0.00008 -0.00013 2.91290 R29 2.06205 0.00020 0.00013 0.00044 0.00057 2.06262 R30 2.70297 -0.00018 0.00018 -0.00027 -0.00009 2.70287 R31 2.65007 0.00034 -0.00032 0.00023 -0.00009 2.64998 R32 2.91394 0.00006 0.00017 0.00022 0.00039 2.91433 R33 2.07486 0.00001 0.00002 -0.00005 -0.00003 2.07484 R34 2.67123 0.00027 -0.00016 0.00053 0.00037 2.67159 R35 2.89282 -0.00016 0.00006 -0.00046 -0.00039 2.89243 R36 2.08049 0.00004 0.00010 0.00006 0.00017 2.08066 R37 2.67739 0.00006 0.00011 0.00009 0.00020 2.67759 R38 2.06700 0.00003 0.00004 0.00009 0.00013 2.06714 R39 5.39380 0.00014 -0.00111 0.00714 0.00603 5.39983 R40 2.71903 -0.00003 0.00028 0.00002 0.00030 2.71934 R41 1.85246 0.00000 -0.00003 0.00005 0.00002 1.85248 R42 1.83646 0.00000 -0.00002 0.00000 -0.00002 1.83644 R43 2.51546 0.00028 0.00011 0.00036 0.00047 2.51593 R44 2.30115 -0.00019 -0.00001 -0.00009 -0.00010 2.30105 R45 2.73522 -0.00009 0.00006 -0.00010 -0.00004 2.73518 R46 2.91120 0.00000 0.00018 0.00013 0.00031 2.91151 R47 2.07372 -0.00007 -0.00002 -0.00008 -0.00010 2.07362 R48 2.70243 -0.00006 0.00020 -0.00009 0.00011 2.70254 R49 2.88141 0.00000 -0.00008 -0.00021 -0.00028 2.88112 R50 2.89222 0.00004 0.00019 0.00023 0.00042 2.89264 R51 2.07177 -0.00003 -0.00010 -0.00011 -0.00020 2.07157 R52 2.72337 0.00013 0.00033 0.00028 0.00061 2.72398 R53 2.63912 0.00004 -0.00016 0.00013 -0.00003 2.63910 R54 2.92997 -0.00005 0.00010 0.00010 0.00020 2.93017 R55 2.07928 -0.00003 0.00002 -0.00007 -0.00005 2.07923 R56 2.67944 0.00001 -0.00006 -0.00001 -0.00006 2.67938 R57 2.92415 0.00016 -0.00001 -0.00018 -0.00019 2.92396 R58 2.07479 -0.00001 0.00007 0.00001 0.00007 2.07487 R59 2.69781 0.00011 -0.00022 0.00013 -0.00010 2.69772 R60 2.05930 -0.00002 -0.00005 -0.00006 -0.00010 2.05919 R61 2.72225 -0.00001 0.00004 -0.00011 -0.00007 2.72217 R62 1.83918 -0.00001 -0.00002 -0.00001 -0.00003 1.83914 R63 1.83472 0.00000 -0.00001 -0.00001 -0.00002 1.83470 R64 2.55265 0.00015 0.00001 0.00026 0.00028 2.55293 R65 2.27992 -0.00002 -0.00001 0.00000 -0.00001 2.27991 R66 2.73668 0.00008 -0.00008 0.00008 0.00000 2.73668 R67 2.06200 -0.00001 0.00008 0.00005 0.00013 2.06212 R68 2.06245 -0.00003 -0.00008 -0.00009 -0.00017 2.06228 R69 2.05950 0.00000 -0.00003 0.00000 -0.00003 2.05948 R70 2.89082 0.00014 0.00033 0.00021 0.00055 2.89137 R71 2.08118 0.00003 -0.00004 0.00005 0.00001 2.08119 R72 2.68835 -0.00009 -0.00006 -0.00006 -0.00012 2.68824 R73 2.89162 -0.00006 0.00006 -0.00015 -0.00009 2.89152 R74 2.91052 0.00001 0.00005 -0.00001 0.00004 2.91056 R75 2.06828 0.00001 0.00003 0.00001 0.00004 2.06832 R76 2.67504 0.00003 -0.00009 0.00013 0.00004 2.67508 R77 2.67308 -0.00007 0.00005 -0.00012 -0.00006 2.67302 R78 2.91205 -0.00002 0.00000 -0.00017 -0.00017 2.91187 R79 2.07014 0.00001 0.00004 0.00004 0.00008 2.07022 R80 2.66335 0.00003 -0.00005 0.00003 -0.00001 2.66334 R81 2.90894 -0.00004 -0.00021 -0.00025 -0.00046 2.90847 R82 2.06939 0.00002 0.00001 0.00002 0.00003 2.06942 R83 2.69327 -0.00013 -0.00024 -0.00014 -0.00038 2.69289 R84 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0.00002 0.00034 0.00085 0.00119 -0.43615 D92 1.54446 -0.00002 0.00020 0.00104 0.00124 1.54570 D93 -2.64397 -0.00004 -0.00044 0.00115 0.00071 -2.64325 D94 1.59720 0.00005 0.00039 0.00089 0.00128 1.59847 D95 -2.70420 0.00001 0.00026 0.00108 0.00133 -2.70287 D96 -0.60944 -0.00001 -0.00039 0.00119 0.00080 -0.60864 D97 -2.60317 0.00012 0.00006 0.00086 0.00093 -2.60224 D98 -0.62138 0.00008 -0.00007 0.00106 0.00098 -0.62040 D99 1.47338 0.00006 -0.00071 0.00117 0.00045 1.47383 D100 1.23855 0.00002 -0.00104 0.00306 0.00202 1.24057 D101 -2.95820 -0.00001 -0.00081 0.00302 0.00221 -2.95599 D102 -0.89081 0.00003 -0.00112 0.00301 0.00189 -0.88892 D103 -1.09757 -0.00001 0.00089 0.00183 0.00272 -1.09485 D104 1.02676 -0.00003 0.00044 0.00004 0.00048 1.02724 D105 3.07183 -0.00008 0.00014 0.00066 0.00081 3.07264 D106 -3.08412 0.00005 0.00087 0.00181 0.00268 -3.08144 D107 -0.95979 0.00003 0.00042 0.00001 0.00044 -0.95935 D108 1.08528 -0.00002 0.00013 0.00064 0.00076 1.08605 D109 1.14166 0.00008 0.00166 0.00180 0.00347 1.14513 D110 -3.01719 0.00006 0.00122 0.00001 0.00122 -3.01597 D111 -0.97212 0.00001 0.00092 0.00063 0.00155 -0.97057 D112 -1.02923 0.00008 0.00019 0.00139 0.00158 -1.02765 D113 3.00366 -0.00001 -0.00046 0.00162 0.00116 3.00483 D114 1.01103 0.00003 0.00000 0.00149 0.00149 1.01252 D115 2.08483 -0.00013 -0.00064 0.00012 -0.00052 2.08431 D116 -2.18960 -0.00017 -0.00090 0.00011 -0.00079 -2.19039 D117 -0.03859 -0.00005 -0.00091 0.00045 -0.00046 -0.03905 D118 -3.12968 -0.00004 0.00113 -0.00080 0.00033 -3.12935 D119 -0.01940 0.00006 0.00035 0.00254 0.00288 -0.01652 D120 1.05964 0.00000 -0.00192 -0.00155 -0.00347 1.05616 D121 -3.14009 0.00000 -0.00183 -0.00150 -0.00334 3.13976 D122 -1.05237 0.00000 -0.00194 -0.00154 -0.00348 -1.05584 D123 2.91332 0.00009 -0.00106 0.00072 -0.00034 2.91298 D124 0.86224 0.00000 -0.00096 0.00095 -0.00001 0.86223 D125 -1.25063 -0.00002 -0.00102 0.00068 -0.00034 -1.25096 D126 0.82486 0.00006 -0.00105 -0.00005 -0.00110 0.82376 D127 -1.22622 -0.00003 -0.00095 0.00018 -0.00078 -1.22699 D128 2.94410 -0.00005 -0.00101 -0.00009 -0.00110 2.94300 D129 -1.33410 0.00008 -0.00118 0.00083 -0.00035 -1.33446 D130 2.89801 -0.00001 -0.00108 0.00105 -0.00003 2.89798 D131 0.78514 -0.00003 -0.00114 0.00078 -0.00036 0.78478 D132 0.74155 0.00001 0.00105 -0.00061 0.00044 0.74199 D133 -1.33004 0.00001 0.00108 -0.00139 -0.00031 -1.33035 D134 2.92264 -0.00004 0.00119 -0.00162 -0.00044 2.92220 D135 2.02074 0.00000 0.00097 -0.00405 -0.00308 2.01766 D136 -1.15441 0.00004 -0.00006 -0.00266 -0.00272 -1.15713 D137 -2.19849 -0.00005 0.00097 -0.00384 -0.00287 -2.20136 D138 0.90954 -0.00001 -0.00006 -0.00245 -0.00251 0.90703 D139 -0.12208 -0.00002 0.00100 -0.00349 -0.00249 -0.12457 D140 2.98596 0.00002 -0.00003 -0.00210 -0.00214 2.98382 D141 1.17672 0.00000 0.00015 0.00080 0.00095 1.17767 D142 -0.91076 0.00002 0.00025 0.00095 0.00120 -0.90956 D143 -3.02368 0.00001 0.00000 0.00109 0.00108 -3.02260 D144 -0.92882 -0.00004 0.00020 0.00068 0.00089 -0.92794 D145 -3.01630 -0.00003 0.00030 0.00084 0.00113 -3.01517 D146 1.15396 -0.00003 0.00005 0.00097 0.00102 1.15498 D147 -3.00046 -0.00002 -0.00015 0.00078 0.00063 -2.99984 D148 1.19524 -0.00001 -0.00006 0.00093 0.00087 1.19611 D149 -0.91768 -0.00001 -0.00031 0.00106 0.00076 -0.91693 D150 0.33338 0.00003 -0.00076 0.00013 -0.00063 0.33275 D151 -1.78268 -0.00004 -0.00066 -0.00027 -0.00093 -1.78361 D152 2.41358 -0.00012 -0.00072 0.00002 -0.00070 2.41289 D153 -2.45875 0.00002 0.00055 0.00209 0.00264 -2.45611 D154 -0.36265 0.00003 0.00029 0.00238 0.00268 -0.35998 D155 1.70237 0.00013 0.00047 0.00210 0.00257 1.70494 D156 0.39983 0.00003 -0.00009 -0.00096 -0.00105 0.39878 D157 2.44091 -0.00001 -0.00046 -0.00080 -0.00126 2.43965 D158 -1.73439 -0.00016 -0.00071 -0.00095 -0.00166 -1.73605 D159 2.45857 0.00007 -0.00024 -0.00095 -0.00119 2.45738 D160 -1.78354 0.00003 -0.00060 -0.00079 -0.00140 -1.78494 D161 0.32435 -0.00012 -0.00086 -0.00094 -0.00180 0.32255 D162 -1.71849 0.00008 0.00005 -0.00098 -0.00093 -1.71942 D163 0.32259 0.00004 -0.00032 -0.00082 -0.00114 0.32145 D164 2.43047 -0.00011 -0.00057 -0.00097 -0.00154 2.42893 D165 0.82673 0.00000 0.00016 0.00062 0.00078 0.82751 D166 2.96413 0.00004 0.00019 0.00090 0.00109 2.96522 D167 -1.23548 -0.00001 0.00022 0.00074 0.00095 -1.23453 D168 -1.41881 0.00003 0.00022 0.00066 0.00088 -1.41793 D169 0.60293 -0.00001 0.00035 0.00057 0.00092 0.60385 D170 2.71658 -0.00003 0.00042 0.00043 0.00085 2.71743 D171 2.83550 0.00005 0.00068 0.00061 0.00129 2.83679 D172 -1.42594 0.00001 0.00081 0.00052 0.00133 -1.42462 D173 0.68771 -0.00001 0.00088 0.00038 0.00126 0.68897 D174 0.74725 -0.00008 0.00088 0.00047 0.00136 0.74861 D175 2.76899 -0.00011 0.00102 0.00038 0.00140 2.77039 D176 -1.40054 -0.00013 0.00108 0.00024 0.00133 -1.39921 D177 -1.18417 0.00000 0.00007 -0.00233 -0.00225 -1.18642 D178 2.92630 -0.00002 -0.00027 -0.00232 -0.00259 2.92371 D179 0.87613 -0.00015 -0.00017 -0.00253 -0.00270 0.87343 D180 2.52971 -0.00001 0.00039 0.00052 0.00090 2.53061 D181 -1.65154 -0.00006 0.00062 -0.00015 0.00046 -1.65107 D182 0.46640 0.00000 0.00030 0.00003 0.00033 0.46673 D183 3.05923 0.00003 0.00044 0.00133 0.00176 3.06099 D184 -0.04766 -0.00002 0.00150 -0.00011 0.00139 -0.04627 D185 -0.94091 0.00001 -0.01087 -0.00770 -0.01856 -0.95948 D186 1.16929 0.00001 -0.01097 -0.00773 -0.01870 1.15059 D187 -3.02651 0.00001 -0.01049 -0.00738 -0.01786 -3.04438 D188 -3.04987 -0.00002 0.00038 -0.00134 -0.00095 -3.05082 D189 1.12865 0.00001 0.00017 -0.00042 -0.00026 1.12839 D190 -0.98810 0.00000 0.00038 -0.00065 -0.00026 -0.98837 D191 1.12993 -0.00001 0.00055 -0.00118 -0.00063 1.12930 D192 -0.97474 0.00002 0.00033 -0.00026 0.00006 -0.97467 D193 -3.09149 0.00000 0.00054 -0.00049 0.00006 -3.09143 D194 -1.01168 -0.00003 0.00034 -0.00154 -0.00120 -1.01289 D195 -3.11635 0.00000 0.00012 -0.00062 -0.00050 -3.11686 D196 1.05008 -0.00001 0.00034 -0.00085 -0.00051 1.04957 D197 1.03595 0.00000 -0.00023 -0.00009 -0.00032 1.03563 D198 -1.04878 -0.00001 -0.00027 0.00008 -0.00019 -1.04897 D199 -3.09601 0.00004 -0.00028 0.00022 -0.00006 -3.09607 D200 2.70701 -0.00002 -0.00042 -0.00251 -0.00293 2.70408 D201 -0.48364 0.00000 -0.00061 -0.00121 -0.00182 -0.48546 D202 -1.52712 -0.00001 -0.00042 -0.00266 -0.00309 -1.53021 D203 1.56541 0.00001 -0.00061 -0.00137 -0.00198 1.56343 D204 0.55058 -0.00004 -0.00060 -0.00273 -0.00334 0.54724 D205 -2.64007 -0.00002 -0.00079 -0.00144 -0.00223 -2.64230 D206 2.96417 0.00000 0.00006 0.00031 0.00036 2.96453 D207 0.90546 0.00000 0.00011 0.00026 0.00037 0.90583 D208 -1.12297 0.00001 0.00009 0.00030 0.00040 -1.12257 D209 0.93158 -0.00002 0.00002 0.00023 0.00025 0.93183 D210 -1.12712 -0.00002 0.00008 0.00018 0.00025 -1.12687 D211 3.12762 -0.00001 0.00006 0.00022 0.00028 3.12791 D212 -1.21798 0.00001 0.00008 0.00045 0.00052 -1.21746 D213 3.00650 0.00001 0.00013 0.00039 0.00053 3.00703 D214 0.97806 0.00002 0.00012 0.00044 0.00056 0.97862 D215 -1.01825 -0.00001 0.00001 0.00015 0.00016 -1.01809 D216 -3.10889 -0.00001 -0.00007 0.00012 0.00005 -3.10884 D217 1.06513 0.00000 0.00006 -0.00004 0.00002 1.06515 D218 -2.90057 0.00000 0.00047 0.00020 0.00067 -2.89990 D219 -0.80963 0.00000 0.00053 0.00026 0.00079 -0.80884 D220 1.23283 0.00000 0.00036 0.00042 0.00078 1.23361 D221 -0.88691 -0.00002 0.00016 -0.00079 -0.00063 -0.88754 D222 1.18621 0.00000 0.00005 -0.00064 -0.00059 1.18562 D223 -3.05933 0.00000 0.00018 -0.00043 -0.00024 -3.05957 D224 1.16325 -0.00002 0.00013 -0.00078 -0.00066 1.16259 D225 -3.04681 0.00001 0.00002 -0.00064 -0.00062 -3.04743 D226 -1.00917 0.00000 0.00015 -0.00042 -0.00027 -1.00944 D227 -3.05969 -0.00002 0.00014 -0.00076 -0.00062 -3.06031 D228 -0.98656 0.00001 0.00003 -0.00062 -0.00058 -0.98715 D229 1.05108 0.00000 0.00016 -0.00040 -0.00024 1.05084 D230 -0.82517 -0.00002 0.00021 -0.00086 -0.00066 -0.82583 D231 1.34050 -0.00003 0.00021 -0.00100 -0.00079 1.33971 D232 -2.86435 -0.00002 0.00019 -0.00088 -0.00069 -2.86503 D233 -1.15810 0.00002 -0.00073 0.00111 0.00038 -1.15772 D234 0.91554 -0.00001 -0.00035 0.00071 0.00036 0.91590 D235 3.02040 -0.00002 -0.00045 0.00084 0.00039 3.02079 D236 3.04485 0.00003 -0.00080 0.00124 0.00044 3.04528 D237 -1.16470 0.00000 -0.00042 0.00084 0.00041 -1.16428 D238 0.94016 -0.00002 -0.00052 0.00097 0.00044 0.94061 D239 1.02547 0.00003 -0.00073 0.00094 0.00021 1.02569 D240 3.09912 0.00000 -0.00035 0.00054 0.00019 3.09931 D241 -1.07921 -0.00001 -0.00045 0.00067 0.00022 -1.07899 D242 0.99419 -0.00002 0.00019 -0.00115 -0.00096 0.99323 D243 -1.17089 -0.00005 0.00010 -0.00093 -0.00084 -1.17173 D244 3.06542 -0.00005 0.00033 -0.00122 -0.00089 3.06454 D245 3.10021 0.00000 -0.00037 0.00031 -0.00006 3.10015 D246 0.00900 -0.00002 -0.00016 -0.00101 -0.00117 0.00783 D247 1.06341 0.00000 -0.00066 -0.00045 -0.00111 1.06230 D248 -3.13504 0.00000 -0.00060 -0.00042 -0.00102 -3.13606 D249 -1.04626 0.00000 -0.00066 -0.00045 -0.00111 -1.04737 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.046929 0.001800 NO RMS Displacement 0.005817 0.001200 NO Predicted change in Energy=-1.079450D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 17:22:03 2014, MaxMem= 1048576000 cpu: 8.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.334280 -0.622797 2.005952 2 6 0 -4.571723 -0.762008 -0.098038 3 6 0 -5.740887 -0.169168 0.702748 4 6 0 -5.791144 -0.760934 2.112320 5 6 0 -4.438870 -0.613305 2.766722 6 1 0 -6.665596 -0.443387 0.175509 7 1 0 -6.546570 -0.205195 2.682310 8 1 0 -4.367321 -0.438335 3.833649 9 1 0 -4.779822 -1.779838 -0.424820 10 8 0 -3.334862 -0.797252 0.658187 11 8 0 -4.341699 0.104972 -1.177212 12 8 0 -5.609814 1.231577 0.836566 13 1 0 -5.415846 1.564208 -0.055419 14 8 0 -6.170640 -2.128960 1.941680 15 1 0 -6.272746 -2.532660 2.817553 16 6 0 -1.950606 -0.276048 2.481142 17 8 0 -1.510934 -0.683207 3.674510 18 8 0 -1.220234 0.424261 1.797769 19 6 0 -2.079436 -1.776667 4.423096 20 1 0 -2.647440 -2.450978 3.780445 21 1 0 -1.230923 -2.299636 4.866409 22 1 0 -2.719182 -1.383928 5.217331 23 6 0 -2.872295 0.700533 -3.005453 24 6 0 -1.363929 -0.653300 -1.748565 25 6 0 -2.087484 -1.994276 -1.981563 26 6 0 -3.410049 -1.711114 -2.722521 27 6 0 -3.963059 -0.299869 -2.509625 28 1 0 -3.023729 0.866175 -4.077077 29 1 0 -2.304385 -2.420797 -0.993362 30 1 0 -3.145053 -1.741053 -3.790772 31 1 0 -4.855868 -0.186768 -3.131457 32 1 0 -1.797967 -0.199361 -0.855870 33 8 0 -1.547477 0.213446 -2.871425 34 8 0 0.006038 -0.727744 -1.458524 35 8 0 -1.395398 -2.924589 -2.790399 36 1 0 -0.632253 -3.258598 -2.273667 37 8 0 -4.421410 -2.663843 -2.444817 38 1 0 -4.073944 -3.531638 -2.710523 39 6 0 -3.002635 2.060267 -2.300455 40 8 0 -4.126633 2.676962 -2.659447 41 8 0 -2.174038 2.526947 -1.539965 42 6 0 1.927079 0.106848 -2.634531 43 6 0 2.698712 -0.514815 -0.395569 44 6 0 2.969985 -1.855354 -1.082936 45 6 0 1.809048 -2.281393 -2.018361 46 6 0 0.954214 -1.078162 -2.482693 47 1 0 2.786571 -0.225278 -3.230404 48 1 0 3.083219 -2.600501 -0.281342 49 1 0 2.280562 -2.710504 -2.912275 50 1 0 0.447140 -1.294893 -3.422535 51 1 0 1.867388 -0.625287 0.310412 52 8 0 2.364216 0.523261 -1.338088 53 8 0 3.858863 -0.119710 0.273979 54 8 0 4.138290 -1.775584 -1.882337 55 1 0 4.826602 -1.355056 -1.337758 56 8 0 0.949078 -3.234849 -1.394398 57 1 0 1.442200 -4.063871 -1.284117 58 6 0 1.322508 1.276661 -3.402980 59 8 0 1.184080 2.400615 -2.666341 60 8 0 1.038220 1.185612 -4.571944 61 6 0 0.709957 3.553448 -3.403522 62 1 0 1.358093 3.740662 -4.261224 63 1 0 -0.312084 3.382188 -3.745670 64 1 0 0.751061 4.384434 -2.699607 65 6 0 4.886093 0.058867 2.433213 66 6 0 6.174037 1.962793 1.835132 67 6 0 5.054499 2.545481 0.952338 68 6 0 3.683230 2.030933 1.431107 69 6 0 3.704356 0.497918 1.566163 70 1 0 4.724895 0.450913 3.449688 71 1 0 5.219713 2.190084 -0.070670 72 1 0 3.465958 2.459846 2.415002 73 1 0 2.772865 0.143836 2.022164 74 1 0 7.153805 2.175838 1.396250 75 8 0 6.117769 0.550794 1.918782 76 8 0 6.032871 2.584600 3.097765 77 1 0 6.836506 2.420558 3.617020 78 8 0 5.133187 3.951971 0.908337 79 1 0 5.242811 4.250441 1.827951 80 8 0 2.621535 2.455822 0.580844 81 1 0 2.829565 2.144552 -0.321694 82 6 0 4.940753 -1.465978 2.547903 83 8 0 6.169814 -1.910908 2.806613 84 8 0 3.950727 -2.165482 2.462043 85 6 0 6.296707 -3.337799 2.982892 86 1 0 5.990283 -3.860164 2.073488 87 1 0 7.352561 -3.509053 3.188226 88 1 0 5.678269 -3.673326 3.818694 89 6 0 -4.369959 3.980702 -2.079789 90 1 0 -3.569822 4.669998 -2.357671 91 1 0 -5.321573 4.306791 -2.496355 92 1 0 -4.427046 3.905500 -0.991159 93 19 0 -0.005335 1.874033 -0.048015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760919 0.0356557 0.0326457 Leave Link 202 at Thu Oct 23 17:22:03 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.8572018257 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= 93 NActive= 93 NUniq= 93 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 Oct 23 17:22:03 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 819 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 17:22:10 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 17:22:10 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000363 -0.000605 -0.000157 Rot= 1.000000 -0.000070 0.000001 -0.000037 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87217357171 Leave Link 401 at Thu Oct 23 17:22:51 2014, MaxMem= 1048576000 cpu: 326.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10130844032 DIIS: error= 2.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10130844032 IErMin= 1 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 2.16D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=2.81D-03 OVMax= 3.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.01D-05 CP: 1.00D+00 E= -3496.10172625245 Delta-E= -0.000417812127 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10172625245 IErMin= 2 ErrMin= 3.34D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-06 BMatP= 2.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.106D+01 Coeff: -0.581D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=5.40D-04 DE=-4.18D-04 OVMax= 1.36D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.75D-06 CP: 1.00D+00 1.06D+00 E= -3496.10172459330 Delta-E= 0.000001659153 Rises=F Damp=F DIIS: error= 5.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10172625245 IErMin= 2 ErrMin= 3.34D-05 ErrMax= 5.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 5.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-01 0.666D+00 0.386D+00 Coeff: -0.520D-01 0.666D+00 0.386D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=4.94D-04 DE= 1.66D-06 OVMax= 1.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.08D+00 4.72D-01 E= -3496.10173288834 Delta-E= -0.000008295039 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10173288834 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 5.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.209D+00 0.193D+00 0.616D+00 Coeff: -0.180D-01 0.209D+00 0.193D+00 0.616D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=1.56D-04 DE=-8.30D-06 OVMax= 3.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.00D-07 CP: 1.00D+00 1.08D+00 4.92D-01 6.96D-01 E= -3496.10173314901 Delta-E= -0.000000260676 Rises=F Damp=F DIIS: error= 5.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10173314901 IErMin= 5 ErrMin= 5.94D-06 ErrMax= 5.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 4.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02 0.659D-01 0.824D-01 0.391D+00 0.466D+00 Coeff: -0.606D-02 0.659D-01 0.824D-01 0.391D+00 0.466D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=5.92D-05 DE=-2.61D-07 OVMax= 1.14D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.08D+00 4.95D-01 7.80D-01 6.30D-01 E= -3496.10173323262 Delta-E= -0.000000083603 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10173323262 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-03 0.739D-02 0.189D-01 0.125D+00 0.238D+00 0.612D+00 Coeff: -0.915D-03 0.739D-02 0.189D-01 0.125D+00 0.238D+00 0.612D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=9.64D-06 DE=-8.36D-08 OVMax= 1.70D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.71D-08 CP: 1.00D+00 1.08D+00 5.01D-01 7.90D-01 6.68D-01 CP: 6.67D-01 E= -3496.10173323588 Delta-E= -0.000000003265 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10173323588 IErMin= 7 ErrMin= 9.34D-07 ErrMax= 9.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 5.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.339D-02 0.238D-02 0.344D-01 0.964D-01 0.383D+00 Coeff-Com: 0.487D+00 Coeff: 0.115D-03-0.339D-02 0.238D-02 0.344D-01 0.964D-01 0.383D+00 Coeff: 0.487D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=6.86D-06 DE=-3.27D-09 OVMax= 9.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.08D+00 5.01D-01 7.93D-01 6.76D-01 CP: 7.17D-01 5.72D-01 E= -3496.10173323743 Delta-E= -0.000000001552 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10173323743 IErMin= 8 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.362D-02-0.167D-02 0.209D-02 0.240D-01 0.152D+00 Coeff-Com: 0.314D+00 0.513D+00 Coeff: 0.227D-03-0.362D-02-0.167D-02 0.209D-02 0.240D-01 0.152D+00 Coeff: 0.314D+00 0.513D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.97D-06 DE=-1.55D-09 OVMax= 2.93D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.59D-09 CP: 1.00D+00 1.08D+00 5.01D-01 7.93D-01 6.79D-01 CP: 7.33D-01 6.40D-01 6.43D-01 E= -3496.10173323725 Delta-E= 0.000000000182 Rises=F Damp=F DIIS: error= 4.54D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.10173323743 IErMin= 9 ErrMin= 4.54D-08 ErrMax= 4.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-12 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.146D-02-0.102D-02-0.196D-02 0.326D-02 0.419D-01 Coeff-Com: 0.113D+00 0.257D+00 0.589D+00 Coeff: 0.100D-03-0.146D-02-0.102D-02-0.196D-02 0.326D-02 0.419D-01 Coeff: 0.113D+00 0.257D+00 0.589D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=3.45D-07 DE= 1.82D-10 OVMax= 4.53D-07 SCF Done: E(RB3LYP) = -3496.10173324 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0075 KE= 3.470066612381D+03 PE=-2.672813877305D+04 EE= 1.048411322560D+04 Leave Link 502 at Thu Oct 23 17:31:13 2014, MaxMem= 1048576000 cpu: 4002.7 (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 Oct 23 17:31:14 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 17:31:14 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 17:34:24 2014, MaxMem= 1048576000 cpu: 1517.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.78919585D-01-3.29093788D-01 1.74494924D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043678 0.000167653 -0.000227398 2 6 -0.000162910 0.000341188 0.000038499 3 6 -0.000110608 -0.000035005 -0.000014676 4 6 -0.000023572 0.000028166 0.000013632 5 6 0.000020929 0.000026730 0.000052257 6 1 0.000021515 -0.000001597 -0.000037948 7 1 -0.000003607 -0.000019257 0.000003373 8 1 0.000009056 0.000020310 0.000033830 9 1 0.000087445 -0.000006106 0.000066358 10 8 -0.000014976 -0.000227694 0.000132132 11 8 0.000265956 -0.000145821 -0.000213228 12 8 0.000063349 -0.000021746 0.000067476 13 1 -0.000068832 -0.000035187 0.000019771 14 8 0.000013020 -0.000008765 0.000006316 15 1 -0.000010380 0.000013931 -0.000008171 16 6 0.000089142 -0.000282582 0.000061714 17 8 -0.000024223 0.000149934 -0.000103403 18 8 -0.000081092 0.000154046 -0.000006901 19 6 -0.000049922 -0.000068719 0.000039531 20 1 0.000024294 0.000002298 0.000014139 21 1 -0.000002519 -0.000012160 0.000028394 22 1 0.000001850 0.000015162 -0.000041003 23 6 -0.000116148 0.000194505 -0.000146693 24 6 -0.000324474 0.000128296 -0.000442349 25 6 -0.000194300 0.000016350 0.000236345 26 6 -0.000022776 0.000030024 -0.000087434 27 6 -0.000029399 -0.000070434 0.000297546 28 1 0.000026259 0.000045325 0.000027763 29 1 0.000044849 0.000047109 -0.000007594 30 1 0.000063236 0.000015107 0.000007405 31 1 -0.000004235 -0.000051115 -0.000049792 32 1 -0.000019651 -0.000144184 0.000086844 33 8 0.000078531 -0.000155422 0.000190660 34 8 0.000381408 0.000232049 -0.000026612 35 8 0.000189578 -0.000028764 -0.000275783 36 1 -0.000036432 -0.000008479 0.000043622 37 8 -0.000040318 0.000019864 -0.000060331 38 1 0.000021002 -0.000016595 0.000044562 39 6 0.000187281 -0.000038759 0.000168886 40 8 -0.000156312 0.000055893 -0.000060575 41 8 -0.000102857 0.000029569 -0.000196185 42 6 0.000050684 0.000090551 0.000232568 43 6 -0.000235680 -0.000137877 -0.000031993 44 6 -0.000076098 -0.000026621 0.000047483 45 6 -0.000021768 0.000078566 -0.000188823 46 6 -0.000013920 -0.000252525 0.000118618 47 1 -0.000077741 -0.000057437 0.000023105 48 1 0.000006395 -0.000012100 -0.000023826 49 1 0.000045743 0.000001352 0.000054224 50 1 0.000014251 0.000029565 -0.000025831 51 1 -0.000017824 0.000040805 -0.000008149 52 8 0.000077156 -0.000090070 -0.000120811 53 8 0.000069040 0.000053470 0.000005277 54 8 -0.000001793 0.000010429 -0.000012243 55 1 0.000008318 -0.000001674 -0.000004210 56 8 -0.000007639 -0.000131870 0.000269197 57 1 0.000039227 0.000012083 -0.000101129 58 6 0.000166940 -0.000096206 -0.000120676 59 8 -0.000156108 0.000069504 0.000001619 60 8 -0.000054574 0.000054140 0.000078654 61 6 0.000012769 0.000073670 -0.000066166 62 1 -0.000003357 -0.000030148 -0.000002237 63 1 -0.000008792 -0.000003661 0.000026000 64 1 0.000015278 0.000020030 -0.000011186 65 6 0.000087305 -0.000065423 -0.000056550 66 6 0.000035210 0.000041251 0.000045409 67 6 0.000001428 -0.000053542 -0.000011497 68 6 0.000059592 0.000027933 0.000135820 69 6 -0.000078284 0.000021352 0.000017137 70 1 -0.000039031 -0.000001487 0.000021697 71 1 0.000000886 0.000013899 0.000014161 72 1 0.000009185 0.000058729 -0.000007750 73 1 0.000047517 -0.000029117 0.000020667 74 1 -0.000009088 0.000021470 0.000008051 75 8 -0.000085828 -0.000062628 0.000003581 76 8 0.000014726 -0.000005710 -0.000041162 77 1 -0.000005395 -0.000001149 0.000000192 78 8 0.000045091 0.000023949 0.000002402 79 1 -0.000028886 0.000014047 -0.000001926 80 8 0.000018352 -0.000064441 -0.000078660 81 1 -0.000023554 0.000090789 -0.000029113 82 6 0.000161354 0.000087619 -0.000062765 83 8 -0.000089259 -0.000056326 0.000003150 84 8 -0.000074944 -0.000056493 0.000045185 85 6 0.000008428 0.000112066 -0.000008465 86 1 -0.000000182 -0.000005532 0.000002518 87 1 0.000000896 -0.000003805 0.000006500 88 1 -0.000006323 -0.000008593 0.000008448 89 6 0.000031270 -0.000098716 0.000002935 90 1 -0.000003763 0.000017284 -0.000000852 91 1 -0.000002107 -0.000000087 -0.000016867 92 1 0.000014532 -0.000001249 0.000001621 93 19 0.000047534 -0.000065181 0.000161696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442349 RMS 0.000096037 Leave Link 716 at Thu Oct 23 17:34:24 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 0.000611359 RMS 0.000079423 Search for a local minimum. Step number 45 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79423D-04 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 39 40 41 42 43 44 45 DE= -1.17D-05 DEPred=-1.08D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 6.0000D-01 2.3141D-01 Trust test= 1.09D+00 RLast= 7.71D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 0 1 0 1 0 0 0 0 -1 0 0 -1 1 1 1 ITU= 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00070 0.00248 0.00266 0.00362 0.00398 Eigenvalues --- 0.00457 0.00465 0.00510 0.00553 0.00623 Eigenvalues --- 0.00746 0.00961 0.01027 0.01153 0.01196 Eigenvalues --- 0.01285 0.01324 0.01376 0.01432 0.01494 Eigenvalues --- 0.01510 0.01513 0.01526 0.01556 0.01560 Eigenvalues --- 0.01581 0.01610 0.01669 0.01705 0.01718 Eigenvalues --- 0.01740 0.01982 0.02040 0.02108 0.02180 Eigenvalues --- 0.02220 0.02230 0.02268 0.02723 0.02736 Eigenvalues --- 0.03145 0.03258 0.03341 0.03494 0.03552 Eigenvalues --- 0.03671 0.03801 0.03870 0.04158 0.04312 Eigenvalues --- 0.04447 0.04453 0.04516 0.04548 0.04635 Eigenvalues --- 0.04718 0.04805 0.04901 0.04913 0.04975 Eigenvalues --- 0.05021 0.05065 0.05157 0.05207 0.05295 Eigenvalues --- 0.05401 0.05473 0.05540 0.05629 0.05681 Eigenvalues --- 0.05827 0.05959 0.06086 0.06225 0.06375 Eigenvalues --- 0.06405 0.06552 0.06658 0.06741 0.06867 Eigenvalues --- 0.07049 0.07076 0.07116 0.07188 0.07201 Eigenvalues --- 0.07265 0.07431 0.07482 0.07689 0.07847 Eigenvalues --- 0.07900 0.08150 0.08395 0.08662 0.09196 Eigenvalues --- 0.09673 0.09706 0.09899 0.10119 0.10280 Eigenvalues --- 0.10333 0.10347 0.10392 0.10743 0.10787 Eigenvalues --- 0.10794 0.10815 0.10858 0.11281 0.11491 Eigenvalues --- 0.12139 0.12186 0.12954 0.13574 0.14510 Eigenvalues --- 0.14821 0.15166 0.15663 0.15738 0.15862 Eigenvalues --- 0.15894 0.15975 0.15982 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16010 Eigenvalues --- 0.16013 0.16014 0.16020 0.16031 0.16048 Eigenvalues --- 0.16117 0.16167 0.16441 0.16752 0.16954 Eigenvalues --- 0.17126 0.17372 0.17496 0.18029 0.18526 Eigenvalues --- 0.18686 0.18936 0.19477 0.19645 0.19682 Eigenvalues --- 0.19826 0.20141 0.20353 0.20574 0.21186 Eigenvalues --- 0.21404 0.23172 0.23374 0.23598 0.23993 Eigenvalues --- 0.24395 0.24433 0.24852 0.24938 0.24985 Eigenvalues --- 0.25008 0.25020 0.25077 0.25203 0.25296 Eigenvalues --- 0.25508 0.25808 0.25957 0.26109 0.26143 Eigenvalues --- 0.26177 0.26367 0.26591 0.27086 0.27170 Eigenvalues --- 0.27450 0.27580 0.28290 0.28984 0.29429 Eigenvalues --- 0.29742 0.30482 0.30657 0.30973 0.31156 Eigenvalues --- 0.31254 0.31473 0.31512 0.31594 0.31611 Eigenvalues --- 0.31647 0.31701 0.31738 0.31842 0.31915 Eigenvalues --- 0.31923 0.31948 0.31960 0.32097 0.32230 Eigenvalues --- 0.32752 0.33304 0.33509 0.33760 0.33993 Eigenvalues --- 0.34213 0.34226 0.34227 0.34238 0.34241 Eigenvalues --- 0.34287 0.34340 0.34419 0.34453 0.34464 Eigenvalues --- 0.35058 0.37874 0.38659 0.39090 0.39604 Eigenvalues --- 0.39936 0.40475 0.40781 0.41698 0.42162 Eigenvalues --- 0.42694 0.42948 0.43061 0.43137 0.43296 Eigenvalues --- 0.43339 0.43703 0.43806 0.44159 0.44328 Eigenvalues --- 0.44403 0.44668 0.45238 0.45702 0.45767 Eigenvalues --- 0.46646 0.47027 0.49493 0.51005 0.51380 Eigenvalues --- 0.52761 0.53060 0.53544 0.54883 0.55863 Eigenvalues --- 0.56511 0.57613 0.57821 0.58047 0.58062 Eigenvalues --- 0.58084 0.58128 0.58177 0.65537 0.68355 Eigenvalues --- 0.77221 0.81987 0.96368 0.97729 0.98757 Eigenvalues --- 0.99425 2.49046 5.13236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-4.57756944D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.33D-05 SmlDif= 1.00D-05 RMS Error= 0.1770672204D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.89372 0.57573 -0.51263 -0.09230 0.13547 Iteration 1 RMS(Cart)= 0.00593193 RMS(Int)= 0.00001231 Iteration 2 RMS(Cart)= 0.00004901 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 ITry= 1 IFail=0 DXMaxC= 3.68D-02 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 2.53462 0.00005 -0.00002 0.00003 0.00002 2.53464 R2 2.56815 -0.00015 -0.00002 -0.00021 -0.00023 2.56793 R3 2.84125 -0.00005 0.00008 -0.00005 0.00003 2.84128 R4 2.90284 0.00007 0.00038 0.00025 0.00063 2.90347 R5 2.05804 -0.00003 -0.00006 -0.00018 -0.00024 2.05780 R6 2.74039 -0.00003 0.00005 0.00019 0.00023 2.74062 R7 2.65181 0.00004 0.00023 0.00031 0.00054 2.65234 R8 2.89048 0.00003 0.00000 0.00010 0.00010 2.89059 R9 2.07721 0.00000 0.00006 0.00003 0.00009 2.07729 R10 2.67059 -0.00005 -0.00003 -0.00005 -0.00008 2.67051 R11 2.85260 0.00005 -0.00006 0.00005 0.00000 2.85260 R12 2.07389 -0.00001 0.00002 -0.00003 -0.00001 2.07388 R13 2.70213 0.00000 -0.00011 -0.00007 -0.00018 2.70195 R14 2.04760 0.00004 0.00006 -0.00002 0.00004 2.04764 R15 2.72710 -0.00007 0.00013 -0.00025 -0.00012 2.72697 R16 1.83596 -0.00005 -0.00002 0.00001 -0.00001 1.83595 R17 1.83270 -0.00001 -0.00003 -0.00001 -0.00004 1.83265 R18 2.52349 -0.00009 -0.00014 -0.00012 -0.00026 2.52322 R19 2.30738 0.00004 0.00005 0.00001 0.00007 2.30745 R20 2.72490 0.00008 0.00002 0.00016 0.00019 2.72508 R21 2.06173 -0.00002 0.00003 0.00000 0.00004 2.06176 R22 2.06145 0.00002 -0.00004 0.00001 -0.00003 2.06142 R23 2.06519 -0.00003 -0.00001 -0.00009 -0.00010 2.06510 R24 2.94968 0.00008 -0.00024 0.00011 -0.00013 2.94954 R25 2.06901 -0.00002 0.00005 -0.00004 0.00001 2.06902 R26 2.67939 0.00022 -0.00003 0.00012 0.00009 2.67948 R27 2.90483 -0.00006 -0.00005 -0.00009 -0.00014 2.90469 R28 2.91290 -0.00011 -0.00006 -0.00013 -0.00019 2.91271 R29 2.06262 0.00011 0.00007 0.00014 0.00021 2.06283 R30 2.70287 -0.00003 0.00005 -0.00034 -0.00029 2.70258 R31 2.64998 0.00028 -0.00012 0.00033 0.00020 2.65019 R32 2.91433 -0.00012 0.00009 -0.00006 0.00004 2.91437 R33 2.07484 -0.00003 0.00003 -0.00014 -0.00011 2.07472 R34 2.67159 0.00023 -0.00010 0.00052 0.00042 2.67202 R35 2.89243 -0.00005 0.00004 -0.00008 -0.00005 2.89238 R36 2.08066 0.00001 0.00008 0.00004 0.00012 2.08078 R37 2.67759 0.00001 0.00006 0.00005 0.00010 2.67769 R38 2.06714 0.00003 0.00004 0.00010 0.00014 2.06728 R39 5.39983 0.00003 -0.00141 0.00243 0.00102 5.40085 R40 2.71934 -0.00012 0.00017 -0.00009 0.00007 2.71941 R41 1.85248 0.00000 -0.00003 0.00001 -0.00002 1.85245 R42 1.83644 0.00001 -0.00003 0.00002 -0.00001 1.83643 R43 2.51593 0.00011 0.00009 0.00032 0.00041 2.51634 R44 2.30105 -0.00018 -0.00001 -0.00013 -0.00013 2.30092 R45 2.73518 -0.00008 0.00001 -0.00012 -0.00012 2.73506 R46 2.91151 0.00000 0.00007 0.00002 0.00009 2.91160 R47 2.07362 -0.00006 0.00000 -0.00012 -0.00012 2.07350 R48 2.70254 -0.00012 0.00010 -0.00021 -0.00011 2.70244 R49 2.88112 0.00013 0.00000 -0.00003 -0.00003 2.88109 R50 2.89264 -0.00001 0.00013 0.00011 0.00024 2.89289 R51 2.07157 0.00000 -0.00001 -0.00005 -0.00005 2.07152 R52 2.72398 -0.00003 0.00018 0.00007 0.00025 2.72423 R53 2.63910 0.00015 -0.00005 0.00013 0.00008 2.63918 R54 2.93017 -0.00010 -0.00001 -0.00006 -0.00008 2.93010 R55 2.07923 -0.00001 0.00004 -0.00005 -0.00001 2.07922 R56 2.67938 0.00002 -0.00006 0.00007 0.00001 2.67939 R57 2.92396 0.00002 0.00005 -0.00013 -0.00008 2.92388 R58 2.07487 -0.00002 0.00006 -0.00002 0.00003 2.07490 R59 2.69772 0.00013 -0.00013 0.00021 0.00009 2.69780 R60 2.05919 0.00001 0.00000 -0.00003 -0.00003 2.05916 R61 2.72217 0.00003 0.00005 -0.00011 -0.00006 2.72212 R62 1.83914 0.00000 -0.00003 0.00000 -0.00003 1.83911 R63 1.83470 0.00000 -0.00002 0.00000 -0.00002 1.83468 R64 2.55293 0.00011 0.00002 0.00016 0.00018 2.55311 R65 2.27991 -0.00007 -0.00001 -0.00001 -0.00002 2.27989 R66 2.73668 0.00007 -0.00005 0.00010 0.00005 2.73673 R67 2.06212 -0.00001 0.00003 0.00003 0.00006 2.06219 R68 2.06228 0.00000 -0.00003 -0.00008 -0.00011 2.06217 R69 2.05948 0.00001 -0.00001 0.00000 -0.00001 2.05946 R70 2.89137 0.00000 0.00026 0.00004 0.00030 2.89166 R71 2.08119 0.00002 -0.00001 0.00006 0.00005 2.08124 R72 2.68824 -0.00006 -0.00004 -0.00008 -0.00011 2.68812 R73 2.89152 -0.00006 0.00003 -0.00013 -0.00010 2.89142 R74 2.91056 -0.00002 0.00002 -0.00004 -0.00002 2.91054 R75 2.06832 -0.00001 0.00004 -0.00001 0.00003 2.06835 R76 2.67508 0.00003 -0.00008 0.00007 -0.00001 2.67508 R77 2.67302 -0.00004 0.00003 -0.00009 -0.00006 2.67296 R78 2.91187 0.00003 0.00004 0.00000 0.00004 2.91191 R79 2.07022 -0.00002 0.00004 0.00000 0.00004 2.07025 R80 2.66334 0.00004 -0.00003 0.00003 0.00000 2.66333 R81 2.90847 0.00012 -0.00003 0.00002 0.00000 2.90847 R82 2.06942 0.00001 0.00003 0.00001 0.00004 2.06946 R83 2.69289 0.00008 -0.00020 0.00010 -0.00010 2.69280 R84 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-1.72015 D163 0.32145 0.00000 -0.00040 -0.00063 -0.00103 0.32042 D164 2.42893 -0.00007 -0.00064 -0.00098 -0.00162 2.42731 D165 0.82751 0.00000 0.00017 0.00036 0.00053 0.82804 D166 2.96522 0.00002 0.00009 0.00060 0.00069 2.96591 D167 -1.23453 -0.00002 0.00011 0.00051 0.00061 -1.23392 D168 -1.41793 -0.00005 0.00093 -0.00009 0.00084 -1.41709 D169 0.60385 0.00000 0.00074 0.00000 0.00074 0.60460 D170 2.71743 -0.00003 0.00075 -0.00030 0.00045 2.71789 D171 2.83679 -0.00002 0.00126 0.00010 0.00135 2.83814 D172 -1.42462 0.00004 0.00107 0.00019 0.00126 -1.42336 D173 0.68897 0.00000 0.00108 -0.00012 0.00097 0.68993 D174 0.74861 -0.00010 0.00131 -0.00009 0.00122 0.74984 D175 2.77039 -0.00004 0.00112 0.00001 0.00113 2.77152 D176 -1.39921 -0.00008 0.00114 -0.00030 0.00084 -1.39837 D177 -1.18642 -0.00002 -0.00017 -0.00232 -0.00249 -1.18891 D178 2.92371 0.00000 -0.00034 -0.00251 -0.00285 2.92086 D179 0.87343 -0.00011 -0.00041 -0.00277 -0.00317 0.87025 D180 2.53061 -0.00010 -0.00047 0.00011 -0.00036 2.53025 D181 -1.65107 -0.00014 -0.00023 -0.00009 -0.00031 -1.65139 D182 0.46673 -0.00003 -0.00033 0.00015 -0.00017 0.46656 D183 3.06099 0.00000 0.00029 0.00044 0.00073 3.06172 D184 -0.04627 -0.00004 0.00055 0.00047 0.00102 -0.04525 D185 -0.95948 0.00005 -0.00458 -0.00485 -0.00942 -0.96890 D186 1.15059 0.00004 -0.00463 -0.00487 -0.00951 1.14109 D187 -3.04438 0.00004 -0.00442 -0.00465 -0.00906 -3.05344 D188 -3.05082 0.00004 0.00063 -0.00004 0.00059 -3.05023 D189 1.12839 0.00002 0.00028 0.00055 0.00083 1.12922 D190 -0.98837 -0.00002 0.00045 0.00013 0.00058 -0.98778 D191 1.12930 0.00003 0.00070 -0.00005 0.00065 1.12995 D192 -0.97467 0.00000 0.00035 0.00054 0.00089 -0.97379 D193 -3.09143 -0.00003 0.00052 0.00012 0.00064 -3.09079 D194 -1.01289 0.00004 0.00059 -0.00020 0.00039 -1.01250 D195 -3.11686 0.00002 0.00023 0.00039 0.00063 -3.11623 D196 1.04957 -0.00002 0.00041 -0.00003 0.00038 1.04995 D197 1.03563 0.00003 -0.00007 0.00001 -0.00006 1.03556 D198 -1.04897 0.00002 -0.00015 0.00014 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-0.00048 -0.00056 -3.10940 D217 1.06515 0.00000 0.00001 -0.00059 -0.00058 1.06457 D218 -2.89990 0.00000 0.00027 -0.00011 0.00016 -2.89974 D219 -0.80884 -0.00001 0.00031 -0.00005 0.00025 -0.80859 D220 1.23361 0.00001 0.00019 0.00016 0.00034 1.23396 D221 -0.88754 0.00000 0.00029 -0.00003 0.00026 -0.88728 D222 1.18562 0.00001 0.00027 0.00036 0.00063 1.18625 D223 -3.05957 -0.00002 0.00026 0.00036 0.00062 -3.05895 D224 1.16259 0.00000 0.00028 -0.00009 0.00020 1.16279 D225 -3.04743 0.00001 0.00026 0.00030 0.00057 -3.04686 D226 -1.00944 -0.00002 0.00025 0.00030 0.00056 -1.00888 D227 -3.06031 0.00000 0.00024 -0.00014 0.00010 -3.06021 D228 -0.98715 0.00001 0.00022 0.00025 0.00047 -0.98668 D229 1.05084 -0.00002 0.00021 0.00025 0.00046 1.05130 D230 -0.82583 -0.00003 -0.00006 -0.00074 -0.00080 -0.82663 D231 1.33971 -0.00001 0.00002 -0.00067 -0.00065 1.33907 D232 -2.86503 -0.00001 -0.00002 -0.00066 -0.00069 -2.86572 D233 -1.15772 0.00004 -0.00084 -0.00009 -0.00093 -1.15865 D234 0.91590 -0.00003 -0.00051 -0.00051 -0.00102 0.91489 D235 3.02079 -0.00003 -0.00070 -0.00030 -0.00100 3.01980 D236 3.04528 0.00004 -0.00097 -0.00014 -0.00111 3.04417 D237 -1.16428 -0.00002 -0.00064 -0.00056 -0.00120 -1.16548 D238 0.94061 -0.00003 -0.00083 -0.00035 -0.00118 0.93942 D239 1.02569 0.00001 -0.00092 -0.00021 -0.00112 1.02456 D240 3.09931 -0.00005 -0.00059 -0.00062 -0.00121 3.09809 D241 -1.07899 -0.00006 -0.00077 -0.00042 -0.00119 -1.08018 D242 0.99323 -0.00003 -0.00036 -0.00114 -0.00150 0.99173 D243 -1.17173 -0.00002 -0.00045 -0.00100 -0.00145 -1.17318 D244 3.06454 -0.00007 -0.00030 -0.00128 -0.00158 3.06296 D245 3.10015 -0.00001 0.00055 -0.00075 -0.00020 3.09995 D246 0.00783 0.00002 -0.00084 0.00060 -0.00025 0.00758 D247 1.06230 0.00000 -0.00026 -0.00026 -0.00052 1.06177 D248 -3.13606 0.00000 -0.00024 -0.00024 -0.00049 -3.13655 D249 -1.04737 0.00000 -0.00028 -0.00025 -0.00053 -1.04790 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.036767 0.001800 NO RMS Displacement 0.005917 0.001200 NO Predicted change in Energy=-7.482516D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 17:34:25 2014, MaxMem= 1048576000 cpu: 7.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339295 -0.624325 2.005743 2 6 0 -4.574417 -0.767214 -0.099480 3 6 0 -5.744251 -0.173090 0.700012 4 6 0 -5.795459 -0.762443 2.110620 5 6 0 -4.444219 -0.609636 2.765969 6 1 0 -6.668496 -0.448221 0.172340 7 1 0 -6.553252 -0.207725 2.678454 8 1 0 -4.373514 -0.425949 3.831506 9 1 0 -4.784720 -1.783385 -0.429565 10 8 0 -3.339426 -0.810225 0.659630 11 8 0 -4.339484 0.102188 -1.176014 12 8 0 -5.613867 1.227853 0.831968 13 1 0 -5.419488 1.559114 -0.060433 14 8 0 -6.170952 -2.131686 1.941716 15 1 0 -6.269529 -2.535152 2.818076 16 6 0 -1.956691 -0.272125 2.480089 17 8 0 -1.517761 -0.671727 3.676124 18 8 0 -1.227421 0.426704 1.793968 19 6 0 -2.086386 -1.761395 4.430315 20 1 0 -2.653424 -2.439458 3.790736 21 1 0 -1.237965 -2.281403 4.877233 22 1 0 -2.727049 -1.364472 5.221656 23 6 0 -2.872421 0.702135 -3.003540 24 6 0 -1.363270 -0.652804 -1.748326 25 6 0 -2.084764 -1.994106 -1.985138 26 6 0 -3.407295 -1.710450 -2.726008 27 6 0 -3.961842 -0.300413 -2.509318 28 1 0 -3.023587 0.868869 -4.075037 29 1 0 -2.301354 -2.423769 -0.998297 30 1 0 -3.141330 -1.736954 -3.794175 31 1 0 -4.854938 -0.187268 -3.130864 32 1 0 -1.798767 -0.202068 -0.854581 33 8 0 -1.547090 0.216445 -2.869009 34 8 0 0.006795 -0.726275 -1.457984 35 8 0 -1.390887 -2.921231 -2.796486 36 1 0 -0.629438 -3.257497 -2.278742 37 8 0 -4.417914 -2.665302 -2.452656 38 1 0 -4.068342 -3.532038 -2.719040 39 6 0 -3.004770 2.060707 -2.296839 40 8 0 -4.132519 2.673866 -2.650889 41 8 0 -2.173513 2.531013 -1.541617 42 6 0 1.928437 0.106788 -2.633693 43 6 0 2.699342 -0.514278 -0.394373 44 6 0 2.969923 -1.855422 -1.081117 45 6 0 1.809545 -2.281260 -2.017257 46 6 0 0.955083 -1.077863 -2.481704 47 1 0 2.787824 -0.226094 -3.229178 48 1 0 3.082193 -2.600361 -0.279203 49 1 0 2.281939 -2.709831 -2.910985 50 1 0 0.448063 -1.294258 -3.421634 51 1 0 1.868430 -0.623608 0.312228 52 8 0 2.365187 0.523687 -1.337337 53 8 0 3.860334 -0.119636 0.274076 54 8 0 4.138763 -1.776481 -1.879829 55 1 0 4.827137 -1.356661 -1.334811 56 8 0 0.949939 -3.235757 -1.394280 57 1 0 1.443003 -4.065162 -1.286743 58 6 0 1.324126 1.276098 -3.403075 59 8 0 1.184393 2.400517 -2.667214 60 8 0 1.041250 1.184600 -4.572335 61 6 0 0.709537 3.552175 -3.405808 62 1 0 1.363551 3.744764 -4.257881 63 1 0 -0.308650 3.375946 -3.756626 64 1 0 0.740567 4.381994 -2.700012 65 6 0 4.889848 0.057384 2.432437 66 6 0 6.177773 1.961524 1.835453 67 6 0 5.058230 2.544919 0.953147 68 6 0 3.686864 2.030531 1.431879 69 6 0 3.707372 0.497485 1.566652 70 1 0 4.729438 0.448581 3.449390 71 1 0 5.223224 2.189905 -0.070049 72 1 0 3.469628 2.459587 2.415742 73 1 0 2.776293 0.143593 2.023523 74 1 0 7.157555 2.174968 1.396756 75 8 0 6.121302 0.549458 1.917781 76 8 0 6.036684 2.582055 3.098686 77 1 0 6.840377 2.417689 3.617717 78 8 0 5.137310 3.951399 0.909588 79 1 0 5.246503 4.249642 1.829310 80 8 0 2.625364 2.455490 0.581493 81 1 0 2.834144 2.145343 -0.321162 82 6 0 4.944132 -1.467513 2.545900 83 8 0 6.173461 -1.913404 2.801672 84 8 0 3.953494 -2.166344 2.461543 85 6 0 6.299831 -3.340366 2.976834 86 1 0 5.990623 -3.862186 2.068048 87 1 0 7.356109 -3.512540 3.179273 88 1 0 5.683431 -3.675977 3.814132 89 6 0 -4.376824 3.977037 -2.070518 90 1 0 -3.579090 4.668119 -2.350882 91 1 0 -5.330480 4.300973 -2.484100 92 1 0 -4.430319 3.901798 -0.981700 93 19 0 -0.005947 1.871984 -0.046928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761029 0.0356225 0.0326266 Leave Link 202 at Thu Oct 23 17:34:25 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9276.6346306542 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= 93 NActive= 93 NUniq= 93 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 Oct 23 17:34:25 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 819 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 17:34:31 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 17:34:32 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000170 -0.000560 -0.000135 Rot= 1.000000 -0.000058 0.000017 -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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87212930788 Leave Link 401 at Thu Oct 23 17:35:13 2014, MaxMem= 1048576000 cpu: 326.0 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10151714636 DIIS: error= 1.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10151714636 IErMin= 1 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=2.00D-03 OVMax= 2.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 E= -3496.10173607021 Delta-E= -0.000218923851 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10173607021 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 1.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.105D+01 Coeff: -0.548D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=4.01D-04 DE=-2.19D-04 OVMax= 5.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.59D-06 CP: 1.00D+00 1.07D+00 E= -3496.10173477755 Delta-E= 0.000001292661 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10173607021 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-06 BMatP= 2.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-01 0.676D+00 0.376D+00 Coeff: -0.520D-01 0.676D+00 0.376D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=3.19D-04 DE= 1.29D-06 OVMax= 4.96D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.08D+00 4.68D-01 E= -3496.10173977514 Delta-E= -0.000004997595 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10173977514 IErMin= 4 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 2.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.213D+00 0.192D+00 0.614D+00 Coeff: -0.181D-01 0.213D+00 0.192D+00 0.614D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=6.93D-05 DE=-5.00D-06 OVMax= 1.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.20D-07 CP: 1.00D+00 1.09D+00 4.88D-01 7.57D-01 E= -3496.10173992787 Delta-E= -0.000000152730 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10173992787 IErMin= 5 ErrMin= 4.11D-06 ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-02 0.649D-01 0.820D-01 0.387D+00 0.473D+00 Coeff: -0.599D-02 0.649D-01 0.820D-01 0.387D+00 0.473D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=2.52D-05 DE=-1.53D-07 OVMax= 3.36D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.09D+00 5.00D-01 8.16D-01 6.33D-01 E= -3496.10173997189 Delta-E= -0.000000044020 Rises=F Damp=F DIIS: error= 9.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10173997189 IErMin= 6 ErrMin= 9.60D-07 ErrMax= 9.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 5.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-03 0.179D-02 0.134D-01 0.991D-01 0.212D+00 0.674D+00 Coeff: -0.494D-03 0.179D-02 0.134D-01 0.991D-01 0.212D+00 0.674D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.64D-08 MaxDP=8.32D-06 DE=-4.40D-08 OVMax= 1.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 1.09D+00 5.04D-01 8.34D-01 6.75D-01 CP: 7.41D-01 E= -3496.10173997365 Delta-E= -0.000000001761 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10173997365 IErMin= 7 ErrMin= 5.75D-07 ErrMax= 5.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-03-0.678D-02-0.115D-02 0.178D-01 0.789D-01 0.425D+00 Coeff-Com: 0.485D+00 Coeff: 0.378D-03-0.678D-02-0.115D-02 0.178D-01 0.789D-01 0.425D+00 Coeff: 0.485D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=4.49D-06 DE=-1.76D-09 OVMax= 7.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.09D+00 5.04D-01 8.37D-01 6.86D-01 CP: 7.96D-01 5.64D-01 E= -3496.10173997393 Delta-E= -0.000000000273 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10173997393 IErMin= 8 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-11 BMatP= 7.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.451D-02-0.242D-02-0.127D-02 0.229D-01 0.182D+00 Coeff-Com: 0.298D+00 0.504D+00 Coeff: 0.295D-03-0.451D-02-0.242D-02-0.127D-02 0.229D-01 0.182D+00 Coeff: 0.298D+00 0.504D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.54D-06 DE=-2.73D-10 OVMax= 2.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.99D-09 CP: 1.00D+00 1.09D+00 5.04D-01 8.38D-01 6.90D-01 CP: 8.13D-01 6.34D-01 6.93D-01 E= -3496.10173997404 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10173997404 IErMin= 9 ErrMin= 4.19D-08 ErrMax= 4.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-12 BMatP= 8.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-04-0.125D-02-0.107D-02-0.357D-02-0.601D-03 0.296D-01 Coeff-Com: 0.814D-01 0.272D+00 0.624D+00 Coeff: 0.925D-04-0.125D-02-0.107D-02-0.357D-02-0.601D-03 0.296D-01 Coeff: 0.814D-01 0.272D+00 0.624D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=3.63D-07 DE=-1.11D-10 OVMax= 6.65D-07 SCF Done: E(RB3LYP) = -3496.10173997 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0075 KE= 3.470065076716D+03 PE=-2.672569261255D+04 EE= 1.048289116521D+04 Leave Link 502 at Thu Oct 23 17:40:51 2014, MaxMem= 1048576000 cpu: 2700.9 (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 Oct 23 17:40:52 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 17:40:52 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 17:44:02 2014, MaxMem= 1048576000 cpu: 1512.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.83472624D-01-3.30843227D-01 1.75440346D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064892 0.000170097 -0.000080710 2 6 -0.000180151 0.000336677 0.000045595 3 6 -0.000139436 -0.000064240 -0.000025347 4 6 -0.000034864 0.000053248 -0.000018802 5 6 0.000038062 0.000024435 0.000003593 6 1 0.000028927 0.000001255 -0.000018110 7 1 0.000010200 -0.000019684 0.000007933 8 1 -0.000015765 0.000033810 0.000004379 9 1 0.000090809 -0.000056092 0.000005391 10 8 -0.000000571 -0.000131426 -0.000046243 11 8 0.000344812 -0.000267492 -0.000067355 12 8 0.000063120 -0.000022544 0.000029319 13 1 -0.000053636 -0.000012020 0.000008799 14 8 0.000020283 -0.000027487 -0.000013493 15 1 -0.000025298 0.000005252 0.000007436 16 6 -0.000027233 -0.000211026 0.000038508 17 8 0.000002365 0.000090481 -0.000048689 18 8 -0.000087733 0.000060936 0.000005723 19 6 0.000012878 -0.000091575 -0.000013121 20 1 0.000041922 0.000009729 0.000047488 21 1 -0.000002601 -0.000018515 0.000041481 22 1 -0.000009145 0.000016019 -0.000018852 23 6 -0.000150735 0.000023327 0.000064794 24 6 -0.000249681 0.000006427 -0.000382737 25 6 -0.000291019 -0.000051836 0.000145303 26 6 0.000003432 -0.000048935 -0.000090539 27 6 -0.000106927 -0.000027541 0.000062388 28 1 0.000046490 0.000067419 0.000024854 29 1 0.000027250 0.000041624 0.000014841 30 1 0.000049576 0.000063037 0.000034923 31 1 -0.000009323 -0.000031048 0.000006121 32 1 0.000054791 -0.000096267 0.000095093 33 8 0.000076055 -0.000065623 0.000057425 34 8 0.000258414 0.000163857 0.000053598 35 8 0.000116831 -0.000013182 -0.000134835 36 1 -0.000006438 -0.000043521 0.000026567 37 8 0.000017835 0.000092452 0.000067919 38 1 0.000019039 -0.000020904 0.000033573 39 6 0.000247832 0.000234286 -0.000159076 40 8 -0.000091891 -0.000050644 0.000026571 41 8 -0.000148790 -0.000074436 0.000011458 42 6 -0.000014824 0.000042057 0.000252207 43 6 -0.000132631 -0.000080105 -0.000162554 44 6 -0.000092226 0.000019678 0.000059848 45 6 0.000033076 0.000070574 -0.000179441 46 6 0.000006990 -0.000153903 0.000051732 47 1 -0.000030283 -0.000030756 0.000010099 48 1 0.000012475 -0.000004320 -0.000023405 49 1 0.000011955 0.000030430 0.000039183 50 1 0.000023416 0.000005505 -0.000018495 51 1 -0.000024997 0.000028290 -0.000012553 52 8 0.000067079 -0.000167297 -0.000076786 53 8 0.000043928 0.000052454 0.000072603 54 8 -0.000003609 -0.000024550 -0.000024188 55 1 0.000008915 0.000017185 0.000006574 56 8 -0.000112959 -0.000062977 0.000208768 57 1 0.000034973 0.000006869 -0.000074505 58 6 0.000239087 0.000081747 -0.000075720 59 8 -0.000182603 -0.000050795 0.000002800 60 8 -0.000088175 -0.000001306 0.000042761 61 6 0.000049480 0.000063418 -0.000049217 62 1 -0.000005030 -0.000036087 -0.000010094 63 1 -0.000030115 0.000001346 0.000040506 64 1 0.000013971 0.000012029 -0.000010590 65 6 0.000054329 -0.000036245 -0.000025347 66 6 0.000037546 0.000041596 0.000038102 67 6 0.000019585 -0.000071039 -0.000014301 68 6 0.000034038 0.000042815 0.000140531 69 6 0.000074332 0.000006856 0.000040126 70 1 -0.000047344 -0.000004005 0.000009857 71 1 0.000001817 0.000011724 0.000024176 72 1 0.000015441 0.000038412 -0.000009744 73 1 0.000017777 -0.000025533 0.000022601 74 1 -0.000020989 0.000010975 0.000006815 75 8 -0.000078177 -0.000069511 -0.000024965 76 8 -0.000010142 0.000031323 -0.000046538 77 1 0.000010764 -0.000006804 0.000001951 78 8 0.000034205 0.000018747 0.000003094 79 1 -0.000025132 0.000015559 0.000010443 80 8 -0.000060265 -0.000002608 -0.000026951 81 1 -0.000077630 0.000060863 -0.000073550 82 6 0.000139335 0.000080017 -0.000073279 83 8 -0.000099219 -0.000000292 -0.000004213 84 8 -0.000075652 -0.000073558 0.000049489 85 6 0.000017561 0.000035527 0.000007856 86 1 -0.000001803 0.000007803 0.000000155 87 1 -0.000004686 0.000004388 0.000005548 88 1 -0.000004329 -0.000000187 0.000003352 89 6 0.000032879 -0.000041329 -0.000011504 90 1 -0.000008898 0.000012900 -0.000006157 91 1 -0.000003303 0.000008712 -0.000008813 92 1 0.000007471 -0.000008879 0.000004547 93 19 0.000188018 0.000043956 0.000034023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382737 RMS 0.000083143 Leave Link 716 at Thu Oct 23 17:44:02 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 0.000410322 RMS 0.000060705 Search for a local minimum. Step number 46 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60705D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 DE= -6.74D-06 DEPred=-7.48D-06 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 6.0000D-01 1.5464D-01 Trust test= 9.00D-01 RLast= 5.15D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 0 1 0 1 0 0 0 0 -1 0 0 -1 1 1 ITU= 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 -1 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00066 0.00245 0.00267 0.00358 0.00407 Eigenvalues --- 0.00457 0.00479 0.00511 0.00553 0.00619 Eigenvalues --- 0.00738 0.00890 0.01026 0.01105 0.01212 Eigenvalues --- 0.01283 0.01294 0.01363 0.01413 0.01494 Eigenvalues --- 0.01510 0.01514 0.01528 0.01552 0.01557 Eigenvalues --- 0.01572 0.01618 0.01668 0.01705 0.01721 Eigenvalues --- 0.01789 0.01984 0.02037 0.02129 0.02179 Eigenvalues --- 0.02222 0.02235 0.02263 0.02718 0.02740 Eigenvalues --- 0.03159 0.03308 0.03419 0.03523 0.03557 Eigenvalues --- 0.03750 0.03810 0.03872 0.04287 0.04319 Eigenvalues --- 0.04444 0.04502 0.04513 0.04535 0.04636 Eigenvalues --- 0.04698 0.04803 0.04902 0.04915 0.04968 Eigenvalues --- 0.05056 0.05097 0.05170 0.05240 0.05300 Eigenvalues --- 0.05420 0.05477 0.05575 0.05642 0.05687 Eigenvalues --- 0.05806 0.05942 0.06170 0.06239 0.06348 Eigenvalues --- 0.06379 0.06552 0.06650 0.06746 0.06875 Eigenvalues --- 0.07047 0.07066 0.07128 0.07196 0.07215 Eigenvalues --- 0.07265 0.07438 0.07482 0.07689 0.07772 Eigenvalues --- 0.07927 0.08154 0.08392 0.08663 0.09192 Eigenvalues --- 0.09610 0.09735 0.09885 0.10207 0.10282 Eigenvalues --- 0.10332 0.10347 0.10404 0.10726 0.10786 Eigenvalues --- 0.10793 0.10814 0.10828 0.11245 0.11483 Eigenvalues --- 0.12130 0.12177 0.13083 0.13620 0.14618 Eigenvalues --- 0.14856 0.15235 0.15628 0.15745 0.15856 Eigenvalues --- 0.15914 0.15975 0.15982 0.15995 0.15999 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16013 0.16016 0.16019 0.16032 0.16049 Eigenvalues --- 0.16116 0.16172 0.16294 0.16761 0.17041 Eigenvalues --- 0.17191 0.17376 0.17426 0.18013 0.18561 Eigenvalues --- 0.18708 0.18950 0.19493 0.19599 0.19684 Eigenvalues --- 0.19972 0.20258 0.20369 0.20565 0.21196 Eigenvalues --- 0.21428 0.23107 0.23397 0.23678 0.24151 Eigenvalues --- 0.24394 0.24477 0.24898 0.24945 0.24991 Eigenvalues --- 0.25009 0.25047 0.25072 0.25235 0.25308 Eigenvalues --- 0.25524 0.25838 0.25977 0.26113 0.26143 Eigenvalues --- 0.26220 0.26329 0.26590 0.27087 0.27173 Eigenvalues --- 0.27449 0.27562 0.28158 0.29027 0.29398 Eigenvalues --- 0.29758 0.30533 0.30648 0.30898 0.31149 Eigenvalues --- 0.31267 0.31472 0.31512 0.31587 0.31609 Eigenvalues --- 0.31643 0.31699 0.31736 0.31843 0.31917 Eigenvalues --- 0.31935 0.31947 0.31954 0.32099 0.32229 Eigenvalues --- 0.32789 0.33337 0.33519 0.33805 0.33999 Eigenvalues --- 0.34221 0.34226 0.34226 0.34238 0.34241 Eigenvalues --- 0.34328 0.34368 0.34436 0.34449 0.34466 Eigenvalues --- 0.34545 0.37481 0.38687 0.39119 0.39611 Eigenvalues --- 0.39744 0.40497 0.40795 0.41687 0.42047 Eigenvalues --- 0.42626 0.42892 0.43048 0.43110 0.43301 Eigenvalues --- 0.43392 0.43685 0.43924 0.44158 0.44325 Eigenvalues --- 0.44417 0.44768 0.45176 0.45617 0.45768 Eigenvalues --- 0.46595 0.47047 0.49441 0.51023 0.51138 Eigenvalues --- 0.52386 0.52903 0.54029 0.55217 0.56493 Eigenvalues --- 0.57014 0.57670 0.57881 0.58029 0.58069 Eigenvalues --- 0.58116 0.58176 0.58327 0.65407 0.69321 Eigenvalues --- 0.79436 0.82818 0.96161 0.97587 0.98758 Eigenvalues --- 0.99532 2.55259 5.18395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-2.79321260D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.18D-05 SmlDif= 1.00D-05 RMS Error= 0.1280659364D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.16284 0.16244 -0.53255 0.02204 0.18524 Iteration 1 RMS(Cart)= 0.00486974 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 ITry= 1 IFail=0 DXMaxC= 2.45D-02 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 2.53464 0.00003 0.00007 -0.00011 -0.00005 2.53459 R2 2.56793 -0.00001 -0.00017 -0.00006 -0.00023 2.56770 R3 2.84128 -0.00008 -0.00009 -0.00009 -0.00019 2.84110 R4 2.90347 0.00002 0.00010 0.00039 0.00050 2.90397 R5 2.05780 0.00003 -0.00001 0.00000 0.00000 2.05779 R6 2.74062 -0.00005 0.00012 -0.00001 0.00011 2.74073 R7 2.65234 -0.00006 0.00000 0.00002 0.00002 2.65236 R8 2.89059 -0.00002 0.00003 0.00008 0.00010 2.89069 R9 2.07729 -0.00002 0.00003 -0.00004 -0.00001 2.07728 R10 2.67051 -0.00003 0.00000 -0.00002 -0.00002 2.67049 R11 2.85260 0.00004 0.00000 0.00010 0.00010 2.85270 R12 2.07388 -0.00001 0.00000 -0.00003 -0.00003 2.07385 R13 2.70195 0.00003 -0.00005 -0.00002 -0.00006 2.70188 R14 2.04764 0.00001 -0.00001 0.00011 0.00011 2.04774 R15 2.72697 -0.00016 -0.00030 -0.00007 -0.00037 2.72660 R16 1.83595 -0.00003 -0.00001 -0.00003 -0.00004 1.83591 R17 1.83265 0.00001 -0.00002 0.00000 -0.00002 1.83264 R18 2.52322 0.00003 -0.00008 -0.00002 -0.00010 2.52312 R19 2.30745 -0.00002 0.00001 0.00001 0.00001 2.30746 R20 2.72508 0.00008 0.00009 0.00018 0.00028 2.72536 R21 2.06176 -0.00005 0.00003 -0.00013 -0.00010 2.06166 R22 2.06142 0.00003 -0.00001 0.00003 0.00002 2.06144 R23 2.06510 0.00000 -0.00006 0.00001 -0.00005 2.06505 R24 2.94954 0.00009 0.00009 0.00014 0.00024 2.94978 R25 2.06902 -0.00002 -0.00003 0.00002 -0.00001 2.06901 R26 2.67948 0.00012 0.00015 0.00011 0.00026 2.67974 R27 2.90469 0.00002 -0.00001 -0.00010 -0.00011 2.90458 R28 2.91271 0.00006 -0.00012 -0.00001 -0.00013 2.91258 R29 2.06283 -0.00001 0.00017 -0.00012 0.00005 2.06289 R30 2.70258 -0.00003 -0.00031 -0.00019 -0.00049 2.70209 R31 2.65019 0.00006 0.00029 0.00019 0.00048 2.65066 R32 2.91437 -0.00013 0.00008 -0.00022 -0.00014 2.91423 R33 2.07472 -0.00001 -0.00003 -0.00009 -0.00013 2.07460 R34 2.67202 0.00015 0.00034 0.00022 0.00056 2.67258 R35 2.89238 -0.00012 -0.00023 0.00002 -0.00021 2.89217 R36 2.08078 -0.00002 0.00004 -0.00002 0.00002 2.08080 R37 2.67769 -0.00006 0.00002 -0.00005 -0.00003 2.67767 R38 2.06728 0.00000 0.00006 0.00001 0.00007 2.06735 R39 5.40085 0.00016 0.00262 0.00503 0.00764 5.40849 R40 2.71941 -0.00020 -0.00005 -0.00025 -0.00030 2.71912 R41 1.85245 0.00002 0.00001 -0.00001 0.00000 1.85245 R42 1.83643 0.00002 0.00000 0.00002 0.00002 1.83645 R43 2.51634 0.00002 0.00022 0.00008 0.00030 2.51665 R44 2.30092 -0.00012 -0.00006 -0.00009 -0.00015 2.30077 R45 2.73506 -0.00003 -0.00011 -0.00006 -0.00017 2.73489 R46 2.91160 -0.00009 0.00005 0.00006 0.00011 2.91171 R47 2.07350 -0.00002 -0.00006 0.00000 -0.00006 2.07344 R48 2.70244 -0.00020 -0.00013 -0.00014 -0.00027 2.70217 R49 2.88109 0.00009 -0.00003 0.00021 0.00018 2.88127 R50 2.89289 0.00001 0.00008 -0.00004 0.00004 2.89292 R51 2.07152 0.00001 -0.00001 -0.00003 -0.00004 2.07147 R52 2.72423 -0.00015 0.00005 -0.00009 -0.00005 2.72418 R53 2.63918 0.00010 0.00012 0.00020 0.00032 2.63950 R54 2.93010 -0.00003 -0.00006 -0.00010 -0.00016 2.92993 R55 2.07922 -0.00001 -0.00003 -0.00002 -0.00005 2.07917 R56 2.67939 0.00002 0.00000 0.00001 0.00001 2.67940 R57 2.92388 -0.00010 -0.00002 -0.00022 -0.00024 2.92363 R58 2.07490 -0.00004 0.00000 -0.00007 -0.00008 2.07482 R59 2.69780 0.00014 0.00016 0.00027 0.00043 2.69823 R60 2.05916 0.00000 -0.00001 0.00002 0.00001 2.05917 R61 2.72212 0.00008 -0.00007 0.00010 0.00003 2.72215 R62 1.83911 0.00002 -0.00001 0.00000 -0.00001 1.83910 R63 1.83468 0.00000 -0.00001 0.00001 0.00000 1.83468 R64 2.55311 0.00001 0.00015 0.00005 0.00020 2.55331 R65 2.27989 -0.00002 0.00000 -0.00004 -0.00004 2.27985 R66 2.73673 0.00004 0.00007 0.00001 0.00008 2.73681 R67 2.06219 0.00000 -0.00001 0.00003 0.00002 2.06220 R68 2.06217 0.00002 -0.00003 0.00002 0.00000 2.06217 R69 2.05946 0.00001 0.00001 0.00001 0.00002 2.05948 R70 2.89166 -0.00007 0.00012 -0.00001 0.00011 2.89177 R71 2.08124 0.00001 0.00004 0.00001 0.00006 2.08130 R72 2.68812 -0.00005 -0.00004 -0.00016 -0.00020 2.68792 R73 2.89142 -0.00005 -0.00009 -0.00010 -0.00019 2.89123 R74 2.91054 -0.00003 -0.00002 -0.00003 -0.00005 2.91049 R75 2.06835 -0.00002 0.00001 -0.00004 -0.00003 2.06833 R76 2.67508 0.00006 0.00007 0.00006 0.00013 2.67520 R77 2.67296 -0.00003 -0.00008 -0.00007 -0.00015 2.67281 R78 2.91191 0.00002 -0.00003 0.00007 0.00004 2.91195 R79 2.07025 -0.00003 0.00002 -0.00006 -0.00004 2.07021 R80 2.66333 0.00003 0.00002 0.00003 0.00006 2.66339 R81 2.90847 0.00012 -0.00002 0.00021 0.00020 2.90866 R82 2.06946 0.00000 0.00003 0.00000 0.00002 2.06948 R83 2.69280 0.00018 -0.00006 0.00016 0.00010 2.69290 R84 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0.00025 -0.00097 -0.00071 1.54472 D93 -2.64401 0.00002 0.00035 -0.00045 -0.00011 -2.64412 D94 1.59864 -0.00002 0.00045 -0.00111 -0.00066 1.59798 D95 -2.70292 -0.00003 0.00044 -0.00102 -0.00058 -2.70351 D96 -0.60919 0.00003 0.00053 -0.00051 0.00002 -0.60916 D97 -2.60198 0.00001 0.00062 -0.00077 -0.00015 -2.60213 D98 -0.62035 0.00001 0.00060 -0.00068 -0.00008 -0.62043 D99 1.47338 0.00006 0.00070 -0.00017 0.00053 1.47391 D100 1.24409 0.00002 0.00247 -0.00044 0.00203 1.24612 D101 -2.95291 0.00001 0.00214 -0.00080 0.00134 -2.95157 D102 -0.88552 0.00005 0.00238 -0.00021 0.00216 -0.88336 D103 -1.09285 -0.00004 0.00028 0.00094 0.00123 -1.09162 D104 1.02847 0.00001 -0.00004 0.00098 0.00095 1.02942 D105 3.07342 0.00001 -0.00001 0.00102 0.00102 3.07444 D106 -3.07901 -0.00002 0.00046 0.00082 0.00128 -3.07774 D107 -0.95769 0.00003 0.00014 0.00085 0.00099 -0.95670 D108 1.08726 0.00003 0.00017 0.00089 0.00106 1.08832 D109 1.14797 -0.00008 0.00037 0.00041 0.00078 1.14875 D110 -3.01389 -0.00003 0.00005 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1.15569 -0.00004 0.00012 -0.00094 -0.00082 1.15487 D147 -2.99845 0.00003 0.00034 -0.00029 0.00005 -2.99839 D148 1.19730 0.00004 0.00029 -0.00037 -0.00008 1.19723 D149 -0.91570 0.00002 0.00034 -0.00068 -0.00034 -0.91604 D150 0.33214 -0.00001 0.00031 0.00015 0.00047 0.33261 D151 -1.78493 0.00001 -0.00002 0.00006 0.00003 -1.78490 D152 2.41158 0.00010 0.00004 0.00012 0.00016 2.41174 D153 -2.45507 0.00007 0.00090 0.00062 0.00152 -2.45356 D154 -0.35866 0.00011 0.00114 0.00071 0.00185 -0.35682 D155 1.70623 0.00004 0.00107 0.00077 0.00184 1.70807 D156 0.39778 0.00004 -0.00034 0.00051 0.00017 0.39795 D157 2.43836 0.00001 -0.00029 0.00029 0.00000 2.43836 D158 -1.73794 0.00002 -0.00056 0.00020 -0.00036 -1.73830 D159 2.45664 0.00003 -0.00018 0.00058 0.00040 2.45704 D160 -1.78597 0.00000 -0.00012 0.00036 0.00023 -1.78574 D161 0.32092 0.00001 -0.00039 0.00027 -0.00013 0.32080 D162 -1.72015 0.00002 -0.00023 0.00073 0.00049 -1.71966 D163 0.32042 -0.00001 -0.00018 0.00051 0.00033 0.32075 D164 2.42731 0.00000 -0.00045 0.00042 -0.00003 2.42728 D165 0.82804 0.00001 0.00037 -0.00002 0.00035 0.82839 D166 2.96591 -0.00002 0.00040 -0.00021 0.00019 2.96610 D167 -1.23392 -0.00001 0.00032 -0.00020 0.00013 -1.23379 D168 -1.41709 0.00012 0.00036 0.00030 0.00066 -1.41642 D169 0.60460 -0.00003 0.00017 -0.00033 -0.00016 0.60444 D170 2.71789 0.00000 0.00001 -0.00016 -0.00015 2.71774 D171 2.83814 0.00011 0.00041 0.00052 0.00093 2.83907 D172 -1.42336 -0.00003 0.00022 -0.00012 0.00011 -1.42325 D173 0.68993 0.00000 0.00006 0.00005 0.00011 0.69004 D174 0.74984 0.00007 0.00022 0.00029 0.00051 0.75034 D175 2.77152 -0.00008 0.00003 -0.00034 -0.00031 2.77120 D176 -1.39837 -0.00005 -0.00013 -0.00018 -0.00031 -1.39868 D177 -1.18891 -0.00006 -0.00179 -0.00213 -0.00392 -1.19283 D178 2.92086 0.00001 -0.00184 -0.00208 -0.00392 2.91694 D179 0.87025 -0.00004 -0.00212 -0.00227 -0.00439 0.86586 D180 2.53025 0.00004 0.00027 -0.00115 -0.00088 2.52937 D181 -1.65139 0.00006 -0.00003 -0.00040 -0.00042 -1.65181 D182 0.46656 0.00010 0.00020 -0.00055 -0.00035 0.46621 D183 3.06172 0.00004 0.00035 0.00103 0.00138 3.06310 D184 -0.04525 -0.00005 -0.00058 0.00052 -0.00007 -0.04531 D185 -0.96890 0.00007 0.00079 -0.00155 -0.00076 -0.96966 D186 1.14109 0.00007 0.00079 -0.00160 -0.00081 1.14028 D187 -3.05344 0.00005 0.00078 -0.00145 -0.00066 -3.05411 D188 -3.05023 0.00006 -0.00046 0.00202 0.00156 -3.04867 D189 1.12922 -0.00002 -0.00006 0.00131 0.00125 1.13047 D190 -0.98778 0.00000 -0.00025 0.00150 0.00125 -0.98653 D191 1.12995 0.00005 -0.00040 0.00171 0.00131 1.13126 D192 -0.97379 -0.00002 0.00000 0.00100 0.00100 -0.97279 D193 -3.09079 -0.00001 -0.00019 0.00119 0.00100 -3.08979 D194 -1.01250 0.00005 -0.00055 0.00184 0.00130 -1.01120 D195 -3.11623 -0.00002 -0.00014 0.00113 0.00098 -3.11525 D196 1.04995 0.00000 -0.00033 0.00132 0.00099 1.05094 D197 1.03556 0.00002 0.00005 -0.00025 -0.00020 1.03536 D198 -1.04899 0.00002 0.00013 -0.00038 -0.00025 -1.04924 D199 -3.09594 0.00002 0.00026 -0.00056 -0.00030 -3.09624 D200 2.70282 0.00001 -0.00070 -0.00170 -0.00240 2.70041 D201 -0.48667 -0.00003 -0.00105 -0.00185 -0.00289 -0.48956 D202 -1.53168 0.00000 -0.00075 -0.00196 -0.00271 -1.53439 D203 1.56203 -0.00003 -0.00110 -0.00210 -0.00321 1.55882 D204 0.54563 0.00001 -0.00084 -0.00167 -0.00251 0.54312 D205 -2.64385 -0.00002 -0.00119 -0.00181 -0.00300 -2.64685 D206 2.96504 0.00000 0.00020 -0.00025 -0.00005 2.96499 D207 0.90636 0.00000 0.00017 -0.00035 -0.00018 0.90618 D208 -1.12192 0.00000 0.00025 -0.00018 0.00007 -1.12185 D209 0.93230 0.00000 0.00018 0.00001 0.00019 0.93249 D210 -1.12638 0.00000 0.00015 -0.00009 0.00006 -1.12632 D211 3.12853 0.00000 0.00023 0.00008 0.00031 3.12884 D212 -1.21687 -0.00002 0.00026 -0.00019 0.00007 -1.21680 D213 3.00763 -0.00002 0.00023 -0.00029 -0.00006 3.00757 D214 0.97935 -0.00002 0.00031 -0.00012 0.00019 0.97954 D215 -1.01867 0.00000 -0.00009 -0.00030 -0.00039 -1.01906 D216 -3.10940 0.00000 -0.00007 -0.00011 -0.00018 -3.10958 D217 1.06457 -0.00001 -0.00015 -0.00009 -0.00023 1.06434 D218 -2.89974 0.00000 -0.00004 0.00038 0.00034 -2.89940 D219 -0.80859 -0.00002 -0.00001 0.00041 0.00040 -0.80819 D220 1.23396 0.00001 0.00010 0.00029 0.00039 1.23434 D221 -0.88728 0.00001 -0.00026 0.00075 0.00049 -0.88679 D222 1.18625 0.00001 -0.00008 0.00107 0.00098 1.18724 D223 -3.05895 -0.00002 -0.00004 0.00075 0.00071 -3.05824 D224 1.16279 0.00001 -0.00027 0.00079 0.00053 1.16332 D225 -3.04686 0.00001 -0.00009 0.00111 0.00102 -3.04584 D226 -1.00888 -0.00002 -0.00005 0.00080 0.00075 -1.00813 D227 -3.06021 0.00002 -0.00030 0.00065 0.00035 -3.05986 D228 -0.98668 0.00001 -0.00012 0.00097 0.00085 -0.98583 D229 1.05130 -0.00002 -0.00008 0.00065 0.00057 1.05188 D230 -0.82663 -0.00003 -0.00074 -0.00135 -0.00209 -0.82872 D231 1.33907 -0.00001 -0.00073 -0.00117 -0.00189 1.33717 D232 -2.86572 -0.00001 -0.00069 -0.00122 -0.00191 -2.86763 D233 -1.15865 0.00006 0.00034 -0.00170 -0.00136 -1.16001 D234 0.91489 0.00000 0.00010 -0.00121 -0.00112 0.91377 D235 3.01980 -0.00001 0.00013 -0.00152 -0.00138 3.01841 D236 3.04417 0.00007 0.00033 -0.00197 -0.00163 3.04253 D237 -1.16548 0.00001 0.00009 -0.00148 -0.00139 -1.16687 D238 0.93942 0.00000 0.00012 -0.00178 -0.00166 0.93777 D239 1.02456 0.00008 0.00019 -0.00166 -0.00147 1.02309 D240 3.09809 0.00002 -0.00005 -0.00117 -0.00123 3.09687 D241 -1.08018 0.00002 -0.00002 -0.00148 -0.00149 -1.08167 D242 0.99173 -0.00002 -0.00119 -0.00164 -0.00282 0.98891 D243 -1.17318 0.00000 -0.00105 -0.00180 -0.00285 -1.17603 D244 3.06296 -0.00002 -0.00125 -0.00175 -0.00300 3.05996 D245 3.09995 -0.00001 -0.00031 -0.00004 -0.00034 3.09961 D246 0.00758 0.00002 0.00005 0.00011 0.00016 0.00774 D247 1.06177 0.00000 0.00007 -0.00008 -0.00001 1.06176 D248 -3.13655 0.00000 0.00007 -0.00007 -0.00001 -3.13655 D249 -1.04790 0.00001 0.00006 -0.00007 -0.00001 -1.04791 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.024458 0.001800 NO RMS Displacement 0.004886 0.001200 NO Predicted change in Energy=-4.131656D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 17:44:03 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.336376 -0.625288 2.003442 2 6 0 -4.574739 -0.770013 -0.099757 3 6 0 -5.743361 -0.175038 0.701379 4 6 0 -5.791888 -0.762076 2.113107 5 6 0 -4.439707 -0.605867 2.765825 6 1 0 -6.668366 -0.451120 0.175554 7 1 0 -6.549704 -0.207541 2.681055 8 1 0 -4.366962 -0.415673 3.830140 9 1 0 -4.787114 -1.785126 -0.431760 10 8 0 -3.339425 -0.819094 0.658571 11 8 0 -4.337625 0.100794 -1.174688 12 8 0 -5.613238 1.226094 0.831462 13 1 0 -5.423134 1.556756 -0.062060 14 8 0 -6.165501 -2.132145 1.947041 15 1 0 -6.261443 -2.534434 2.824224 16 6 0 -1.953279 -0.269988 2.473708 17 8 0 -1.510888 -0.666190 3.669543 18 8 0 -1.226837 0.428390 1.784124 19 6 0 -2.075478 -1.756134 4.426641 20 1 0 -2.642028 -2.436660 3.789343 21 1 0 -1.225023 -2.273292 4.873027 22 1 0 -2.715762 -1.359223 5.218260 23 6 0 -2.874046 0.703732 -3.003849 24 6 0 -1.363265 -0.651306 -1.751364 25 6 0 -2.083971 -1.992965 -1.988109 26 6 0 -3.407063 -1.709404 -2.727859 27 6 0 -3.962184 -0.300059 -2.508926 28 1 0 -3.026261 0.871354 -4.075052 29 1 0 -2.299021 -2.423373 -1.001330 30 1 0 -3.141662 -1.734500 -3.796211 31 1 0 -4.856345 -0.187101 -3.129039 32 1 0 -1.798122 -0.201893 -0.856608 33 8 0 -1.548294 0.218243 -2.871280 34 8 0 0.007076 -0.723553 -1.460796 35 8 0 -1.389817 -2.918941 -2.801050 36 1 0 -0.628707 -3.255853 -2.283229 37 8 0 -4.417134 -2.664802 -2.454461 38 1 0 -4.066556 -3.531491 -2.719707 39 6 0 -3.006066 2.061822 -2.296284 40 8 0 -4.136048 2.673404 -2.646530 41 8 0 -2.174243 2.532269 -1.541902 42 6 0 1.930430 0.105348 -2.634700 43 6 0 2.697620 -0.513613 -0.393777 44 6 0 2.968002 -1.855797 -1.078609 45 6 0 1.808573 -2.281947 -2.015640 46 6 0 0.955921 -1.078422 -2.482646 47 1 0 2.790164 -0.228991 -3.228808 48 1 0 3.078875 -2.599945 -0.275802 49 1 0 2.281915 -2.711903 -2.908150 50 1 0 0.449982 -1.295355 -3.423040 51 1 0 1.865765 -0.621128 0.311956 52 8 0 2.365987 0.523519 -1.338508 53 8 0 3.858285 -0.119029 0.275627 54 8 0 4.137620 -1.778335 -1.876337 55 1 0 4.825757 -1.358494 -1.331046 56 8 0 0.948012 -3.235562 -1.392109 57 1 0 1.440137 -4.065797 -1.286696 58 6 0 1.327132 1.273748 -3.406447 59 8 0 1.184557 2.398887 -2.672042 60 8 0 1.045905 1.180816 -4.575968 61 6 0 0.708922 3.548876 -3.412817 62 1 0 1.364383 3.741810 -4.263709 63 1 0 -0.308164 3.370215 -3.765585 64 1 0 0.736884 4.379594 -2.707933 65 6 0 4.886311 0.056619 2.434848 66 6 0 6.175637 1.961028 1.841529 67 6 0 5.057782 2.545415 0.957788 68 6 0 3.685338 2.031243 1.433719 69 6 0 3.704899 0.498055 1.568190 70 1 0 4.724555 0.446521 3.452119 71 1 0 5.224507 2.191154 -0.065365 72 1 0 3.466109 2.460494 2.417069 73 1 0 2.773385 0.144567 2.024437 74 1 0 7.156179 2.174443 1.404553 75 8 0 6.118508 0.548839 1.922408 76 8 0 6.032782 2.580479 3.105007 77 1 0 6.835710 2.415673 3.625077 78 8 0 5.137467 3.951922 0.915216 79 1 0 5.243345 4.249848 1.835422 80 8 0 2.625643 2.456539 0.581162 81 1 0 2.837449 2.148717 -0.321524 82 6 0 4.939848 -1.468342 2.546430 83 8 0 6.169134 -1.915430 2.800143 84 8 0 3.948541 -2.166383 2.462954 85 6 0 6.294775 -3.342490 2.973872 86 1 0 5.983986 -3.863385 2.065078 87 1 0 7.351205 -3.515639 3.174726 88 1 0 5.679318 -3.678519 3.811716 89 6 0 -4.380575 3.975508 -2.064089 90 1 0 -3.584635 4.668146 -2.345754 91 1 0 -5.335792 4.298614 -2.474750 92 1 0 -4.431047 3.899017 -0.975195 93 19 0 -0.001490 1.876260 -0.053653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761023 0.0356382 0.0326446 Leave Link 202 at Thu Oct 23 17:44:03 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.5261762841 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= 93 NActive= 93 NUniq= 93 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 Oct 23 17:44:03 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 819 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 17:44:09 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 17:44:10 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000254 0.000172 -0.000797 Rot= 1.000000 0.000016 0.000054 0.000013 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87217495414 Leave Link 401 at Thu Oct 23 17:44:48 2014, MaxMem= 1048576000 cpu: 307.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10162582749 DIIS: error= 1.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10162582749 IErMin= 1 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-05 BMatP= 6.51D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.34D-03 OVMax= 1.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 E= -3496.10174304462 Delta-E= -0.000117217134 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10174304462 IErMin= 2 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 6.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-01 0.105D+01 Coeff: -0.517D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=2.93D-04 DE=-1.17D-04 OVMax= 7.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 1.06D+00 E= -3496.10174274407 Delta-E= 0.000000300552 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10174304462 IErMin= 2 ErrMin= 1.93D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.643D+00 0.404D+00 Coeff: -0.463D-01 0.643D+00 0.404D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.73D-04 DE= 3.01D-07 OVMax= 6.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.94D-07 CP: 1.00D+00 1.08D+00 4.68D-01 E= -3496.10174481504 Delta-E= -0.000002070972 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10174481504 IErMin= 4 ErrMin= 6.10D-06 ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.211D+00 0.214D+00 0.592D+00 Coeff: -0.171D-01 0.211D+00 0.214D+00 0.592D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=9.42D-05 DE=-2.07D-06 OVMax= 1.97D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.08D+00 5.05D-01 6.84D-01 E= -3496.10174491015 Delta-E= -0.000000095108 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10174491015 IErMin= 5 ErrMin= 3.32D-06 ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.649D-01 0.908D-01 0.366D+00 0.484D+00 Coeff: -0.570D-02 0.649D-01 0.908D-01 0.366D+00 0.484D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=3.61D-05 DE=-9.51D-08 OVMax= 6.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.08D+00 5.07D-01 7.61D-01 6.31D-01 E= -3496.10174493172 Delta-E= -0.000000021573 Rises=F Damp=F DIIS: error= 8.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10174493172 IErMin= 6 ErrMin= 8.42D-07 ErrMax= 8.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-03 0.540D-02 0.187D-01 0.108D+00 0.240D+00 0.629D+00 Coeff: -0.739D-03 0.540D-02 0.187D-01 0.108D+00 0.240D+00 0.629D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.09D-08 MaxDP=4.89D-06 DE=-2.16D-08 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.88D-08 CP: 1.00D+00 1.08D+00 5.14D-01 7.70D-01 6.82D-01 CP: 7.01D-01 E= -3496.10174493333 Delta-E= -0.000000001604 Rises=F Damp=F DIIS: error= 4.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10174493333 IErMin= 7 ErrMin= 4.44D-07 ErrMax= 4.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.476D-02 0.894D-03 0.250D-01 0.947D-01 0.396D+00 Coeff-Com: 0.488D+00 Coeff: 0.218D-03-0.476D-02 0.894D-03 0.250D-01 0.947D-01 0.396D+00 Coeff: 0.488D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=3.58D-06 DE=-1.60D-09 OVMax= 5.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.08D+00 5.13D-01 7.74D-01 6.90D-01 CP: 7.52D-01 5.70D-01 E= -3496.10174493371 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10174493371 IErMin= 8 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.384D-02-0.193D-02 0.168D-02 0.291D-01 0.173D+00 Coeff-Com: 0.315D+00 0.486D+00 Coeff: 0.233D-03-0.384D-02-0.193D-02 0.168D-02 0.291D-01 0.173D+00 Coeff: 0.315D+00 0.486D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.09D-09 MaxDP=1.15D-06 DE=-3.84D-10 OVMax= 1.73D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.67D-09 CP: 1.00D+00 1.08D+00 5.13D-01 7.75D-01 6.93D-01 CP: 7.66D-01 6.18D-01 6.58D-01 E= -3496.10174493361 Delta-E= 0.000000000100 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.10174493371 IErMin= 9 ErrMin= 3.12D-08 ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 5.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-04-0.130D-02-0.108D-02-0.264D-02 0.190D-02 0.347D-01 Coeff-Com: 0.981D-01 0.256D+00 0.614D+00 Coeff: 0.879D-04-0.130D-02-0.108D-02-0.264D-02 0.190D-02 0.347D-01 Coeff: 0.981D-01 0.256D+00 0.614D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.58D-09 MaxDP=2.10D-07 DE= 1.00D-10 OVMax= 3.16D-07 SCF Done: E(RB3LYP) = -3496.10174493 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0075 KE= 3.470065188911D+03 PE=-2.672748550985D+04 EE= 1.048379239972D+04 Leave Link 502 at Thu Oct 23 17:50:31 2014, MaxMem= 1048576000 cpu: 2734.5 (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 Oct 23 17:50:32 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 17:50:32 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 17:53:42 2014, MaxMem= 1048576000 cpu: 1519.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.77308235D-01-3.21873436D-01 1.75478136D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058104 0.000203582 0.000021515 2 6 -0.000082729 0.000125172 0.000055879 3 6 -0.000055968 -0.000018182 -0.000073858 4 6 -0.000022285 0.000042535 -0.000022299 5 6 0.000028429 -0.000025590 0.000011062 6 1 0.000006539 0.000010637 0.000001109 7 1 0.000007947 -0.000015768 0.000000442 8 1 -0.000014003 0.000016706 -0.000017157 9 1 0.000044960 -0.000004388 -0.000017846 10 8 -0.000012544 -0.000085033 -0.000027085 11 8 0.000269859 -0.000118907 -0.000020563 12 8 -0.000003674 0.000007446 0.000009765 13 1 0.000000669 -0.000021898 0.000006286 14 8 0.000021381 -0.000029515 -0.000019723 15 1 -0.000021908 0.000001597 0.000013234 16 6 0.000036472 -0.000213036 -0.000071118 17 8 0.000021162 0.000015065 0.000026444 18 8 -0.000048589 0.000090608 0.000020559 19 6 -0.000014888 0.000018989 -0.000004787 20 1 0.000018767 0.000002176 0.000001332 21 1 -0.000004917 -0.000006018 0.000025482 22 1 -0.000018154 -0.000005290 0.000000218 23 6 -0.000061293 -0.000004592 0.000026119 24 6 -0.000097782 -0.000095122 -0.000020470 25 6 -0.000126066 -0.000063016 -0.000023120 26 6 0.000036056 -0.000056011 -0.000014521 27 6 -0.000172006 0.000021678 -0.000041226 28 1 -0.000002389 0.000016229 0.000014613 29 1 0.000001057 0.000019038 -0.000005806 30 1 0.000011360 0.000020717 0.000033593 31 1 0.000005768 -0.000012171 -0.000006263 32 1 -0.000028136 -0.000009805 0.000025523 33 8 0.000061367 0.000047316 0.000007374 34 8 0.000080524 0.000040522 0.000022937 35 8 0.000070961 0.000006627 -0.000024079 36 1 -0.000034433 -0.000080878 0.000056865 37 8 0.000043810 0.000040622 0.000019536 38 1 0.000003730 -0.000023552 0.000016460 39 6 -0.000018930 0.000089170 0.000063963 40 8 0.000053558 -0.000058352 -0.000039134 41 8 -0.000041476 0.000000482 -0.000071575 42 6 0.000017503 0.000006373 0.000093679 43 6 -0.000054091 0.000001451 -0.000136153 44 6 -0.000083701 0.000048333 0.000051948 45 6 0.000062590 0.000035225 -0.000066280 46 6 -0.000027860 -0.000019348 0.000020484 47 1 -0.000008038 0.000005834 -0.000005836 48 1 0.000026240 -0.000004002 -0.000023069 49 1 -0.000001668 0.000014134 0.000019433 50 1 0.000004197 0.000009596 -0.000015605 51 1 -0.000031074 0.000019489 -0.000011822 52 8 0.000054888 -0.000107971 -0.000036942 53 8 0.000059410 0.000078116 0.000066657 54 8 0.000045783 -0.000039599 0.000005530 55 1 0.000018864 0.000022851 0.000002766 56 8 -0.000140488 0.000042651 0.000029868 57 1 0.000009045 -0.000007660 -0.000031435 58 6 0.000141068 0.000072365 -0.000010863 59 8 -0.000116072 -0.000062301 0.000001084 60 8 -0.000041588 -0.000025379 0.000013832 61 6 0.000077955 0.000047464 -0.000059640 62 1 -0.000018966 -0.000032382 -0.000011779 63 1 -0.000029472 0.000001632 0.000038602 64 1 0.000012485 0.000000214 -0.000003603 65 6 0.000024905 0.000021192 -0.000039579 66 6 0.000041654 -0.000006967 0.000024881 67 6 0.000006743 -0.000035145 0.000008050 68 6 0.000069324 0.000016524 0.000115604 69 6 0.000036854 -0.000050969 0.000030255 70 1 -0.000027858 -0.000003141 -0.000000351 71 1 0.000003125 -0.000005346 0.000009002 72 1 0.000030468 -0.000002338 -0.000002290 73 1 -0.000010147 -0.000011564 0.000009668 74 1 -0.000017269 0.000018544 0.000003576 75 8 -0.000044679 -0.000017864 -0.000032065 76 8 -0.000035224 0.000035538 -0.000033514 77 1 0.000009863 -0.000009410 0.000001366 78 8 -0.000000131 0.000011435 -0.000012616 79 1 0.000001018 -0.000001345 0.000012399 80 8 -0.000002984 0.000048670 -0.000034442 81 1 -0.000076144 -0.000013803 -0.000061549 82 6 0.000081708 0.000007383 0.000019996 83 8 -0.000069926 0.000062510 -0.000025202 84 8 -0.000054859 -0.000049265 0.000019817 85 6 0.000015436 -0.000045795 0.000016532 86 1 -0.000001943 0.000012903 0.000002070 87 1 -0.000006740 0.000011563 0.000003476 88 1 -0.000004190 0.000008809 -0.000001302 89 6 -0.000002113 0.000018964 0.000013629 90 1 -0.000007915 0.000001906 -0.000011586 91 1 0.000000379 0.000007683 -0.000006608 92 1 0.000006871 -0.000015097 -0.000003793 93 19 0.000056454 -0.000012447 0.000084042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269859 RMS 0.000048923 Leave Link 716 at Thu Oct 23 17:53:42 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 0.000269912 RMS 0.000039644 Search for a local minimum. Step number 47 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39644D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 DE= -4.96D-06 DEPred=-4.13D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 6.0000D-01 1.1209D-01 Trust test= 1.20D+00 RLast= 3.74D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 0 0 0 -1 0 0 -1 1 ITU= 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 0 ITU= -1 0 -1 0 0 1 0 Eigenvalues --- 0.00061 0.00239 0.00279 0.00386 0.00421 Eigenvalues --- 0.00459 0.00488 0.00509 0.00555 0.00637 Eigenvalues --- 0.00682 0.00767 0.01022 0.01085 0.01223 Eigenvalues --- 0.01269 0.01318 0.01379 0.01409 0.01494 Eigenvalues --- 0.01510 0.01512 0.01528 0.01546 0.01557 Eigenvalues --- 0.01573 0.01624 0.01688 0.01707 0.01735 Eigenvalues --- 0.01791 0.02003 0.02061 0.02134 0.02207 Eigenvalues --- 0.02223 0.02253 0.02330 0.02712 0.02738 Eigenvalues --- 0.03152 0.03298 0.03386 0.03511 0.03555 Eigenvalues --- 0.03752 0.03831 0.03890 0.04309 0.04378 Eigenvalues --- 0.04460 0.04507 0.04514 0.04599 0.04627 Eigenvalues --- 0.04706 0.04811 0.04899 0.04917 0.04988 Eigenvalues --- 0.05062 0.05110 0.05206 0.05283 0.05295 Eigenvalues --- 0.05464 0.05521 0.05636 0.05643 0.05696 Eigenvalues --- 0.05774 0.05936 0.06185 0.06247 0.06316 Eigenvalues --- 0.06388 0.06553 0.06642 0.06747 0.06869 Eigenvalues --- 0.07025 0.07061 0.07123 0.07195 0.07208 Eigenvalues --- 0.07290 0.07437 0.07475 0.07598 0.07726 Eigenvalues --- 0.07941 0.08154 0.08420 0.08649 0.09183 Eigenvalues --- 0.09553 0.09770 0.09899 0.10128 0.10281 Eigenvalues --- 0.10331 0.10346 0.10397 0.10689 0.10780 Eigenvalues --- 0.10787 0.10794 0.10824 0.11238 0.11540 Eigenvalues --- 0.12122 0.12174 0.13059 0.13768 0.14626 Eigenvalues --- 0.14844 0.15262 0.15671 0.15769 0.15839 Eigenvalues --- 0.15907 0.15963 0.15983 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16013 0.16015 0.16022 0.16033 0.16059 Eigenvalues --- 0.16094 0.16130 0.16198 0.16822 0.17021 Eigenvalues --- 0.17310 0.17381 0.17428 0.18241 0.18613 Eigenvalues --- 0.18900 0.19170 0.19480 0.19683 0.19772 Eigenvalues --- 0.20196 0.20282 0.20356 0.20596 0.21224 Eigenvalues --- 0.21607 0.23131 0.23462 0.23731 0.24147 Eigenvalues --- 0.24381 0.24497 0.24905 0.24943 0.24988 Eigenvalues --- 0.25004 0.25029 0.25082 0.25243 0.25282 Eigenvalues --- 0.25520 0.25829 0.25994 0.26122 0.26189 Eigenvalues --- 0.26224 0.26427 0.26587 0.26950 0.27176 Eigenvalues --- 0.27254 0.27553 0.28194 0.29072 0.29543 Eigenvalues --- 0.29602 0.30497 0.30631 0.30860 0.31151 Eigenvalues --- 0.31262 0.31459 0.31508 0.31592 0.31611 Eigenvalues --- 0.31645 0.31699 0.31737 0.31843 0.31918 Eigenvalues --- 0.31934 0.31949 0.31960 0.32098 0.32223 Eigenvalues --- 0.32651 0.33381 0.33524 0.33769 0.33995 Eigenvalues --- 0.34221 0.34226 0.34237 0.34238 0.34241 Eigenvalues --- 0.34338 0.34390 0.34433 0.34455 0.34464 Eigenvalues --- 0.35291 0.37191 0.38677 0.39232 0.39649 Eigenvalues --- 0.39720 0.40640 0.40823 0.41665 0.41923 Eigenvalues --- 0.42472 0.42916 0.43072 0.43148 0.43299 Eigenvalues --- 0.43337 0.43673 0.43982 0.44198 0.44339 Eigenvalues --- 0.44430 0.44738 0.45255 0.45607 0.45774 Eigenvalues --- 0.46439 0.47132 0.49135 0.50734 0.51184 Eigenvalues --- 0.52291 0.52832 0.54015 0.55286 0.56503 Eigenvalues --- 0.57500 0.57759 0.57981 0.58015 0.58069 Eigenvalues --- 0.58124 0.58175 0.59778 0.64552 0.68040 Eigenvalues --- 0.78093 0.84445 0.96072 0.97301 0.98769 Eigenvalues --- 0.99639 2.54915 5.20123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.72131016D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.89D-05 SmlDif= 1.00D-05 RMS Error= 0.1226768817D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.90367 0.53336 -0.25973 -0.54698 0.36968 Iteration 1 RMS(Cart)= 0.00459984 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 ITry= 1 IFail=0 DXMaxC= 2.87D-02 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 2.53459 0.00002 0.00004 0.00000 0.00004 2.53463 R2 2.56770 0.00002 -0.00015 0.00010 -0.00004 2.56766 R3 2.84110 -0.00003 -0.00009 0.00000 -0.00009 2.84101 R4 2.90397 -0.00003 0.00002 0.00019 0.00021 2.90418 R5 2.05779 0.00000 -0.00006 0.00000 -0.00006 2.05773 R6 2.74073 0.00001 0.00009 0.00000 0.00010 2.74083 R7 2.65236 -0.00007 0.00003 0.00011 0.00014 2.65250 R8 2.89069 -0.00002 0.00004 -0.00004 0.00000 2.89069 R9 2.07728 -0.00001 0.00000 -0.00001 0.00000 2.07728 R10 2.67049 -0.00001 -0.00001 -0.00001 -0.00002 2.67047 R11 2.85270 0.00004 0.00003 0.00007 0.00009 2.85279 R12 2.07385 -0.00001 -0.00002 -0.00002 -0.00004 2.07381 R13 2.70188 0.00003 -0.00001 0.00000 -0.00002 2.70187 R14 2.04774 -0.00001 -0.00002 -0.00001 -0.00003 2.04772 R15 2.72660 -0.00013 -0.00020 -0.00020 -0.00040 2.72620 R16 1.83591 -0.00002 0.00001 -0.00001 -0.00001 1.83590 R17 1.83264 0.00001 0.00000 0.00001 0.00001 1.83264 R18 2.52312 0.00004 -0.00005 0.00000 -0.00005 2.52307 R19 2.30746 0.00001 -0.00001 0.00008 0.00007 2.30753 R20 2.72536 0.00002 0.00008 0.00005 0.00014 2.72550 R21 2.06166 -0.00001 0.00001 -0.00002 -0.00001 2.06164 R22 2.06144 0.00001 0.00001 0.00000 0.00001 2.06144 R23 2.06505 0.00001 -0.00005 0.00002 -0.00003 2.06502 R24 2.94978 -0.00002 0.00013 -0.00034 -0.00021 2.94957 R25 2.06901 -0.00001 -0.00005 0.00005 0.00000 2.06901 R26 2.67974 0.00006 0.00009 0.00008 0.00017 2.67992 R27 2.90458 0.00003 -0.00003 0.00005 0.00002 2.90460 R28 2.91258 0.00009 -0.00009 0.00019 0.00010 2.91268 R29 2.06289 0.00007 0.00008 0.00003 0.00012 2.06300 R30 2.70209 0.00007 -0.00022 0.00002 -0.00020 2.70188 R31 2.65066 0.00001 0.00023 0.00017 0.00040 2.65107 R32 2.91423 -0.00010 -0.00002 -0.00012 -0.00014 2.91409 R33 2.07460 -0.00001 -0.00005 -0.00003 -0.00008 2.07452 R34 2.67258 0.00005 0.00030 0.00007 0.00037 2.67295 R35 2.89217 -0.00001 -0.00013 0.00009 -0.00005 2.89213 R36 2.08080 -0.00003 0.00001 -0.00004 -0.00003 2.08076 R37 2.67767 -0.00004 0.00002 -0.00005 -0.00004 2.67763 R38 2.06735 0.00000 0.00004 0.00003 0.00006 2.06741 R39 5.40849 0.00005 0.00157 0.00286 0.00443 5.41293 R40 2.71912 -0.00001 -0.00010 -0.00003 -0.00012 2.71899 R41 1.85245 0.00003 0.00002 0.00003 0.00004 1.85249 R42 1.83645 0.00002 0.00002 0.00000 0.00002 1.83647 R43 2.51665 -0.00005 0.00015 0.00008 0.00023 2.51687 R44 2.30077 -0.00007 -0.00006 -0.00008 -0.00014 2.30063 R45 2.73489 0.00002 -0.00008 0.00003 -0.00005 2.73484 R46 2.91171 0.00003 0.00001 0.00013 0.00014 2.91185 R47 2.07344 -0.00001 -0.00008 0.00003 -0.00004 2.07340 R48 2.70217 -0.00008 -0.00011 -0.00021 -0.00032 2.70185 R49 2.88127 0.00002 -0.00002 0.00014 0.00012 2.88139 R50 2.89292 -0.00002 0.00001 0.00006 0.00007 2.89299 R51 2.07147 0.00001 -0.00001 -0.00001 -0.00003 2.07144 R52 2.72418 -0.00010 -0.00001 -0.00011 -0.00011 2.72407 R53 2.63950 0.00009 0.00007 0.00020 0.00027 2.63977 R54 2.92993 0.00001 -0.00006 0.00003 -0.00003 2.92990 R55 2.07917 -0.00001 -0.00004 -0.00001 -0.00005 2.07912 R56 2.67940 0.00005 0.00004 0.00002 0.00007 2.67947 R57 2.92363 -0.00014 -0.00001 -0.00032 -0.00033 2.92330 R58 2.07482 -0.00002 -0.00002 -0.00006 -0.00008 2.07474 R59 2.69823 0.00005 0.00014 0.00022 0.00036 2.69859 R60 2.05917 0.00001 -0.00001 0.00001 0.00000 2.05917 R61 2.72215 0.00000 -0.00009 0.00004 -0.00006 2.72209 R62 1.83910 0.00002 0.00001 0.00002 0.00002 1.83913 R63 1.83468 0.00001 0.00000 0.00002 0.00002 1.83470 R64 2.55331 -0.00003 0.00009 -0.00005 0.00004 2.55335 R65 2.27985 0.00000 -0.00001 0.00000 -0.00001 2.27984 R66 2.73681 0.00002 0.00007 0.00009 0.00016 2.73697 R67 2.06220 -0.00001 -0.00001 -0.00001 -0.00001 2.06219 R68 2.06217 0.00001 -0.00003 0.00002 -0.00001 2.06216 R69 2.05948 0.00000 0.00000 0.00000 0.00001 2.05949 R70 2.89177 -0.00007 0.00000 0.00001 0.00001 2.89178 R71 2.08130 0.00000 0.00003 0.00000 0.00004 2.08134 R72 2.68792 -0.00002 -0.00003 -0.00013 -0.00016 2.68776 R73 2.89123 0.00000 -0.00009 -0.00002 -0.00011 2.89112 R74 2.91049 -0.00004 -0.00002 -0.00008 -0.00010 2.91039 R75 2.06833 -0.00001 -0.00001 -0.00002 -0.00002 2.06830 R76 2.67520 0.00001 0.00007 0.00001 0.00008 2.67528 R77 2.67281 -0.00002 -0.00006 -0.00004 -0.00010 2.67271 R78 2.91195 -0.00001 -0.00002 -0.00001 -0.00003 2.91192 R79 2.07021 -0.00001 0.00000 -0.00003 -0.00003 2.07018 R80 2.66339 0.00001 0.00002 0.00005 0.00007 2.66346 R81 2.90866 0.00004 -0.00002 0.00006 0.00004 2.90870 R82 2.06948 -0.00001 0.00000 -0.00001 -0.00001 2.06947 R83 2.69290 0.00013 0.00008 0.00006 0.00014 2.69304 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-0.00029 0.00004 -0.00025 1.54447 D93 -2.64412 0.00004 -0.00030 0.00039 0.00009 -2.64403 D94 1.59798 0.00002 -0.00007 -0.00051 -0.00057 1.59740 D95 -2.70351 0.00001 -0.00015 -0.00031 -0.00046 -2.70397 D96 -0.60916 0.00002 -0.00016 0.00003 -0.00013 -0.60929 D97 -2.60213 -0.00001 0.00014 -0.00067 -0.00053 -2.60266 D98 -0.62043 -0.00002 0.00006 -0.00048 -0.00042 -0.62085 D99 1.47391 -0.00001 0.00005 -0.00014 -0.00009 1.47383 D100 1.24612 0.00006 0.00197 0.00223 0.00420 1.25031 D101 -2.95157 0.00005 0.00162 0.00268 0.00430 -2.94728 D102 -0.88336 0.00006 0.00189 0.00261 0.00450 -0.87887 D103 -1.09162 0.00005 0.00054 0.00238 0.00292 -1.08870 D104 1.02942 -0.00001 0.00018 0.00128 0.00146 1.03088 D105 3.07444 0.00002 0.00019 0.00156 0.00174 3.07618 D106 -3.07774 0.00004 0.00080 0.00214 0.00295 -3.07479 D107 -0.95670 -0.00001 0.00045 0.00104 0.00149 -0.95521 D108 1.08832 0.00001 0.00045 0.00132 0.00177 1.09009 D109 1.14875 0.00002 0.00069 0.00194 0.00263 1.15138 D110 -3.01340 -0.00004 0.00034 0.00083 0.00117 -3.01223 D111 -0.96838 -0.00001 0.00034 0.00111 0.00146 -0.96692 D112 -1.02292 0.00002 0.00111 0.00020 0.00131 -1.02161 D113 3.00975 0.00001 0.00110 0.00074 0.00184 3.01159 D114 1.01721 0.00001 0.00096 0.00057 0.00153 1.01874 D115 2.08804 0.00003 0.00068 -0.00072 -0.00005 2.08800 D116 -2.18671 0.00005 0.00104 -0.00071 0.00034 -2.18637 D117 -0.03408 -0.00001 0.00119 -0.00069 0.00050 -0.03359 D118 -3.12849 0.00000 0.00027 -0.00034 -0.00007 -3.12856 D119 -0.01645 -0.00002 -0.00067 0.00073 0.00007 -0.01638 D120 1.05397 0.00001 -0.00003 -0.00012 -0.00015 1.05382 D121 3.13758 0.00000 -0.00004 -0.00013 -0.00018 3.13741 D122 -1.05804 0.00001 -0.00001 -0.00013 -0.00014 -1.05819 D123 2.91356 -0.00005 0.00123 -0.00012 0.00111 2.91467 D124 0.86206 0.00002 0.00084 -0.00007 0.00077 0.86283 D125 -1.25129 0.00002 0.00084 -0.00006 0.00078 -1.25051 D126 0.82407 -0.00005 0.00103 -0.00012 0.00091 0.82498 D127 -1.22742 0.00002 0.00065 -0.00007 0.00057 -1.22685 D128 2.94241 0.00001 0.00064 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0.00052 -0.00063 -0.00011 1.15477 D147 -2.99839 0.00002 0.00088 -0.00039 0.00049 -2.99790 D148 1.19723 0.00000 0.00084 -0.00069 0.00015 1.19738 D149 -0.91604 0.00002 0.00101 -0.00082 0.00020 -0.91584 D150 0.33261 0.00003 -0.00028 0.00122 0.00094 0.33355 D151 -1.78490 0.00002 -0.00074 0.00116 0.00042 -1.78448 D152 2.41174 0.00000 -0.00065 0.00117 0.00052 2.41226 D153 -2.45356 0.00000 0.00043 0.00033 0.00077 -2.45279 D154 -0.35682 0.00002 0.00071 0.00049 0.00120 -0.35562 D155 1.70807 0.00000 0.00060 0.00041 0.00101 1.70907 D156 0.39795 -0.00006 0.00006 -0.00095 -0.00089 0.39706 D157 2.43836 -0.00003 0.00008 -0.00098 -0.00091 2.43745 D158 -1.73830 0.00002 -0.00013 -0.00098 -0.00112 -1.73941 D159 2.45704 -0.00003 0.00016 -0.00054 -0.00038 2.45666 D160 -1.78574 0.00000 0.00017 -0.00057 -0.00040 -1.78614 D161 0.32080 0.00005 -0.00004 -0.00057 -0.00061 0.32019 D162 -1.71966 -0.00005 0.00003 -0.00053 -0.00050 -1.72016 D163 0.32075 -0.00002 0.00005 -0.00056 -0.00051 0.32023 D164 2.42728 0.00004 -0.00016 -0.00056 -0.00072 2.42656 D165 0.82839 -0.00001 0.00023 -0.00082 -0.00060 0.82779 D166 2.96610 -0.00001 0.00037 -0.00093 -0.00056 2.96553 D167 -1.23379 -0.00001 0.00030 -0.00098 -0.00068 -1.23447 D168 -1.41642 -0.00010 -0.00060 0.00053 -0.00007 -1.41650 D169 0.60444 0.00002 -0.00051 0.00090 0.00039 0.60483 D170 2.71774 -0.00002 -0.00069 0.00065 -0.00005 2.71769 D171 2.83907 -0.00008 -0.00056 0.00073 0.00017 2.83924 D172 -1.42325 0.00003 -0.00047 0.00110 0.00063 -1.42262 D173 0.69004 0.00000 -0.00065 0.00085 0.00020 0.69024 D174 0.75034 -0.00005 -0.00071 0.00073 0.00003 0.75037 D175 2.77120 0.00007 -0.00061 0.00110 0.00049 2.77169 D176 -1.39868 0.00003 -0.00080 0.00085 0.00005 -1.39863 D177 -1.19283 -0.00003 -0.00120 -0.00199 -0.00319 -1.19602 D178 2.91694 -0.00002 -0.00133 -0.00194 -0.00327 2.91366 D179 0.86586 0.00000 -0.00149 -0.00204 -0.00353 0.86233 D180 2.52937 -0.00001 0.00043 0.00022 0.00064 2.53001 D181 -1.65181 -0.00002 0.00014 0.00015 0.00029 -1.65152 D182 0.46621 0.00001 0.00033 0.00029 0.00062 0.46683 D183 3.06310 0.00000 -0.00005 0.00020 0.00015 3.06325 D184 -0.04531 -0.00002 -0.00001 0.00048 0.00047 -0.04485 D185 -0.96966 0.00007 0.00025 0.00130 0.00155 -0.96812 D186 1.14028 0.00007 0.00025 0.00130 0.00155 1.14183 D187 -3.05411 0.00005 0.00024 0.00126 0.00151 -3.05260 D188 -3.04867 -0.00001 -0.00046 0.00007 -0.00039 -3.04906 D189 1.13047 0.00001 0.00007 0.00008 0.00015 1.13062 D190 -0.98653 0.00000 -0.00023 -0.00001 -0.00024 -0.98677 D191 1.13126 -0.00002 -0.00045 -0.00005 -0.00050 1.13076 D192 -0.97279 0.00000 0.00008 -0.00004 0.00004 -0.97275 D193 -3.08979 -0.00001 -0.00022 -0.00013 -0.00035 -3.09014 D194 -1.01120 -0.00002 -0.00053 -0.00013 -0.00066 -1.01186 D195 -3.11525 0.00000 0.00000 -0.00013 -0.00012 -3.11537 D196 1.05094 -0.00001 -0.00030 -0.00021 -0.00051 1.05043 D197 1.03536 0.00000 0.00002 -0.00004 -0.00002 1.03534 D198 -1.04924 0.00001 0.00010 -0.00007 0.00003 -1.04921 D199 -3.09624 0.00001 0.00018 -0.00016 0.00002 -3.09622 D200 2.70041 0.00000 -0.00096 -0.00217 -0.00313 2.69728 D201 -0.48956 -0.00001 -0.00055 -0.00258 -0.00313 -0.49270 D202 -1.53439 -0.00001 -0.00103 -0.00236 -0.00339 -1.53778 D203 1.55882 -0.00002 -0.00062 -0.00277 -0.00339 1.55543 D204 0.54312 0.00000 -0.00103 -0.00217 -0.00320 0.53992 D205 -2.64685 -0.00001 -0.00062 -0.00258 -0.00320 -2.65006 D206 2.96499 0.00001 0.00034 0.00014 0.00048 2.96547 D207 0.90618 0.00001 0.00035 0.00007 0.00042 0.90660 D208 -1.12185 0.00000 0.00038 0.00003 0.00041 -1.12144 D209 0.93249 0.00000 0.00028 0.00017 0.00044 0.93293 D210 -1.12632 0.00000 0.00028 0.00010 0.00039 -1.12593 D211 3.12884 0.00000 0.00031 0.00006 0.00038 3.12921 D212 -1.21680 -0.00001 0.00037 0.00003 0.00040 -1.21640 D213 3.00757 -0.00001 0.00038 -0.00003 0.00034 3.00791 D214 0.97954 -0.00001 0.00041 -0.00007 0.00033 0.97987 D215 -1.01906 0.00000 -0.00019 -0.00001 -0.00020 -1.01926 D216 -3.10958 0.00000 -0.00019 0.00005 -0.00014 -3.10972 D217 1.06434 -0.00003 -0.00029 -0.00003 -0.00032 1.06402 D218 -2.89940 0.00000 -0.00013 -0.00002 -0.00014 -2.89954 D219 -0.80819 -0.00002 -0.00011 -0.00013 -0.00024 -0.80844 D220 1.23434 0.00002 0.00006 -0.00001 0.00005 1.23439 D221 -0.88679 -0.00001 -0.00024 -0.00028 -0.00052 -0.88731 D222 1.18724 0.00000 -0.00004 -0.00029 -0.00033 1.18691 D223 -3.05824 -0.00001 0.00003 -0.00026 -0.00023 -3.05847 D224 1.16332 0.00000 -0.00027 -0.00028 -0.00056 1.16276 D225 -3.04584 0.00000 -0.00008 -0.00029 -0.00037 -3.04620 D226 -1.00813 -0.00001 -0.00001 -0.00026 -0.00026 -1.00839 D227 -3.05986 0.00000 -0.00028 -0.00018 -0.00045 -3.06031 D228 -0.98583 0.00000 -0.00008 -0.00018 -0.00026 -0.98610 D229 1.05188 0.00000 -0.00001 -0.00015 -0.00016 1.05171 D230 -0.82872 0.00000 -0.00039 -0.00047 -0.00087 -0.82958 D231 1.33717 0.00000 -0.00040 -0.00059 -0.00100 1.33618 D232 -2.86763 0.00000 -0.00037 -0.00047 -0.00084 -2.86847 D233 -1.16001 0.00005 0.00042 0.00020 0.00062 -1.15939 D234 0.91377 0.00001 0.00004 0.00020 0.00024 0.91401 D235 3.01841 0.00001 0.00023 0.00017 0.00040 3.01881 D236 3.04253 0.00005 0.00043 0.00025 0.00068 3.04321 D237 -1.16687 0.00001 0.00006 0.00024 0.00030 -1.16657 D238 0.93777 0.00001 0.00025 0.00021 0.00046 0.93823 D239 1.02309 0.00005 0.00033 0.00004 0.00036 1.02345 D240 3.09687 0.00001 -0.00005 0.00003 -0.00002 3.09685 D241 -1.08167 0.00001 0.00014 0.00000 0.00014 -1.08153 D242 0.98891 0.00002 -0.00055 -0.00058 -0.00113 0.98778 D243 -1.17603 0.00003 -0.00039 -0.00044 -0.00084 -1.17686 D244 3.05996 0.00002 -0.00060 -0.00061 -0.00121 3.05874 D245 3.09961 0.00000 0.00018 -0.00023 -0.00005 3.09956 D246 0.00774 0.00001 -0.00024 0.00020 -0.00004 0.00770 D247 1.06176 0.00000 0.00004 0.00000 0.00004 1.06180 D248 -3.13655 0.00000 0.00004 0.00002 0.00006 -3.13649 D249 -1.04791 0.00001 0.00005 0.00004 0.00009 -1.04782 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.028740 0.001800 NO RMS Displacement 0.004596 0.001200 NO Predicted change in Energy=-3.633376D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 17:53:43 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.340859 -0.625925 2.004974 2 6 0 -4.574796 -0.772237 -0.100737 3 6 0 -5.745870 -0.178806 0.698173 4 6 0 -5.796203 -0.765888 2.109818 5 6 0 -4.445676 -0.606201 2.765228 6 1 0 -6.669412 -0.456099 0.170419 7 1 0 -6.556675 -0.213303 2.676072 8 1 0 -4.375487 -0.413284 3.829210 9 1 0 -4.786136 -1.786829 -0.434880 10 8 0 -3.341424 -0.823637 0.660689 11 8 0 -4.334441 0.100047 -1.173847 12 8 0 -5.617997 1.222467 0.828852 13 1 0 -5.427266 1.553634 -0.064343 14 8 0 -6.165831 -2.136933 1.942965 15 1 0 -6.261852 -2.539648 2.819948 16 6 0 -1.959012 -0.269003 2.477528 17 8 0 -1.519022 -0.663044 3.674931 18 8 0 -1.231936 0.429163 1.788329 19 6 0 -2.085740 -1.751268 4.433049 20 1 0 -2.647615 -2.435074 3.795136 21 1 0 -1.236807 -2.265381 4.885814 22 1 0 -2.730971 -1.352698 5.219783 23 6 0 -2.873209 0.705615 -3.002458 24 6 0 -1.363256 -0.651003 -1.749464 25 6 0 -2.083406 -1.992515 -1.989079 26 6 0 -3.405551 -1.707992 -2.730002 27 6 0 -3.960942 -0.299118 -2.508905 28 1 0 -3.023899 0.873250 -4.073876 29 1 0 -2.299538 -2.424233 -1.003157 30 1 0 -3.138774 -1.731169 -3.798037 31 1 0 -4.855417 -0.185519 -3.128506 32 1 0 -1.798804 -0.204065 -0.853731 33 8 0 -1.547244 0.221129 -2.867405 34 8 0 0.007161 -0.722930 -1.458148 35 8 0 -1.387817 -2.917485 -2.802282 36 1 0 -0.629825 -3.257551 -2.281914 37 8 0 -4.415955 -2.663779 -2.459314 38 1 0 -4.064683 -3.530296 -2.724245 39 6 0 -3.007224 2.063748 -2.295331 40 8 0 -4.137530 2.674098 -2.647138 41 8 0 -2.176857 2.535146 -1.540059 42 6 0 1.930549 0.105684 -2.632715 43 6 0 2.698736 -0.512753 -0.392139 44 6 0 2.967879 -1.855566 -1.076309 45 6 0 1.808280 -2.281526 -2.013189 46 6 0 0.955880 -1.077960 -2.479966 47 1 0 2.789375 -0.229067 -3.227862 48 1 0 3.078491 -2.599523 -0.273325 49 1 0 2.281666 -2.711452 -2.905637 50 1 0 0.449742 -1.294586 -3.420324 51 1 0 1.867097 -0.618708 0.314060 52 8 0 2.367796 0.524078 -1.337351 53 8 0 3.860293 -0.118876 0.276435 54 8 0 4.137418 -1.778975 -1.874302 55 1 0 4.825712 -1.358776 -1.329464 56 8 0 0.947731 -3.235382 -1.389573 57 1 0 1.439303 -4.066343 -1.287247 58 6 0 1.326178 1.273725 -3.404293 59 8 0 1.185582 2.399858 -2.670988 60 8 0 1.042737 1.179801 -4.573195 61 6 0 0.708698 3.548983 -3.412464 62 1 0 1.361562 3.739461 -4.265893 63 1 0 -0.309754 3.370602 -3.761403 64 1 0 0.739865 4.381082 -2.709342 65 6 0 4.891297 0.056468 2.434155 66 6 0 6.180474 1.960171 1.838244 67 6 0 5.061626 2.544468 0.955795 68 6 0 3.689722 2.031331 1.434338 69 6 0 3.708720 0.498151 1.569206 70 1 0 4.731111 0.446700 3.451569 71 1 0 5.226650 2.189362 -0.067322 72 1 0 3.472570 2.461256 2.417849 73 1 0 2.777815 0.144875 2.026828 74 1 0 7.160454 2.173152 1.399829 75 8 0 6.122827 0.547992 1.919681 76 8 0 6.039466 2.580315 3.101528 77 1 0 6.842991 2.415427 3.620657 78 8 0 5.141954 3.950942 0.912076 79 1 0 5.248568 4.249596 1.831966 80 8 0 2.628824 2.456783 0.583235 81 1 0 2.839364 2.149284 -0.319848 82 6 0 4.944162 -1.468422 2.546235 83 8 0 6.174175 -1.916436 2.794348 84 8 0 3.951785 -2.165598 2.467764 85 6 0 6.299482 -3.343437 2.968234 86 1 0 5.984003 -3.864576 2.061193 87 1 0 7.356693 -3.517376 3.164237 88 1 0 5.687669 -3.678559 3.809114 89 6 0 -4.383845 3.976043 -2.065166 90 1 0 -3.588159 4.669370 -2.345870 91 1 0 -5.338806 4.298383 -2.477054 92 1 0 -4.435591 3.899552 -0.976325 93 19 0 -0.001088 1.875744 -0.049129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761067 0.0356071 0.0326175 Leave Link 202 at Thu Oct 23 17:53:43 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9275.8252201689 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= 93 NActive= 93 NUniq= 93 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 Oct 23 17:53:43 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 815 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 17:53:50 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 17:53:50 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000328 -0.000093 0.000822 Rot= 1.000000 -0.000050 -0.000011 -0.000011 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87211909719 Leave Link 401 at Thu Oct 23 17:54:31 2014, MaxMem= 1048576000 cpu: 326.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10164444721 DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10164444721 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 5.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.19D-03 OVMax= 1.52D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 E= -3496.10174573017 Delta-E= -0.000101282953 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10174573017 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 5.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01 0.105D+01 Coeff: -0.525D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=2.80D-04 DE=-1.01D-04 OVMax= 4.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 1.07D+00 E= -3496.10174488236 Delta-E= 0.000000847807 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10174573017 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.678D+00 0.374D+00 Coeff: -0.518D-01 0.678D+00 0.374D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.36D-04 DE= 8.48D-07 OVMax= 3.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.57D-07 CP: 1.00D+00 1.08D+00 4.27D-01 E= -3496.10174738821 Delta-E= -0.000002505854 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10174738821 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.246D+00 0.203D+00 0.572D+00 Coeff: -0.206D-01 0.246D+00 0.203D+00 0.572D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=5.56D-05 DE=-2.51D-06 OVMax= 8.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.84D-07 CP: 1.00D+00 1.09D+00 4.54D-01 6.90D-01 E= -3496.10174747298 Delta-E= -0.000000084767 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10174747298 IErMin= 5 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.675D-01 0.806D-01 0.370D+00 0.488D+00 Coeff: -0.613D-02 0.675D-01 0.806D-01 0.370D+00 0.488D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.00D-05 DE=-8.48D-08 OVMax= 3.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.99D-08 CP: 1.00D+00 1.09D+00 4.66D-01 7.83D-01 6.06D-01 E= -3496.10174749910 Delta-E= -0.000000026124 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10174749910 IErMin= 6 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-03 0.644D-02 0.183D-01 0.118D+00 0.224D+00 0.634D+00 Coeff: -0.865D-03 0.644D-02 0.183D-01 0.118D+00 0.224D+00 0.634D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=5.22D-06 DE=-2.61D-08 OVMax= 6.88D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 1.00D+00 1.09D+00 4.70D-01 7.93D-01 6.44D-01 CP: 7.05D-01 E= -3496.10174749940 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10174749940 IErMin= 7 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-03-0.656D-02-0.678D-03 0.183D-01 0.682D-01 0.390D+00 Coeff-Com: 0.530D+00 Coeff: 0.371D-03-0.656D-02-0.678D-03 0.183D-01 0.682D-01 0.390D+00 Coeff: 0.530D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=2.68D-06 DE=-2.95D-10 OVMax= 3.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.09D+00 4.70D-01 7.97D-01 6.54D-01 CP: 7.84D-01 6.09D-01 E= -3496.10174749960 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10174749960 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 3.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.490D-02-0.210D-02 0.120D-02 0.234D-01 0.192D+00 Coeff-Com: 0.340D+00 0.449D+00 Coeff: 0.322D-03-0.490D-02-0.210D-02 0.120D-02 0.234D-01 0.192D+00 Coeff: 0.340D+00 0.449D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.39D-09 MaxDP=8.32D-07 DE=-2.02D-10 OVMax= 1.43D-06 SCF Done: E(RB3LYP) = -3496.10174750 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0075 KE= 3.470062525337D+03 PE=-2.672408455400D+04 EE= 1.048209506099D+04 Leave Link 502 at Thu Oct 23 18:01:29 2014, MaxMem= 1048576000 cpu: 3332.3 (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 Oct 23 18:01:30 2014, MaxMem= 1048576000 cpu: 7.2 (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 Oct 23 18:01:30 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 18:03:33 2014, MaxMem= 1048576000 cpu: 985.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.81756966D-01-3.22934625D-01 1.75329681D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007765 0.000076505 0.000129850 2 6 -0.000078717 -0.000005811 0.000046432 3 6 0.000004177 -0.000008011 -0.000038077 4 6 -0.000004401 0.000040712 -0.000028265 5 6 0.000018371 -0.000013248 -0.000027778 6 1 -0.000001378 0.000011104 0.000004125 7 1 0.000004243 -0.000014530 0.000006075 8 1 -0.000012980 0.000027083 -0.000030084 9 1 0.000000109 -0.000000190 -0.000040858 10 8 -0.000021455 0.000012550 -0.000088853 11 8 0.000187690 -0.000063670 0.000089986 12 8 -0.000023353 0.000001682 -0.000032007 13 1 0.000024014 -0.000003682 0.000006422 14 8 0.000013627 -0.000030894 -0.000019319 15 1 -0.000023815 0.000005317 0.000009011 16 6 -0.000028482 -0.000087914 -0.000148598 17 8 0.000070088 -0.000012384 0.000034799 18 8 0.000019310 0.000049091 0.000036654 19 6 0.000004841 0.000038031 -0.000019911 20 1 0.000004465 0.000002358 -0.000000341 21 1 0.000006555 0.000024077 0.000007080 22 1 -0.000009329 -0.000023845 0.000019006 23 6 -0.000018436 -0.000047045 0.000061657 24 6 0.000024401 -0.000039242 0.000166741 25 6 -0.000053057 -0.000068024 -0.000112526 26 6 0.000060351 -0.000047313 0.000012517 27 6 -0.000097534 0.000080698 -0.000131383 28 1 0.000003635 -0.000023608 -0.000001315 29 1 -0.000004145 0.000009661 0.000006144 30 1 -0.000013977 0.000003860 0.000008003 31 1 -0.000002234 -0.000000271 0.000015605 32 1 -0.000018444 0.000047996 -0.000017815 33 8 0.000005840 0.000032526 -0.000073628 34 8 -0.000046628 0.000008477 0.000041247 35 8 -0.000033266 -0.000024639 0.000118158 36 1 0.000034887 0.000030344 -0.000041950 37 8 0.000055450 0.000020166 0.000029399 38 1 0.000003574 -0.000012734 0.000003907 39 6 -0.000088981 0.000029946 0.000059415 40 8 0.000103276 -0.000066738 -0.000016094 41 8 0.000073744 0.000000651 0.000001772 42 6 -0.000075412 -0.000028469 0.000003324 43 6 0.000010301 0.000026633 -0.000118129 44 6 -0.000064595 0.000055302 0.000032890 45 6 0.000009646 -0.000023440 -0.000005506 46 6 0.000008565 0.000048535 -0.000044043 47 1 0.000026467 0.000022129 -0.000013165 48 1 0.000019697 -0.000000375 -0.000003014 49 1 -0.000015804 0.000003568 -0.000002691 50 1 0.000022745 -0.000013969 -0.000001643 51 1 -0.000016550 -0.000026936 0.000011626 52 8 0.000013693 -0.000066700 0.000047353 53 8 -0.000009181 0.000000586 0.000039105 54 8 0.000048806 -0.000041327 0.000010289 55 1 0.000015355 0.000016255 0.000000899 56 8 -0.000098118 0.000034362 -0.000029315 57 1 0.000011047 0.000005767 0.000009973 58 6 0.000194061 0.000141276 -0.000014380 59 8 -0.000136574 -0.000100491 0.000051769 60 8 -0.000041981 -0.000062108 -0.000022189 61 6 0.000106979 0.000022791 -0.000028831 62 1 -0.000029262 -0.000028779 -0.000014737 63 1 -0.000029697 0.000008965 0.000031945 64 1 0.000011861 -0.000012728 0.000006518 65 6 -0.000002676 0.000026269 -0.000018068 66 6 0.000009180 -0.000010533 -0.000008900 67 6 0.000015531 0.000000376 0.000009782 68 6 0.000030102 0.000006039 0.000061152 69 6 0.000068595 0.000009592 0.000013555 70 1 -0.000018996 -0.000001590 -0.000008908 71 1 -0.000004821 0.000002148 0.000001966 72 1 -0.000000800 -0.000011498 -0.000006320 73 1 -0.000019980 -0.000002804 0.000004842 74 1 -0.000005839 -0.000000499 0.000002004 75 8 -0.000000561 0.000026738 -0.000013604 76 8 -0.000011908 0.000015384 0.000006331 77 1 0.000006108 -0.000003397 0.000007265 78 8 -0.000011407 -0.000006221 -0.000016547 79 1 0.000006987 -0.000011110 0.000005006 80 8 -0.000058732 0.000040429 -0.000008813 81 1 -0.000057037 -0.000011573 -0.000059841 82 6 0.000002215 -0.000029638 0.000020176 83 8 -0.000025523 0.000063609 -0.000020471 84 8 -0.000004213 -0.000005817 0.000000534 85 6 0.000005605 -0.000084453 0.000023194 86 1 -0.000001445 0.000014215 0.000002002 87 1 -0.000005478 0.000013301 0.000003569 88 1 -0.000001792 0.000010900 -0.000002469 89 6 -0.000020178 0.000037592 0.000020553 90 1 -0.000003901 -0.000006360 -0.000011525 91 1 0.000001367 0.000001267 -0.000001173 92 1 0.000003640 -0.000005609 -0.000008786 93 19 -0.000010359 -0.000016647 0.000010243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194061 RMS 0.000043719 Leave Link 716 at Thu Oct 23 18:03:33 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 0.000198063 RMS 0.000046179 Search for a local minimum. Step number 48 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46179D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 DE= -2.57D-06 DEPred=-3.63D-06 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 6.0000D-01 8.8783D-02 Trust test= 7.06D-01 RLast= 2.96D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 0 -1 0 0 -1 ITU= 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 0 ITU= 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00053 0.00231 0.00280 0.00393 0.00442 Eigenvalues --- 0.00458 0.00502 0.00509 0.00546 0.00606 Eigenvalues --- 0.00647 0.00757 0.01033 0.01106 0.01222 Eigenvalues --- 0.01270 0.01311 0.01382 0.01412 0.01494 Eigenvalues --- 0.01510 0.01512 0.01527 0.01557 0.01571 Eigenvalues --- 0.01581 0.01675 0.01686 0.01708 0.01733 Eigenvalues --- 0.01848 0.02037 0.02055 0.02134 0.02217 Eigenvalues --- 0.02222 0.02252 0.02463 0.02712 0.02743 Eigenvalues --- 0.03155 0.03280 0.03376 0.03511 0.03567 Eigenvalues --- 0.03735 0.03817 0.03904 0.04310 0.04373 Eigenvalues --- 0.04474 0.04513 0.04557 0.04616 0.04623 Eigenvalues --- 0.04707 0.04817 0.04908 0.04921 0.04985 Eigenvalues --- 0.05059 0.05118 0.05214 0.05290 0.05301 Eigenvalues --- 0.05490 0.05521 0.05632 0.05668 0.05698 Eigenvalues --- 0.05777 0.05973 0.06185 0.06250 0.06282 Eigenvalues --- 0.06399 0.06554 0.06640 0.06752 0.06873 Eigenvalues --- 0.07050 0.07073 0.07126 0.07192 0.07206 Eigenvalues --- 0.07291 0.07477 0.07542 0.07594 0.07728 Eigenvalues --- 0.07949 0.08157 0.08438 0.08651 0.09181 Eigenvalues --- 0.09739 0.09745 0.09894 0.10078 0.10292 Eigenvalues --- 0.10331 0.10346 0.10390 0.10675 0.10784 Eigenvalues --- 0.10793 0.10802 0.10834 0.11298 0.11557 Eigenvalues --- 0.12146 0.12181 0.13057 0.13956 0.14638 Eigenvalues --- 0.14864 0.15224 0.15749 0.15766 0.15876 Eigenvalues --- 0.15933 0.15962 0.15985 0.15990 0.15996 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16014 0.16016 0.16026 0.16033 0.16059 Eigenvalues --- 0.16116 0.16194 0.16281 0.16801 0.17102 Eigenvalues --- 0.17283 0.17395 0.17442 0.18269 0.18639 Eigenvalues --- 0.18909 0.19210 0.19499 0.19668 0.19749 Eigenvalues --- 0.20213 0.20308 0.20511 0.20804 0.21218 Eigenvalues --- 0.21746 0.23180 0.23489 0.23779 0.24144 Eigenvalues --- 0.24348 0.24622 0.24817 0.24936 0.24984 Eigenvalues --- 0.25002 0.25030 0.25091 0.25253 0.25340 Eigenvalues --- 0.25515 0.25888 0.26071 0.26156 0.26194 Eigenvalues --- 0.26258 0.26467 0.26595 0.27127 0.27191 Eigenvalues --- 0.27365 0.27779 0.28727 0.29049 0.29491 Eigenvalues --- 0.29664 0.30548 0.30630 0.30923 0.31154 Eigenvalues --- 0.31252 0.31460 0.31511 0.31592 0.31616 Eigenvalues --- 0.31647 0.31699 0.31739 0.31848 0.31918 Eigenvalues --- 0.31938 0.31949 0.31968 0.32098 0.32224 Eigenvalues --- 0.32710 0.33373 0.33532 0.33784 0.33995 Eigenvalues --- 0.34222 0.34226 0.34236 0.34238 0.34241 Eigenvalues --- 0.34334 0.34364 0.34429 0.34454 0.34464 Eigenvalues --- 0.35568 0.37890 0.38629 0.39240 0.39629 Eigenvalues --- 0.39931 0.40600 0.40834 0.41661 0.41978 Eigenvalues --- 0.42431 0.42943 0.43079 0.43143 0.43288 Eigenvalues --- 0.43332 0.43681 0.44047 0.44223 0.44310 Eigenvalues --- 0.44441 0.44920 0.45387 0.45609 0.45791 Eigenvalues --- 0.46421 0.47818 0.49455 0.50698 0.51230 Eigenvalues --- 0.52318 0.52845 0.54121 0.55388 0.56509 Eigenvalues --- 0.57519 0.57765 0.57978 0.58032 0.58071 Eigenvalues --- 0.58126 0.58176 0.62086 0.63934 0.68045 Eigenvalues --- 0.79432 0.87348 0.96455 0.97317 0.98796 Eigenvalues --- 0.99827 2.58856 5.21783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.33941040D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.17D-05 SmlDif= 1.00D-05 RMS Error= 0.8033715151D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.85927 0.33544 -0.21584 -0.12557 0.14669 Iteration 1 RMS(Cart)= 0.00409242 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 ITry= 1 IFail=0 DXMaxC= 2.22D-02 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 2.53463 0.00001 -0.00002 0.00000 -0.00002 2.53460 R2 2.56766 -0.00003 0.00002 0.00004 0.00005 2.56771 R3 2.84101 0.00004 -0.00001 0.00000 -0.00001 2.84100 R4 2.90418 -0.00008 -0.00008 0.00003 -0.00004 2.90414 R5 2.05773 0.00001 0.00006 -0.00001 0.00005 2.05778 R6 2.74083 -0.00009 -0.00002 0.00006 0.00004 2.74088 R7 2.65250 -0.00015 -0.00012 -0.00002 -0.00014 2.65236 R8 2.89069 0.00000 0.00001 -0.00001 0.00000 2.89069 R9 2.07728 0.00000 -0.00003 0.00003 0.00000 2.07728 R10 2.67047 -0.00001 0.00001 -0.00002 -0.00001 2.67046 R11 2.85279 0.00009 0.00001 0.00007 0.00008 2.85287 R12 2.07381 -0.00001 0.00000 -0.00001 -0.00001 2.07380 R13 2.70187 0.00003 0.00004 -0.00001 0.00003 2.70190 R14 2.04772 -0.00002 0.00002 -0.00004 -0.00002 2.04770 R15 2.72620 -0.00011 0.00003 -0.00019 -0.00016 2.72604 R16 1.83590 -0.00001 -0.00002 -0.00002 -0.00004 1.83586 R17 1.83264 0.00001 0.00000 -0.00001 -0.00001 1.83263 R18 2.52307 0.00006 0.00003 0.00002 0.00005 2.52312 R19 2.30753 0.00002 -0.00002 0.00003 0.00001 2.30754 R20 2.72550 -0.00002 0.00001 -0.00001 0.00000 2.72550 R21 2.06164 0.00000 -0.00004 0.00005 0.00001 2.06165 R22 2.06144 0.00000 0.00002 -0.00001 0.00000 2.06145 R23 2.06502 0.00001 0.00001 -0.00002 -0.00001 2.06501 R24 2.94957 -0.00009 0.00020 -0.00015 0.00006 2.94963 R25 2.06901 0.00000 -0.00001 0.00000 0.00000 2.06900 R26 2.67992 -0.00010 0.00001 -0.00002 -0.00001 2.67990 R27 2.90460 0.00002 -0.00002 0.00015 0.00013 2.90473 R28 2.91268 0.00000 -0.00002 0.00003 0.00001 2.91269 R29 2.06300 0.00002 -0.00009 0.00005 -0.00004 2.06296 R30 2.70188 0.00004 -0.00005 -0.00001 -0.00006 2.70183 R31 2.65107 -0.00016 0.00004 0.00003 0.00008 2.65114 R32 2.91409 -0.00010 -0.00007 -0.00016 -0.00022 2.91387 R33 2.07452 0.00000 -0.00001 0.00002 0.00002 2.07453 R34 2.67295 -0.00005 -0.00001 0.00001 0.00001 2.67296 R35 2.89213 0.00003 0.00002 0.00013 0.00016 2.89228 R36 2.08076 -0.00001 -0.00002 0.00002 0.00000 2.08076 R37 2.67763 -0.00004 -0.00003 -0.00005 -0.00009 2.67754 R38 2.06741 -0.00001 -0.00002 0.00003 0.00002 2.06743 R39 5.41293 -0.00002 -0.00004 0.00046 0.00042 5.41334 R40 2.71899 -0.00001 -0.00009 0.00001 -0.00008 2.71891 R41 1.85249 -0.00001 -0.00001 0.00000 -0.00001 1.85248 R42 1.83647 0.00001 0.00000 0.00000 0.00000 1.83647 R43 2.51687 -0.00008 -0.00005 0.00003 -0.00002 2.51685 R44 2.30063 0.00005 0.00001 -0.00002 -0.00002 2.30061 R45 2.73484 0.00004 -0.00002 0.00002 0.00000 2.73484 R46 2.91185 -0.00006 -0.00004 -0.00004 -0.00008 2.91177 R47 2.07340 0.00002 0.00001 0.00001 0.00002 2.07342 R48 2.70185 -0.00008 -0.00002 -0.00015 -0.00017 2.70168 R49 2.88139 -0.00005 0.00006 -0.00010 -0.00004 2.88135 R50 2.89299 -0.00001 -0.00007 -0.00001 -0.00008 2.89291 R51 2.07144 0.00002 0.00003 0.00007 0.00009 2.07154 R52 2.72407 -0.00012 -0.00009 -0.00018 -0.00027 2.72380 R53 2.63977 -0.00006 0.00003 0.00006 0.00009 2.63985 R54 2.92990 0.00004 -0.00005 0.00007 0.00001 2.92991 R55 2.07912 0.00000 0.00001 0.00000 0.00001 2.07913 R56 2.67947 0.00005 0.00000 0.00010 0.00010 2.67957 R57 2.92330 -0.00007 0.00003 0.00002 0.00005 2.92335 R58 2.07474 -0.00001 -0.00001 0.00000 -0.00002 2.07472 R59 2.69859 0.00001 0.00005 0.00010 0.00014 2.69874 R60 2.05917 -0.00001 0.00002 0.00001 0.00002 2.05920 R61 2.72209 -0.00001 0.00003 -0.00003 0.00000 2.72209 R62 1.83913 0.00002 0.00000 0.00001 0.00001 1.83913 R63 1.83470 0.00000 0.00000 -0.00001 -0.00001 1.83469 R64 2.55335 -0.00004 -0.00001 -0.00002 -0.00003 2.55332 R65 2.27984 0.00004 -0.00001 0.00003 0.00003 2.27986 R66 2.73697 -0.00002 -0.00001 0.00000 -0.00001 2.73696 R67 2.06219 -0.00001 -0.00001 -0.00004 -0.00005 2.06214 R68 2.06216 0.00002 0.00003 0.00002 0.00005 2.06221 R69 2.05949 0.00000 0.00001 0.00000 0.00001 2.05950 R70 2.89178 -0.00006 -0.00007 -0.00003 -0.00010 2.89168 R71 2.08134 -0.00001 0.00000 0.00002 0.00003 2.08136 R72 2.68776 0.00001 0.00000 -0.00004 -0.00004 2.68772 R73 2.89112 0.00003 -0.00001 0.00005 0.00004 2.89117 R74 2.91039 0.00000 0.00000 0.00001 0.00001 2.91039 R75 2.06830 -0.00001 -0.00001 0.00002 0.00001 2.06831 R76 2.67528 0.00000 0.00001 0.00000 0.00001 2.67529 R77 2.67271 0.00002 0.00000 -0.00002 -0.00002 2.67269 R78 2.91192 0.00000 0.00004 -0.00002 0.00001 2.91193 R79 2.07018 0.00000 -0.00002 0.00003 0.00001 2.07019 R80 2.66346 -0.00002 0.00000 -0.00001 -0.00001 2.66345 R81 2.90870 0.00001 0.00010 0.00000 0.00010 2.90880 R82 2.06947 -0.00001 0.00000 0.00000 0.00000 2.06948 R83 2.69304 0.00014 0.00006 0.00012 0.00018 2.69322 R84 2.07079 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0.46672 D183 3.06325 0.00001 -0.00003 0.00055 0.00052 3.06377 D184 -0.04485 -0.00003 -0.00030 -0.00107 -0.00137 -0.04622 D185 -0.96812 0.00006 0.00256 0.00366 0.00621 -0.96191 D186 1.14183 0.00007 0.00257 0.00374 0.00630 1.14813 D187 -3.05260 0.00004 0.00247 0.00347 0.00594 -3.04666 D188 -3.04906 0.00001 0.00049 -0.00092 -0.00043 -3.04949 D189 1.13062 -0.00001 0.00024 -0.00044 -0.00020 1.13042 D190 -0.98677 0.00001 0.00030 -0.00066 -0.00036 -0.98713 D191 1.13076 0.00001 0.00040 -0.00090 -0.00050 1.13026 D192 -0.97275 0.00000 0.00016 -0.00042 -0.00026 -0.97301 D193 -3.09014 0.00001 0.00022 -0.00064 -0.00042 -3.09056 D194 -1.01186 0.00000 0.00051 -0.00110 -0.00058 -1.01244 D195 -3.11537 -0.00002 0.00027 -0.00062 -0.00035 -3.11572 D196 1.05043 0.00000 0.00033 -0.00084 -0.00051 1.04992 D197 1.03534 -0.00001 0.00001 -0.00001 0.00000 1.03534 D198 -1.04921 0.00001 -0.00003 0.00009 0.00007 -1.04914 D199 -3.09622 -0.00002 -0.00006 0.00008 0.00003 -3.09619 D200 2.69728 0.00000 0.00043 -0.00258 -0.00215 2.69513 D201 -0.49270 0.00000 0.00017 -0.00222 -0.00205 -0.49475 D202 -1.53778 -0.00001 0.00043 -0.00275 -0.00231 -1.54010 D203 1.55543 -0.00001 0.00017 -0.00239 -0.00222 1.55321 D204 0.53992 0.00001 0.00049 -0.00265 -0.00217 0.53775 D205 -2.65006 0.00001 0.00023 -0.00230 -0.00207 -2.65213 D206 2.96547 0.00000 -0.00014 0.00035 0.00021 2.96567 D207 0.90660 0.00000 -0.00016 0.00033 0.00017 0.90677 D208 -1.12144 0.00000 -0.00012 0.00031 0.00020 -1.12124 D209 0.93293 0.00001 -0.00007 0.00023 0.00016 0.93309 D210 -1.12593 0.00001 -0.00009 0.00021 0.00012 -1.12581 D211 3.12921 0.00001 -0.00005 0.00019 0.00015 3.12936 D212 -1.21640 0.00000 -0.00013 0.00036 0.00023 -1.21618 D213 3.00791 0.00000 -0.00015 0.00034 0.00019 3.00810 D214 0.97987 0.00000 -0.00011 0.00033 0.00022 0.98009 D215 -1.01926 0.00000 -0.00006 0.00015 0.00009 -1.01918 D216 -3.10972 0.00000 -0.00001 0.00007 0.00006 -3.10965 D217 1.06402 0.00000 0.00001 0.00000 0.00001 1.06403 D218 -2.89954 0.00000 -0.00002 -0.00014 -0.00016 -2.89970 D219 -0.80844 0.00000 -0.00001 -0.00013 -0.00014 -0.80858 D220 1.23439 0.00000 -0.00005 -0.00001 -0.00006 1.23433 D221 -0.88731 0.00001 0.00026 -0.00069 -0.00043 -0.88774 D222 1.18691 0.00000 0.00031 -0.00075 -0.00044 1.18647 D223 -3.05847 0.00000 0.00019 -0.00067 -0.00047 -3.05894 D224 1.16276 0.00001 0.00027 -0.00067 -0.00040 1.16237 D225 -3.04620 0.00000 0.00033 -0.00073 -0.00040 -3.04661 D226 -1.00839 0.00000 0.00021 -0.00065 -0.00044 -1.00883 D227 -3.06031 0.00001 0.00022 -0.00064 -0.00042 -3.06073 D228 -0.98610 0.00000 0.00028 -0.00070 -0.00043 -0.98652 D229 1.05171 0.00000 0.00016 -0.00062 -0.00046 1.05126 D230 -0.82958 0.00000 -0.00017 -0.00005 -0.00022 -0.82980 D231 1.33618 0.00001 -0.00010 -0.00018 -0.00028 1.33589 D232 -2.86847 0.00000 -0.00014 -0.00011 -0.00025 -2.86872 D233 -1.15939 0.00001 -0.00039 0.00130 0.00092 -1.15847 D234 0.91401 0.00000 -0.00028 0.00075 0.00047 0.91448 D235 3.01881 0.00001 -0.00036 0.00090 0.00054 3.01935 D236 3.04321 0.00002 -0.00045 0.00141 0.00096 3.04417 D237 -1.16657 0.00001 -0.00035 0.00086 0.00051 -1.16606 D238 0.93823 0.00001 -0.00043 0.00100 0.00058 0.93881 D239 1.02345 0.00004 -0.00034 0.00132 0.00097 1.02442 D240 3.09685 0.00003 -0.00024 0.00076 0.00052 3.09737 D241 -1.08153 0.00004 -0.00032 0.00091 0.00059 -1.08094 D242 0.98778 0.00001 -0.00022 0.00015 -0.00007 0.98771 D243 -1.17686 0.00001 -0.00028 0.00031 0.00003 -1.17683 D244 3.05874 0.00003 -0.00025 0.00020 -0.00005 3.05869 D245 3.09956 0.00000 -0.00005 0.00019 0.00014 3.09970 D246 0.00770 0.00000 0.00021 -0.00018 0.00004 0.00774 D247 1.06180 0.00000 0.00017 0.00020 0.00037 1.06216 D248 -3.13649 0.00000 0.00015 0.00019 0.00034 -3.13615 D249 -1.04782 0.00000 0.00016 0.00021 0.00037 -1.04745 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.022157 0.001800 NO RMS Displacement 0.004094 0.001200 NO Predicted change in Energy=-1.660239D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 18:03:34 2014, MaxMem= 1048576000 cpu: 7.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.336237 -0.627011 2.003507 2 6 0 -4.572861 -0.772783 -0.100721 3 6 0 -5.742860 -0.179255 0.699647 4 6 0 -5.791499 -0.766588 2.111245 5 6 0 -4.440137 -0.607063 2.765065 6 1 0 -6.667108 -0.456146 0.172919 7 1 0 -6.551309 -0.214195 2.678566 8 1 0 -4.368706 -0.414231 3.828970 9 1 0 -4.784838 -1.787201 -0.435072 10 8 0 -3.338573 -0.824872 0.659217 11 8 0 -4.333332 0.099816 -1.173663 12 8 0 -5.614414 1.221942 0.830526 13 1 0 -5.425086 1.553247 -0.062892 14 8 0 -6.161273 -2.137637 1.944593 15 1 0 -6.257647 -2.540096 2.821649 16 6 0 -1.953559 -0.271064 2.474340 17 8 0 -1.511918 -0.665849 3.670920 18 8 0 -1.227318 0.427650 1.784805 19 6 0 -2.077551 -1.754672 4.428990 20 1 0 -2.639597 -2.438392 3.791127 21 1 0 -1.227936 -2.268571 4.880722 22 1 0 -2.722324 -1.357050 5.216570 23 6 0 -2.874155 0.706093 -3.003352 24 6 0 -1.363525 -0.650023 -1.751697 25 6 0 -2.083178 -1.991880 -1.990910 26 6 0 -3.405812 -1.707750 -2.730864 27 6 0 -3.961368 -0.298944 -2.509181 28 1 0 -3.025892 0.874271 -4.074535 29 1 0 -2.298333 -2.423695 -1.004806 30 1 0 -3.139860 -1.730849 -3.799105 31 1 0 -4.856521 -0.185393 -3.127827 32 1 0 -1.799263 -0.202711 -0.856269 33 8 0 -1.548057 0.221529 -2.869962 34 8 0 0.006919 -0.721065 -1.460096 35 8 0 -1.387768 -2.916369 -2.804818 36 1 0 -0.628872 -3.255670 -2.285281 37 8 0 -4.415621 -2.663786 -2.459075 38 1 0 -4.064026 -3.530327 -2.723497 39 6 0 -3.007315 2.063964 -2.295413 40 8 0 -4.138952 2.673586 -2.644145 41 8 0 -2.175341 2.535787 -1.542193 42 6 0 1.931222 0.105810 -2.633580 43 6 0 2.696794 -0.512281 -0.392044 44 6 0 2.965843 -1.855722 -1.074921 45 6 0 1.807313 -2.281215 -2.013346 46 6 0 0.955926 -1.077303 -2.481165 47 1 0 2.790199 -0.229406 -3.228265 48 1 0 3.074674 -2.599314 -0.271349 49 1 0 2.281592 -2.711530 -2.905122 50 1 0 0.450330 -1.293981 -3.421818 51 1 0 1.864193 -0.617194 0.313252 52 8 0 2.367912 0.524212 -1.338131 53 8 0 3.857862 -0.118602 0.277589 54 8 0 4.136835 -1.780838 -1.871037 55 1 0 4.824585 -1.360582 -1.325552 56 8 0 0.945669 -3.234682 -1.390474 57 1 0 1.436806 -4.065915 -1.288296 58 6 0 1.327685 1.274142 -3.405329 59 8 0 1.186544 2.399914 -2.671608 60 8 0 1.043625 1.180069 -4.574084 61 6 0 0.709837 3.549430 -3.412580 62 1 0 1.359353 3.736788 -4.269213 63 1 0 -0.310767 3.373512 -3.756527 64 1 0 0.746481 4.382284 -2.710612 65 6 0 4.886570 0.058199 2.435936 66 6 0 6.179226 1.958954 1.838058 67 6 0 5.061918 2.543548 0.953849 68 6 0 3.688900 2.033435 1.432452 69 6 0 3.705445 0.500354 1.569336 70 1 0 4.726022 0.450278 3.452598 71 1 0 5.227020 2.186442 -0.068564 72 1 0 3.472024 2.465061 2.415282 73 1 0 2.773592 0.148888 2.026502 74 1 0 7.159863 2.169739 1.400041 75 8 0 6.119258 0.546997 1.921697 76 8 0 6.038199 2.581303 3.100241 77 1 0 6.841025 2.415899 3.620277 78 8 0 5.144554 3.949806 0.907732 79 1 0 5.250835 4.249846 1.827200 80 8 0 2.628963 2.459569 0.580331 81 1 0 2.838870 2.150795 -0.322481 82 6 0 4.936865 -1.466613 2.550551 83 8 0 6.166372 -1.916387 2.797783 84 8 0 3.943171 -2.162219 2.474498 85 6 0 6.289476 -3.343333 2.973769 86 1 0 5.972278 -3.865299 2.067806 87 1 0 7.346592 -3.518648 3.169032 88 1 0 5.677892 -3.676130 3.815731 89 6 0 -4.384881 3.975051 -2.060935 90 1 0 -3.590885 4.669388 -2.343925 91 1 0 -5.341494 4.296481 -2.469701 92 1 0 -4.433071 3.898063 -0.971967 93 19 0 -0.000154 1.876318 -0.051983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761121 0.0356413 0.0326397 Leave Link 202 at Thu Oct 23 18:03:35 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.4713139696 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= 93 NActive= 93 NUniq= 93 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 Oct 23 18:03:35 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 815 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 18:03:41 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 18:03:41 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000156 0.000118 -0.000487 Rot= 1.000000 0.000031 0.000025 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87209627411 Leave Link 401 at Thu Oct 23 18:04:22 2014, MaxMem= 1048576000 cpu: 325.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10169730336 DIIS: error= 8.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10169730336 IErMin= 1 ErrMin= 8.60D-05 ErrMax= 8.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=9.93D-06 MaxDP=6.56D-04 OVMax= 9.02D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.93D-06 CP: 1.00D+00 E= -3496.10174868050 Delta-E= -0.000051377136 Rises=F Damp=F DIIS: error= 8.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10174868050 IErMin= 2 ErrMin= 8.95D-06 ErrMax= 8.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.106D+01 Coeff: -0.622D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.05D-04 DE=-5.14D-05 OVMax= 2.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.07D+00 E= -3496.10174863632 Delta-E= 0.000000044174 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10174868050 IErMin= 2 ErrMin= 8.95D-06 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.661D+00 0.389D+00 Coeff: -0.504D-01 0.661D+00 0.389D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.02D-04 DE= 4.42D-08 OVMax= 1.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.37D-07 CP: 1.00D+00 1.08D+00 4.43D-01 E= -3496.10174936832 Delta-E= -0.000000731998 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10174936832 IErMin= 4 ErrMin= 4.94D-06 ErrMax= 4.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-08 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.225D+00 0.213D+00 0.581D+00 Coeff: -0.185D-01 0.225D+00 0.213D+00 0.581D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=3.98D-05 DE=-7.32D-07 OVMax= 5.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.09D+00 4.82D-01 7.04D-01 E= -3496.10174939769 Delta-E= -0.000000029366 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10174939769 IErMin= 5 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 5.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.647D-01 0.927D-01 0.394D+00 0.455D+00 Coeff: -0.578D-02 0.647D-01 0.927D-01 0.394D+00 0.455D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.43D-05 DE=-2.94D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.09D-08 CP: 1.00D+00 1.09D+00 4.94D-01 7.91D-01 5.76D-01 E= -3496.10174940868 Delta-E= -0.000000010990 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10174940868 IErMin= 6 ErrMin= 2.91D-07 ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-03 0.147D-02 0.161D-01 0.102D+00 0.187D+00 0.693D+00 Coeff: -0.407D-03 0.147D-02 0.161D-01 0.102D+00 0.187D+00 0.693D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.40D-06 DE=-1.10D-08 OVMax= 5.94D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.09D+00 4.97D-01 8.01D-01 6.14D-01 CP: 7.39D-01 E= -3496.10174940881 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10174940881 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.625D-02 0.237D-04 0.209D-01 0.657D-01 0.413D+00 Coeff-Com: 0.506D+00 Coeff: 0.365D-03-0.625D-02 0.237D-04 0.209D-01 0.657D-01 0.413D+00 Coeff: 0.506D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.58D-06 DE=-1.31D-10 OVMax= 3.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.58D-09 CP: 1.00D+00 1.09D+00 4.97D-01 8.03D-01 6.20D-01 CP: 8.08D-01 5.83D-01 E= -3496.10174940986 Delta-E= -0.000000001051 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10174940986 IErMin= 8 ErrMin= 5.83D-08 ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-12 BMatP= 9.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.366D-02-0.147D-02 0.206D-02 0.189D-01 0.164D+00 Coeff-Com: 0.286D+00 0.534D+00 Coeff: 0.241D-03-0.366D-02-0.147D-02 0.206D-02 0.189D-01 0.164D+00 Coeff: 0.286D+00 0.534D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=6.89D-07 DE=-1.05D-09 OVMax= 1.51D-06 SCF Done: E(RB3LYP) = -3496.10174941 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0075 KE= 3.470064323703D+03 PE=-2.672737290132D+04 EE= 1.048373551423D+04 Leave Link 502 at Thu Oct 23 18:09:52 2014, MaxMem= 1048576000 cpu: 2635.4 (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 Oct 23 18:09:53 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 18:09:53 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 18:13:01 2014, MaxMem= 1048576000 cpu: 1496.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.84482762D-01-3.22902387D-01 1.75241859D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010581 -0.000011187 0.000116188 2 6 -0.000068539 -0.000039845 0.000048619 3 6 0.000024613 -0.000010412 -0.000001587 4 6 -0.000008698 0.000026985 -0.000020625 5 6 0.000019137 -0.000011729 -0.000017614 6 1 0.000002140 0.000006922 0.000010607 7 1 0.000007843 -0.000008753 0.000001059 8 1 -0.000002797 0.000024686 -0.000016529 9 1 0.000002228 0.000018778 -0.000024612 10 8 -0.000040843 0.000021580 -0.000045508 11 8 0.000146169 -0.000024684 0.000085541 12 8 -0.000037856 0.000009138 -0.000028262 13 1 0.000031973 0.000008964 -0.000012090 14 8 0.000013280 -0.000019324 -0.000016474 15 1 -0.000018946 -0.000001416 0.000011573 16 6 -0.000022860 0.000010766 -0.000068563 17 8 0.000028740 -0.000021152 0.000016066 18 8 0.000000657 0.000016065 0.000016905 19 6 0.000009796 0.000013453 -0.000029837 20 1 -0.000001236 -0.000001240 0.000002784 21 1 -0.000000718 0.000014204 0.000002415 22 1 -0.000011584 0.000002569 0.000008475 23 6 0.000001966 -0.000021338 0.000017525 24 6 0.000052207 -0.000033664 0.000175494 25 6 0.000042567 -0.000032415 -0.000085879 26 6 0.000032874 0.000008894 0.000021784 27 6 -0.000057016 0.000045762 -0.000137536 28 1 -0.000003444 -0.000013064 -0.000004247 29 1 -0.000007226 -0.000004363 -0.000016329 30 1 -0.000025747 -0.000008457 0.000009213 31 1 0.000008755 -0.000001105 0.000012161 32 1 -0.000013340 0.000014047 -0.000009668 33 8 -0.000011304 0.000030321 -0.000078227 34 8 -0.000091342 -0.000043949 0.000010152 35 8 -0.000046096 0.000003214 0.000090558 36 1 -0.000000578 -0.000023685 0.000005104 37 8 0.000012912 0.000000267 0.000000508 38 1 0.000000130 -0.000014632 -0.000005407 39 6 -0.000139226 -0.000002064 0.000012770 40 8 0.000101713 -0.000055273 -0.000021145 41 8 0.000067069 0.000001832 0.000022416 42 6 0.000011746 -0.000037314 -0.000039055 43 6 0.000048512 0.000074546 -0.000018208 44 6 0.000026066 0.000039794 0.000003319 45 6 0.000020519 0.000004464 0.000043466 46 6 0.000021991 0.000051697 -0.000051254 47 1 0.000036411 0.000017870 -0.000011346 48 1 -0.000012195 0.000005590 0.000004415 49 1 -0.000020467 0.000010058 -0.000005274 50 1 0.000012390 -0.000004683 0.000005276 51 1 0.000014129 -0.000030320 0.000005354 52 8 0.000012575 -0.000035164 0.000032478 53 8 -0.000046212 -0.000069527 0.000032691 54 8 -0.000000886 -0.000014511 -0.000014135 55 1 0.000002329 0.000018062 0.000009161 56 8 -0.000049395 0.000052836 -0.000071279 57 1 -0.000009959 -0.000016905 0.000026233 58 6 -0.000042566 0.000030947 -0.000003180 59 8 -0.000039476 -0.000072401 -0.000005337 60 8 0.000049729 -0.000007348 -0.000007251 61 6 0.000076425 0.000026416 -0.000028210 62 1 -0.000024553 -0.000018562 -0.000009274 63 1 -0.000019381 0.000004950 0.000026629 64 1 0.000011317 -0.000000370 -0.000005792 65 6 -0.000008601 0.000020415 0.000035148 66 6 -0.000016024 -0.000020205 -0.000014119 67 6 0.000010445 0.000014304 -0.000011825 68 6 -0.000008275 -0.000020971 -0.000026482 69 6 0.000067481 0.000031079 0.000008391 70 1 -0.000003379 -0.000005390 -0.000013127 71 1 -0.000008997 -0.000000680 0.000012170 72 1 -0.000009078 -0.000017967 -0.000011232 73 1 -0.000006521 0.000002544 -0.000017898 74 1 -0.000007998 -0.000007845 0.000002635 75 8 0.000009717 0.000023058 -0.000008529 76 8 -0.000007666 0.000022912 0.000009172 77 1 0.000009667 -0.000002012 0.000010567 78 8 -0.000010663 -0.000008750 -0.000008718 79 1 0.000008180 0.000001565 0.000010617 80 8 -0.000063685 0.000036801 0.000027035 81 1 0.000016096 -0.000025472 -0.000017867 82 6 -0.000017845 -0.000044292 0.000013063 83 8 0.000006724 0.000046503 -0.000011814 84 8 0.000008433 0.000038974 -0.000016685 85 6 -0.000000573 -0.000061377 0.000022017 86 1 -0.000001520 0.000008691 0.000002881 87 1 -0.000004425 0.000004502 0.000004433 88 1 -0.000000859 0.000007600 -0.000001609 89 6 -0.000018526 0.000043352 0.000011973 90 1 -0.000001449 -0.000007756 -0.000009446 91 1 0.000003424 -0.000000265 0.000001703 92 1 0.000000113 0.000001020 -0.000007433 93 19 -0.000010038 0.000014846 0.000027774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175494 RMS 0.000033929 Leave Link 716 at Thu Oct 23 18:13:01 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 0.000171616 RMS 0.000027850 Search for a local minimum. Step number 49 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27850D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -1.91D-06 DEPred=-1.66D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 6.0000D-01 4.8144D-02 Trust test= 1.15D+00 RLast= 1.60D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 0 -1 0 0 ITU= -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 1 ITU= 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00072 0.00218 0.00287 0.00384 0.00399 Eigenvalues --- 0.00455 0.00466 0.00502 0.00514 0.00563 Eigenvalues --- 0.00676 0.00767 0.01032 0.01076 0.01227 Eigenvalues --- 0.01271 0.01317 0.01380 0.01419 0.01494 Eigenvalues --- 0.01510 0.01513 0.01523 0.01557 0.01565 Eigenvalues --- 0.01581 0.01641 0.01682 0.01694 0.01708 Eigenvalues --- 0.01816 0.02033 0.02059 0.02190 0.02219 Eigenvalues --- 0.02248 0.02286 0.02619 0.02732 0.02799 Eigenvalues --- 0.03140 0.03266 0.03388 0.03517 0.03564 Eigenvalues --- 0.03789 0.03846 0.04016 0.04309 0.04382 Eigenvalues --- 0.04478 0.04534 0.04547 0.04604 0.04669 Eigenvalues --- 0.04735 0.04815 0.04912 0.04915 0.04982 Eigenvalues --- 0.05062 0.05118 0.05229 0.05307 0.05334 Eigenvalues --- 0.05484 0.05534 0.05605 0.05681 0.05702 Eigenvalues --- 0.05801 0.05962 0.06203 0.06252 0.06366 Eigenvalues --- 0.06455 0.06557 0.06687 0.06756 0.06878 Eigenvalues --- 0.07054 0.07092 0.07128 0.07198 0.07244 Eigenvalues --- 0.07327 0.07506 0.07567 0.07675 0.07734 Eigenvalues --- 0.07989 0.08153 0.08429 0.08667 0.09194 Eigenvalues --- 0.09722 0.09754 0.09912 0.10215 0.10296 Eigenvalues --- 0.10333 0.10346 0.10399 0.10691 0.10785 Eigenvalues --- 0.10793 0.10821 0.10903 0.11296 0.11574 Eigenvalues --- 0.12173 0.12217 0.13153 0.14115 0.14645 Eigenvalues --- 0.14888 0.15184 0.15723 0.15776 0.15878 Eigenvalues --- 0.15920 0.15975 0.15981 0.15990 0.15997 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16013 Eigenvalues --- 0.16015 0.16019 0.16025 0.16035 0.16063 Eigenvalues --- 0.16131 0.16223 0.16406 0.16695 0.17114 Eigenvalues --- 0.17378 0.17439 0.17592 0.18265 0.18652 Eigenvalues --- 0.18906 0.19134 0.19596 0.19629 0.19770 Eigenvalues --- 0.20330 0.20403 0.20461 0.20778 0.21502 Eigenvalues --- 0.21873 0.23189 0.23505 0.23790 0.24207 Eigenvalues --- 0.24486 0.24669 0.24792 0.24943 0.25002 Eigenvalues --- 0.25024 0.25062 0.25102 0.25330 0.25496 Eigenvalues --- 0.25565 0.25909 0.26069 0.26163 0.26200 Eigenvalues --- 0.26351 0.26473 0.26599 0.27155 0.27192 Eigenvalues --- 0.27496 0.27813 0.28845 0.29032 0.29441 Eigenvalues --- 0.29764 0.30592 0.30645 0.30934 0.31155 Eigenvalues --- 0.31247 0.31466 0.31512 0.31593 0.31623 Eigenvalues --- 0.31665 0.31700 0.31743 0.31856 0.31921 Eigenvalues --- 0.31942 0.31950 0.31965 0.32098 0.32228 Eigenvalues --- 0.32858 0.33341 0.33546 0.33830 0.33997 Eigenvalues --- 0.34222 0.34226 0.34232 0.34238 0.34241 Eigenvalues --- 0.34299 0.34341 0.34436 0.34454 0.34464 Eigenvalues --- 0.35615 0.37940 0.38561 0.39224 0.39634 Eigenvalues --- 0.39940 0.40608 0.40888 0.41897 0.42319 Eigenvalues --- 0.42476 0.42929 0.43063 0.43166 0.43318 Eigenvalues --- 0.43416 0.43690 0.44059 0.44194 0.44338 Eigenvalues --- 0.44446 0.45053 0.45610 0.45713 0.45893 Eigenvalues --- 0.46459 0.47411 0.50027 0.51145 0.51875 Eigenvalues --- 0.52735 0.53196 0.53982 0.55348 0.56474 Eigenvalues --- 0.56852 0.57633 0.57844 0.58064 0.58091 Eigenvalues --- 0.58104 0.58140 0.58177 0.64296 0.68712 Eigenvalues --- 0.80908 0.88724 0.96417 0.97680 0.98783 Eigenvalues --- 1.00089 2.56385 5.18937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-6.41260522D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.74D-06 SmlDif= 1.00D-05 RMS Error= 0.7123718508D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17224 0.01683 -0.12646 -0.18823 0.12562 Iteration 1 RMS(Cart)= 0.00185394 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ITry= 1 IFail=0 DXMaxC= 1.84D-02 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 2.53460 -0.00002 0.00000 -0.00007 -0.00008 2.53453 R2 2.56771 0.00001 0.00002 0.00008 0.00010 2.56781 R3 2.84100 0.00000 -0.00003 -0.00003 -0.00006 2.84093 R4 2.90414 -0.00005 -0.00002 -0.00001 -0.00002 2.90411 R5 2.05778 -0.00001 0.00003 -0.00005 -0.00002 2.05776 R6 2.74088 -0.00006 0.00000 -0.00004 -0.00003 2.74084 R7 2.65236 -0.00002 -0.00006 0.00009 0.00003 2.65239 R8 2.89069 0.00001 -0.00001 0.00001 0.00000 2.89068 R9 2.07728 -0.00001 -0.00001 -0.00002 -0.00003 2.07724 R10 2.67046 0.00001 0.00000 -0.00001 -0.00001 2.67045 R11 2.85287 0.00003 0.00004 0.00009 0.00012 2.85299 R12 2.07380 -0.00001 -0.00001 -0.00004 -0.00005 2.07375 R13 2.70190 0.00003 0.00002 0.00005 0.00007 2.70197 R14 2.04770 -0.00001 -0.00001 -0.00003 -0.00003 2.04767 R15 2.72604 0.00003 -0.00011 0.00002 -0.00009 2.72595 R16 1.83586 0.00002 -0.00001 0.00001 0.00000 1.83586 R17 1.83263 0.00001 0.00000 0.00002 0.00003 1.83266 R18 2.52312 0.00001 0.00003 0.00000 0.00002 2.52315 R19 2.30754 0.00000 0.00001 0.00000 0.00001 2.30756 R20 2.72550 -0.00002 0.00002 0.00000 0.00002 2.72552 R21 2.06165 0.00000 -0.00001 0.00000 -0.00001 2.06164 R22 2.06145 0.00000 0.00001 -0.00001 0.00000 2.06145 R23 2.06501 0.00001 0.00000 0.00000 0.00001 2.06502 R24 2.94963 -0.00005 0.00000 -0.00012 -0.00012 2.94951 R25 2.06900 0.00000 0.00000 -0.00002 -0.00002 2.06899 R26 2.67990 -0.00005 0.00004 -0.00003 0.00001 2.67991 R27 2.90473 0.00000 0.00004 0.00007 0.00011 2.90483 R28 2.91269 0.00005 0.00004 0.00010 0.00014 2.91284 R29 2.06296 0.00004 -0.00001 0.00003 0.00002 2.06298 R30 2.70183 0.00005 -0.00004 0.00011 0.00007 2.70189 R31 2.65114 -0.00008 0.00009 0.00002 0.00012 2.65126 R32 2.91387 0.00000 -0.00008 -0.00016 -0.00023 2.91364 R33 2.07453 -0.00001 -0.00001 -0.00004 -0.00005 2.07448 R34 2.67296 -0.00007 0.00005 -0.00007 -0.00002 2.67294 R35 2.89228 0.00001 0.00001 0.00001 0.00002 2.89231 R36 2.08076 -0.00002 -0.00002 -0.00004 -0.00006 2.08070 R37 2.67754 0.00000 -0.00004 -0.00002 -0.00006 2.67748 R38 2.06743 -0.00001 0.00000 -0.00002 -0.00002 2.06741 R39 5.41334 0.00001 0.00126 0.00129 0.00255 5.41589 R40 2.71891 0.00009 -0.00007 0.00012 0.00006 2.71897 R41 1.85248 0.00001 0.00001 0.00001 0.00001 1.85249 R42 1.83647 0.00001 0.00001 0.00003 0.00003 1.83650 R43 2.51685 -0.00007 0.00001 -0.00009 -0.00009 2.51677 R44 2.30061 0.00006 -0.00002 0.00000 -0.00002 2.30059 R45 2.73484 0.00004 -0.00001 0.00009 0.00008 2.73492 R46 2.91177 0.00000 0.00001 -0.00006 -0.00005 2.91172 R47 2.07342 0.00003 0.00001 0.00005 0.00005 2.07348 R48 2.70168 0.00001 -0.00009 -0.00003 -0.00012 2.70156 R49 2.88135 -0.00001 0.00003 0.00003 0.00007 2.88142 R50 2.89291 -0.00003 -0.00003 -0.00017 -0.00020 2.89271 R51 2.07154 -0.00001 0.00001 0.00001 0.00002 2.07156 R52 2.72380 -0.00004 -0.00010 -0.00014 -0.00024 2.72356 R53 2.63985 -0.00007 0.00008 0.00001 0.00008 2.63994 R54 2.92991 0.00003 0.00000 0.00002 0.00002 2.92993 R55 2.07913 0.00000 -0.00001 -0.00002 -0.00002 2.07910 R56 2.67957 0.00001 0.00003 0.00006 0.00009 2.67966 R57 2.92335 -0.00008 -0.00006 -0.00008 -0.00014 2.92321 R58 2.07472 -0.00001 -0.00003 -0.00004 -0.00007 2.07465 R59 2.69874 -0.00001 0.00011 0.00006 0.00017 2.69891 R60 2.05920 -0.00001 0.00001 -0.00002 -0.00001 2.05919 R61 2.72209 -0.00002 0.00000 -0.00002 -0.00002 2.72207 R62 1.83913 0.00001 0.00001 0.00003 0.00004 1.83918 R63 1.83469 0.00001 0.00001 0.00002 0.00003 1.83472 R64 2.55332 -0.00005 -0.00001 -0.00007 -0.00008 2.55324 R65 2.27986 0.00000 0.00000 0.00000 0.00000 2.27986 R66 2.73696 0.00001 0.00003 0.00004 0.00007 2.73703 R67 2.06214 -0.00001 -0.00002 -0.00005 -0.00007 2.06207 R68 2.06221 0.00001 0.00002 0.00005 0.00007 2.06227 R69 2.05950 0.00000 0.00000 0.00000 0.00001 2.05950 R70 2.89168 -0.00003 -0.00005 -0.00008 -0.00012 2.89156 R71 2.08136 -0.00002 0.00001 -0.00003 -0.00002 2.08134 R72 2.68772 0.00000 -0.00003 -0.00002 -0.00006 2.68766 R73 2.89117 0.00001 -0.00001 0.00001 0.00000 2.89117 R74 2.91039 0.00001 -0.00002 -0.00002 -0.00004 2.91036 R75 2.06831 -0.00001 -0.00001 -0.00003 -0.00004 2.06828 R76 2.67529 0.00000 0.00003 -0.00001 0.00001 2.67530 R77 2.67269 0.00002 -0.00003 0.00003 0.00001 2.67269 R78 2.91193 -0.00001 -0.00001 -0.00001 -0.00002 2.91191 R79 2.07019 -0.00001 -0.00001 -0.00004 -0.00005 2.07013 R80 2.66345 -0.00001 0.00002 0.00000 0.00001 2.66347 R81 2.90880 -0.00003 0.00004 0.00000 0.00004 2.90883 R82 2.06948 -0.00002 0.00000 -0.00004 -0.00005 2.06943 R83 2.69322 0.00003 0.00008 0.00009 0.00016 2.69338 R84 2.07085 0.00000 0.00002 -0.00002 0.00000 2.07085 R85 1.83442 0.00001 0.00000 0.00003 0.00003 1.83445 R86 1.83872 0.00001 0.00000 0.00002 0.00002 1.83874 R87 1.84621 0.00003 0.00002 0.00006 0.00008 1.84629 R88 2.51774 0.00000 -0.00004 -0.00005 -0.00010 2.51764 R89 2.29668 -0.00003 0.00002 0.00000 0.00003 2.29671 R90 2.72691 0.00005 -0.00001 0.00009 0.00008 2.72699 R91 2.06477 0.00000 0.00000 -0.00001 -0.00001 2.06476 R92 2.05829 0.00000 0.00000 -0.00001 -0.00002 2.05827 R93 2.06464 -0.00001 0.00000 -0.00002 -0.00002 2.06462 R94 2.06371 0.00000 0.00000 -0.00001 -0.00001 2.06371 R95 2.05756 0.00000 0.00001 0.00000 0.00000 2.05756 R96 2.06500 0.00000 0.00000 -0.00001 -0.00001 2.06499 A1 2.16819 -0.00002 -0.00005 -0.00019 -0.00023 2.16796 A2 2.18414 0.00008 0.00010 0.00013 0.00022 2.18437 A3 1.92399 -0.00006 -0.00001 0.00002 0.00001 1.92400 A4 1.95141 0.00000 0.00001 0.00015 0.00015 1.95156 A5 1.97021 0.00001 0.00008 0.00019 0.00028 1.97048 A6 1.86287 0.00000 0.00014 -0.00002 0.00012 1.86299 A7 1.86824 0.00002 -0.00010 -0.00014 -0.00025 1.86799 A8 1.95807 0.00001 -0.00002 -0.00007 -0.00008 1.95798 A9 1.85212 -0.00005 -0.00010 -0.00013 -0.00023 1.85188 A10 1.93533 -0.00001 -0.00004 0.00001 -0.00003 1.93530 A11 1.86846 0.00000 0.00002 -0.00004 -0.00002 1.86843 A12 1.94119 -0.00001 -0.00001 -0.00004 -0.00005 1.94114 A13 1.89519 0.00001 0.00006 0.00011 0.00016 1.89535 A14 1.87353 0.00002 -0.00005 0.00002 -0.00003 1.87350 A15 1.95041 -0.00001 0.00003 -0.00006 -0.00003 1.95038 A16 1.90776 -0.00001 0.00002 -0.00013 -0.00011 1.90765 A17 1.88158 0.00000 0.00002 0.00010 0.00012 1.88170 A18 1.84299 0.00000 0.00001 -0.00001 0.00000 1.84299 A19 1.92057 -0.00001 0.00001 0.00004 0.00005 1.92061 A20 1.96417 0.00001 -0.00005 0.00003 -0.00002 1.96415 A21 1.94322 0.00000 0.00000 -0.00003 -0.00003 1.94320 A22 2.08203 0.00000 0.00002 -0.00024 -0.00022 2.08181 A23 2.10119 0.00000 0.00004 0.00008 0.00012 2.10130 A24 2.09790 0.00000 -0.00005 0.00012 0.00007 2.09797 A25 2.11133 0.00002 -0.00001 0.00012 0.00012 2.11145 A26 2.18936 0.00010 0.00004 -0.00014 -0.00010 2.18926 A27 1.84490 0.00001 0.00001 -0.00005 -0.00003 1.84487 A28 1.89467 0.00000 -0.00001 0.00000 0.00000 1.89466 A29 2.11166 0.00003 0.00006 0.00009 0.00015 2.11181 A30 2.10089 0.00000 -0.00008 -0.00002 -0.00010 2.10080 A31 2.06978 -0.00003 0.00001 -0.00009 -0.00008 2.06970 A32 2.17068 -0.00001 -0.00001 -0.00010 -0.00011 2.17057 A33 1.94750 0.00001 -0.00001 -0.00001 -0.00002 1.94748 A34 1.84196 -0.00001 0.00001 -0.00009 -0.00009 1.84187 A35 1.91296 0.00001 0.00007 0.00015 0.00021 1.91317 A36 1.92636 0.00000 -0.00002 0.00002 0.00000 1.92636 A37 1.92352 0.00000 -0.00002 -0.00003 -0.00005 1.92347 A38 1.90976 0.00000 -0.00002 -0.00003 -0.00005 1.90971 A39 1.88822 0.00000 0.00009 -0.00001 0.00007 1.88829 A40 1.98399 0.00002 -0.00005 -0.00002 -0.00007 1.98392 A41 1.94191 0.00001 0.00007 0.00010 0.00017 1.94208 A42 1.84845 0.00001 -0.00001 -0.00004 -0.00004 1.84841 A43 1.87853 0.00002 -0.00009 -0.00006 -0.00015 1.87838 A44 1.91721 -0.00005 -0.00002 0.00002 0.00000 1.91722 A45 1.87303 -0.00008 -0.00004 -0.00016 -0.00021 1.87283 A46 1.92735 0.00003 0.00010 -0.00011 -0.00001 1.92734 A47 2.03115 0.00005 0.00013 0.00019 0.00032 2.03147 A48 1.91798 0.00003 0.00005 -0.00019 -0.00014 1.91783 A49 1.81333 0.00005 -0.00022 0.00048 0.00026 1.81359 A50 1.89602 -0.00007 -0.00004 -0.00020 -0.00023 1.89578 A51 1.89078 -0.00003 -0.00004 0.00005 0.00001 1.89079 A52 1.86977 -0.00001 -0.00007 -0.00015 -0.00022 1.86955 A53 2.01392 0.00006 0.00000 0.00025 0.00025 2.01417 A54 1.91285 0.00000 0.00005 -0.00011 -0.00006 1.91279 A55 1.84005 0.00001 0.00005 -0.00006 -0.00001 1.84004 A56 1.93493 -0.00003 0.00002 0.00002 0.00003 1.93496 A57 1.99485 -0.00001 -0.00008 -0.00012 -0.00020 1.99465 A58 1.82815 0.00002 0.00005 0.00015 0.00020 1.82834 A59 1.97680 -0.00002 -0.00009 -0.00013 -0.00022 1.97658 A60 1.82090 0.00000 0.00006 0.00008 0.00014 1.82104 A61 1.91198 0.00002 -0.00009 0.00002 -0.00007 1.91191 A62 1.92206 -0.00001 0.00017 0.00004 0.00022 1.92227 A63 1.86996 -0.00004 -0.00013 -0.00023 -0.00036 1.86960 A64 2.07388 -0.00002 -0.00019 -0.00025 -0.00045 2.07343 A65 1.85860 0.00002 0.00013 0.00028 0.00040 1.85900 A66 1.86920 0.00003 0.00004 -0.00008 -0.00005 1.86915 A67 1.90081 0.00000 0.00009 0.00023 0.00032 1.90114 A68 1.88665 0.00000 0.00009 0.00010 0.00019 1.88684 A69 1.85146 0.00017 -0.00012 -0.00038 -0.00050 1.85096 A70 1.98509 -0.00003 -0.00003 0.00000 -0.00003 1.98506 A71 2.10522 0.00011 -0.00004 -0.00009 -0.00014 2.10509 A72 1.87745 0.00002 -0.00006 0.00005 -0.00001 1.87744 A73 1.86670 0.00001 0.00002 0.00005 0.00007 1.86677 A74 1.93624 0.00002 -0.00005 -0.00003 -0.00008 1.93615 A75 2.17500 -0.00005 0.00004 -0.00004 0.00000 2.17500 A76 2.17154 0.00003 0.00002 0.00006 0.00008 2.17162 A77 2.03811 0.00002 -0.00003 0.00002 -0.00001 2.03811 A78 1.89079 0.00003 -0.00005 0.00007 0.00003 1.89081 A79 1.90543 -0.00005 0.00012 0.00000 0.00011 1.90554 A80 1.96912 0.00005 -0.00011 -0.00002 -0.00013 1.96899 A81 1.91920 0.00002 0.00000 -0.00010 -0.00010 1.91910 A82 1.84383 -0.00004 0.00003 -0.00009 -0.00006 1.84377 A83 1.93402 0.00000 0.00001 0.00013 0.00014 1.93416 A84 1.91399 -0.00004 0.00005 -0.00012 -0.00006 1.91393 A85 1.95883 -0.00001 0.00000 -0.00014 -0.00014 1.95870 A86 1.89132 0.00010 0.00001 -0.00003 -0.00002 1.89130 A87 1.89423 0.00003 -0.00001 0.00023 0.00022 1.89445 A88 1.92819 -0.00004 0.00001 0.00005 0.00006 1.92825 A89 1.87720 -0.00004 -0.00006 0.00000 -0.00006 1.87714 A90 1.96005 -0.00004 0.00001 -0.00008 -0.00007 1.95998 A91 1.85948 -0.00001 0.00007 0.00001 0.00008 1.85957 A92 1.92756 0.00002 -0.00002 0.00002 -0.00001 1.92755 A93 1.90763 0.00001 0.00002 0.00000 0.00001 1.90764 A94 1.86685 0.00001 -0.00002 0.00004 0.00002 1.86687 A95 1.94343 0.00000 -0.00005 0.00001 -0.00004 1.94339 A96 1.96135 0.00002 -0.00001 0.00002 0.00002 1.96137 A97 1.85084 0.00000 0.00001 0.00004 0.00005 1.85089 A98 1.94988 0.00006 -0.00007 0.00001 -0.00006 1.94983 A99 1.87249 0.00000 0.00006 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-0.00010 -0.00015 -2.89985 D219 -0.80858 0.00000 -0.00008 -0.00014 -0.00022 -0.80879 D220 1.23433 0.00000 -0.00002 -0.00014 -0.00016 1.23417 D221 -0.88774 0.00001 -0.00017 0.00017 0.00000 -0.88774 D222 1.18647 0.00000 -0.00016 0.00012 -0.00003 1.18644 D223 -3.05894 0.00000 -0.00016 0.00005 -0.00011 -3.05905 D224 1.16237 0.00001 -0.00017 0.00019 0.00003 1.16240 D225 -3.04661 0.00000 -0.00015 0.00015 0.00000 -3.04661 D226 -1.00883 0.00000 -0.00015 0.00007 -0.00008 -1.00891 D227 -3.06073 0.00001 -0.00015 0.00020 0.00005 -3.06068 D228 -0.98652 0.00000 -0.00013 0.00015 0.00002 -0.98650 D229 1.05126 0.00000 -0.00013 0.00007 -0.00006 1.05120 D230 -0.82980 0.00001 -0.00023 0.00003 -0.00021 -0.83001 D231 1.33589 0.00001 -0.00027 0.00000 -0.00027 1.33562 D232 -2.86872 0.00000 -0.00024 -0.00003 -0.00026 -2.86899 D233 -1.15847 -0.00002 0.00031 -0.00062 -0.00032 -1.15879 D234 0.91448 0.00000 0.00018 -0.00042 -0.00024 0.91423 D235 3.01935 0.00001 0.00021 -0.00040 -0.00019 3.01916 D236 3.04417 -0.00002 0.00033 -0.00063 -0.00030 3.04387 D237 -1.16606 0.00000 0.00021 -0.00043 -0.00022 -1.16629 D238 0.93881 0.00001 0.00023 -0.00040 -0.00017 0.93863 D239 1.02442 0.00000 0.00029 -0.00052 -0.00023 1.02419 D240 3.09737 0.00002 0.00016 -0.00032 -0.00016 3.09722 D241 -1.08094 0.00003 0.00019 -0.00029 -0.00010 -1.08104 D242 0.98771 0.00000 -0.00021 -0.00003 -0.00025 0.98746 D243 -1.17683 0.00000 -0.00015 -0.00017 -0.00032 -1.17715 D244 3.05869 0.00002 -0.00023 -0.00005 -0.00028 3.05841 D245 3.09970 0.00000 0.00002 -0.00008 -0.00006 3.09965 D246 0.00774 -0.00001 0.00004 -0.00007 -0.00003 0.00771 D247 1.06216 0.00000 0.00013 0.00020 0.00033 1.06249 D248 -3.13615 0.00000 0.00013 0.00020 0.00033 -3.13582 D249 -1.04745 0.00000 0.00015 0.00024 0.00038 -1.04707 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.018382 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-1.299864D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 18:13:02 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.337316 -0.626980 2.003861 2 6 0 -4.572931 -0.774000 -0.100998 3 6 0 -5.743567 -0.180732 0.698609 4 6 0 -5.792442 -0.767469 2.110445 5 6 0 -4.441518 -0.606185 2.764888 6 1 0 -6.667414 -0.458212 0.171522 7 1 0 -6.553153 -0.215724 2.677134 8 1 0 -4.370797 -0.411060 3.828404 9 1 0 -4.784744 -1.788073 -0.436464 10 8 0 -3.339296 -0.827296 0.659883 11 8 0 -4.331784 0.099346 -1.172987 12 8 0 -5.615801 1.220573 0.828962 13 1 0 -5.425556 1.551489 -0.064406 14 8 0 -6.160609 -2.139037 1.944187 15 1 0 -6.258077 -2.540939 2.821392 16 6 0 -1.954915 -0.269621 2.474332 17 8 0 -1.512649 -0.663248 3.671077 18 8 0 -1.229674 0.429908 1.784559 19 6 0 -2.076952 -1.752422 4.429654 20 1 0 -2.635947 -2.438531 3.791686 21 1 0 -1.226834 -2.263418 4.883731 22 1 0 -2.724307 -1.355524 5.215485 23 6 0 -2.874022 0.706342 -3.003021 24 6 0 -1.363579 -0.649920 -1.751279 25 6 0 -2.083320 -1.991760 -1.990800 26 6 0 -3.405552 -1.707515 -2.731171 27 6 0 -3.961136 -0.298781 -2.509009 28 1 0 -3.025572 0.874542 -4.074217 29 1 0 -2.298944 -2.423282 -1.004700 30 1 0 -3.139379 -1.730326 -3.799332 31 1 0 -4.856649 -0.185050 -3.127084 32 1 0 -1.799761 -0.202742 -0.855987 33 8 0 -1.547918 0.221829 -2.869467 34 8 0 0.006917 -0.720642 -1.459551 35 8 0 -1.387896 -2.916599 -2.804284 36 1 0 -0.629428 -3.256209 -2.284311 37 8 0 -4.415345 -2.663571 -2.459551 38 1 0 -4.063486 -3.530226 -2.723313 39 6 0 -3.007275 2.064360 -2.295258 40 8 0 -4.139357 2.673359 -2.643460 41 8 0 -2.175008 2.536674 -1.542686 42 6 0 1.931622 0.105455 -2.633163 43 6 0 2.696894 -0.512514 -0.391581 44 6 0 2.965551 -1.856045 -1.074198 45 6 0 1.806804 -2.281314 -2.012472 46 6 0 0.955907 -1.077253 -2.480550 47 1 0 2.790414 -0.230106 -3.227975 48 1 0 3.074273 -2.599579 -0.270576 49 1 0 2.280805 -2.712151 -2.904097 50 1 0 0.450403 -1.293885 -3.421258 51 1 0 1.864119 -0.617105 0.313577 52 8 0 2.368786 0.523807 -1.337930 53 8 0 3.858048 -0.119171 0.278192 54 8 0 4.136543 -1.781568 -1.870439 55 1 0 4.824242 -1.360651 -1.325357 56 8 0 0.944627 -3.234115 -1.389111 57 1 0 1.435191 -4.065767 -1.287466 58 6 0 1.328298 1.273837 -3.405071 59 8 0 1.188014 2.399862 -2.671647 60 8 0 1.044314 1.179600 -4.573831 61 6 0 0.712121 3.549657 -3.412783 62 1 0 1.357426 3.732088 -4.273608 63 1 0 -0.311268 3.377171 -3.750244 64 1 0 0.756208 4.383999 -2.713007 65 6 0 4.887046 0.057986 2.436184 66 6 0 6.178969 1.959453 1.838695 67 6 0 5.061589 2.543654 0.954352 68 6 0 3.688721 2.033101 1.432881 69 6 0 3.705769 0.500012 1.569838 70 1 0 4.726143 0.449393 3.453036 71 1 0 5.226859 2.186591 -0.068018 72 1 0 3.471654 2.464665 2.415669 73 1 0 2.774083 0.148275 2.027132 74 1 0 7.159552 2.170634 1.400796 75 8 0 6.119512 0.547456 1.922138 76 8 0 6.037569 2.581763 3.100860 77 1 0 6.840344 2.416516 3.621053 78 8 0 5.143794 3.949944 0.908230 79 1 0 5.249682 4.250007 1.827748 80 8 0 2.628590 2.458961 0.580718 81 1 0 2.838593 2.150544 -0.322238 82 6 0 4.937597 -1.466891 2.549828 83 8 0 6.167386 -1.916859 2.795015 84 8 0 3.943709 -2.162358 2.474789 85 6 0 6.290627 -3.343955 2.970031 86 1 0 5.972367 -3.865275 2.064072 87 1 0 7.347947 -3.519417 3.164001 88 1 0 5.679932 -3.677205 3.812447 89 6 0 -4.385496 3.974926 -2.060461 90 1 0 -3.592339 4.669687 -2.344744 91 1 0 -5.342825 4.295573 -2.468170 92 1 0 -4.432273 3.898307 -0.971409 93 19 0 0.000481 1.877055 -0.051418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761168 0.0356377 0.0326397 Leave Link 202 at Thu Oct 23 18:13:02 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.3940444307 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= 93 NActive= 93 NUniq= 93 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 Oct 23 18:13:02 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 815 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 18:13:08 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 18:13:09 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000006 0.000018 0.000161 Rot= 1.000000 0.000001 0.000011 -0.000004 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 Oct 23 18:13:13 2014, MaxMem= 1048576000 cpu: 37.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10172223747 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10172223747 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.41D-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= 0.902 Goal= None Shift= 0.000 RMSDP=7.21D-06 MaxDP=8.86D-04 OVMax= 9.94D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.21D-06 CP: 1.00D+00 E= -3496.10175057768 Delta-E= -0.000028340210 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10175057768 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-01 0.107D+01 Coeff: -0.695D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.18D-04 DE=-2.83D-05 OVMax= 1.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.08D+00 E= -3496.10175065993 Delta-E= -0.000000082246 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10175065993 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.648D+00 0.406D+00 Coeff: -0.536D-01 0.648D+00 0.406D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=7.82D-05 DE=-8.22D-08 OVMax= 9.97D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.07D-07 CP: 1.00D+00 1.09D+00 5.08D-01 E= -3496.10175097917 Delta-E= -0.000000319238 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10175097917 IErMin= 4 ErrMin= 3.85D-06 ErrMax= 3.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.214D+00 0.211D+00 0.594D+00 Coeff: -0.192D-01 0.214D+00 0.211D+00 0.594D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=2.23D-05 DE=-3.19D-07 OVMax= 3.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.10D+00 5.30D-01 7.71D-01 E= -3496.10175099135 Delta-E= -0.000000012182 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10175099135 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-02 0.637D-01 0.896D-01 0.386D+00 0.467D+00 Coeff: -0.616D-02 0.637D-01 0.896D-01 0.386D+00 0.467D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.97D-08 MaxDP=1.04D-05 DE=-1.22D-08 OVMax= 1.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.04D-08 CP: 1.00D+00 1.10D+00 5.41D-01 8.20D-01 6.25D-01 E= -3496.10175099546 Delta-E= -0.000000004113 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10175099546 IErMin= 6 ErrMin= 4.15D-07 ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 5.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-03 0.464D-02 0.195D-01 0.124D+00 0.244D+00 0.608D+00 Coeff: -0.712D-03 0.464D-02 0.195D-01 0.124D+00 0.244D+00 0.608D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.21D-06 DE=-4.11D-09 OVMax= 3.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.10D+00 5.46D-01 8.34D-01 6.64D-01 CP: 6.87D-01 E= -3496.10175099504 Delta-E= 0.000000000426 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.10175099546 IErMin= 7 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-03-0.556D-02 0.188D-03 0.248D-01 0.849D-01 0.355D+00 Coeff-Com: 0.540D+00 Coeff: 0.350D-03-0.556D-02 0.188D-03 0.248D-01 0.849D-01 0.355D+00 Coeff: 0.540D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.80D-09 MaxDP=9.89D-07 DE= 4.26D-10 OVMax= 1.47D-06 SCF Done: E(RB3LYP) = -3496.10175100 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0075 KE= 3.470064794996D+03 PE=-2.672722186658D+04 EE= 1.048366127616D+04 Leave Link 502 at Thu Oct 23 18:18:47 2014, MaxMem= 1048576000 cpu: 2660.4 (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 Oct 23 18:18:48 2014, MaxMem= 1048576000 cpu: 7.2 (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 Oct 23 18:18:48 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 18:21:53 2014, MaxMem= 1048576000 cpu: 1478.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.83361226D-01-3.21386242D-01 1.75274792D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012352 -0.000059161 0.000054273 2 6 -0.000025241 -0.000074514 0.000055640 3 6 0.000047916 0.000010625 0.000015859 4 6 -0.000002342 -0.000003046 -0.000009333 5 6 0.000005901 -0.000014857 0.000002166 6 1 -0.000013836 0.000001004 0.000014291 7 1 0.000001973 0.000001651 0.000003241 8 1 0.000010188 0.000008538 0.000004878 9 1 -0.000012891 0.000031349 -0.000012563 10 8 -0.000036296 0.000006967 -0.000013088 11 8 0.000104240 0.000025030 0.000037534 12 8 -0.000056290 0.000013833 -0.000012817 13 1 0.000036140 0.000010135 -0.000015262 14 8 0.000013104 -0.000002303 -0.000004937 15 1 -0.000010080 0.000006681 -0.000001169 16 6 -0.000022928 0.000120055 -0.000013468 17 8 0.000029945 -0.000043458 0.000011559 18 8 0.000017884 -0.000024008 -0.000005843 19 6 -0.000015461 0.000031086 -0.000023217 20 1 -0.000019996 -0.000001828 -0.000013109 21 1 -0.000004165 0.000012823 -0.000010031 22 1 -0.000008872 0.000004514 0.000004941 23 6 0.000014776 0.000002377 -0.000010460 24 6 0.000069063 -0.000005386 0.000139198 25 6 0.000119775 -0.000017412 -0.000065328 26 6 0.000005707 0.000053839 0.000040911 27 6 -0.000009617 0.000020054 -0.000102643 28 1 -0.000013759 -0.000015896 -0.000016966 29 1 -0.000005093 -0.000025464 -0.000009889 30 1 -0.000029782 -0.000029542 -0.000009458 31 1 0.000006468 0.000007683 0.000001076 32 1 0.000029599 0.000014752 0.000008396 33 8 -0.000032374 0.000022894 -0.000075813 34 8 -0.000139361 -0.000044130 0.000000913 35 8 -0.000043695 -0.000003584 0.000084560 36 1 0.000002558 0.000009745 -0.000002741 37 8 -0.000012849 -0.000040726 -0.000036535 38 1 -0.000000157 0.000001794 -0.000010020 39 6 -0.000119598 -0.000072385 0.000011751 40 8 0.000059241 -0.000007848 -0.000018398 41 8 0.000084784 0.000009989 0.000037915 42 6 -0.000015303 -0.000043742 -0.000081832 43 6 0.000079768 0.000069136 0.000011775 44 6 0.000054180 -0.000007769 -0.000022556 45 6 -0.000011619 -0.000019662 0.000086535 46 6 0.000028866 0.000053410 -0.000046884 47 1 0.000013399 0.000016318 -0.000008559 48 1 -0.000013673 -0.000000174 0.000007546 49 1 -0.000014161 -0.000008067 -0.000016247 50 1 -0.000003276 -0.000006765 0.000011799 51 1 0.000020524 -0.000015561 0.000009461 52 8 -0.000021649 0.000037008 0.000046303 53 8 -0.000050468 -0.000048825 0.000005067 54 8 -0.000011056 -0.000003080 -0.000002630 55 1 -0.000014715 0.000000265 0.000005291 56 8 0.000021297 0.000022218 -0.000091435 57 1 -0.000013313 -0.000010672 0.000042379 58 6 0.000031328 0.000024248 -0.000005330 59 8 -0.000040492 -0.000049179 -0.000000903 60 8 0.000015610 -0.000012054 -0.000001988 61 6 0.000053769 0.000015561 -0.000008391 62 1 -0.000020706 -0.000014122 -0.000007155 63 1 -0.000008290 0.000007647 0.000017784 64 1 0.000007939 0.000002082 -0.000006544 65 6 -0.000019135 0.000022226 0.000025917 66 6 -0.000020422 -0.000023287 -0.000025268 67 6 -0.000007191 0.000027054 -0.000000021 68 6 -0.000018501 -0.000021470 -0.000062760 69 6 -0.000006685 0.000024973 -0.000029866 70 1 0.000023227 0.000002921 -0.000003901 71 1 -0.000001166 -0.000006873 -0.000003527 72 1 -0.000010746 -0.000013982 0.000002352 73 1 -0.000007496 0.000012189 -0.000007536 74 1 0.000004740 -0.000007635 -0.000000115 75 8 0.000025071 0.000029502 0.000021101 76 8 -0.000001855 -0.000002837 0.000015624 77 1 -0.000001234 0.000002269 0.000002396 78 8 -0.000016539 -0.000008211 0.000001188 79 1 0.000010607 0.000001970 -0.000000607 80 8 -0.000018565 0.000019688 0.000030445 81 1 0.000029591 -0.000027710 0.000022499 82 6 -0.000048900 -0.000043165 0.000033353 83 8 0.000031647 0.000021945 -0.000002497 84 8 0.000028264 0.000039565 -0.000013196 85 6 -0.000007990 -0.000037466 0.000010385 86 1 0.000001215 0.000000448 0.000004781 87 1 -0.000001209 0.000002111 0.000004542 88 1 -0.000000529 0.000005535 0.000001437 89 6 -0.000014951 0.000034182 0.000011515 90 1 0.000003522 -0.000007662 -0.000008194 91 1 0.000003080 -0.000007634 -0.000001230 92 1 -0.000000739 0.000003089 -0.000008950 93 19 -0.000057297 0.000008174 0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139361 RMS 0.000033051 Leave Link 716 at Thu Oct 23 18:21:53 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. Internal Forces: Max 0.000202964 RMS 0.000027839 Search for a local minimum. Step number 50 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27839D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.59D-06 DEPred=-1.30D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 6.0000D-01 5.8510D-02 Trust test= 1.22D+00 RLast= 1.95D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 0 -1 0 ITU= 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 1 ITU= 1 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00072 0.00206 0.00281 0.00316 0.00397 Eigenvalues --- 0.00454 0.00478 0.00505 0.00513 0.00565 Eigenvalues --- 0.00704 0.00769 0.01003 0.01033 0.01206 Eigenvalues --- 0.01272 0.01313 0.01369 0.01416 0.01491 Eigenvalues --- 0.01496 0.01510 0.01519 0.01557 0.01563 Eigenvalues --- 0.01593 0.01623 0.01692 0.01697 0.01708 Eigenvalues --- 0.01811 0.02030 0.02061 0.02215 0.02228 Eigenvalues --- 0.02247 0.02290 0.02611 0.02751 0.02842 Eigenvalues --- 0.03155 0.03280 0.03387 0.03521 0.03586 Eigenvalues --- 0.03792 0.03851 0.04024 0.04333 0.04376 Eigenvalues --- 0.04481 0.04525 0.04547 0.04603 0.04663 Eigenvalues --- 0.04714 0.04821 0.04910 0.04937 0.04989 Eigenvalues --- 0.05076 0.05120 0.05263 0.05305 0.05333 Eigenvalues --- 0.05486 0.05535 0.05664 0.05683 0.05719 Eigenvalues --- 0.05845 0.05950 0.06210 0.06302 0.06420 Eigenvalues --- 0.06470 0.06557 0.06671 0.06774 0.06929 Eigenvalues --- 0.07061 0.07079 0.07131 0.07201 0.07238 Eigenvalues --- 0.07310 0.07511 0.07573 0.07734 0.07896 Eigenvalues --- 0.08021 0.08193 0.08407 0.08683 0.09194 Eigenvalues --- 0.09733 0.09789 0.09924 0.10263 0.10318 Eigenvalues --- 0.10333 0.10348 0.10429 0.10691 0.10785 Eigenvalues --- 0.10793 0.10822 0.10852 0.11312 0.11581 Eigenvalues --- 0.12164 0.12200 0.13096 0.14093 0.14642 Eigenvalues --- 0.14889 0.15215 0.15685 0.15781 0.15880 Eigenvalues --- 0.15910 0.15974 0.15987 0.15989 0.15997 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16016 0.16021 0.16027 0.16036 0.16073 Eigenvalues --- 0.16130 0.16196 0.16440 0.16726 0.17086 Eigenvalues --- 0.17381 0.17463 0.17577 0.18345 0.18656 Eigenvalues --- 0.18904 0.19192 0.19552 0.19687 0.19810 Eigenvalues --- 0.20319 0.20465 0.20582 0.20774 0.21553 Eigenvalues --- 0.21840 0.23135 0.23533 0.23791 0.24210 Eigenvalues --- 0.24470 0.24702 0.24855 0.24957 0.25002 Eigenvalues --- 0.25026 0.25074 0.25091 0.25334 0.25522 Eigenvalues --- 0.25676 0.25963 0.26076 0.26173 0.26192 Eigenvalues --- 0.26341 0.26432 0.26605 0.27163 0.27192 Eigenvalues --- 0.27507 0.27594 0.28941 0.29348 0.29459 Eigenvalues --- 0.29797 0.30587 0.30620 0.30999 0.31162 Eigenvalues --- 0.31278 0.31472 0.31520 0.31590 0.31623 Eigenvalues --- 0.31671 0.31703 0.31738 0.31853 0.31921 Eigenvalues --- 0.31941 0.31947 0.31958 0.32098 0.32232 Eigenvalues --- 0.32924 0.33400 0.33538 0.33832 0.34006 Eigenvalues --- 0.34130 0.34224 0.34229 0.34239 0.34240 Eigenvalues --- 0.34244 0.34340 0.34432 0.34455 0.34464 Eigenvalues --- 0.34743 0.37855 0.38750 0.39253 0.39583 Eigenvalues --- 0.39869 0.40607 0.40875 0.41883 0.42168 Eigenvalues --- 0.42485 0.42912 0.43057 0.43161 0.43313 Eigenvalues --- 0.43427 0.43708 0.44076 0.44196 0.44384 Eigenvalues --- 0.44474 0.45023 0.45190 0.45621 0.45777 Eigenvalues --- 0.46732 0.47278 0.49947 0.51049 0.51720 Eigenvalues --- 0.52445 0.53378 0.54267 0.55433 0.56518 Eigenvalues --- 0.57468 0.57746 0.57947 0.58045 0.58070 Eigenvalues --- 0.58124 0.58176 0.61193 0.64612 0.72167 Eigenvalues --- 0.81030 0.89535 0.96345 0.97954 0.98784 Eigenvalues --- 1.00524 2.56606 5.17312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-5.97824243D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.96D-06 SmlDif= 1.00D-05 RMS Error= 0.6908340836D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.40799 -0.13070 -0.24561 -0.14343 0.11175 Iteration 1 RMS(Cart)= 0.00218914 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 2.07D-02 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 2.53453 -0.00002 -0.00003 -0.00006 -0.00009 2.53444 R2 2.56781 0.00000 0.00008 0.00009 0.00017 2.56798 R3 2.84093 -0.00001 -0.00001 -0.00002 -0.00003 2.84090 R4 2.90411 0.00001 -0.00007 0.00021 0.00014 2.90425 R5 2.05776 -0.00002 0.00000 -0.00005 -0.00005 2.05771 R6 2.74084 -0.00004 -0.00001 -0.00005 -0.00006 2.74078 R7 2.65239 0.00005 -0.00003 0.00026 0.00024 2.65263 R8 2.89068 0.00001 -0.00001 0.00005 0.00004 2.89072 R9 2.07724 0.00000 -0.00001 0.00003 0.00001 2.07726 R10 2.67045 0.00002 0.00000 0.00001 0.00000 2.67045 R11 2.85299 0.00000 0.00006 0.00006 0.00012 2.85311 R12 2.07375 0.00000 -0.00002 0.00000 -0.00002 2.07372 R13 2.70197 0.00000 0.00004 -0.00002 0.00003 2.70200 R14 2.04767 0.00001 -0.00003 0.00002 -0.00001 2.04766 R15 2.72595 0.00008 -0.00005 0.00008 0.00003 2.72599 R16 1.83586 0.00002 -0.00001 0.00001 0.00000 1.83586 R17 1.83266 0.00000 0.00001 -0.00002 -0.00001 1.83265 R18 2.52315 -0.00003 0.00003 0.00002 0.00006 2.52320 R19 2.30756 0.00000 0.00001 0.00001 0.00002 2.30757 R20 2.72552 -0.00003 -0.00002 -0.00001 -0.00002 2.72549 R21 2.06164 0.00002 0.00001 0.00000 0.00001 2.06165 R22 2.06145 -0.00001 0.00000 -0.00001 -0.00001 2.06144 R23 2.06502 0.00001 0.00000 0.00002 0.00002 2.06504 R24 2.94951 -0.00006 -0.00007 -0.00021 -0.00028 2.94923 R25 2.06899 0.00002 -0.00001 0.00007 0.00006 2.06905 R26 2.67991 -0.00008 -0.00002 -0.00007 -0.00009 2.67982 R27 2.90483 -0.00002 0.00009 0.00002 0.00012 2.90495 R28 2.91284 0.00001 0.00008 0.00007 0.00015 2.91299 R29 2.06298 0.00003 -0.00001 0.00002 0.00002 2.06300 R30 2.70189 0.00003 0.00006 0.00018 0.00024 2.70213 R31 2.65126 -0.00010 0.00003 -0.00017 -0.00014 2.65112 R32 2.91364 0.00008 -0.00015 0.00007 -0.00007 2.91356 R33 2.07448 0.00000 0.00000 0.00000 0.00000 2.07448 R34 2.67294 -0.00007 -0.00006 -0.00008 -0.00013 2.67281 R35 2.89231 0.00004 0.00007 0.00011 0.00018 2.89249 R36 2.08070 0.00000 -0.00003 0.00001 -0.00002 2.08069 R37 2.67748 0.00003 -0.00005 0.00003 -0.00002 2.67747 R38 2.06741 0.00000 -0.00001 0.00003 0.00002 2.06744 R39 5.41589 -0.00003 0.00044 -0.00013 0.00031 5.41620 R40 2.71897 0.00008 0.00003 0.00005 0.00008 2.71905 R41 1.85249 0.00000 0.00000 -0.00001 0.00000 1.85249 R42 1.83650 0.00000 0.00001 -0.00001 0.00000 1.83651 R43 2.51677 -0.00003 -0.00007 -0.00002 -0.00008 2.51668 R44 2.30059 0.00009 0.00000 0.00003 0.00003 2.30063 R45 2.73492 0.00003 0.00005 0.00006 0.00011 2.73502 R46 2.91172 0.00002 -0.00005 0.00006 0.00000 2.91172 R47 2.07348 0.00001 0.00003 0.00004 0.00007 2.07354 R48 2.70156 0.00005 -0.00008 0.00003 -0.00005 2.70151 R49 2.88142 -0.00002 0.00000 0.00006 0.00005 2.88147 R50 2.89271 0.00002 -0.00011 0.00007 -0.00003 2.89268 R51 2.07156 -0.00001 0.00004 0.00000 0.00004 2.07160 R52 2.72356 0.00002 -0.00017 -0.00008 -0.00025 2.72331 R53 2.63994 -0.00007 0.00003 0.00004 0.00007 2.64001 R54 2.92993 0.00002 0.00003 0.00004 0.00007 2.93000 R55 2.07910 0.00000 0.00000 0.00002 0.00002 2.07912 R56 2.67966 -0.00002 0.00007 -0.00002 0.00005 2.67971 R57 2.92321 0.00001 -0.00003 -0.00004 -0.00007 2.92314 R58 2.07465 0.00001 -0.00003 0.00002 -0.00001 2.07465 R59 2.69891 -0.00004 0.00007 0.00002 0.00010 2.69901 R60 2.05919 -0.00001 0.00000 0.00001 0.00002 2.05921 R61 2.72207 0.00000 -0.00001 0.00007 0.00006 2.72213 R62 1.83918 -0.00001 0.00002 -0.00002 0.00000 1.83918 R63 1.83472 0.00001 0.00001 -0.00001 0.00000 1.83472 R64 2.55324 -0.00002 -0.00006 -0.00003 -0.00009 2.55315 R65 2.27986 0.00000 0.00001 0.00001 0.00002 2.27988 R66 2.73703 0.00000 0.00002 0.00002 0.00004 2.73707 R67 2.06207 -0.00001 -0.00004 -0.00003 -0.00008 2.06199 R68 2.06227 0.00000 0.00004 0.00003 0.00007 2.06235 R69 2.05950 0.00000 0.00000 0.00001 0.00001 2.05951 R70 2.89156 0.00003 -0.00009 0.00005 -0.00003 2.89153 R71 2.08134 -0.00001 -0.00001 0.00001 0.00000 2.08134 R72 2.68766 0.00001 -0.00002 -0.00003 -0.00004 2.68762 R73 2.89117 0.00002 0.00003 0.00004 0.00008 2.89125 R74 2.91036 0.00001 -0.00001 0.00002 0.00001 2.91037 R75 2.06828 0.00000 -0.00001 0.00001 0.00000 2.06828 R76 2.67530 -0.00002 0.00000 -0.00004 -0.00004 2.67526 R77 2.67269 0.00001 0.00001 0.00002 0.00003 2.67272 R78 2.91191 -0.00001 -0.00001 0.00000 -0.00001 2.91190 R79 2.07013 0.00001 -0.00002 0.00001 0.00000 2.07013 R80 2.66347 -0.00001 0.00000 0.00000 0.00000 2.66347 R81 2.90883 -0.00005 0.00002 0.00002 0.00004 2.90888 R82 2.06943 0.00000 -0.00002 0.00002 0.00000 2.06943 R83 2.69338 -0.00004 0.00011 -0.00004 0.00007 2.69345 R84 2.07085 0.00000 0.00002 0.00002 0.00004 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0.46792 D183 3.06330 -0.00002 -0.00020 0.00019 -0.00001 3.06329 D184 -0.04606 0.00001 -0.00029 -0.00042 -0.00071 -0.04678 D185 -0.95474 0.00004 0.00478 0.00347 0.00825 -0.94649 D186 1.15537 0.00004 0.00484 0.00349 0.00833 1.16370 D187 -3.03979 0.00003 0.00457 0.00333 0.00790 -3.03189 D188 -3.04854 -0.00001 0.00008 0.00008 0.00017 -3.04837 D189 1.13113 -0.00001 0.00010 -0.00016 -0.00006 1.13107 D190 -0.98650 0.00000 0.00001 -0.00001 0.00000 -0.98650 D191 1.13094 0.00000 -0.00002 0.00009 0.00007 1.13101 D192 -0.97257 0.00000 0.00000 -0.00016 -0.00016 -0.97273 D193 -3.09020 0.00001 -0.00009 0.00000 -0.00010 -3.09030 D194 -1.01170 -0.00001 -0.00003 0.00004 0.00002 -1.01169 D195 -3.11522 -0.00001 -0.00001 -0.00020 -0.00021 -3.11543 D196 1.05033 0.00000 -0.00010 -0.00005 -0.00015 1.05018 D197 1.03507 -0.00001 -0.00009 0.00000 -0.00009 1.03498 D198 -1.04947 -0.00001 -0.00008 -0.00003 -0.00011 -1.04958 D199 -3.09677 -0.00001 -0.00019 -0.00003 -0.00022 -3.09699 D200 2.69369 -0.00001 -0.00102 -0.00057 -0.00159 2.69210 D201 -0.49621 0.00000 -0.00094 -0.00038 -0.00133 -0.49753 D202 -1.54182 0.00000 -0.00115 -0.00058 -0.00173 -1.54355 D203 1.55147 0.00001 -0.00107 -0.00040 -0.00147 1.54999 D204 0.53642 0.00000 -0.00097 -0.00058 -0.00155 0.53487 D205 -2.65348 0.00001 -0.00089 -0.00040 -0.00129 -2.65477 D206 2.96577 0.00000 0.00012 -0.00018 -0.00007 2.96571 D207 0.90687 0.00000 0.00012 -0.00019 -0.00007 0.90680 D208 -1.12117 0.00000 0.00009 -0.00022 -0.00013 -1.12130 D209 0.93328 0.00000 0.00011 -0.00017 -0.00006 0.93322 D210 -1.12562 0.00000 0.00012 -0.00018 -0.00006 -1.12568 D211 3.12952 0.00000 0.00008 -0.00021 -0.00012 3.12940 D212 -1.21612 0.00000 0.00009 -0.00020 -0.00011 -1.21624 D213 3.00816 0.00001 0.00009 -0.00021 -0.00012 3.00804 D214 0.98012 0.00000 0.00006 -0.00023 -0.00017 0.97994 D215 -1.01928 0.00000 0.00002 0.00018 0.00020 -1.01909 D216 -3.10966 0.00000 0.00003 0.00016 0.00019 -3.10947 D217 1.06399 0.00000 0.00000 0.00022 0.00022 1.06421 D218 -2.89985 0.00000 -0.00015 -0.00003 -0.00017 -2.90002 D219 -0.80879 0.00001 -0.00018 -0.00003 -0.00021 -0.80900 D220 1.23417 -0.00001 -0.00012 -0.00012 -0.00025 1.23392 D221 -0.88774 0.00000 -0.00019 0.00002 -0.00017 -0.88792 D222 1.18644 0.00000 -0.00026 -0.00003 -0.00029 1.18615 D223 -3.05905 0.00001 -0.00026 -0.00009 -0.00035 -3.05940 D224 1.16240 0.00000 -0.00017 0.00003 -0.00015 1.16225 D225 -3.04661 0.00000 -0.00024 -0.00002 -0.00026 -3.04687 D226 -1.00891 0.00000 -0.00024 -0.00008 -0.00032 -1.00923 D227 -3.06068 0.00000 -0.00015 0.00004 -0.00011 -3.06079 D228 -0.98650 0.00000 -0.00021 -0.00001 -0.00022 -0.98673 D229 1.05120 0.00000 -0.00022 -0.00007 -0.00029 1.05091 D230 -0.83001 0.00001 0.00006 0.00004 0.00010 -0.82991 D231 1.33562 0.00000 -0.00001 0.00003 0.00002 1.33564 D232 -2.86899 0.00000 0.00001 0.00003 0.00004 -2.86895 D233 -1.15879 -0.00002 0.00030 0.00002 0.00032 -1.15847 D234 0.91423 0.00001 0.00016 0.00013 0.00030 0.91453 D235 3.01916 0.00001 0.00024 -0.00002 0.00022 3.01938 D236 3.04387 -0.00002 0.00035 0.00001 0.00035 3.04422 D237 -1.16629 0.00000 0.00021 0.00011 0.00033 -1.16596 D238 0.93863 0.00000 0.00029 -0.00004 0.00025 0.93889 D239 1.02419 -0.00001 0.00035 0.00004 0.00039 1.02458 D240 3.09722 0.00002 0.00022 0.00015 0.00037 3.09759 D241 -1.08104 0.00001 0.00029 0.00000 0.00029 -1.08075 D242 0.98746 0.00001 0.00016 0.00005 0.00021 0.98767 D243 -1.17715 0.00000 0.00017 0.00001 0.00018 -1.17697 D244 3.05841 0.00002 0.00017 0.00005 0.00022 3.05864 D245 3.09965 0.00000 0.00005 0.00005 0.00011 3.09975 D246 0.00771 -0.00001 -0.00002 -0.00014 -0.00016 0.00755 D247 1.06249 0.00000 0.00024 0.00013 0.00037 1.06287 D248 -3.13582 0.00000 0.00023 0.00013 0.00037 -3.13545 D249 -1.04707 0.00000 0.00026 0.00013 0.00039 -1.04668 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.020709 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-1.225992D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 18:21:54 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.336709 -0.628914 2.004806 2 6 0 -4.572056 -0.776157 -0.100380 3 6 0 -5.742363 -0.181476 0.698800 4 6 0 -5.791711 -0.767300 2.111021 5 6 0 -4.440908 -0.605256 2.765673 6 1 0 -6.666382 -0.458575 0.171799 7 1 0 -6.552717 -0.215466 2.677206 8 1 0 -4.370360 -0.406737 3.828569 9 1 0 -4.785517 -1.789282 -0.437572 10 8 0 -3.339160 -0.833304 0.661353 11 8 0 -4.327798 0.098161 -1.171038 12 8 0 -5.613780 1.219839 0.828240 13 1 0 -5.421475 1.549807 -0.065039 14 8 0 -6.159483 -2.139069 1.945432 15 1 0 -6.257880 -2.540251 2.822858 16 6 0 -1.953998 -0.271250 2.474086 17 8 0 -1.511118 -0.663515 3.671083 18 8 0 -1.228865 0.427160 1.783052 19 6 0 -2.076445 -1.750756 4.431643 20 1 0 -2.634149 -2.438722 3.794535 21 1 0 -1.226895 -2.260256 4.888442 22 1 0 -2.725279 -1.352178 5.215419 23 6 0 -2.873903 0.705914 -3.002767 24 6 0 -1.363350 -0.650789 -1.751603 25 6 0 -2.082918 -1.992661 -1.991982 26 6 0 -3.405181 -1.707914 -2.732022 27 6 0 -3.960537 -0.299242 -2.508230 28 1 0 -3.025844 0.874173 -4.073931 29 1 0 -2.298565 -2.424569 -1.006058 30 1 0 -3.139409 -1.729885 -3.800291 31 1 0 -4.857118 -0.184838 -3.124653 32 1 0 -1.800017 -0.204181 -0.856254 33 8 0 -1.547763 0.221581 -2.869453 34 8 0 0.007124 -0.720811 -1.459955 35 8 0 -1.387549 -2.917241 -2.805684 36 1 0 -0.628976 -3.256809 -2.285840 37 8 0 -4.414856 -2.664233 -2.460934 38 1 0 -4.062806 -3.530736 -2.724941 39 6 0 -3.006701 2.063920 -2.294761 40 8 0 -4.138781 2.673124 -2.642441 41 8 0 -2.174012 2.535956 -1.542453 42 6 0 1.931655 0.105918 -2.633820 43 6 0 2.696799 -0.512433 -0.392359 44 6 0 2.965578 -1.855887 -1.075040 45 6 0 1.807014 -2.280961 -2.013687 46 6 0 0.955999 -1.076856 -2.481319 47 1 0 2.790310 -0.229493 -3.228984 48 1 0 3.074119 -2.599584 -0.271531 49 1 0 2.281103 -2.711430 -2.905440 50 1 0 0.450316 -1.293329 -3.421978 51 1 0 1.863600 -0.617141 0.312317 52 8 0 2.369339 0.523934 -1.338682 53 8 0 3.857579 -0.119300 0.278267 54 8 0 4.136753 -1.781412 -1.871057 55 1 0 4.824065 -1.359779 -1.326041 56 8 0 0.944690 -3.234037 -1.390831 57 1 0 1.435237 -4.065730 -1.289420 58 6 0 1.328256 1.274578 -3.405306 59 8 0 1.189682 2.400794 -2.671941 60 8 0 1.042192 1.180032 -4.573544 61 6 0 0.713770 3.551017 -3.412446 62 1 0 1.353138 3.728038 -4.278761 63 1 0 -0.313132 3.382573 -3.741287 64 1 0 0.767167 4.386873 -2.715121 65 6 0 4.885371 0.058464 2.436669 66 6 0 6.177933 1.959503 1.839166 67 6 0 5.061004 2.543688 0.954232 68 6 0 3.687883 2.033542 1.432449 69 6 0 3.704633 0.500444 1.569598 70 1 0 4.723936 0.450116 3.453343 71 1 0 5.226543 2.186313 -0.067985 72 1 0 3.470650 2.465183 2.415165 73 1 0 2.772650 0.148896 2.026486 74 1 0 7.158721 2.170286 1.401530 75 8 0 6.118160 0.547572 1.923117 76 8 0 6.036262 2.582354 3.101049 77 1 0 6.838756 2.416940 3.621619 78 8 0 5.143498 3.949951 0.907802 79 1 0 5.249173 4.250187 1.827286 80 8 0 2.628046 2.459744 0.580034 81 1 0 2.838024 2.151119 -0.322891 82 6 0 4.935327 -1.466446 2.550675 83 8 0 6.165085 -1.917083 2.794662 84 8 0 3.940974 -2.161361 2.476606 85 6 0 6.287658 -3.344287 2.969771 86 1 0 5.968501 -3.865461 2.064049 87 1 0 7.345017 -3.520236 3.163051 88 1 0 5.677312 -3.677066 3.812612 89 6 0 -4.384459 3.974840 -2.059438 90 1 0 -3.591614 4.669559 -2.344677 91 1 0 -5.342191 4.295330 -2.466315 92 1 0 -4.430196 3.898408 -0.970337 93 19 0 0.000256 1.875979 -0.052113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761008 0.0356505 0.0326487 Leave Link 202 at Thu Oct 23 18:21:54 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.8152454032 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= 93 NActive= 93 NUniq= 93 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 Oct 23 18:21:54 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 815 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 18:22:00 2014, MaxMem= 1048576000 cpu: 49.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 18:22:01 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000112 -0.000473 -0.000059 Rot= 1.000000 -0.000020 0.000004 -0.000032 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87207161839 Leave Link 401 at Thu Oct 23 18:22:42 2014, MaxMem= 1048576000 cpu: 325.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10170032513 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10170032513 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 2.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.11D-03 OVMax= 1.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 E= -3496.10175164381 Delta-E= -0.000051318681 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10175164381 IErMin= 2 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-07 BMatP= 2.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-01 0.106D+01 Coeff: -0.603D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.89D-04 DE=-5.13D-05 OVMax= 3.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.06D+00 E= -3496.10175154848 Delta-E= 0.000000095326 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10175164381 IErMin= 2 ErrMin= 1.31D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 6.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.659D+00 0.395D+00 Coeff: -0.536D-01 0.659D+00 0.395D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.54D-04 DE= 9.53D-08 OVMax= 2.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.84D-07 CP: 1.00D+00 1.08D+00 4.99D-01 E= -3496.10175246364 Delta-E= -0.000000915157 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10175246364 IErMin= 4 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-08 BMatP= 6.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.204D+00 0.183D+00 0.631D+00 Coeff: -0.181D-01 0.204D+00 0.183D+00 0.631D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=3.70D-05 DE=-9.15D-07 OVMax= 7.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.08D+00 4.99D-01 7.26D-01 E= -3496.10175248437 Delta-E= -0.000000020727 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10175248437 IErMin= 5 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 3.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-02 0.659D-01 0.771D-01 0.400D+00 0.463D+00 Coeff: -0.620D-02 0.659D-01 0.771D-01 0.400D+00 0.463D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.68D-05 DE=-2.07D-08 OVMax= 3.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.35D-08 CP: 1.00D+00 1.08D+00 5.07D-01 7.94D-01 6.34D-01 E= -3496.10175249242 Delta-E= -0.000000008054 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10175249242 IErMin= 6 ErrMin= 5.28D-07 ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-03 0.751D-02 0.172D-01 0.132D+00 0.244D+00 0.600D+00 Coeff: -0.916D-03 0.751D-02 0.172D-01 0.132D+00 0.244D+00 0.600D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=3.58D-06 DE=-8.05D-09 OVMax= 5.12D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.08D+00 5.12D-01 8.11D-01 6.64D-01 CP: 6.58D-01 E= -3496.10175249320 Delta-E= -0.000000000782 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10175249320 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-11 BMatP= 6.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03-0.406D-02 0.147D-03 0.238D-01 0.736D-01 0.313D+00 Coeff-Com: 0.594D+00 Coeff: 0.220D-03-0.406D-02 0.147D-03 0.238D-01 0.736D-01 0.313D+00 Coeff: 0.594D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.21D-06 DE=-7.82D-10 OVMax= 2.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.45D-09 CP: 1.00D+00 1.08D+00 5.12D-01 8.12D-01 6.76D-01 CP: 6.96D-01 6.43D-01 E= -3496.10175249321 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10175249321 IErMin= 8 ErrMin= 9.29D-08 ErrMax= 9.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 6.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.335D-02-0.153D-02 0.315D-02 0.242D-01 0.142D+00 Coeff-Com: 0.368D+00 0.467D+00 Coeff: 0.225D-03-0.335D-02-0.153D-02 0.315D-02 0.242D-01 0.142D+00 Coeff: 0.368D+00 0.467D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=7.80D-07 DE=-9.09D-12 OVMax= 1.68D-06 SCF Done: E(RB3LYP) = -3496.10175249 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0075 KE= 3.470064522370D+03 PE=-2.672806464322D+04 EE= 1.048408312295D+04 Leave Link 502 at Thu Oct 23 18:28:59 2014, MaxMem= 1048576000 cpu: 3010.1 (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 Oct 23 18:29:00 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 18:29:00 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 18:32:09 2014, MaxMem= 1048576000 cpu: 1510.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.86081284D-01-3.18454388D-01 1.75205360D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010898 -0.000078039 -0.000017133 2 6 0.000006767 -0.000057172 0.000053662 3 6 0.000029408 0.000016703 0.000029087 4 6 -0.000005263 -0.000017456 0.000003867 5 6 -0.000013821 0.000001062 0.000013080 6 1 -0.000012545 -0.000007555 0.000014689 7 1 0.000002263 0.000009950 -0.000005246 8 1 0.000013442 -0.000004461 0.000009464 9 1 -0.000012090 0.000025783 -0.000001406 10 8 -0.000033592 -0.000005929 0.000003743 11 8 0.000065930 0.000040104 -0.000003248 12 8 -0.000044488 0.000000411 0.000009084 13 1 0.000031752 0.000009695 -0.000022498 14 8 0.000014893 0.000017000 -0.000002561 15 1 -0.000004749 0.000002877 -0.000001076 16 6 0.000017813 0.000131185 0.000020854 17 8 -0.000007254 -0.000034446 -0.000006857 18 8 -0.000008819 -0.000027558 -0.000010247 19 6 -0.000021302 0.000017689 -0.000000770 20 1 -0.000022040 -0.000001709 -0.000015359 21 1 -0.000005274 0.000010630 -0.000017149 22 1 0.000001503 0.000009199 -0.000000410 23 6 0.000040810 0.000060306 -0.000028922 24 6 0.000029426 0.000046837 0.000072087 25 6 0.000150564 0.000013246 -0.000002633 26 6 -0.000014419 0.000075203 0.000037209 27 6 0.000027660 -0.000023032 -0.000070236 28 1 -0.000014719 -0.000015960 0.000000663 29 1 -0.000014048 -0.000024169 -0.000006492 30 1 -0.000016061 -0.000025606 -0.000012697 31 1 0.000009804 -0.000003096 -0.000002378 32 1 0.000060418 0.000005114 0.000023342 33 8 -0.000048739 -0.000027575 -0.000060743 34 8 -0.000113256 -0.000065188 -0.000017298 35 8 -0.000043272 0.000006902 0.000038488 36 1 0.000005511 0.000013261 -0.000006819 37 8 -0.000034878 -0.000033344 -0.000017962 38 1 0.000001357 0.000002646 -0.000010772 39 6 -0.000116350 -0.000102578 -0.000010380 40 8 0.000025388 0.000022046 -0.000005781 41 8 0.000045060 0.000029139 0.000010525 42 6 0.000018838 -0.000032486 -0.000116654 43 6 0.000064806 0.000033897 0.000098535 44 6 0.000076188 -0.000038799 -0.000043433 45 6 -0.000041253 -0.000031411 0.000105665 46 6 0.000040093 0.000034399 -0.000033815 47 1 -0.000000919 0.000004090 -0.000001608 48 1 -0.000020865 0.000007158 0.000009466 49 1 -0.000005694 -0.000009919 -0.000008286 50 1 0.000001741 0.000005420 0.000016560 51 1 0.000031530 -0.000015384 0.000011574 52 8 -0.000033846 0.000095308 0.000040745 53 8 -0.000056712 -0.000037490 -0.000042802 54 8 -0.000021476 0.000021060 0.000009274 55 1 -0.000000721 -0.000009933 0.000004036 56 8 0.000072902 0.000018189 -0.000088293 57 1 -0.000009916 -0.000009960 0.000045796 58 6 -0.000096341 -0.000041461 -0.000002707 59 8 0.000004416 -0.000015864 0.000006482 60 8 0.000066849 0.000002765 -0.000003438 61 6 0.000032004 0.000011548 0.000005610 62 1 -0.000014911 -0.000006491 -0.000005741 63 1 0.000002470 0.000001496 0.000006748 64 1 0.000009034 0.000003894 -0.000007585 65 6 -0.000025672 -0.000001890 0.000040883 66 6 -0.000011130 -0.000012752 -0.000028025 67 6 -0.000013725 0.000033367 0.000009776 68 6 -0.000026532 -0.000032986 -0.000098581 69 6 -0.000053778 0.000017953 -0.000032957 70 1 0.000031113 0.000006063 -0.000004615 71 1 -0.000000949 -0.000005268 -0.000003334 72 1 -0.000006164 -0.000014512 0.000002915 73 1 0.000002592 0.000016017 -0.000012072 74 1 0.000004158 -0.000005519 0.000000267 75 8 0.000026781 0.000017980 0.000026747 76 8 -0.000004382 -0.000012599 0.000013482 77 1 -0.000000277 0.000004461 0.000003837 78 8 -0.000012789 -0.000011022 -0.000004179 79 1 0.000011323 0.000004318 0.000000875 80 8 -0.000008248 -0.000020230 0.000011339 81 1 0.000033612 -0.000014851 0.000046028 82 6 -0.000055070 -0.000039871 0.000005243 83 8 0.000043712 0.000001876 0.000012951 84 8 0.000034445 0.000047098 -0.000005177 85 6 -0.000013357 0.000006936 0.000001926 86 1 0.000002184 -0.000005684 0.000005362 87 1 0.000000452 -0.000005160 0.000005197 88 1 -0.000000399 0.000000473 0.000004575 89 6 -0.000014244 0.000014633 0.000004652 90 1 0.000006617 -0.000005915 -0.000005554 91 1 0.000003430 -0.000007712 -0.000000825 92 1 -0.000000988 0.000006658 -0.000007571 93 19 -0.000032824 0.000015997 0.000017928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150564 RMS 0.000033930 Leave Link 716 at Thu Oct 23 18:32:09 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 0.000205474 RMS 0.000027833 Search for a local minimum. Step number 51 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27833D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.50D-06 DEPred=-1.23D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 6.0000D-01 8.0167D-02 Trust test= 1.22D+00 RLast= 2.67D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 0 -1 ITU= 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 0 ITU= 1 1 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00060 0.00184 0.00272 0.00301 0.00400 Eigenvalues --- 0.00455 0.00504 0.00512 0.00524 0.00571 Eigenvalues --- 0.00709 0.00766 0.00941 0.01041 0.01187 Eigenvalues --- 0.01273 0.01314 0.01356 0.01416 0.01479 Eigenvalues --- 0.01496 0.01510 0.01521 0.01561 0.01572 Eigenvalues --- 0.01590 0.01609 0.01691 0.01696 0.01708 Eigenvalues --- 0.01813 0.02032 0.02067 0.02203 0.02219 Eigenvalues --- 0.02244 0.02311 0.02613 0.02749 0.02899 Eigenvalues --- 0.03172 0.03296 0.03391 0.03520 0.03617 Eigenvalues --- 0.03806 0.03865 0.04093 0.04351 0.04379 Eigenvalues --- 0.04483 0.04525 0.04566 0.04601 0.04658 Eigenvalues --- 0.04729 0.04833 0.04912 0.04945 0.05004 Eigenvalues --- 0.05079 0.05120 0.05272 0.05308 0.05338 Eigenvalues --- 0.05504 0.05547 0.05679 0.05694 0.05734 Eigenvalues --- 0.05822 0.05946 0.06213 0.06321 0.06398 Eigenvalues --- 0.06448 0.06554 0.06689 0.06777 0.06934 Eigenvalues --- 0.07044 0.07082 0.07129 0.07206 0.07230 Eigenvalues --- 0.07302 0.07507 0.07566 0.07699 0.07800 Eigenvalues --- 0.07997 0.08184 0.08426 0.08685 0.09186 Eigenvalues --- 0.09749 0.09783 0.09933 0.10252 0.10321 Eigenvalues --- 0.10335 0.10348 0.10435 0.10687 0.10785 Eigenvalues --- 0.10793 0.10823 0.10826 0.11266 0.11673 Eigenvalues --- 0.12170 0.12206 0.13125 0.14191 0.14710 Eigenvalues --- 0.14892 0.15272 0.15715 0.15787 0.15880 Eigenvalues --- 0.15907 0.15967 0.15988 0.15991 0.15997 Eigenvalues --- 0.16000 0.16001 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16022 0.16036 0.16041 0.16079 Eigenvalues --- 0.16153 0.16155 0.16341 0.17086 0.17175 Eigenvalues --- 0.17412 0.17465 0.17657 0.18361 0.18653 Eigenvalues --- 0.18928 0.19379 0.19528 0.19693 0.19771 Eigenvalues --- 0.20353 0.20487 0.20609 0.21158 0.21566 Eigenvalues --- 0.21907 0.23101 0.23578 0.23833 0.24225 Eigenvalues --- 0.24476 0.24700 0.24841 0.24976 0.25003 Eigenvalues --- 0.25023 0.25059 0.25087 0.25328 0.25425 Eigenvalues --- 0.25537 0.25955 0.26067 0.26198 0.26313 Eigenvalues --- 0.26401 0.26479 0.26620 0.27151 0.27201 Eigenvalues --- 0.27509 0.28084 0.28894 0.29375 0.29684 Eigenvalues --- 0.29883 0.30602 0.30742 0.30937 0.31161 Eigenvalues --- 0.31271 0.31461 0.31516 0.31587 0.31628 Eigenvalues --- 0.31689 0.31709 0.31748 0.31861 0.31923 Eigenvalues --- 0.31935 0.31944 0.31956 0.32098 0.32228 Eigenvalues --- 0.32668 0.33479 0.33522 0.33746 0.33988 Eigenvalues --- 0.34164 0.34226 0.34231 0.34238 0.34240 Eigenvalues --- 0.34256 0.34342 0.34430 0.34461 0.34464 Eigenvalues --- 0.34505 0.37837 0.38800 0.39384 0.39523 Eigenvalues --- 0.39770 0.40714 0.40906 0.41868 0.42039 Eigenvalues --- 0.42490 0.42919 0.43065 0.43265 0.43362 Eigenvalues --- 0.43397 0.43690 0.44123 0.44242 0.44389 Eigenvalues --- 0.44489 0.44821 0.45173 0.45620 0.45788 Eigenvalues --- 0.46594 0.47521 0.49537 0.50906 0.51650 Eigenvalues --- 0.52455 0.53100 0.54200 0.55428 0.56513 Eigenvalues --- 0.57512 0.57760 0.57969 0.58033 0.58076 Eigenvalues --- 0.58125 0.58176 0.63753 0.65484 0.71632 Eigenvalues --- 0.79414 0.89420 0.96028 0.97520 0.98785 Eigenvalues --- 1.00748 2.56877 5.16195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-6.10478134D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.57D-06 SmlDif= 1.00D-05 RMS Error= 0.6540596119D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.30132 0.09181 -0.55771 0.02898 0.13560 Iteration 1 RMS(Cart)= 0.00249869 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ITry= 1 IFail=0 DXMaxC= 2.10D-02 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 2.53444 -0.00001 -0.00006 -0.00001 -0.00006 2.53438 R2 2.56798 -0.00002 0.00008 0.00002 0.00011 2.56808 R3 2.84090 -0.00002 -0.00002 0.00001 -0.00001 2.84089 R4 2.90425 0.00003 0.00001 0.00019 0.00020 2.90445 R5 2.05771 -0.00002 -0.00002 -0.00007 -0.00009 2.05762 R6 2.74078 -0.00005 -0.00005 -0.00010 -0.00016 2.74062 R7 2.65263 0.00008 0.00009 0.00023 0.00032 2.65294 R8 2.89072 0.00000 0.00001 -0.00001 0.00000 2.89072 R9 2.07726 0.00000 -0.00001 0.00002 0.00001 2.07727 R10 2.67045 0.00001 0.00000 -0.00001 -0.00001 2.67045 R11 2.85311 -0.00003 0.00006 0.00004 0.00010 2.85321 R12 2.07372 0.00000 -0.00002 -0.00002 -0.00004 2.07369 R13 2.70200 -0.00002 0.00003 -0.00004 -0.00001 2.70199 R14 2.04766 0.00001 -0.00001 -0.00001 -0.00002 2.04764 R15 2.72599 0.00007 0.00006 -0.00003 0.00003 2.72601 R16 1.83586 0.00003 0.00001 0.00003 0.00004 1.83591 R17 1.83265 0.00000 0.00001 0.00000 0.00001 1.83266 R18 2.52320 -0.00005 0.00002 -0.00001 0.00002 2.52322 R19 2.30757 -0.00002 0.00000 0.00001 0.00001 2.30758 R20 2.72549 -0.00002 -0.00002 0.00000 -0.00002 2.72548 R21 2.06165 0.00002 0.00000 0.00003 0.00003 2.06169 R22 2.06144 -0.00001 0.00000 -0.00003 -0.00003 2.06141 R23 2.06504 0.00000 0.00002 0.00000 0.00002 2.06506 R24 2.94923 -0.00003 -0.00011 -0.00026 -0.00038 2.94886 R25 2.06905 0.00000 0.00001 0.00000 0.00002 2.06906 R26 2.67982 0.00000 -0.00005 -0.00002 -0.00007 2.67975 R27 2.90495 -0.00002 0.00005 0.00000 0.00005 2.90501 R28 2.91299 -0.00003 0.00008 -0.00005 0.00004 2.91302 R29 2.06300 0.00003 0.00000 0.00005 0.00006 2.06305 R30 2.70213 0.00005 0.00013 0.00023 0.00037 2.70249 R31 2.65112 -0.00004 -0.00006 -0.00012 -0.00018 2.65094 R32 2.91356 0.00007 -0.00006 0.00006 0.00000 2.91356 R33 2.07448 0.00001 -0.00001 0.00002 0.00001 2.07449 R34 2.67281 -0.00005 -0.00010 -0.00010 -0.00020 2.67261 R35 2.89249 -0.00001 0.00005 -0.00003 0.00002 2.89251 R36 2.08069 0.00001 -0.00002 0.00001 -0.00001 2.08068 R37 2.67747 0.00004 -0.00001 0.00004 0.00003 2.67750 R38 2.06744 -0.00001 -0.00001 0.00001 0.00000 2.06744 R39 5.41620 0.00000 0.00043 -0.00054 -0.00011 5.41609 R40 2.71905 0.00008 0.00008 0.00013 0.00021 2.71926 R41 1.85249 -0.00001 0.00000 0.00001 0.00001 1.85250 R42 1.83651 0.00000 0.00001 0.00000 0.00002 1.83652 R43 2.51668 0.00000 -0.00009 0.00000 -0.00009 2.51659 R44 2.30063 0.00005 0.00002 0.00004 0.00006 2.30069 R45 2.73502 0.00001 0.00007 0.00007 0.00014 2.73517 R46 2.91172 -0.00001 -0.00002 -0.00005 -0.00007 2.91165 R47 2.07354 0.00000 0.00004 -0.00001 0.00003 2.07358 R48 2.70151 0.00007 0.00001 0.00006 0.00007 2.70157 R49 2.88147 -0.00002 0.00003 -0.00004 0.00000 2.88147 R50 2.89268 0.00000 -0.00008 0.00004 -0.00004 2.89264 R51 2.07160 -0.00002 0.00001 -0.00003 -0.00002 2.07158 R52 2.72331 0.00007 -0.00011 0.00004 -0.00007 2.72324 R53 2.64001 -0.00013 0.00000 -0.00009 -0.00008 2.63993 R54 2.93000 -0.00001 0.00003 0.00004 0.00007 2.93007 R55 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R56 2.67971 -0.00002 0.00002 -0.00001 0.00002 2.67973 R57 2.92314 0.00006 -0.00004 0.00007 0.00003 2.92317 R58 2.07465 0.00001 -0.00002 0.00001 0.00000 2.07464 R59 2.69901 -0.00007 0.00002 -0.00006 -0.00004 2.69897 R60 2.05921 -0.00002 0.00000 -0.00004 -0.00004 2.05917 R61 2.72213 -0.00004 0.00002 -0.00004 -0.00002 2.72211 R62 1.83918 0.00000 0.00001 0.00001 0.00002 1.83920 R63 1.83472 0.00001 0.00001 0.00001 0.00002 1.83475 R64 2.55315 0.00001 -0.00006 0.00000 -0.00005 2.55310 R65 2.27988 -0.00001 0.00000 0.00000 0.00000 2.27988 R66 2.73707 0.00000 0.00002 0.00004 0.00006 2.73714 R67 2.06199 -0.00001 -0.00004 -0.00004 -0.00008 2.06192 R68 2.06235 0.00000 0.00004 0.00002 0.00006 2.06241 R69 2.05951 0.00000 0.00000 0.00001 0.00001 2.05953 R70 2.89153 0.00005 -0.00004 0.00008 0.00003 2.89156 R71 2.08134 -0.00001 -0.00002 -0.00002 -0.00004 2.08131 R72 2.68762 0.00001 -0.00001 0.00000 -0.00001 2.68761 R73 2.89125 0.00001 0.00003 0.00003 0.00006 2.89131 R74 2.91037 0.00002 0.00000 0.00001 0.00001 2.91038 R75 2.06828 0.00000 -0.00001 0.00000 -0.00001 2.06827 R76 2.67526 -0.00001 -0.00002 -0.00003 -0.00005 2.67521 R77 2.67272 0.00001 0.00003 0.00002 0.00005 2.67277 R78 2.91190 -0.00001 -0.00001 -0.00005 -0.00006 2.91183 R79 2.07013 0.00000 -0.00002 0.00001 -0.00001 2.07012 R80 2.66347 -0.00001 0.00000 0.00000 -0.00001 2.66346 R81 2.90888 -0.00008 0.00001 -0.00016 -0.00016 2.90872 R82 2.06943 0.00000 -0.00002 -0.00001 -0.00003 2.06940 R83 2.69345 -0.00006 0.00004 -0.00002 0.00002 2.69347 R84 2.07089 -0.00001 0.00000 -0.00002 -0.00002 2.07087 R85 1.83445 0.00000 0.00001 0.00000 0.00002 1.83446 R86 1.83873 0.00000 0.00001 0.00001 0.00002 1.83875 R87 1.84634 -0.00003 0.00005 0.00000 0.00005 1.84639 R88 2.51760 0.00004 -0.00002 0.00000 -0.00002 2.51758 R89 2.29672 -0.00005 0.00000 -0.00002 -0.00002 2.29670 R90 2.72710 0.00001 0.00008 0.00005 0.00013 2.72723 R91 2.06475 0.00000 -0.00001 0.00000 -0.00001 2.06474 R92 2.05826 0.00000 -0.00001 0.00000 -0.00001 2.05825 R93 2.06460 0.00000 -0.00001 -0.00001 -0.00002 2.06458 R94 2.06370 0.00000 -0.00001 0.00000 -0.00001 2.06369 R95 2.05756 -0.00001 -0.00001 -0.00001 -0.00002 2.05754 R96 2.06497 0.00000 -0.00001 -0.00002 -0.00002 2.06495 A1 2.16763 0.00004 -0.00013 -0.00020 -0.00034 2.16730 A2 2.18457 -0.00005 0.00013 -0.00001 0.00013 2.18470 A3 1.92415 0.00001 -0.00003 0.00024 0.00021 1.92437 A4 1.95171 -0.00001 0.00011 0.00006 0.00018 1.95189 A5 1.97083 -0.00002 0.00012 0.00023 0.00035 1.97118 A6 1.86306 0.00000 0.00001 0.00011 0.00012 1.86318 A7 1.86776 0.00001 -0.00004 -0.00019 -0.00022 1.86754 A8 1.95783 0.00000 -0.00006 -0.00021 -0.00027 1.95756 A9 1.85169 0.00001 -0.00016 -0.00002 -0.00017 1.85152 A10 1.93526 0.00001 0.00000 -0.00007 -0.00007 1.93519 A11 1.86843 0.00000 -0.00001 0.00003 0.00002 1.86845 A12 1.94126 0.00000 0.00000 0.00016 0.00016 1.94142 A13 1.89541 -0.00001 0.00003 -0.00005 -0.00002 1.89539 A14 1.87353 0.00000 0.00005 -0.00003 0.00002 1.87355 A15 1.95021 0.00000 -0.00007 -0.00004 -0.00011 1.95009 A16 1.90746 -0.00001 -0.00006 -0.00026 -0.00032 1.90714 A17 1.88190 0.00000 0.00008 0.00008 0.00016 1.88206 A18 1.84294 0.00000 -0.00002 -0.00008 -0.00010 1.84284 A19 1.92066 0.00000 0.00000 0.00009 0.00009 1.92074 A20 1.96417 0.00000 0.00002 0.00005 0.00007 1.96425 A21 1.94317 0.00000 -0.00002 0.00011 0.00009 1.94326 A22 2.08143 -0.00002 -0.00015 -0.00034 -0.00049 2.08093 A23 2.10147 0.00000 0.00005 0.00010 0.00016 2.10163 A24 2.09814 0.00002 0.00007 0.00020 0.00027 2.09841 A25 2.11161 -0.00001 0.00010 0.00003 0.00012 2.11173 A26 2.18921 0.00011 -0.00006 -0.00039 -0.00045 2.18876 A27 1.84481 0.00001 -0.00001 -0.00006 -0.00007 1.84473 A28 1.89462 0.00000 -0.00001 0.00000 -0.00001 1.89461 A29 2.11183 -0.00014 0.00005 -0.00027 -0.00022 2.11162 A30 2.10087 0.00006 0.00002 0.00008 0.00010 2.10097 A31 2.06961 0.00008 -0.00007 0.00021 0.00013 2.06974 A32 2.17026 -0.00013 -0.00010 -0.00029 -0.00039 2.16987 A33 1.94743 -0.00001 0.00001 -0.00009 -0.00008 1.94735 A34 1.84175 -0.00001 -0.00006 -0.00010 -0.00016 1.84159 A35 1.91346 -0.00001 0.00011 0.00016 0.00027 1.91373 A36 1.92637 0.00001 0.00001 0.00001 0.00002 1.92638 A37 1.92339 0.00000 -0.00004 0.00001 -0.00003 1.92336 A38 1.90966 0.00001 -0.00003 0.00001 -0.00002 1.90964 A39 1.88847 0.00000 0.00003 -0.00006 -0.00003 1.88844 A40 1.98379 0.00000 -0.00001 -0.00005 -0.00006 1.98373 A41 1.94214 -0.00004 0.00004 -0.00012 -0.00008 1.94207 A42 1.84859 0.00000 0.00000 0.00028 0.00029 1.84887 A43 1.87847 0.00002 0.00001 0.00001 0.00002 1.87849 A44 1.91687 0.00004 -0.00007 -0.00004 -0.00011 1.91676 A45 1.87266 -0.00003 -0.00009 -0.00028 -0.00037 1.87229 A46 1.92727 -0.00002 -0.00009 0.00002 -0.00007 1.92721 A47 2.03195 -0.00005 0.00019 -0.00020 0.00000 2.03194 A48 1.91770 0.00002 -0.00011 0.00036 0.00025 1.91795 A49 1.81385 0.00004 0.00024 0.00021 0.00045 1.81430 A50 1.89542 0.00005 -0.00014 -0.00007 -0.00021 1.89521 A51 1.89064 0.00000 0.00000 0.00014 0.00014 1.89078 A52 1.86935 0.00000 -0.00011 -0.00006 -0.00017 1.86918 A53 2.01447 0.00002 0.00018 0.00008 0.00027 2.01474 A54 1.91269 0.00000 -0.00009 -0.00015 -0.00024 1.91246 A55 1.84027 -0.00001 0.00003 0.00004 0.00007 1.84034 A56 1.93486 -0.00001 -0.00002 -0.00006 -0.00009 1.93478 A57 1.99430 0.00001 -0.00012 0.00000 -0.00011 1.99419 A58 1.82864 0.00000 0.00015 0.00011 0.00026 1.82891 A59 1.97649 0.00001 -0.00009 -0.00003 -0.00011 1.97638 A60 1.82120 -0.00001 0.00006 0.00007 0.00013 1.82134 A61 1.91203 0.00000 0.00003 -0.00001 0.00002 1.91204 A62 1.92216 -0.00002 -0.00002 -0.00015 -0.00016 1.92199 A63 1.86876 -0.00001 -0.00022 -0.00064 -0.00086 1.86790 A64 2.07310 0.00004 -0.00021 -0.00028 -0.00049 2.07261 A65 1.85964 -0.00001 0.00020 0.00046 0.00066 1.86030 A66 1.86898 0.00000 -0.00008 0.00018 0.00011 1.86908 A67 1.90150 -0.00001 0.00017 0.00019 0.00036 1.90186 A68 1.88725 0.00000 0.00017 0.00012 0.00028 1.88753 A69 1.85019 0.00021 -0.00016 -0.00030 -0.00046 1.84974 A70 1.98501 0.00003 -0.00003 0.00043 0.00040 1.98541 A71 2.10482 0.00011 -0.00006 -0.00004 -0.00010 2.10472 A72 1.87737 0.00000 0.00006 -0.00011 -0.00004 1.87733 A73 1.86678 -0.00001 0.00001 -0.00003 -0.00002 1.86676 A74 1.93617 0.00004 0.00001 0.00006 0.00007 1.93624 A75 2.17492 -0.00002 -0.00005 -0.00004 -0.00009 2.17483 A76 2.17168 -0.00002 0.00004 -0.00003 0.00002 2.17170 A77 2.03818 0.00002 0.00005 0.00005 0.00010 2.03828 A78 1.89077 0.00001 0.00005 0.00008 0.00012 1.89090 A79 1.90568 -0.00003 0.00001 -0.00008 -0.00008 1.90560 A80 1.96908 0.00005 0.00006 0.00009 0.00015 1.96923 A81 1.91898 0.00002 -0.00010 0.00009 -0.00001 1.91897 A82 1.84368 -0.00002 -0.00008 -0.00005 -0.00013 1.84356 A83 1.93416 -0.00002 0.00006 -0.00011 -0.00006 1.93410 A84 1.91379 -0.00001 -0.00013 0.00002 -0.00011 1.91368 A85 1.95864 0.00000 -0.00009 0.00003 -0.00006 1.95858 A86 1.89143 0.00003 0.00006 0.00001 0.00007 1.89150 A87 1.89451 0.00002 0.00011 0.00001 0.00012 1.89464 A88 1.92818 -0.00002 -0.00001 -0.00008 -0.00009 1.92809 A89 1.87722 -0.00002 0.00006 0.00000 0.00006 1.87728 A90 1.95994 -0.00002 -0.00007 -0.00004 -0.00011 1.95983 A91 1.85966 0.00000 0.00001 0.00001 0.00003 1.85969 A92 1.92760 0.00001 0.00004 -0.00003 0.00001 1.92761 A93 1.90766 0.00000 0.00000 -0.00005 -0.00006 1.90760 A94 1.86681 0.00002 0.00000 0.00008 0.00008 1.86689 A95 1.94334 0.00001 0.00002 0.00003 0.00004 1.94338 A96 1.96135 0.00002 0.00001 0.00001 0.00002 1.96136 A97 1.85101 0.00001 0.00007 -0.00008 -0.00001 1.85100 A98 1.94989 -0.00002 0.00005 0.00010 0.00015 1.95004 A99 1.87259 -0.00001 -0.00001 0.00003 0.00002 1.87261 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-0.00007 -0.00013 -2.90015 D219 -0.80900 0.00001 -0.00009 -0.00008 -0.00017 -0.80917 D220 1.23392 -0.00001 -0.00013 -0.00003 -0.00016 1.23375 D221 -0.88792 0.00000 0.00009 -0.00036 -0.00027 -0.88819 D222 1.18615 0.00000 0.00002 -0.00050 -0.00048 1.18567 D223 -3.05940 0.00002 -0.00004 -0.00033 -0.00037 -3.05977 D224 1.16225 0.00000 0.00011 -0.00039 -0.00029 1.16196 D225 -3.04687 -0.00001 0.00004 -0.00054 -0.00050 -3.04737 D226 -1.00923 0.00001 -0.00002 -0.00037 -0.00039 -1.00962 D227 -3.06079 0.00000 0.00012 -0.00031 -0.00020 -3.06099 D228 -0.98673 -0.00001 0.00005 -0.00046 -0.00041 -0.98714 D229 1.05091 0.00001 -0.00001 -0.00029 -0.00030 1.05061 D230 -0.82991 0.00001 0.00010 0.00035 0.00045 -0.82946 D231 1.33564 0.00000 0.00008 0.00025 0.00033 1.33598 D232 -2.86895 0.00001 0.00006 0.00030 0.00037 -2.86858 D233 -1.15847 -0.00003 -0.00026 0.00065 0.00039 -1.15809 D234 0.91453 0.00000 -0.00012 0.00050 0.00039 0.91492 D235 3.01938 0.00001 -0.00015 0.00060 0.00045 3.01983 D236 3.04422 -0.00003 -0.00026 0.00077 0.00051 3.04473 D237 -1.16596 0.00000 -0.00011 0.00062 0.00051 -1.16545 D238 0.93889 0.00001 -0.00015 0.00072 0.00057 0.93946 D239 1.02458 -0.00002 -0.00018 0.00065 0.00046 1.02505 D240 3.09759 0.00001 -0.00003 0.00050 0.00046 3.09805 D241 -1.08075 0.00002 -0.00007 0.00060 0.00053 -1.08022 D242 0.98767 0.00000 0.00013 0.00041 0.00054 0.98821 D243 -1.17697 -0.00001 0.00004 0.00048 0.00052 -1.17645 D244 3.05864 0.00001 0.00013 0.00048 0.00061 3.05925 D245 3.09975 0.00000 -0.00001 -0.00001 -0.00002 3.09973 D246 0.00755 0.00000 -0.00006 -0.00009 -0.00015 0.00740 D247 1.06287 0.00000 0.00018 0.00013 0.00031 1.06318 D248 -3.13545 0.00000 0.00018 0.00014 0.00031 -3.13514 D249 -1.04668 0.00000 0.00020 0.00014 0.00034 -1.04634 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.021004 0.001800 NO RMS Displacement 0.002501 0.001200 NO Predicted change in Energy=-1.094423D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 18:32:10 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338505 -0.630296 2.005758 2 6 0 -4.572864 -0.777406 -0.100086 3 6 0 -5.742662 -0.180320 0.698250 4 6 0 -5.793415 -0.765137 2.110837 5 6 0 -4.442902 -0.602880 2.766152 6 1 0 -6.666912 -0.456397 0.171100 7 1 0 -6.554679 -0.212762 2.676110 8 1 0 -4.372711 -0.400377 3.828311 9 1 0 -4.788744 -1.789300 -0.439277 10 8 0 -3.341158 -0.839660 0.663013 11 8 0 -4.324182 0.097737 -1.169269 12 8 0 -5.612214 1.220903 0.826786 13 1 0 -5.416478 1.549653 -0.066221 14 8 0 -6.161332 -2.136923 1.945746 15 1 0 -6.260830 -2.537488 2.823336 16 6 0 -1.955556 -0.272234 2.474015 17 8 0 -1.512243 -0.663756 3.671107 18 8 0 -1.230568 0.425310 1.781944 19 6 0 -2.078997 -1.749264 4.433061 20 1 0 -2.635806 -2.438435 3.796443 21 1 0 -1.230174 -2.257913 4.892111 22 1 0 -2.728994 -1.349165 5.215111 23 6 0 -2.873508 0.705334 -3.002395 24 6 0 -1.362621 -0.651341 -1.750760 25 6 0 -2.081989 -1.993214 -1.991853 26 6 0 -3.404567 -1.708448 -2.731321 27 6 0 -3.959662 -0.299714 -2.507211 28 1 0 -3.025527 0.872758 -4.073687 29 1 0 -2.297461 -2.425550 -1.006075 30 1 0 -3.139593 -1.730665 -3.799778 31 1 0 -4.857037 -0.185187 -3.122457 32 1 0 -1.799588 -0.205595 -0.855090 33 8 0 -1.547247 0.221643 -2.868342 34 8 0 0.007862 -0.721277 -1.459597 35 8 0 -1.386795 -2.917443 -2.805917 36 1 0 -0.627759 -3.256659 -2.286513 37 8 0 -4.414127 -2.664705 -2.459501 38 1 0 -4.062089 -3.531312 -2.723213 39 6 0 -3.006909 2.063801 -2.295322 40 8 0 -4.140113 2.671449 -2.641877 41 8 0 -2.173521 2.537475 -1.544768 42 6 0 1.932109 0.106258 -2.633873 43 6 0 2.697638 -0.513263 -0.392822 44 6 0 2.966443 -1.856299 -1.076269 45 6 0 1.807644 -2.280862 -2.014916 46 6 0 0.956461 -1.076509 -2.481656 47 1 0 2.790627 -0.228784 -3.229474 48 1 0 3.075098 -2.600457 -0.273209 49 1 0 2.281545 -2.710810 -2.907018 50 1 0 0.450429 -1.292447 -3.422226 51 1 0 1.864476 -0.618524 0.311797 52 8 0 2.370153 0.523553 -1.338585 53 8 0 3.858296 -0.120469 0.278120 54 8 0 4.137497 -1.781292 -1.872429 55 1 0 4.824702 -1.359431 -1.327434 56 8 0 0.945372 -3.234305 -1.392599 57 1 0 1.436021 -4.065929 -1.290997 58 6 0 1.328717 1.275454 -3.404548 59 8 0 1.191284 2.401337 -2.670512 60 8 0 1.042940 1.181763 -4.572926 61 6 0 0.716861 3.552817 -3.410083 62 1 0 1.351915 3.725330 -4.280419 63 1 0 -0.312831 3.388842 -3.732502 64 1 0 0.778282 4.389430 -2.714319 65 6 0 4.886192 0.057830 2.436484 66 6 0 6.176727 1.960145 1.838679 67 6 0 5.058958 2.543274 0.954102 68 6 0 3.686567 2.031782 1.432870 69 6 0 3.704873 0.498750 1.569634 70 1 0 4.724584 0.449234 3.453206 71 1 0 5.224430 2.186023 -0.068165 72 1 0 3.469520 2.462828 2.415873 73 1 0 2.773261 0.146192 2.026475 74 1 0 7.157182 2.171897 1.400776 75 8 0 6.118399 0.548185 1.922744 76 8 0 6.034755 2.582939 3.100585 77 1 0 6.837504 2.418225 3.621000 78 8 0 5.140090 3.949614 0.907691 79 1 0 5.246179 4.249858 1.827135 80 8 0 2.625856 2.457287 0.581177 81 1 0 2.835465 2.148644 -0.321854 82 6 0 4.937403 -1.467085 2.550327 83 8 0 6.167659 -1.916981 2.793104 84 8 0 3.943385 -2.162539 2.476988 85 6 0 6.291141 -3.344207 2.967968 86 1 0 5.971689 -3.865403 2.062369 87 1 0 7.348718 -3.519572 3.160558 88 1 0 5.681487 -3.677383 3.811139 89 6 0 -4.386345 3.973625 -2.059946 90 1 0 -3.594834 4.668884 -2.347536 91 1 0 -5.345203 4.292445 -2.465460 92 1 0 -4.430008 3.898450 -0.970685 93 19 0 -0.001202 1.876542 -0.052058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760970 0.0356468 0.0326475 Leave Link 202 at Thu Oct 23 18:32:10 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.6684392208 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= 93 NActive= 93 NUniq= 93 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 Oct 23 18:32:10 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 815 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 18:32:17 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 18:32:17 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= 0.000000 -0.000323 0.000033 Rot= 1.000000 -0.000023 0.000001 -0.000021 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.87202850183 Leave Link 401 at Thu Oct 23 18:32:58 2014, MaxMem= 1048576000 cpu: 326.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10169431922 DIIS: error= 9.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10169431922 IErMin= 1 ErrMin= 9.82D-05 ErrMax= 9.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 2.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=9.50D-04 OVMax= 1.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -3496.10175263989 Delta-E= -0.000058320671 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10175263989 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-07 BMatP= 2.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01 0.106D+01 Coeff: -0.550D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=1.95D-04 DE=-5.83D-05 OVMax= 3.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.62D-06 CP: 1.00D+00 1.05D+00 E= -3496.10175247612 Delta-E= 0.000000163771 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10175263989 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 7.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01 0.654D+00 0.398D+00 Coeff: -0.513D-01 0.654D+00 0.398D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.65D-04 DE= 1.64D-07 OVMax= 2.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.72D-07 CP: 1.00D+00 1.08D+00 5.06D-01 E= -3496.10175359869 Delta-E= -0.000001122575 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10175359869 IErMin= 4 ErrMin= 3.76D-06 ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 7.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.210D+00 0.197D+00 0.611D+00 Coeff: -0.183D-01 0.210D+00 0.197D+00 0.611D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=3.99D-05 DE=-1.12D-06 OVMax= 8.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 1.00D+00 1.08D+00 5.07D-01 6.94D-01 E= -3496.10175363192 Delta-E= -0.000000033231 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10175363192 IErMin= 5 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 5.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-02 0.691D-01 0.849D-01 0.390D+00 0.462D+00 Coeff: -0.641D-02 0.691D-01 0.849D-01 0.390D+00 0.462D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.73D-05 DE=-3.32D-08 OVMax= 3.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.17D-08 CP: 1.00D+00 1.08D+00 5.16D-01 7.68D-01 6.33D-01 E= -3496.10175364424 Delta-E= -0.000000012316 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10175364424 IErMin= 6 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-10 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-03 0.832D-02 0.193D-01 0.125D+00 0.234D+00 0.615D+00 Coeff: -0.990D-03 0.832D-02 0.193D-01 0.125D+00 0.234D+00 0.615D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=3.73D-06 DE=-1.23D-08 OVMax= 4.64D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.08D+00 5.21D-01 7.85D-01 6.68D-01 CP: 6.81D-01 E= -3496.10175364473 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10175364473 IErMin= 7 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 7.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.390D-02 0.609D-03 0.233D-01 0.732D-01 0.334D+00 Coeff-Com: 0.572D+00 Coeff: 0.187D-03-0.390D-02 0.609D-03 0.233D-01 0.732D-01 0.334D+00 Coeff: 0.572D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.82D-06 DE=-4.95D-10 OVMax= 2.56D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.04D-09 CP: 1.00D+00 1.08D+00 5.21D-01 7.86D-01 6.78D-01 CP: 7.26D-01 6.36D-01 E= -3496.10175364486 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10175364486 IErMin= 8 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.354D-02-0.177D-02 0.152D-02 0.214D-01 0.147D+00 Coeff-Com: 0.359D+00 0.476D+00 Coeff: 0.230D-03-0.354D-02-0.177D-02 0.152D-02 0.214D-01 0.147D+00 Coeff: 0.359D+00 0.476D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.39D-09 MaxDP=7.51D-07 DE=-1.29D-10 OVMax= 1.35D-06 SCF Done: E(RB3LYP) = -3496.10175364 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0075 KE= 3.470064846820D+03 PE=-2.672777311678D+04 EE= 1.048393807710D+04 Leave Link 502 at Thu Oct 23 18:40:33 2014, MaxMem= 1048576000 cpu: 3625.8 (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 Oct 23 18:40:34 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 18:40:34 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 18:43:43 2014, MaxMem= 1048576000 cpu: 1513.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.88731585D-01-3.14851283D-01 1.75178873D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015588 -0.000075348 -0.000072060 2 6 0.000006858 -0.000022996 0.000057071 3 6 0.000021903 0.000015662 0.000020540 4 6 0.000008887 -0.000035998 0.000011276 5 6 -0.000012814 0.000020566 0.000018032 6 1 -0.000010925 -0.000006498 0.000004474 7 1 -0.000002858 0.000011026 -0.000000995 8 1 0.000016377 -0.000013063 0.000021493 9 1 -0.000005095 0.000021271 0.000026601 10 8 -0.000008827 -0.000011466 0.000006542 11 8 0.000047789 0.000039028 -0.000015796 12 8 -0.000026690 0.000000366 0.000003302 13 1 0.000013327 0.000001049 -0.000015443 14 8 0.000003094 0.000025421 0.000012713 15 1 0.000001032 0.000006519 -0.000008474 16 6 0.000022429 0.000085323 0.000042818 17 8 -0.000014070 0.000009126 -0.000023060 18 8 -0.000018039 -0.000017338 -0.000008663 19 6 -0.000025193 0.000000406 0.000009850 20 1 -0.000021123 0.000002794 -0.000004483 21 1 -0.000002522 0.000002058 -0.000015238 22 1 0.000008796 0.000013444 -0.000009023 23 6 0.000031544 0.000057859 -0.000012944 24 6 -0.000046239 0.000023703 -0.000049602 25 6 0.000101214 0.000014942 0.000047880 26 6 -0.000010898 0.000088785 0.000009369 27 6 0.000027294 -0.000049791 -0.000004503 28 1 0.000005765 -0.000007476 -0.000007030 29 1 -0.000019891 -0.000014013 0.000000829 30 1 0.000003276 -0.000019604 -0.000013386 31 1 0.000005207 -0.000003610 -0.000012663 32 1 0.000097576 0.000044242 0.000025623 33 8 -0.000029998 -0.000054196 -0.000014985 34 8 -0.000061865 -0.000019796 -0.000038393 35 8 -0.000016492 0.000014225 -0.000014561 36 1 0.000000008 -0.000009944 -0.000011965 37 8 -0.000044251 -0.000054574 -0.000038416 38 1 -0.000005113 0.000007818 -0.000010453 39 6 -0.000049151 -0.000085604 -0.000020671 40 8 -0.000020941 0.000057534 -0.000001927 41 8 0.000001733 0.000010915 0.000021250 42 6 -0.000022225 -0.000021428 -0.000067453 43 6 0.000041667 -0.000017592 0.000114401 44 6 0.000059301 -0.000033812 -0.000055247 45 6 -0.000029580 -0.000040870 0.000070579 46 6 0.000038471 -0.000002541 0.000014022 47 1 -0.000016489 -0.000005455 0.000008045 48 1 -0.000011076 0.000003159 0.000016082 49 1 -0.000001005 -0.000006656 -0.000013224 50 1 -0.000005269 -0.000002883 0.000008951 51 1 0.000013637 -0.000003454 0.000001578 52 8 -0.000033846 0.000089080 0.000009397 53 8 -0.000042425 -0.000053755 -0.000041629 54 8 -0.000034502 0.000021461 0.000017110 55 1 -0.000003923 -0.000020188 0.000000778 56 8 0.000111889 0.000008986 -0.000039969 57 1 -0.000009738 0.000002195 0.000034017 58 6 0.000018752 -0.000024039 -0.000031188 59 8 -0.000013786 0.000013952 -0.000001488 60 8 0.000006251 0.000003252 0.000017929 61 6 -0.000001304 -0.000002486 0.000006237 62 1 -0.000000210 -0.000003374 -0.000003833 63 1 0.000008693 0.000002588 0.000003668 64 1 0.000006652 0.000003371 -0.000006691 65 6 -0.000029540 -0.000023799 0.000021815 66 6 -0.000015035 -0.000000762 -0.000022167 67 6 -0.000009638 0.000022786 0.000003049 68 6 -0.000039058 -0.000005932 -0.000067634 69 6 -0.000052365 0.000033326 -0.000029811 70 1 0.000023523 0.000008542 0.000002849 71 1 0.000001280 0.000001161 -0.000005357 72 1 -0.000013469 0.000005247 0.000004504 73 1 0.000007836 0.000007814 -0.000003204 74 1 0.000007677 -0.000004738 0.000000005 75 8 0.000031810 0.000007993 0.000022951 76 8 0.000012061 -0.000017262 0.000019680 77 1 -0.000005958 0.000006558 0.000000498 78 8 -0.000005618 -0.000004088 0.000003905 79 1 0.000005966 0.000004057 -0.000006527 80 8 0.000019342 -0.000022280 0.000017941 81 1 0.000038142 0.000005856 0.000037262 82 6 -0.000058876 -0.000002876 -0.000018382 83 8 0.000041705 -0.000028298 0.000022046 84 8 0.000035810 0.000025935 0.000002277 85 6 -0.000013482 0.000041439 -0.000003778 86 1 0.000002610 -0.000007977 0.000004717 87 1 0.000002382 -0.000005883 0.000005392 88 1 -0.000000442 -0.000003347 0.000007567 89 6 0.000008241 -0.000009586 -0.000016878 90 1 0.000005567 0.000000132 -0.000001043 91 1 0.000001388 -0.000008498 -0.000004643 92 1 -0.000000329 0.000005134 -0.000002001 93 19 -0.000036991 -0.000012938 0.000027970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114401 RMS 0.000028739 Leave Link 716 at Thu Oct 23 18:43:43 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 0.000250452 RMS 0.000027542 Search for a local minimum. Step number 52 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27542D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -1.15D-06 DEPred=-1.09D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 6.0000D-01 8.5922D-02 Trust test= 1.05D+00 RLast= 2.86D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 0 ITU= -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 1 ITU= 0 1 1 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00044 0.00201 0.00262 0.00292 0.00404 Eigenvalues --- 0.00455 0.00505 0.00512 0.00550 0.00647 Eigenvalues --- 0.00722 0.00772 0.00897 0.01046 0.01175 Eigenvalues --- 0.01276 0.01309 0.01343 0.01414 0.01481 Eigenvalues --- 0.01498 0.01510 0.01521 0.01560 0.01576 Eigenvalues --- 0.01600 0.01621 0.01692 0.01708 0.01716 Eigenvalues --- 0.01825 0.02035 0.02072 0.02195 0.02221 Eigenvalues --- 0.02247 0.02381 0.02606 0.02748 0.02937 Eigenvalues --- 0.03172 0.03319 0.03391 0.03519 0.03649 Eigenvalues --- 0.03808 0.03861 0.04090 0.04344 0.04374 Eigenvalues --- 0.04475 0.04526 0.04570 0.04608 0.04665 Eigenvalues --- 0.04717 0.04829 0.04912 0.04965 0.05008 Eigenvalues --- 0.05077 0.05123 0.05268 0.05316 0.05342 Eigenvalues --- 0.05529 0.05554 0.05680 0.05697 0.05723 Eigenvalues --- 0.05810 0.05949 0.06218 0.06306 0.06395 Eigenvalues --- 0.06446 0.06554 0.06681 0.06782 0.06938 Eigenvalues --- 0.07043 0.07085 0.07130 0.07213 0.07221 Eigenvalues --- 0.07302 0.07518 0.07579 0.07627 0.07758 Eigenvalues --- 0.08007 0.08198 0.08458 0.08724 0.09185 Eigenvalues --- 0.09768 0.09802 0.09926 0.10191 0.10310 Eigenvalues --- 0.10335 0.10349 0.10406 0.10690 0.10786 Eigenvalues --- 0.10794 0.10822 0.10874 0.11305 0.11687 Eigenvalues --- 0.12175 0.12303 0.13095 0.14177 0.14685 Eigenvalues --- 0.14925 0.15244 0.15738 0.15803 0.15880 Eigenvalues --- 0.15927 0.15958 0.15989 0.15991 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16016 0.16022 0.16037 0.16043 0.16075 Eigenvalues --- 0.16115 0.16168 0.16346 0.16992 0.17106 Eigenvalues --- 0.17372 0.17471 0.17583 0.18412 0.18670 Eigenvalues --- 0.18943 0.19318 0.19648 0.19667 0.19823 Eigenvalues --- 0.20341 0.20514 0.20756 0.21065 0.21571 Eigenvalues --- 0.21991 0.23301 0.23701 0.23966 0.24197 Eigenvalues --- 0.24419 0.24729 0.24898 0.24960 0.25002 Eigenvalues --- 0.25013 0.25028 0.25098 0.25334 0.25423 Eigenvalues --- 0.25536 0.25920 0.26069 0.26215 0.26371 Eigenvalues --- 0.26380 0.26479 0.26620 0.27183 0.27215 Eigenvalues --- 0.27472 0.27935 0.28891 0.29335 0.29586 Eigenvalues --- 0.29802 0.30616 0.30711 0.30987 0.31166 Eigenvalues --- 0.31264 0.31456 0.31511 0.31588 0.31630 Eigenvalues --- 0.31696 0.31706 0.31748 0.31867 0.31923 Eigenvalues --- 0.31945 0.31946 0.31960 0.32098 0.32224 Eigenvalues --- 0.32731 0.33431 0.33543 0.33801 0.33993 Eigenvalues --- 0.34220 0.34226 0.34236 0.34238 0.34241 Eigenvalues --- 0.34338 0.34395 0.34445 0.34464 0.34498 Eigenvalues --- 0.35190 0.37813 0.38781 0.39404 0.39667 Eigenvalues --- 0.39705 0.40717 0.41012 0.41701 0.41955 Eigenvalues --- 0.42465 0.42893 0.43063 0.43261 0.43357 Eigenvalues --- 0.43413 0.43685 0.44110 0.44280 0.44425 Eigenvalues --- 0.44487 0.44987 0.45226 0.45622 0.45796 Eigenvalues --- 0.46594 0.47604 0.48987 0.50946 0.51842 Eigenvalues --- 0.52644 0.53370 0.54220 0.55420 0.56523 Eigenvalues --- 0.57524 0.57764 0.57979 0.58032 0.58076 Eigenvalues --- 0.58126 0.58176 0.63826 0.68837 0.69831 Eigenvalues --- 0.79032 0.88330 0.96075 0.97315 0.98787 Eigenvalues --- 1.00358 2.57416 5.17204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-5.09461269D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.91D-06 SmlDif= 1.00D-05 RMS Error= 0.5310928959D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.01765 0.44191 -0.67714 -0.06292 0.28050 Iteration 1 RMS(Cart)= 0.00170038 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 ITry= 1 IFail=0 DXMaxC= 1.03D-02 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 2.53438 0.00000 -0.00002 0.00000 -0.00002 2.53436 R2 2.56808 -0.00003 0.00004 -0.00002 0.00002 2.56811 R3 2.84089 -0.00002 0.00000 -0.00001 -0.00001 2.84089 R4 2.90445 0.00003 0.00008 0.00008 0.00017 2.90462 R5 2.05762 -0.00003 -0.00003 -0.00005 -0.00008 2.05754 R6 2.74062 -0.00004 -0.00004 -0.00004 -0.00008 2.74054 R7 2.65294 0.00008 0.00015 0.00014 0.00029 2.65323 R8 2.89072 0.00002 0.00002 0.00001 0.00003 2.89075 R9 2.07727 0.00001 0.00001 0.00002 0.00003 2.07730 R10 2.67045 0.00000 0.00000 -0.00002 -0.00002 2.67043 R11 2.85321 -0.00003 0.00001 -0.00003 -0.00002 2.85318 R12 2.07369 0.00001 0.00000 0.00000 0.00000 2.07369 R13 2.70199 -0.00003 -0.00001 -0.00004 -0.00005 2.70194 R14 2.04764 0.00002 0.00001 0.00000 0.00001 2.04765 R15 2.72601 0.00008 0.00008 0.00006 0.00013 2.72615 R16 1.83591 0.00001 0.00001 0.00001 0.00003 1.83593 R17 1.83266 -0.00001 -0.00001 -0.00001 -0.00001 1.83265 R18 2.52322 -0.00006 0.00001 -0.00001 0.00000 2.52322 R19 2.30758 -0.00002 0.00000 -0.00002 -0.00002 2.30757 R20 2.72548 0.00000 -0.00002 0.00003 0.00002 2.72549 R21 2.06169 0.00001 0.00001 0.00000 0.00001 2.06169 R22 2.06141 -0.00001 -0.00001 -0.00001 -0.00002 2.06138 R23 2.06506 -0.00001 0.00001 -0.00002 -0.00001 2.06506 R24 2.94886 -0.00001 -0.00012 -0.00003 -0.00016 2.94870 R25 2.06906 0.00000 0.00003 -0.00003 0.00000 2.06907 R26 2.67975 0.00001 -0.00004 -0.00001 -0.00005 2.67970 R27 2.90501 -0.00002 0.00000 0.00000 -0.00001 2.90500 R28 2.91302 -0.00002 0.00004 -0.00004 0.00000 2.91302 R29 2.06305 0.00003 0.00002 0.00005 0.00007 2.06312 R30 2.70249 0.00000 0.00012 0.00003 0.00014 2.70264 R31 2.65094 0.00001 -0.00011 -0.00002 -0.00013 2.65080 R32 2.91356 0.00006 0.00008 0.00000 0.00008 2.91364 R33 2.07449 0.00001 0.00000 0.00001 0.00002 2.07451 R34 2.67261 0.00000 -0.00006 0.00002 -0.00005 2.67256 R35 2.89251 -0.00002 0.00004 -0.00010 -0.00007 2.89244 R36 2.08068 0.00001 0.00000 0.00002 0.00002 2.08070 R37 2.67750 0.00006 0.00003 0.00007 0.00010 2.67760 R38 2.06744 0.00000 0.00001 0.00001 0.00002 2.06746 R39 5.41609 -0.00002 -0.00053 -0.00059 -0.00112 5.41497 R40 2.71926 0.00003 0.00005 0.00008 0.00013 2.71939 R41 1.85250 0.00000 0.00000 -0.00001 -0.00001 1.85249 R42 1.83652 -0.00001 -0.00001 0.00000 -0.00001 1.83652 R43 2.51659 0.00003 -0.00002 0.00002 0.00001 2.51660 R44 2.30069 0.00002 0.00003 0.00001 0.00003 2.30072 R45 2.73517 -0.00001 0.00003 0.00000 0.00003 2.73520 R46 2.91165 0.00000 0.00003 -0.00010 -0.00006 2.91159 R47 2.07358 -0.00002 0.00002 -0.00002 -0.00001 2.07357 R48 2.70157 0.00006 0.00005 0.00008 0.00014 2.70171 R49 2.88147 0.00000 0.00002 -0.00007 -0.00004 2.88143 R50 2.89264 0.00002 0.00005 -0.00005 0.00000 2.89264 R51 2.07158 -0.00001 -0.00001 0.00001 0.00000 2.07158 R52 2.72324 0.00008 0.00001 0.00009 0.00010 2.72334 R53 2.63993 -0.00007 -0.00001 -0.00012 -0.00012 2.63980 R54 2.93007 -0.00002 0.00003 -0.00004 -0.00001 2.93006 R55 2.07911 0.00001 0.00001 0.00001 0.00002 2.07913 R56 2.67973 -0.00004 -0.00003 -0.00001 -0.00004 2.67968 R57 2.92317 0.00008 -0.00001 0.00012 0.00011 2.92328 R58 2.07464 0.00001 0.00002 0.00002 0.00004 2.07468 R59 2.69897 -0.00008 -0.00003 -0.00012 -0.00015 2.69881 R60 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05916 R61 2.72211 0.00000 0.00003 -0.00004 -0.00001 2.72210 R62 1.83920 -0.00001 -0.00001 0.00000 -0.00001 1.83919 R63 1.83475 0.00000 0.00000 -0.00001 -0.00001 1.83474 R64 2.55310 0.00003 -0.00002 0.00003 0.00001 2.55311 R65 2.27988 -0.00002 0.00000 -0.00001 -0.00001 2.27988 R66 2.73714 0.00000 0.00001 -0.00001 -0.00001 2.73713 R67 2.06192 0.00000 -0.00001 -0.00002 -0.00003 2.06189 R68 2.06241 -0.00001 0.00001 0.00001 0.00001 2.06242 R69 2.05953 0.00000 0.00000 0.00001 0.00001 2.05953 R70 2.89156 0.00005 0.00004 0.00004 0.00008 2.89164 R71 2.08131 0.00000 0.00000 -0.00001 -0.00001 2.08129 R72 2.68761 0.00002 0.00000 0.00005 0.00006 2.68766 R73 2.89131 -0.00001 0.00002 -0.00001 0.00001 2.89132 R74 2.91038 0.00002 0.00001 0.00002 0.00003 2.91041 R75 2.06827 0.00001 0.00001 0.00001 0.00001 2.06828 R76 2.67521 -0.00001 -0.00002 -0.00002 -0.00004 2.67517 R77 2.67277 0.00001 0.00002 0.00002 0.00004 2.67280 R78 2.91183 0.00000 -0.00001 0.00001 0.00001 2.91184 R79 2.07012 0.00000 0.00001 0.00001 0.00002 2.07014 R80 2.66346 0.00000 0.00000 -0.00002 -0.00002 2.66344 R81 2.90872 -0.00001 -0.00002 0.00000 -0.00002 2.90870 R82 2.06940 0.00001 0.00001 0.00000 0.00001 2.06942 R83 2.69347 -0.00008 -0.00006 -0.00007 -0.00012 2.69334 R84 2.07087 -0.00001 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-3.01076 D111 -0.96466 0.00002 0.00052 0.00081 0.00134 -0.96332 D112 -1.01951 0.00001 -0.00010 0.00015 0.00005 -1.01946 D113 3.01520 -0.00003 -0.00009 0.00020 0.00011 3.01531 D114 1.02160 0.00000 -0.00007 0.00015 0.00008 1.02169 D115 2.09061 -0.00006 -0.00033 0.00016 -0.00017 2.09044 D116 -2.18385 -0.00007 -0.00033 0.00010 -0.00023 -2.18408 D117 -0.03115 -0.00004 -0.00045 0.00027 -0.00018 -0.03133 D118 -3.12815 0.00002 0.00016 0.00042 0.00058 -3.12758 D119 -0.01639 0.00000 0.00018 0.00002 0.00020 -0.01619 D120 1.05629 0.00000 -0.00010 0.00009 -0.00001 1.05628 D121 3.13971 0.00000 -0.00010 0.00009 -0.00001 3.13970 D122 -1.05580 0.00000 -0.00012 0.00009 -0.00003 -1.05583 D123 2.91496 0.00002 -0.00013 0.00006 -0.00007 2.91489 D124 0.86350 -0.00001 -0.00009 -0.00004 -0.00013 0.86337 D125 -1.24985 -0.00001 -0.00009 -0.00005 -0.00014 -1.24999 D126 0.82529 0.00002 -0.00008 -0.00001 -0.00008 0.82521 D127 -1.22617 -0.00001 -0.00004 -0.00011 -0.00014 -1.22631 D128 2.94366 -0.00001 -0.00003 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0.00021 0.00004 1.15433 D147 -2.99828 -0.00001 -0.00028 0.00011 -0.00017 -2.99845 D148 1.19692 0.00000 -0.00026 0.00026 0.00000 1.19692 D149 -0.91614 -0.00001 -0.00034 0.00031 -0.00003 -0.91617 D150 0.33603 0.00001 0.00010 -0.00037 -0.00027 0.33576 D151 -1.78184 0.00000 0.00021 -0.00038 -0.00017 -1.78202 D152 2.41482 0.00000 0.00023 -0.00050 -0.00028 2.41454 D153 -2.45436 -0.00002 -0.00007 0.00000 -0.00007 -2.45444 D154 -0.35748 -0.00002 -0.00013 -0.00011 -0.00024 -0.35772 D155 1.70760 -0.00001 -0.00013 0.00006 -0.00007 1.70753 D156 0.39587 0.00002 0.00002 0.00032 0.00034 0.39622 D157 2.43678 0.00001 -0.00003 0.00037 0.00033 2.43712 D158 -1.73998 -0.00002 0.00002 0.00036 0.00038 -1.73961 D159 2.45569 0.00001 0.00002 0.00011 0.00013 2.45582 D160 -1.78659 0.00000 -0.00003 0.00015 0.00012 -1.78647 D161 0.31983 -0.00003 0.00002 0.00014 0.00016 0.31999 D162 -1.72145 0.00001 0.00006 0.00015 0.00021 -1.72124 D163 0.31946 0.00001 0.00000 0.00020 0.00020 0.31966 D164 2.42588 -0.00002 0.00006 0.00019 0.00024 2.42612 D165 0.82498 0.00001 -0.00012 0.00042 0.00030 0.82527 D166 2.96256 0.00001 -0.00015 0.00045 0.00030 2.96286 D167 -1.23753 0.00001 -0.00016 0.00050 0.00034 -1.23718 D168 -1.41537 0.00002 -0.00011 -0.00002 -0.00013 -1.41550 D169 0.60597 0.00001 0.00002 -0.00020 -0.00018 0.60579 D170 2.71878 0.00000 0.00005 -0.00019 -0.00014 2.71864 D171 2.83986 0.00001 -0.00009 -0.00010 -0.00019 2.83967 D172 -1.42199 0.00000 0.00004 -0.00028 -0.00024 -1.42223 D173 0.69082 -0.00001 0.00007 -0.00027 -0.00019 0.69062 D174 0.75106 -0.00001 -0.00001 -0.00011 -0.00012 0.75093 D175 2.77239 -0.00002 0.00012 -0.00030 -0.00017 2.77222 D176 -1.39798 -0.00002 0.00015 -0.00028 -0.00013 -1.39811 D177 -1.19716 0.00003 0.00045 0.00086 0.00131 -1.19585 D178 2.91289 0.00001 0.00042 0.00085 0.00127 2.91416 D179 0.86145 0.00000 0.00052 0.00086 0.00138 0.86283 D180 2.53184 -0.00001 0.00010 -0.00029 -0.00020 2.53164 D181 -1.64983 -0.00001 0.00013 -0.00021 -0.00008 -1.64990 D182 0.46892 -0.00001 0.00009 -0.00024 -0.00015 0.46877 D183 3.06213 -0.00001 -0.00007 -0.00031 -0.00038 3.06175 D184 -0.04670 0.00000 0.00002 -0.00018 -0.00015 -0.04685 D185 -0.93892 0.00001 0.00062 0.00272 0.00334 -0.93558 D186 1.17130 0.00001 0.00062 0.00275 0.00337 1.17467 D187 -3.02463 0.00001 0.00060 0.00265 0.00324 -3.02139 D188 -3.04860 0.00000 -0.00001 0.00022 0.00020 -3.04840 D189 1.13089 -0.00001 -0.00013 0.00011 -0.00002 1.13087 D190 -0.98666 0.00000 -0.00004 0.00015 0.00011 -0.98655 D191 1.13080 0.00001 0.00002 0.00028 0.00029 1.13109 D192 -0.97290 0.00000 -0.00010 0.00017 0.00007 -0.97282 D193 -3.09045 0.00000 -0.00001 0.00021 0.00020 -3.09025 D194 -1.01198 0.00001 0.00000 0.00032 0.00033 -1.01165 D195 -3.11568 0.00000 -0.00011 0.00022 0.00011 -3.11557 D196 1.04996 0.00001 -0.00002 0.00026 0.00023 1.05019 D197 1.03481 0.00000 0.00001 0.00001 0.00002 1.03484 D198 -1.04975 0.00000 0.00000 0.00000 -0.00001 -1.04976 D199 -3.09725 0.00001 0.00001 0.00005 0.00005 -3.09719 D200 2.69133 0.00000 0.00017 0.00128 0.00145 2.69278 D201 -0.49818 0.00000 0.00027 0.00097 0.00124 -0.49694 D202 -1.54437 0.00002 0.00021 0.00137 0.00159 -1.54279 D203 1.54931 0.00001 0.00031 0.00106 0.00137 1.55068 D204 0.53412 0.00000 0.00017 0.00124 0.00142 0.53553 D205 -2.65539 -0.00001 0.00027 0.00093 0.00120 -2.65419 D206 2.96578 0.00000 -0.00011 0.00001 -0.00010 2.96568 D207 0.90693 0.00000 -0.00010 0.00004 -0.00006 0.90686 D208 -1.12128 0.00000 -0.00013 0.00009 -0.00004 -1.12131 D209 0.93322 -0.00001 -0.00011 0.00000 -0.00012 0.93310 D210 -1.12564 0.00000 -0.00011 0.00003 -0.00008 -1.12572 D211 3.12934 0.00000 -0.00013 0.00008 -0.00005 3.12929 D212 -1.21621 0.00001 -0.00013 0.00009 -0.00004 -1.21625 D213 3.00812 0.00001 -0.00012 0.00012 0.00000 3.00812 D214 0.97991 0.00001 -0.00015 0.00017 0.00002 0.97994 D215 -1.01888 0.00000 0.00009 -0.00008 0.00001 -1.01886 D216 -3.10934 0.00000 0.00007 -0.00010 -0.00003 -3.10937 D217 1.06434 0.00001 0.00011 -0.00009 0.00003 1.06437 D218 -2.90015 0.00000 -0.00001 -0.00005 -0.00005 -2.90021 D219 -0.80917 0.00001 -0.00001 0.00003 0.00001 -0.80916 D220 1.23375 -0.00001 -0.00006 -0.00002 -0.00008 1.23368 D221 -0.88819 0.00000 0.00004 0.00018 0.00022 -0.88797 D222 1.18567 0.00000 -0.00001 0.00016 0.00015 1.18582 D223 -3.05977 0.00000 -0.00001 0.00013 0.00011 -3.05966 D224 1.16196 0.00000 0.00003 0.00018 0.00022 1.16218 D225 -3.04737 0.00000 -0.00001 0.00017 0.00015 -3.04721 D226 -1.00962 0.00000 -0.00002 0.00013 0.00011 -1.00951 D227 -3.06099 0.00000 0.00005 0.00011 0.00016 -3.06083 D228 -0.98714 0.00000 0.00001 0.00009 0.00010 -0.98704 D229 1.05061 0.00000 0.00000 0.00005 0.00006 1.05067 D230 -0.82946 0.00000 0.00016 0.00020 0.00036 -0.82910 D231 1.33598 0.00000 0.00015 0.00029 0.00044 1.33642 D232 -2.86858 0.00000 0.00015 0.00022 0.00037 -2.86821 D233 -1.15809 -0.00001 -0.00003 -0.00032 -0.00035 -1.15844 D234 0.91492 0.00000 0.00006 -0.00027 -0.00021 0.91471 D235 3.01983 0.00000 0.00000 -0.00029 -0.00029 3.01954 D236 3.04473 -0.00002 -0.00003 -0.00034 -0.00037 3.04436 D237 -1.16545 -0.00001 0.00007 -0.00029 -0.00023 -1.16568 D238 0.93946 -0.00001 0.00000 -0.00031 -0.00031 0.93915 D239 1.02505 -0.00002 -0.00003 -0.00025 -0.00028 1.02476 D240 3.09805 -0.00001 0.00006 -0.00021 -0.00014 3.09791 D241 -1.08022 -0.00001 0.00000 -0.00022 -0.00022 -1.08044 D242 0.98821 -0.00001 0.00018 -0.00002 0.00016 0.98837 D243 -1.17645 -0.00002 0.00015 -0.00012 0.00003 -1.17642 D244 3.05925 -0.00001 0.00019 -0.00003 0.00016 3.05941 D245 3.09973 -0.00001 0.00002 -0.00017 -0.00015 3.09958 D246 0.00740 0.00000 -0.00008 0.00015 0.00007 0.00747 D247 1.06318 0.00000 0.00000 0.00014 0.00015 1.06332 D248 -3.13514 0.00000 0.00001 0.00012 0.00013 -3.13501 D249 -1.04634 0.00000 0.00000 0.00012 0.00012 -1.04622 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010257 0.001800 NO RMS Displacement 0.001701 0.001200 NO Predicted change in Energy=-6.906992D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 18:43:44 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339223 -0.631928 2.006352 2 6 0 -4.573186 -0.779129 -0.099650 3 6 0 -5.742594 -0.180521 0.698288 4 6 0 -5.794037 -0.764317 2.111289 5 6 0 -4.443592 -0.601881 2.766669 6 1 0 -6.667038 -0.456237 0.171259 7 1 0 -6.555282 -0.211298 2.675956 8 1 0 -4.373306 -0.396813 3.828335 9 1 0 -4.790661 -1.790264 -0.439948 10 8 0 -3.342107 -0.844586 0.664112 11 8 0 -4.322135 0.096665 -1.167947 12 8 0 -5.611191 1.220695 0.825807 13 1 0 -5.413633 1.548437 -0.067184 14 8 0 -6.162295 -2.136082 1.947021 15 1 0 -6.262109 -2.536024 2.824852 16 6 0 -1.956258 -0.273060 2.473937 17 8 0 -1.512928 -0.662666 3.671645 18 8 0 -1.231253 0.423307 1.780717 19 6 0 -2.080723 -1.746063 4.435842 20 1 0 -2.638576 -2.435784 3.800730 21 1 0 -1.232284 -2.254789 4.895490 22 1 0 -2.729966 -1.343737 5.217370 23 6 0 -2.873727 0.704754 -3.002105 24 6 0 -1.362570 -0.651989 -1.750776 25 6 0 -2.081857 -1.993876 -1.992023 26 6 0 -3.404294 -1.708878 -2.731743 27 6 0 -3.959517 -0.300400 -2.506597 28 1 0 -3.026051 0.872146 -4.073361 29 1 0 -2.297715 -2.426349 -1.006377 30 1 0 -3.139057 -1.730278 -3.800163 31 1 0 -4.857460 -0.185629 -3.120985 32 1 0 -1.799530 -0.206293 -0.855033 33 8 0 -1.547489 0.220973 -2.868426 34 8 0 0.007929 -0.721854 -1.460013 35 8 0 -1.386678 -2.918077 -2.806089 36 1 0 -0.627718 -3.257532 -2.286737 37 8 0 -4.413841 -2.665591 -2.461219 38 1 0 -4.061493 -3.531891 -2.725516 39 6 0 -3.007093 2.063131 -2.294863 40 8 0 -4.139470 2.671728 -2.642470 41 8 0 -2.174049 2.536217 -1.543526 42 6 0 1.931768 0.106472 -2.634357 43 6 0 2.697964 -0.513515 -0.393578 44 6 0 2.967277 -1.856112 -1.077686 45 6 0 1.808298 -2.280815 -2.016039 46 6 0 0.956536 -1.076620 -2.482321 47 1 0 2.790400 -0.228077 -3.230065 48 1 0 3.076461 -2.600501 -0.274899 49 1 0 2.281990 -2.710454 -2.908425 50 1 0 0.450380 -1.292498 -3.422831 51 1 0 1.865071 -0.619646 0.311227 52 8 0 2.369652 0.523548 -1.338864 53 8 0 3.858553 -0.120518 0.277229 54 8 0 4.138058 -1.780291 -1.874132 55 1 0 4.825331 -1.358598 -1.329104 56 8 0 0.946519 -3.234546 -1.393668 57 1 0 1.437629 -4.065787 -1.291198 58 6 0 1.328153 1.275808 -3.404598 59 8 0 1.190885 2.401397 -2.670066 60 8 0 1.042338 1.182487 -4.572992 61 6 0 0.716736 3.553455 -3.408905 62 1 0 1.349767 3.724396 -4.281006 63 1 0 -0.314138 3.391268 -3.728463 64 1 0 0.781532 4.390236 -2.713643 65 6 0 4.886415 0.057185 2.435718 66 6 0 6.176134 1.960474 1.839376 67 6 0 5.058201 2.543735 0.955064 68 6 0 3.685955 2.031187 1.433131 69 6 0 3.704940 0.498096 1.569004 70 1 0 4.724620 0.447905 3.452666 71 1 0 5.224012 2.187357 -0.067463 72 1 0 3.468391 2.461449 2.416369 73 1 0 2.773450 0.144959 2.025641 74 1 0 7.156568 2.172987 1.401776 75 8 0 6.118497 0.548450 1.922465 76 8 0 6.033697 2.582200 3.101777 77 1 0 6.836431 2.417431 3.622193 78 8 0 5.138655 3.950139 0.909723 79 1 0 5.244794 4.249714 1.829377 80 8 0 2.625302 2.456730 0.581495 81 1 0 2.835434 2.148607 -0.321577 82 6 0 4.938437 -1.467780 2.548583 83 8 0 6.168656 -1.917018 2.792977 84 8 0 3.944995 -2.163821 2.473432 85 6 0 6.292756 -3.344274 2.967234 86 1 0 5.975143 -3.865178 2.060819 87 1 0 7.350129 -3.519084 3.161461 88 1 0 5.681940 -3.678324 3.809217 89 6 0 -4.385086 3.974249 -2.061007 90 1 0 -3.592708 4.668736 -2.348081 91 1 0 -5.343319 4.293774 -2.467432 92 1 0 -4.429775 3.899381 -0.971769 93 19 0 -0.001834 1.875534 -0.051760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760856 0.0356445 0.0326473 Leave Link 202 at Thu Oct 23 18:43:44 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.5312895998 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= 93 NActive= 93 NUniq= 93 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 Oct 23 18:43:44 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 815 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 18:43:50 2014, MaxMem= 1048576000 cpu: 49.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 18:43:51 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.000060 -0.000518 -0.000119 Rot= 1.000000 -0.000038 -0.000010 -0.000028 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 Oct 23 18:43:56 2014, MaxMem= 1048576000 cpu: 37.3 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10172619776 DIIS: error= 6.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10172619776 IErMin= 1 ErrMin= 6.86D-05 ErrMax= 6.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=7.53D-06 MaxDP=5.80D-04 OVMax= 7.86D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.53D-06 CP: 1.00D+00 E= -3496.10175400360 Delta-E= -0.000027805841 Rises=F Damp=F DIIS: error= 9.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10175400360 IErMin= 2 ErrMin= 9.56D-06 ErrMax= 9.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-01 0.106D+01 Coeff: -0.561D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=1.27D-04 DE=-2.78D-05 OVMax= 2.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.06D+00 E= -3496.10175399417 Delta-E= 0.000000009426 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10175400360 IErMin= 2 ErrMin= 9.56D-06 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-01 0.641D+00 0.409D+00 Coeff: -0.496D-01 0.641D+00 0.409D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.78D-07 MaxDP=1.01D-04 DE= 9.43D-09 OVMax= 1.47D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 1.08D+00 4.99D-01 E= -3496.10175445137 Delta-E= -0.000000457192 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10175445137 IErMin= 4 ErrMin= 3.01D-06 ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.193D+00 0.202D+00 0.621D+00 Coeff: -0.167D-01 0.193D+00 0.202D+00 0.621D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=3.13D-05 DE=-4.57D-07 OVMax= 5.99D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.08D+00 5.11D-01 7.10D-01 E= -3496.10175446733 Delta-E= -0.000000015963 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10175446733 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.648D-01 0.906D-01 0.394D+00 0.457D+00 Coeff: -0.601D-02 0.648D-01 0.906D-01 0.394D+00 0.457D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.24D-08 MaxDP=1.18D-05 DE=-1.60D-08 OVMax= 2.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 1.08D+00 5.22D-01 7.79D-01 6.24D-01 E= -3496.10175447270 Delta-E= -0.000000005370 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10175447270 IErMin= 6 ErrMin= 3.73D-07 ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 6.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-03 0.446D-02 0.176D-01 0.115D+00 0.231D+00 0.633D+00 Coeff: -0.672D-03 0.446D-02 0.176D-01 0.115D+00 0.231D+00 0.633D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.86D-06 DE=-5.37D-09 OVMax= 3.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.08D+00 5.27D-01 7.96D-01 6.60D-01 CP: 6.89D-01 E= -3496.10175447237 Delta-E= 0.000000000329 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.10175447270 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.531D-02-0.663D-03 0.193D-01 0.749D-01 0.350D+00 Coeff-Com: 0.561D+00 Coeff: 0.295D-03-0.531D-02-0.663D-03 0.193D-01 0.749D-01 0.350D+00 Coeff: 0.561D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.50D-09 MaxDP=9.76D-07 DE= 3.29D-10 OVMax= 2.20D-06 SCF Done: E(RB3LYP) = -3496.10175447 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0075 KE= 3.470064606404D+03 PE=-2.672750224157D+04 EE= 1.048380459109D+04 Leave Link 502 at Thu Oct 23 18:49:16 2014, MaxMem= 1048576000 cpu: 2553.2 (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 Oct 23 18:49:17 2014, MaxMem= 1048576000 cpu: 7.3 (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 Oct 23 18:49:17 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 18:51:28 2014, MaxMem= 1048576000 cpu: 1043.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.88577697D-01-3.11920464D-01 1.75531866D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003454 -0.000028971 -0.000063055 2 6 0.000006576 0.000035538 0.000043294 3 6 -0.000013124 0.000009385 0.000015099 4 6 0.000001798 -0.000027347 0.000008144 5 6 -0.000008392 0.000018602 0.000009684 6 1 -0.000004615 -0.000006112 -0.000000284 7 1 -0.000002250 0.000009373 -0.000002272 8 1 0.000007129 -0.000010679 0.000014703 9 1 0.000004275 -0.000001338 0.000008771 10 8 -0.000019183 -0.000014633 -0.000001165 11 8 0.000046984 -0.000000347 -0.000052401 12 8 -0.000015661 -0.000006980 0.000014569 13 1 0.000005994 -0.000001645 -0.000007293 14 8 0.000000586 0.000024751 0.000010059 15 1 0.000001720 0.000002617 -0.000005676 16 6 0.000021404 0.000043752 0.000056444 17 8 -0.000041626 0.000012427 -0.000022289 18 8 -0.000019057 -0.000009639 -0.000013957 19 6 0.000002074 -0.000016527 0.000005089 20 1 -0.000010559 0.000006022 -0.000000616 21 1 -0.000005504 -0.000008798 -0.000002370 22 1 0.000010208 0.000020313 -0.000008731 23 6 0.000001195 0.000053678 -0.000027210 24 6 -0.000053317 0.000000714 -0.000092215 25 6 0.000021157 -0.000007923 0.000049046 26 6 -0.000028219 0.000040129 -0.000009423 27 6 0.000031430 -0.000045914 0.000011590 28 1 0.000002640 0.000002477 0.000000509 29 1 -0.000000445 -0.000004265 -0.000003932 30 1 0.000012614 -0.000008931 -0.000002628 31 1 -0.000001870 -0.000005429 -0.000001943 32 1 0.000112671 0.000030217 0.000015826 33 8 -0.000020279 -0.000017210 0.000027276 34 8 -0.000009003 -0.000027659 -0.000016604 35 8 0.000010255 0.000004718 -0.000018091 36 1 0.000004508 0.000007871 -0.000014611 37 8 -0.000019604 -0.000014893 0.000008736 38 1 0.000000929 0.000006744 -0.000005082 39 6 0.000020539 -0.000034397 -0.000047016 40 8 -0.000040268 0.000019340 0.000009972 41 8 -0.000013874 0.000008595 0.000006802 42 6 -0.000012413 -0.000002769 -0.000015567 43 6 0.000029726 -0.000043733 0.000054104 44 6 0.000032054 -0.000033099 -0.000037371 45 6 -0.000037358 -0.000041913 0.000043856 46 6 0.000013438 -0.000000029 0.000024080 47 1 -0.000014984 -0.000012985 0.000011732 48 1 -0.000003503 0.000002317 0.000007457 49 1 0.000001042 0.000001968 -0.000008170 50 1 -0.000004163 -0.000009541 0.000005792 51 1 0.000001990 0.000013213 -0.000008809 52 8 -0.000017238 0.000062244 0.000010211 53 8 -0.000017334 0.000005858 -0.000016189 54 8 -0.000034708 0.000016952 0.000009020 55 1 -0.000007303 -0.000017581 0.000003672 56 8 0.000065178 -0.000005339 -0.000013552 57 1 0.000000192 0.000007316 0.000020152 58 6 0.000024096 -0.000027638 -0.000019526 59 8 -0.000015707 0.000030944 -0.000015181 60 8 -0.000007511 0.000020156 0.000019440 61 6 -0.000001039 -0.000014470 0.000006704 62 1 0.000002480 -0.000002025 -0.000004976 63 1 0.000005631 0.000001050 -0.000002521 64 1 0.000002901 0.000004484 -0.000007538 65 6 -0.000022236 -0.000020771 0.000008063 66 6 -0.000005373 -0.000002304 -0.000006943 67 6 -0.000002800 0.000004509 0.000001044 68 6 -0.000019515 0.000003229 -0.000019307 69 6 -0.000025770 0.000005421 -0.000012221 70 1 0.000013153 0.000004395 0.000005261 71 1 0.000005467 -0.000002077 -0.000002571 72 1 -0.000000569 0.000006988 0.000005658 73 1 0.000007893 0.000007332 0.000003474 74 1 0.000002042 0.000002092 0.000001530 75 8 0.000013295 -0.000007601 0.000003688 76 8 0.000003893 -0.000000220 0.000003946 77 1 -0.000002552 0.000004556 -0.000002345 78 8 -0.000003478 0.000001236 0.000007075 79 1 0.000002006 0.000006505 -0.000002444 80 8 0.000020666 -0.000022435 -0.000005227 81 1 0.000000167 0.000005153 0.000012905 82 6 -0.000028523 0.000018692 0.000006678 83 8 0.000016159 -0.000023383 0.000011115 84 8 0.000015362 -0.000002762 0.000002199 85 6 -0.000006376 0.000041195 -0.000004384 86 1 0.000001644 -0.000005493 0.000004491 87 1 0.000001134 -0.000004040 0.000004809 88 1 -0.000001519 -0.000001949 0.000007374 89 6 0.000007447 -0.000018350 -0.000010456 90 1 0.000003891 0.000000380 -0.000001576 91 1 0.000000867 -0.000005757 -0.000005009 92 1 -0.000000162 0.000003212 -0.000003316 93 19 -0.000004967 -0.000010760 0.000022914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112671 RMS 0.000020587 Leave Link 716 at Thu Oct 23 18:51:28 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 0.000104728 RMS 0.000017084 Search for a local minimum. Step number 53 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17084D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -8.28D-07 DEPred=-6.91D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.74D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 ITU= 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 -1 ITU= 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00049 0.00194 0.00242 0.00292 0.00423 Eigenvalues --- 0.00458 0.00508 0.00512 0.00556 0.00665 Eigenvalues --- 0.00729 0.00768 0.00889 0.01051 0.01156 Eigenvalues --- 0.01281 0.01309 0.01336 0.01417 0.01475 Eigenvalues --- 0.01497 0.01510 0.01521 0.01557 0.01572 Eigenvalues --- 0.01598 0.01624 0.01693 0.01708 0.01712 Eigenvalues --- 0.01842 0.02039 0.02053 0.02173 0.02218 Eigenvalues --- 0.02259 0.02374 0.02583 0.02748 0.02944 Eigenvalues --- 0.03176 0.03306 0.03394 0.03527 0.03666 Eigenvalues --- 0.03809 0.03906 0.04101 0.04355 0.04389 Eigenvalues --- 0.04481 0.04527 0.04594 0.04645 0.04670 Eigenvalues --- 0.04722 0.04837 0.04918 0.04958 0.05019 Eigenvalues --- 0.05062 0.05130 0.05279 0.05333 0.05347 Eigenvalues --- 0.05547 0.05571 0.05681 0.05686 0.05719 Eigenvalues --- 0.05806 0.05964 0.06239 0.06296 0.06386 Eigenvalues --- 0.06459 0.06556 0.06714 0.06787 0.06935 Eigenvalues --- 0.07059 0.07097 0.07130 0.07210 0.07235 Eigenvalues --- 0.07356 0.07532 0.07594 0.07638 0.07762 Eigenvalues --- 0.08019 0.08185 0.08444 0.08743 0.09192 Eigenvalues --- 0.09743 0.09850 0.09971 0.10169 0.10311 Eigenvalues --- 0.10335 0.10349 0.10399 0.10695 0.10786 Eigenvalues --- 0.10794 0.10822 0.10973 0.11260 0.11750 Eigenvalues --- 0.12185 0.12336 0.13177 0.14260 0.14704 Eigenvalues --- 0.14920 0.15194 0.15745 0.15788 0.15896 Eigenvalues --- 0.15924 0.15964 0.15985 0.15994 0.15998 Eigenvalues --- 0.16000 0.16001 0.16006 0.16011 0.16012 Eigenvalues --- 0.16014 0.16024 0.16032 0.16043 0.16103 Eigenvalues --- 0.16128 0.16280 0.16339 0.17018 0.17092 Eigenvalues --- 0.17352 0.17491 0.17701 0.18455 0.18698 Eigenvalues --- 0.18944 0.19192 0.19626 0.19724 0.19854 Eigenvalues --- 0.20344 0.20564 0.20683 0.21413 0.21647 Eigenvalues --- 0.22092 0.23316 0.23725 0.23901 0.24215 Eigenvalues --- 0.24511 0.24713 0.24850 0.24971 0.25003 Eigenvalues --- 0.25028 0.25060 0.25105 0.25355 0.25490 Eigenvalues --- 0.25543 0.25901 0.26072 0.26204 0.26353 Eigenvalues --- 0.26433 0.26493 0.26651 0.27189 0.27353 Eigenvalues --- 0.27584 0.28203 0.28985 0.29238 0.29525 Eigenvalues --- 0.30151 0.30616 0.30729 0.31019 0.31173 Eigenvalues --- 0.31256 0.31458 0.31515 0.31593 0.31636 Eigenvalues --- 0.31691 0.31716 0.31747 0.31867 0.31924 Eigenvalues --- 0.31946 0.31955 0.31985 0.32099 0.32227 Eigenvalues --- 0.33079 0.33355 0.33548 0.33865 0.33999 Eigenvalues --- 0.34222 0.34227 0.34237 0.34239 0.34241 Eigenvalues --- 0.34338 0.34416 0.34449 0.34464 0.34487 Eigenvalues --- 0.35681 0.37848 0.38725 0.39085 0.39613 Eigenvalues --- 0.39780 0.40668 0.40976 0.41877 0.41982 Eigenvalues --- 0.42416 0.42873 0.43063 0.43181 0.43321 Eigenvalues --- 0.43513 0.43688 0.44095 0.44304 0.44393 Eigenvalues --- 0.44481 0.45159 0.45623 0.45753 0.45883 Eigenvalues --- 0.46555 0.47778 0.49380 0.51028 0.51744 Eigenvalues --- 0.52707 0.52830 0.54287 0.55391 0.56509 Eigenvalues --- 0.57408 0.57752 0.57967 0.58020 0.58077 Eigenvalues --- 0.58129 0.58175 0.59999 0.66438 0.70909 Eigenvalues --- 0.80359 0.87812 0.96230 0.97256 0.98793 Eigenvalues --- 0.99959 2.56550 5.16083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.40374099D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.59D-06 SmlDif= 1.00D-05 RMS Error= 0.3681053421D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.16249 0.06876 -0.26913 -0.26161 0.29948 Iteration 1 RMS(Cart)= 0.00142419 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ITry= 1 IFail=0 DXMaxC= 7.46D-03 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 2.53436 0.00000 0.00001 0.00000 0.00001 2.53437 R2 2.56811 -0.00001 -0.00001 0.00000 0.00000 2.56810 R3 2.84089 -0.00002 0.00002 -0.00003 -0.00002 2.84087 R4 2.90462 0.00005 0.00007 0.00004 0.00011 2.90473 R5 2.05754 0.00000 -0.00003 0.00001 -0.00002 2.05752 R6 2.74054 -0.00003 -0.00004 -0.00007 -0.00010 2.74044 R7 2.65323 0.00006 0.00010 0.00006 0.00017 2.65340 R8 2.89075 0.00001 0.00000 0.00004 0.00004 2.89079 R9 2.07730 0.00000 0.00002 0.00000 0.00002 2.07732 R10 2.67043 -0.00001 0.00000 -0.00001 -0.00001 2.67041 R11 2.85318 -0.00002 -0.00002 -0.00001 -0.00003 2.85315 R12 2.07369 0.00000 0.00001 0.00000 0.00001 2.07370 R13 2.70194 -0.00002 -0.00003 -0.00002 -0.00005 2.70188 R14 2.04765 0.00001 0.00001 0.00001 0.00002 2.04767 R15 2.72615 0.00003 0.00005 0.00001 0.00006 2.72621 R16 1.83593 0.00000 0.00001 0.00000 0.00002 1.83595 R17 1.83265 -0.00001 -0.00001 0.00000 -0.00001 1.83264 R18 2.52322 -0.00004 -0.00001 -0.00004 -0.00004 2.52318 R19 2.30757 -0.00001 0.00000 -0.00001 -0.00001 2.30756 R20 2.72549 0.00000 -0.00001 0.00000 -0.00001 2.72548 R21 2.06169 0.00000 0.00001 0.00000 0.00001 2.06171 R22 2.06138 0.00000 -0.00001 0.00001 -0.00001 2.06138 R23 2.06506 -0.00001 0.00000 -0.00001 -0.00001 2.06505 R24 2.94870 0.00002 -0.00007 0.00003 -0.00003 2.94867 R25 2.06907 0.00000 0.00001 -0.00001 0.00000 2.06907 R26 2.67970 0.00004 -0.00002 0.00000 -0.00002 2.67967 R27 2.90500 -0.00003 -0.00003 -0.00005 -0.00008 2.90492 R28 2.91302 -0.00002 -0.00004 -0.00003 -0.00007 2.91295 R29 2.06312 0.00000 0.00002 -0.00002 0.00000 2.06312 R30 2.70264 0.00001 0.00008 -0.00006 0.00002 2.70266 R31 2.65080 -0.00001 -0.00009 -0.00001 -0.00011 2.65070 R32 2.91364 0.00002 0.00009 0.00004 0.00012 2.91376 R33 2.07451 0.00000 0.00002 -0.00002 0.00000 2.07451 R34 2.67256 0.00002 -0.00004 0.00005 0.00001 2.67257 R35 2.89244 -0.00002 -0.00002 -0.00004 -0.00006 2.89238 R36 2.08070 0.00001 0.00002 0.00000 0.00002 2.08071 R37 2.67760 0.00002 0.00004 0.00002 0.00006 2.67766 R38 2.06746 0.00000 0.00001 0.00000 0.00001 2.06747 R39 5.41497 0.00000 -0.00098 -0.00080 -0.00178 5.41318 R40 2.71939 -0.00004 0.00005 -0.00008 -0.00003 2.71935 R41 1.85249 -0.00001 0.00000 -0.00001 -0.00001 1.85248 R42 1.83652 -0.00001 -0.00001 0.00000 -0.00001 1.83651 R43 2.51660 0.00003 0.00001 0.00002 0.00003 2.51663 R44 2.30072 0.00000 0.00002 0.00001 0.00003 2.30076 R45 2.73520 -0.00002 0.00001 -0.00003 -0.00002 2.73519 R46 2.91159 0.00000 -0.00001 0.00002 0.00001 2.91160 R47 2.07357 -0.00002 -0.00001 -0.00001 -0.00002 2.07355 R48 2.70171 0.00003 0.00008 0.00003 0.00011 2.70182 R49 2.88143 0.00003 -0.00003 0.00006 0.00003 2.88146 R50 2.89264 0.00002 0.00005 0.00002 0.00007 2.89271 R51 2.07158 -0.00001 -0.00001 -0.00001 -0.00003 2.07155 R52 2.72334 0.00005 0.00008 0.00005 0.00013 2.72347 R53 2.63980 -0.00002 -0.00007 0.00000 -0.00006 2.63974 R54 2.93006 -0.00002 0.00001 -0.00003 -0.00003 2.93003 R55 2.07913 0.00000 0.00001 0.00001 0.00001 2.07914 R56 2.67968 -0.00004 -0.00003 -0.00005 -0.00009 2.67960 R57 2.92328 0.00005 0.00007 -0.00002 0.00005 2.92333 R58 2.07468 0.00001 0.00003 0.00001 0.00004 2.07472 R59 2.69881 -0.00004 -0.00009 -0.00005 -0.00014 2.69867 R60 2.05916 0.00000 -0.00001 0.00001 0.00000 2.05916 R61 2.72210 0.00000 0.00000 0.00001 0.00000 2.72210 R62 1.83919 -0.00001 -0.00001 -0.00001 -0.00002 1.83917 R63 1.83474 -0.00001 0.00000 -0.00001 -0.00001 1.83473 R64 2.55311 0.00002 0.00002 0.00001 0.00002 2.55314 R65 2.27988 -0.00002 0.00000 -0.00001 -0.00001 2.27986 R66 2.73713 0.00000 -0.00001 0.00000 -0.00001 2.73712 R67 2.06189 0.00000 0.00000 -0.00001 -0.00001 2.06188 R68 2.06242 0.00000 -0.00001 0.00001 0.00000 2.06242 R69 2.05953 0.00000 0.00000 0.00000 0.00001 2.05954 R70 2.89164 0.00002 0.00006 -0.00002 0.00004 2.89168 R71 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 R72 2.68766 0.00001 0.00003 0.00003 0.00006 2.68772 R73 2.89132 -0.00001 0.00001 -0.00003 -0.00002 2.89131 R74 2.91041 0.00000 0.00002 0.00000 0.00002 2.91042 R75 2.06828 0.00000 0.00001 0.00000 0.00001 2.06829 R76 2.67517 0.00001 -0.00002 0.00001 -0.00001 2.67516 R77 2.67280 0.00000 0.00001 0.00001 0.00002 2.67282 R78 2.91184 0.00000 -0.00001 0.00002 0.00002 2.91186 R79 2.07014 0.00000 0.00002 0.00000 0.00002 2.07016 R80 2.66344 0.00001 -0.00001 0.00001 0.00000 2.66345 R81 2.90870 -0.00001 -0.00005 0.00004 -0.00001 2.90869 R82 2.06942 0.00001 0.00001 0.00001 0.00002 2.06943 R83 2.69334 -0.00003 -0.00007 -0.00003 -0.00010 2.69325 R84 2.07087 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A7 1.86736 0.00000 0.00000 -0.00006 -0.00006 1.86731 A8 1.95755 -0.00001 -0.00003 -0.00002 -0.00005 1.95750 A9 1.85155 -0.00001 0.00004 -0.00011 -0.00006 1.85149 A10 1.93529 0.00001 0.00001 0.00004 0.00005 1.93535 A11 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A12 1.94150 0.00001 0.00006 0.00000 0.00006 1.94155 A13 1.89532 0.00000 -0.00007 0.00000 -0.00007 1.89525 A14 1.87359 -0.00001 0.00002 0.00000 0.00002 1.87362 A15 1.94999 0.00000 -0.00003 0.00000 -0.00003 1.94995 A16 1.90691 -0.00001 -0.00007 0.00001 -0.00006 1.90684 A17 1.88211 0.00000 0.00000 -0.00003 -0.00003 1.88209 A18 1.84282 0.00000 -0.00002 0.00004 0.00002 1.84284 A19 1.92080 0.00000 0.00001 -0.00001 0.00001 1.92080 A20 1.96433 0.00000 0.00004 0.00000 0.00003 1.96436 A21 1.94330 0.00000 0.00004 -0.00001 0.00003 1.94333 A22 2.08063 -0.00001 -0.00008 0.00003 -0.00005 2.08058 A23 2.10167 0.00000 0.00000 -0.00003 -0.00002 2.10165 A24 2.09864 0.00001 0.00007 0.00000 0.00007 2.09872 A25 2.11169 -0.00001 -0.00002 -0.00004 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0.00006 0.00001 0.00001 0.00002 1.91692 A45 1.87237 0.00003 0.00000 0.00022 0.00021 1.87258 A46 1.92699 -0.00003 -0.00005 0.00002 -0.00003 1.92697 A47 2.03194 -0.00001 -0.00012 -0.00002 -0.00014 2.03180 A48 1.91797 0.00002 0.00011 -0.00007 0.00004 1.91801 A49 1.81450 -0.00005 0.00005 -0.00023 -0.00018 1.81432 A50 1.89517 0.00005 0.00003 0.00007 0.00009 1.89526 A51 1.89061 0.00001 0.00001 -0.00003 -0.00002 1.89059 A52 1.86939 0.00000 0.00007 0.00004 0.00011 1.86950 A53 2.01483 -0.00001 -0.00001 -0.00009 -0.00010 2.01473 A54 1.91232 0.00000 -0.00005 0.00002 -0.00003 1.91229 A55 1.84028 -0.00002 0.00000 0.00001 0.00001 1.84029 A56 1.93481 0.00002 -0.00002 0.00004 0.00002 1.93483 A57 1.99396 0.00003 0.00001 0.00001 0.00002 1.99398 A58 1.82899 -0.00002 0.00000 -0.00005 -0.00005 1.82894 A59 1.97654 0.00000 0.00007 0.00002 0.00009 1.97663 A60 1.82141 -0.00001 0.00000 0.00004 0.00004 1.82145 A61 1.91218 -0.00001 0.00004 -0.00004 0.00000 1.91218 A62 1.92173 0.00001 -0.00014 0.00003 -0.00011 1.92162 A63 1.86740 -0.00001 -0.00014 -0.00014 -0.00027 1.86713 A64 2.07254 0.00005 0.00002 0.00003 0.00005 2.07259 A65 1.86077 -0.00002 0.00008 0.00003 0.00011 1.86088 A66 1.86883 -0.00001 0.00000 0.00008 0.00008 1.86891 A67 1.90203 0.00000 0.00000 0.00003 0.00003 1.90206 A68 1.88773 -0.00001 0.00002 -0.00003 0.00000 1.88773 A69 1.84990 0.00010 0.00010 0.00048 0.00058 1.85048 A70 1.98542 0.00005 0.00010 -0.00002 0.00008 1.98550 A71 2.10490 0.00007 0.00006 0.00007 0.00013 2.10502 A72 1.87748 0.00002 0.00002 0.00014 0.00017 1.87765 A73 1.86673 -0.00001 -0.00003 0.00000 -0.00003 1.86670 A74 1.93639 -0.00001 0.00006 -0.00002 0.00004 1.93643 A75 2.17477 0.00002 -0.00003 0.00004 0.00001 2.17478 A76 2.17160 -0.00002 -0.00004 0.00000 -0.00004 2.17156 A77 2.03833 -0.00001 0.00003 -0.00002 0.00001 2.03834 A78 1.89099 -0.00002 0.00004 -0.00007 -0.00003 1.89096 A79 1.90546 0.00000 -0.00008 0.00002 -0.00006 1.90541 A80 1.96941 0.00002 0.00010 0.00006 0.00016 1.96957 A81 1.91900 0.00001 0.00004 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3.01943 D236 3.04436 -0.00001 0.00013 -0.00028 -0.00014 3.04421 D237 -1.16568 0.00000 0.00013 -0.00019 -0.00006 -1.16574 D238 0.93915 0.00000 0.00012 -0.00025 -0.00012 0.93903 D239 1.02476 -0.00001 0.00012 -0.00027 -0.00015 1.02461 D240 3.09791 0.00000 0.00012 -0.00019 -0.00007 3.09784 D241 -1.08044 0.00000 0.00011 -0.00024 -0.00013 -1.08058 D242 0.98837 0.00000 0.00022 -0.00005 0.00017 0.98855 D243 -1.17642 0.00000 0.00021 -0.00009 0.00013 -1.17629 D244 3.05941 0.00000 0.00024 -0.00010 0.00015 3.05956 D245 3.09958 0.00000 -0.00002 -0.00001 -0.00002 3.09956 D246 0.00747 0.00000 -0.00001 -0.00002 -0.00003 0.00745 D247 1.06332 0.00000 -0.00002 0.00012 0.00010 1.06343 D248 -3.13501 0.00000 -0.00002 0.00011 0.00009 -3.13492 D249 -1.04622 0.00000 -0.00003 0.00011 0.00008 -1.04614 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007457 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy=-3.447672D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 18:51:29 2014, MaxMem= 1048576000 cpu: 8.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339842 -0.632079 2.007002 2 6 0 -4.573366 -0.779010 -0.099169 3 6 0 -5.742589 -0.179389 0.698395 4 6 0 -5.794720 -0.762664 2.111609 5 6 0 -4.444301 -0.600817 2.767149 6 1 0 -6.667106 -0.454777 0.171300 7 1 0 -6.555717 -0.208912 2.675904 8 1 0 -4.373996 -0.395150 3.828709 9 1 0 -4.791661 -1.789934 -0.439535 10 8 0 -3.342616 -0.845674 0.664914 11 8 0 -4.321022 0.096524 -1.167491 12 8 0 -5.610466 1.221797 0.825417 13 1 0 -5.411778 1.549014 -0.067526 14 8 0 -6.163828 -2.134222 1.947773 15 1 0 -6.264181 -2.533769 2.825717 16 6 0 -1.956881 -0.273393 2.474709 17 8 0 -1.513982 -0.662781 3.672624 18 8 0 -1.231363 0.422141 1.781200 19 6 0 -2.083165 -1.744974 4.437486 20 1 0 -2.642382 -2.434065 3.802876 21 1 0 -1.235373 -2.254860 4.897034 22 1 0 -2.731455 -1.341192 5.219047 23 6 0 -2.873799 0.703891 -3.002516 24 6 0 -1.362293 -0.652552 -1.751165 25 6 0 -2.081395 -1.994531 -1.992202 26 6 0 -3.404316 -1.709686 -2.731249 27 6 0 -3.959334 -0.301136 -2.506250 28 1 0 -3.026421 0.870867 -4.073794 29 1 0 -2.296701 -2.427269 -1.006551 30 1 0 -3.139676 -1.731486 -3.799817 31 1 0 -4.857606 -0.186512 -3.120196 32 1 0 -1.798943 -0.206743 -0.855328 33 8 0 -1.547510 0.220271 -2.868888 34 8 0 0.008194 -0.722383 -1.460608 35 8 0 -1.386358 -2.918369 -2.806811 36 1 0 -0.626968 -3.257763 -2.288059 37 8 0 -4.413816 -2.666284 -2.459968 38 1 0 -4.061717 -3.532627 -2.724436 39 6 0 -3.007232 2.062394 -2.295617 40 8 0 -4.139919 2.670638 -2.642898 41 8 0 -2.174147 2.535785 -1.544488 42 6 0 1.931721 0.106973 -2.634674 43 6 0 2.698471 -0.513823 -0.394261 44 6 0 2.968177 -1.855933 -1.079250 45 6 0 1.808955 -2.280657 -2.017269 46 6 0 0.956854 -1.076482 -2.483074 47 1 0 2.790468 -0.227139 -3.230442 48 1 0 3.078042 -2.600677 -0.276877 49 1 0 2.282383 -2.710000 -2.909962 50 1 0 0.450668 -1.292199 -3.423604 51 1 0 1.865717 -0.620685 0.310577 52 8 0 2.369449 0.523661 -1.338941 53 8 0 3.858949 -0.120706 0.276597 54 8 0 4.138507 -1.779108 -1.876181 55 1 0 4.825943 -1.357810 -1.331070 56 8 0 0.947544 -3.234559 -1.394823 57 1 0 1.439017 -4.065486 -1.291612 58 6 0 1.327956 1.276523 -3.404507 59 8 0 1.191275 2.402083 -2.669797 60 8 0 1.041726 1.183494 -4.572815 61 6 0 0.717481 3.554470 -3.408340 62 1 0 1.349024 3.723957 -4.281796 63 1 0 -0.314284 3.393708 -3.725741 64 1 0 0.784919 4.391538 -2.713670 65 6 0 4.886842 0.056428 2.435207 66 6 0 6.175665 1.960597 1.839778 67 6 0 5.057362 2.543917 0.955958 68 6 0 3.685372 2.030319 1.433659 69 6 0 3.705126 0.497170 1.568702 70 1 0 4.725016 0.446693 3.452325 71 1 0 5.223336 2.188374 -0.066842 72 1 0 3.467517 2.459921 2.417131 73 1 0 2.773820 0.143393 2.025197 74 1 0 7.155951 2.173787 1.402165 75 8 0 6.118694 0.548506 1.922100 76 8 0 6.033185 2.581543 3.102571 77 1 0 6.836079 2.416820 3.622751 78 8 0 5.137069 3.950399 0.911675 79 1 0 5.243334 4.249344 1.831518 80 8 0 2.624602 2.455745 0.582195 81 1 0 2.835007 2.148064 -0.320953 82 6 0 4.939775 -1.468541 2.547487 83 8 0 6.170040 -1.916942 2.793350 84 8 0 3.946995 -2.165325 2.470712 85 6 0 6.294989 -3.344157 2.967203 86 1 0 5.979089 -3.864975 2.060137 87 1 0 7.352218 -3.518259 3.162866 88 1 0 5.683243 -3.679039 3.808185 89 6 0 -4.385626 3.973233 -2.061661 90 1 0 -3.593555 4.667852 -2.349269 91 1 0 -5.344126 4.292362 -2.467757 92 1 0 -4.429826 3.898674 -0.972383 93 19 0 -0.002475 1.874763 -0.051840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760745 0.0356403 0.0326441 Leave Link 202 at Thu Oct 23 18:51:29 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.2045966285 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= 93 NActive= 93 NUniq= 93 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 Oct 23 18:51:29 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 815 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 18:51:35 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 18:51:35 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.000014 -0.000211 -0.000084 Rot= 1.000000 -0.000020 -0.000007 -0.000009 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 Oct 23 18:51:40 2014, MaxMem= 1048576000 cpu: 37.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10174253480 DIIS: error= 3.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10174253480 IErMin= 1 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 6.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=3.68D-04 OVMax= 5.35D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.81D-06 CP: 1.00D+00 E= -3496.10175470474 Delta-E= -0.000012169938 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10175470474 IErMin= 2 ErrMin= 5.54D-06 ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 6.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-01 0.106D+01 Coeff: -0.635D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=5.81D-05 DE=-1.22D-05 OVMax= 1.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.00D+00 1.07D+00 E= -3496.10175474143 Delta-E= -0.000000036691 Rises=F Damp=F DIIS: error= 7.88D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10175474143 IErMin= 2 ErrMin= 5.54D-06 ErrMax= 7.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-01 0.622D+00 0.426D+00 Coeff: -0.486D-01 0.622D+00 0.426D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.40D-07 MaxDP=5.17D-05 DE=-3.67D-08 OVMax= 9.98D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.09D+00 4.92D-01 E= -3496.10175487365 Delta-E= -0.000000132217 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10175487365 IErMin= 4 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.194D+00 0.224D+00 0.598D+00 Coeff: -0.166D-01 0.194D+00 0.224D+00 0.598D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=2.21D-05 DE=-1.32D-07 OVMax= 5.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.09D+00 5.32D-01 6.64D-01 E= -3496.10175487968 Delta-E= -0.000000006028 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10175487968 IErMin= 5 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.655D-01 0.107D+00 0.407D+00 0.427D+00 Coeff: -0.601D-02 0.655D-01 0.107D+00 0.407D+00 0.427D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.71D-08 MaxDP=9.10D-06 DE=-6.03D-09 OVMax= 2.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 1.00D+00 1.09D+00 5.38D-01 7.68D-01 5.43D-01 E= -3496.10175488284 Delta-E= -0.000000003160 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10175488284 IErMin= 6 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-03 0.360D-02 0.213D-01 0.119D+00 0.208D+00 0.649D+00 Coeff: -0.595D-03 0.360D-02 0.213D-01 0.119D+00 0.208D+00 0.649D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.41D-06 DE=-3.16D-09 OVMax= 2.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.09D+00 5.43D-01 7.78D-01 5.84D-01 CP: 7.28D-01 E= -3496.10175488266 Delta-E= 0.000000000180 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.10175488284 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.568D-02 0.552D-03 0.251D-01 0.758D-01 0.387D+00 Coeff-Com: 0.517D+00 Coeff: 0.321D-03-0.568D-02 0.552D-03 0.251D-01 0.758D-01 0.387D+00 Coeff: 0.517D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=6.92D-07 DE= 1.80D-10 OVMax= 1.19D-06 SCF Done: E(RB3LYP) = -3496.10175488 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0075 KE= 3.470064331786D+03 PE=-2.672685048622D+04 EE= 1.048347980292D+04 Leave Link 502 at Thu Oct 23 18:57:28 2014, MaxMem= 1048576000 cpu: 2775.1 (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 Oct 23 18:57:30 2014, MaxMem= 1048576000 cpu: 10.4 (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 Oct 23 18:57:30 2014, MaxMem= 1048576000 cpu: 0.3 (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 Oct 23 18:59:40 2014, MaxMem= 1048576000 cpu: 1036.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.88895127D-01-3.12070758D-01 1.75599095D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000306 0.000011060 -0.000050925 2 6 -0.000003041 0.000032623 0.000025746 3 6 -0.000015010 0.000002639 -0.000005665 4 6 0.000001938 -0.000015143 0.000000026 5 6 -0.000010378 0.000021472 0.000000389 6 1 0.000000167 -0.000003358 -0.000002408 7 1 -0.000001224 0.000007222 -0.000003841 8 1 -0.000001126 -0.000004615 0.000003640 9 1 0.000006472 -0.000004438 0.000004744 10 8 -0.000003312 -0.000005557 0.000001774 11 8 0.000041896 -0.000032211 -0.000020461 12 8 0.000000142 -0.000002362 0.000010875 13 1 -0.000001838 -0.000005901 -0.000002716 14 8 -0.000004737 0.000015159 0.000002149 15 1 0.000002287 0.000001437 -0.000001379 16 6 0.000028853 -0.000024701 0.000016133 17 8 -0.000038335 0.000025008 -0.000008913 18 8 -0.000015576 0.000019722 -0.000012900 19 6 0.000014335 -0.000024738 0.000001847 20 1 0.000000904 0.000007515 0.000010385 21 1 -0.000002847 -0.000007412 0.000003039 22 1 0.000007864 0.000014695 -0.000002326 23 6 -0.000004973 0.000034071 -0.000021981 24 6 -0.000061321 -0.000001822 -0.000092219 25 6 -0.000014304 -0.000012801 0.000048025 26 6 -0.000006925 0.000008788 -0.000016582 27 6 0.000000985 -0.000020792 0.000012189 28 1 0.000005637 0.000001993 0.000001584 29 1 -0.000003103 0.000004715 0.000002841 30 1 0.000013202 0.000003418 0.000002607 31 1 -0.000001478 -0.000006634 -0.000002394 32 1 0.000069671 0.000017635 0.000017056 33 8 -0.000004975 -0.000016920 0.000034480 34 8 0.000032163 -0.000005862 -0.000007320 35 8 0.000017008 0.000006357 -0.000027754 36 1 -0.000006796 0.000012028 0.000006984 37 8 -0.000003013 -0.000002884 0.000013661 38 1 -0.000002414 0.000000869 -0.000003324 39 6 0.000017476 -0.000005503 -0.000004276 40 8 -0.000020750 0.000012682 -0.000003370 41 8 -0.000019698 0.000000851 -0.000015914 42 6 -0.000010103 0.000006031 0.000004215 43 6 0.000007733 -0.000046353 0.000025846 44 6 0.000000899 -0.000014144 -0.000011461 45 6 -0.000012016 -0.000025810 0.000015366 46 6 -0.000004440 0.000001237 0.000024732 47 1 -0.000008994 -0.000010778 0.000007555 48 1 0.000003791 0.000001714 0.000003731 49 1 0.000005200 -0.000000510 0.000003569 50 1 0.000000362 -0.000003065 -0.000000156 51 1 -0.000003980 0.000007806 -0.000004564 52 8 -0.000011016 0.000030699 -0.000009788 53 8 -0.000005810 0.000017053 -0.000012919 54 8 -0.000012679 0.000007801 0.000009250 55 1 0.000002593 -0.000011417 0.000002547 56 8 0.000026627 -0.000007992 -0.000004730 57 1 0.000007974 0.000004904 0.000008432 58 6 0.000020476 -0.000017008 -0.000012577 59 8 -0.000008261 0.000018783 -0.000002796 60 8 -0.000008596 0.000002919 0.000007236 61 6 -0.000000599 -0.000006338 0.000003520 62 1 0.000003632 -0.000002822 -0.000002861 63 1 0.000002163 -0.000001845 -0.000003394 64 1 0.000000462 0.000001395 -0.000004188 65 6 -0.000012337 -0.000012321 -0.000000896 66 6 0.000010836 0.000005091 -0.000000909 67 6 0.000000052 -0.000003984 0.000007164 68 6 -0.000002781 0.000006705 0.000005898 69 6 -0.000006557 -0.000004353 0.000002007 70 1 0.000002268 0.000003448 0.000003930 71 1 0.000003462 0.000000253 0.000000148 72 1 0.000003275 0.000005066 0.000002599 73 1 0.000000867 0.000002692 0.000004674 74 1 -0.000001129 0.000002615 0.000001257 75 8 0.000002041 -0.000007852 -0.000002746 76 8 -0.000006066 -0.000000937 -0.000001438 77 1 -0.000000493 0.000002923 -0.000001976 78 8 -0.000001686 0.000001560 -0.000001248 79 1 0.000001052 0.000002332 -0.000000377 80 8 0.000010824 -0.000010853 -0.000011920 81 1 -0.000015733 0.000006966 -0.000003351 82 6 -0.000007353 0.000018499 -0.000003328 83 8 -0.000000475 -0.000010873 0.000009378 84 8 0.000001439 -0.000013155 0.000008694 85 6 -0.000001210 0.000027193 -0.000001852 86 1 0.000000157 -0.000001785 0.000004149 87 1 -0.000000475 -0.000000638 0.000004537 88 1 -0.000001653 -0.000000020 0.000005966 89 6 0.000008220 -0.000015590 -0.000013154 90 1 0.000001227 0.000001013 -0.000001293 91 1 0.000000338 -0.000000871 -0.000005093 92 1 0.000000355 0.000000510 -0.000001468 93 19 0.000002599 -0.000014198 0.000030572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092219 RMS 0.000014621 Leave Link 716 at Thu Oct 23 18:59:40 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 0.000108215 RMS 0.000014296 Search for a local minimum. Step number 54 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14296D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -4.10D-07 DEPred=-3.45D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.84D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 ITU= 0 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 0 ITU= -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00056 0.00206 0.00228 0.00296 0.00426 Eigenvalues --- 0.00460 0.00511 0.00516 0.00554 0.00662 Eigenvalues --- 0.00707 0.00755 0.00939 0.01033 0.01118 Eigenvalues --- 0.01280 0.01304 0.01331 0.01413 0.01479 Eigenvalues --- 0.01498 0.01510 0.01518 0.01532 0.01571 Eigenvalues --- 0.01597 0.01633 0.01693 0.01708 0.01720 Eigenvalues --- 0.01854 0.02013 0.02045 0.02176 0.02220 Eigenvalues --- 0.02258 0.02362 0.02567 0.02755 0.02991 Eigenvalues --- 0.03210 0.03301 0.03396 0.03527 0.03674 Eigenvalues --- 0.03802 0.03926 0.04104 0.04350 0.04396 Eigenvalues --- 0.04483 0.04537 0.04596 0.04635 0.04679 Eigenvalues --- 0.04726 0.04838 0.04913 0.04944 0.05024 Eigenvalues --- 0.05073 0.05130 0.05272 0.05342 0.05351 Eigenvalues --- 0.05545 0.05569 0.05682 0.05695 0.05728 Eigenvalues --- 0.05831 0.05969 0.06242 0.06301 0.06467 Eigenvalues --- 0.06491 0.06561 0.06719 0.06802 0.06942 Eigenvalues --- 0.07062 0.07096 0.07132 0.07235 0.07243 Eigenvalues --- 0.07353 0.07529 0.07592 0.07751 0.07760 Eigenvalues --- 0.08054 0.08161 0.08431 0.08742 0.09200 Eigenvalues --- 0.09750 0.09867 0.09976 0.10241 0.10303 Eigenvalues --- 0.10334 0.10349 0.10406 0.10700 0.10786 Eigenvalues --- 0.10794 0.10821 0.10968 0.11302 0.11707 Eigenvalues --- 0.12239 0.12337 0.13161 0.14162 0.14499 Eigenvalues --- 0.14905 0.15153 0.15669 0.15779 0.15895 Eigenvalues --- 0.15907 0.15966 0.15978 0.15994 0.15998 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16012 Eigenvalues --- 0.16017 0.16020 0.16035 0.16067 0.16110 Eigenvalues --- 0.16126 0.16255 0.16346 0.16820 0.17115 Eigenvalues --- 0.17417 0.17470 0.17814 0.18477 0.18692 Eigenvalues --- 0.18954 0.19136 0.19561 0.19768 0.19895 Eigenvalues --- 0.20339 0.20589 0.20637 0.21269 0.21656 Eigenvalues --- 0.21921 0.23247 0.23638 0.23862 0.24226 Eigenvalues --- 0.24525 0.24705 0.24848 0.24976 0.25007 Eigenvalues --- 0.25027 0.25078 0.25105 0.25383 0.25539 Eigenvalues --- 0.25750 0.25886 0.26073 0.26178 0.26293 Eigenvalues --- 0.26411 0.26635 0.26674 0.27199 0.27357 Eigenvalues --- 0.27524 0.28083 0.29036 0.29151 0.29469 Eigenvalues --- 0.30167 0.30618 0.30754 0.31026 0.31169 Eigenvalues --- 0.31282 0.31465 0.31519 0.31590 0.31638 Eigenvalues --- 0.31685 0.31719 0.31740 0.31864 0.31926 Eigenvalues --- 0.31947 0.31956 0.31971 0.32099 0.32231 Eigenvalues --- 0.33073 0.33396 0.33536 0.33889 0.34017 Eigenvalues --- 0.34218 0.34225 0.34234 0.34240 0.34241 Eigenvalues --- 0.34339 0.34358 0.34452 0.34459 0.34469 Eigenvalues --- 0.34867 0.37798 0.38316 0.38955 0.39579 Eigenvalues --- 0.39757 0.40603 0.40918 0.41954 0.42025 Eigenvalues --- 0.42398 0.42863 0.43062 0.43085 0.43314 Eigenvalues --- 0.43516 0.43701 0.44062 0.44277 0.44412 Eigenvalues --- 0.44606 0.45143 0.45328 0.45626 0.45793 Eigenvalues --- 0.46768 0.47625 0.50106 0.51199 0.51907 Eigenvalues --- 0.52585 0.53834 0.54253 0.55443 0.56516 Eigenvalues --- 0.57466 0.57629 0.57864 0.58026 0.58076 Eigenvalues --- 0.58115 0.58175 0.58220 0.65061 0.72267 Eigenvalues --- 0.80160 0.88551 0.96225 0.97455 0.98800 Eigenvalues --- 0.99852 2.54600 5.17794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.18364547D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.50D-06 SmlDif= 1.00D-05 RMS Error= 0.2515216523D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.14289 0.03052 -0.17920 -0.16362 0.16940 Iteration 1 RMS(Cart)= 0.00065923 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000023 ITry= 1 IFail=0 DXMaxC= 4.19D-03 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 2.53437 0.00002 0.00001 0.00000 0.00001 2.53438 R2 2.56810 -0.00004 -0.00003 -0.00001 -0.00004 2.56807 R3 2.84087 0.00000 0.00000 0.00000 0.00000 2.84087 R4 2.90473 0.00001 0.00002 0.00005 0.00007 2.90480 R5 2.05752 0.00000 -0.00001 0.00000 -0.00001 2.05751 R6 2.74044 -0.00003 -0.00002 -0.00004 -0.00005 2.74038 R7 2.65340 -0.00001 0.00003 0.00005 0.00008 2.65348 R8 2.89079 0.00000 0.00000 0.00001 0.00002 2.89081 R9 2.07732 0.00000 0.00001 0.00000 0.00001 2.07733 R10 2.67041 -0.00001 -0.00001 -0.00001 -0.00001 2.67040 R11 2.85315 0.00001 -0.00003 0.00000 -0.00003 2.85312 R12 2.07370 0.00000 0.00001 0.00000 0.00001 2.07371 R13 2.70188 -0.00001 -0.00002 -0.00003 -0.00005 2.70184 R14 2.04767 0.00000 0.00001 0.00002 0.00002 2.04770 R15 2.72621 -0.00002 0.00003 0.00000 0.00002 2.72623 R16 1.83595 0.00000 0.00001 0.00000 0.00001 1.83596 R17 1.83264 0.00000 0.00000 0.00000 -0.00001 1.83263 R18 2.52318 0.00000 -0.00002 -0.00002 -0.00003 2.52314 R19 2.30756 0.00001 -0.00001 0.00001 0.00000 2.30755 R20 2.72548 0.00001 0.00001 0.00002 0.00003 2.72551 R21 2.06171 -0.00001 0.00000 -0.00002 -0.00002 2.06169 R22 2.06138 0.00000 0.00000 0.00001 0.00001 2.06139 R23 2.06505 0.00000 -0.00001 0.00000 -0.00001 2.06504 R24 2.94867 0.00002 0.00002 0.00003 0.00005 2.94872 R25 2.06907 0.00000 -0.00001 0.00000 -0.00001 2.06906 R26 2.67967 0.00004 0.00000 0.00001 0.00002 2.67969 R27 2.90492 -0.00001 -0.00003 -0.00003 -0.00006 2.90486 R28 2.91295 -0.00003 -0.00004 -0.00004 -0.00007 2.91287 R29 2.06312 0.00001 0.00001 0.00000 0.00001 2.06313 R30 2.70266 0.00001 -0.00001 -0.00002 -0.00003 2.70263 R31 2.65070 0.00001 -0.00001 0.00002 0.00001 2.65070 R32 2.91376 -0.00002 0.00004 0.00000 0.00004 2.91381 R33 2.07451 0.00000 0.00000 -0.00001 0.00000 2.07450 R34 2.67257 0.00000 0.00002 -0.00001 0.00001 2.67258 R35 2.89238 -0.00002 -0.00005 -0.00003 -0.00008 2.89230 R36 2.08071 0.00000 0.00001 0.00000 0.00001 2.08072 R37 2.67766 0.00001 0.00003 0.00001 0.00004 2.67770 R38 2.06747 0.00000 0.00000 0.00001 0.00001 2.06748 R39 5.41318 0.00000 -0.00050 -0.00079 -0.00129 5.41189 R40 2.71935 -0.00004 0.00000 -0.00004 -0.00004 2.71931 R41 1.85248 -0.00001 0.00000 -0.00001 -0.00001 1.85246 R42 1.83651 0.00000 0.00000 0.00000 -0.00001 1.83650 R43 2.51663 0.00002 0.00002 0.00003 0.00005 2.51668 R44 2.30076 -0.00002 0.00000 0.00000 0.00000 2.30076 R45 2.73519 -0.00001 -0.00002 -0.00002 -0.00003 2.73515 R46 2.91160 -0.00001 -0.00001 -0.00001 -0.00002 2.91158 R47 2.07355 -0.00001 -0.00002 -0.00001 -0.00002 2.07353 R48 2.70182 -0.00001 0.00005 0.00000 0.00005 2.70186 R49 2.88146 0.00001 -0.00001 0.00002 0.00000 2.88146 R50 2.89271 0.00000 0.00002 0.00003 0.00004 2.89275 R51 2.07155 0.00000 -0.00001 0.00000 -0.00002 2.07154 R52 2.72347 0.00003 0.00008 0.00006 0.00014 2.72361 R53 2.63974 -0.00001 -0.00004 -0.00001 -0.00006 2.63968 R54 2.93003 -0.00001 -0.00002 -0.00003 -0.00004 2.92999 R55 2.07914 0.00000 0.00000 0.00000 0.00001 2.07915 R56 2.67960 -0.00001 -0.00003 -0.00003 -0.00006 2.67954 R57 2.92333 0.00004 0.00004 0.00008 0.00012 2.92345 R58 2.07472 0.00000 0.00001 0.00001 0.00002 2.07474 R59 2.69867 -0.00002 -0.00006 -0.00003 -0.00009 2.69858 R60 2.05916 0.00000 0.00000 0.00000 0.00000 2.05915 R61 2.72210 0.00000 -0.00001 0.00000 -0.00001 2.72209 R62 1.83917 0.00000 0.00000 -0.00001 -0.00001 1.83915 R63 1.83473 0.00000 0.00000 0.00000 0.00000 1.83472 R64 2.55314 0.00002 0.00002 0.00002 0.00004 2.55317 R65 2.27986 -0.00001 -0.00001 0.00000 -0.00001 2.27986 R66 2.73712 0.00000 -0.00001 0.00000 -0.00001 2.73711 R67 2.06188 0.00000 0.00001 -0.00001 0.00000 2.06188 R68 2.06242 0.00000 -0.00001 0.00001 0.00000 2.06243 R69 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R70 2.89168 0.00000 0.00002 -0.00001 0.00001 2.89169 R71 2.08129 0.00000 0.00000 0.00001 0.00000 2.08130 R72 2.68772 0.00001 0.00003 0.00002 0.00005 2.68776 R73 2.89131 -0.00001 -0.00001 -0.00001 -0.00002 2.89128 R74 2.91042 0.00000 0.00001 0.00000 0.00000 2.91043 R75 2.06829 0.00000 0.00000 0.00000 0.00000 2.06830 R76 2.67516 0.00001 0.00000 0.00001 0.00000 2.67517 R77 2.67282 0.00000 0.00000 -0.00001 0.00000 2.67282 R78 2.91186 0.00000 0.00001 0.00001 0.00001 2.91187 R79 2.07016 0.00000 0.00001 0.00000 0.00001 2.07017 R80 2.66345 0.00000 0.00000 0.00000 0.00000 2.66345 R81 2.90869 0.00000 -0.00001 0.00002 0.00001 2.90869 R82 2.06943 0.00000 0.00000 0.00001 0.00001 2.06944 R83 2.69325 0.00001 -0.00005 0.00000 -0.00004 2.69321 R84 2.07085 0.00000 -0.00001 0.00001 0.00000 2.07085 R85 1.83445 0.00000 0.00000 0.00000 0.00000 1.83445 R86 1.83874 0.00000 0.00000 0.00000 0.00000 1.83875 R87 1.84635 0.00000 -0.00002 0.00000 -0.00002 1.84632 R88 2.51771 0.00000 0.00003 0.00001 0.00004 2.51775 R89 2.29663 0.00001 -0.00001 0.00000 -0.00001 2.29662 R90 2.72722 -0.00002 -0.00002 -0.00003 -0.00005 2.72717 R91 2.06475 0.00000 0.00000 0.00000 0.00001 2.06475 R92 2.05827 0.00000 0.00000 0.00000 0.00001 2.05827 R93 2.06459 0.00000 0.00000 0.00000 0.00001 2.06460 R94 2.06369 0.00000 0.00000 0.00000 0.00000 2.06370 R95 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R96 2.06494 0.00000 0.00000 0.00000 0.00001 2.06495 A1 2.16727 0.00001 0.00005 0.00000 0.00005 2.16733 A2 2.18425 0.00002 -0.00011 -0.00007 -0.00018 2.18407 A3 1.92477 -0.00003 0.00004 0.00006 0.00010 1.92487 A4 1.95184 -0.00001 -0.00003 0.00001 -0.00003 1.95182 A5 1.97155 0.00001 0.00000 0.00006 0.00007 1.97161 A6 1.86319 0.00005 -0.00002 0.00003 0.00002 1.86320 A7 1.86731 0.00000 0.00000 -0.00006 -0.00006 1.86724 A8 1.95750 0.00000 0.00002 0.00000 0.00002 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0.00004 0.00008 1.19675 D149 -0.91649 0.00001 0.00003 0.00006 0.00009 -0.91640 D150 0.33549 0.00000 -0.00024 -0.00001 -0.00025 0.33524 D151 -1.78218 0.00000 -0.00024 -0.00002 -0.00026 -1.78244 D152 2.41439 0.00001 -0.00025 0.00004 -0.00022 2.41418 D153 -2.45452 0.00000 0.00008 -0.00011 -0.00003 -2.45455 D154 -0.35775 0.00001 0.00008 -0.00006 0.00003 -0.35772 D155 1.70742 -0.00001 0.00009 -0.00018 -0.00009 1.70733 D156 0.39678 0.00001 0.00021 -0.00021 0.00000 0.39678 D157 2.43757 0.00000 0.00018 -0.00028 -0.00010 2.43747 D158 -1.73904 -0.00001 0.00018 -0.00038 -0.00019 -1.73924 D159 2.45627 0.00001 0.00014 -0.00017 -0.00002 2.45625 D160 -1.78612 0.00000 0.00011 -0.00024 -0.00013 -1.78626 D161 0.32045 -0.00001 0.00011 -0.00033 -0.00022 0.32023 D162 -1.72070 0.00001 0.00019 -0.00019 0.00000 -1.72070 D163 0.32010 0.00000 0.00015 -0.00026 -0.00011 0.31998 D164 2.42667 -0.00001 0.00016 -0.00036 -0.00020 2.42646 D165 0.82580 0.00001 0.00029 0.00031 0.00060 0.82640 D166 2.96336 0.00000 0.00030 0.00031 0.00061 2.96396 D167 -1.23664 0.00001 0.00032 0.00032 0.00064 -1.23601 D168 -1.41591 0.00002 -0.00013 0.00026 0.00013 -1.41578 D169 0.60536 0.00000 -0.00016 0.00020 0.00003 0.60540 D170 2.71834 0.00000 -0.00014 0.00019 0.00005 2.71839 D171 2.83928 0.00002 -0.00011 0.00036 0.00025 2.83953 D172 -1.42263 0.00000 -0.00014 0.00030 0.00015 -1.42248 D173 0.69034 0.00000 -0.00012 0.00029 0.00017 0.69051 D174 0.75055 0.00001 -0.00012 0.00035 0.00023 0.75078 D175 2.77182 -0.00001 -0.00015 0.00029 0.00014 2.77196 D176 -1.39839 -0.00001 -0.00013 0.00029 0.00016 -1.39824 D177 -1.19468 0.00001 0.00040 0.00050 0.00091 -1.19377 D178 2.91534 0.00001 0.00038 0.00043 0.00081 2.91614 D179 0.86411 0.00000 0.00040 0.00040 0.00080 0.86490 D180 2.53168 0.00000 -0.00009 -0.00005 -0.00013 2.53154 D181 -1.64985 0.00000 -0.00006 -0.00015 -0.00021 -1.65006 D182 0.46877 0.00000 -0.00011 -0.00012 -0.00023 0.46854 D183 3.06136 0.00000 -0.00011 -0.00001 -0.00013 3.06124 D184 -0.04703 -0.00001 0.00007 -0.00013 -0.00006 -0.04709 D185 -0.93331 0.00000 -0.00054 0.00123 0.00069 -0.93262 D186 1.17694 0.00000 -0.00055 0.00123 0.00069 1.17763 D187 -3.01918 0.00000 -0.00050 0.00118 0.00068 -3.01850 D188 -3.04857 -0.00001 -0.00002 -0.00035 -0.00037 -3.04893 D189 1.13065 0.00000 -0.00002 -0.00024 -0.00027 1.13038 D190 -0.98667 0.00000 0.00000 -0.00025 -0.00025 -0.98692 D191 1.13103 -0.00001 0.00003 -0.00030 -0.00027 1.13076 D192 -0.97294 0.00000 0.00002 -0.00019 -0.00017 -0.97311 D193 -3.09026 0.00000 0.00005 -0.00020 -0.00015 -3.09042 D194 -1.01167 0.00000 0.00005 -0.00028 -0.00022 -1.01190 D195 -3.11565 0.00001 0.00005 -0.00017 -0.00012 -3.11577 D196 1.05022 0.00000 0.00007 -0.00018 -0.00011 1.05011 D197 1.03496 0.00000 0.00004 0.00012 0.00016 1.03512 D198 -1.04964 0.00000 0.00004 0.00014 0.00017 -1.04947 D199 -3.09698 0.00001 0.00008 0.00021 0.00029 -3.09669 D200 2.69415 0.00000 0.00072 0.00029 0.00101 2.69516 D201 -0.49556 0.00000 0.00064 0.00028 0.00092 -0.49465 D202 -1.54124 0.00001 0.00079 0.00039 0.00118 -1.54006 D203 1.55223 0.00000 0.00071 0.00037 0.00109 1.55331 D204 0.53690 0.00000 0.00071 0.00031 0.00101 0.53792 D205 -2.65281 -0.00001 0.00063 0.00029 0.00092 -2.65189 D206 2.96548 0.00000 -0.00004 0.00000 -0.00004 2.96544 D207 0.90665 0.00000 -0.00003 -0.00001 -0.00004 0.90661 D208 -1.12152 0.00000 -0.00001 -0.00001 -0.00003 -1.12155 D209 0.93288 0.00000 -0.00004 -0.00005 -0.00009 0.93280 D210 -1.12594 0.00000 -0.00003 -0.00005 -0.00009 -1.12603 D211 3.12907 0.00000 -0.00002 -0.00005 -0.00007 3.12900 D212 -1.21649 0.00000 -0.00002 0.00000 -0.00002 -1.21652 D213 3.00787 0.00000 -0.00002 -0.00001 -0.00003 3.00784 D214 0.97969 0.00000 0.00000 -0.00001 -0.00001 0.97968 D215 -1.01881 0.00000 -0.00002 0.00001 -0.00002 -1.01883 D216 -3.10932 0.00000 -0.00003 -0.00002 -0.00006 -3.10938 D217 1.06448 0.00000 -0.00002 -0.00004 -0.00006 1.06441 D218 -2.90017 0.00000 0.00003 0.00002 0.00005 -2.90012 D219 -0.80914 0.00000 0.00004 0.00003 0.00007 -0.80908 D220 1.23363 0.00000 0.00002 0.00005 0.00008 1.23371 D221 -0.88776 0.00000 0.00010 -0.00002 0.00008 -0.88769 D222 1.18604 0.00000 0.00011 -0.00002 0.00009 1.18613 D223 -3.05944 0.00000 0.00011 -0.00001 0.00011 -3.05934 D224 1.16238 0.00000 0.00009 -0.00003 0.00007 1.16245 D225 -3.04700 0.00000 0.00010 -0.00002 0.00008 -3.04692 D226 -1.00930 0.00000 0.00011 -0.00001 0.00009 -1.00920 D227 -3.06063 0.00000 0.00008 -0.00002 0.00005 -3.06057 D228 -0.98683 0.00000 0.00009 -0.00002 0.00007 -0.98676 D229 1.05088 0.00000 0.00009 -0.00001 0.00008 1.05096 D230 -0.82884 0.00000 0.00008 0.00005 0.00013 -0.82871 D231 1.33672 0.00000 0.00011 0.00006 0.00017 1.33689 D232 -2.86793 0.00000 0.00010 0.00007 0.00016 -2.86777 D233 -1.15858 0.00000 -0.00014 0.00020 0.00006 -1.15852 D234 0.91465 0.00000 -0.00010 0.00013 0.00004 0.91469 D235 3.01943 0.00000 -0.00011 0.00014 0.00003 3.01946 D236 3.04421 0.00000 -0.00015 0.00022 0.00007 3.04428 D237 -1.16574 0.00000 -0.00011 0.00015 0.00005 -1.16570 D238 0.93903 0.00000 -0.00012 0.00016 0.00005 0.93908 D239 1.02461 0.00000 -0.00014 0.00018 0.00004 1.02465 D240 3.09784 0.00000 -0.00010 0.00012 0.00002 3.09786 D241 -1.08058 0.00000 -0.00011 0.00013 0.00002 -1.08056 D242 0.98855 0.00000 0.00001 0.00007 0.00009 0.98863 D243 -1.17629 0.00000 -0.00001 0.00011 0.00010 -1.17619 D244 3.05956 0.00000 0.00001 0.00007 0.00007 3.05963 D245 3.09956 0.00000 -0.00005 0.00007 0.00002 3.09958 D246 0.00745 0.00000 0.00004 0.00007 0.00011 0.00756 D247 1.06343 0.00000 -0.00002 0.00006 0.00004 1.06347 D248 -3.13492 0.00000 -0.00003 0.00006 0.00003 -3.13489 D249 -1.04614 0.00000 -0.00004 0.00005 0.00002 -1.04612 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004191 0.001800 NO RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-1.617663D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 18:59:41 2014, MaxMem= 1048576000 cpu: 8.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339798 -0.632558 2.007239 2 6 0 -4.573323 -0.779166 -0.098857 3 6 0 -5.742386 -0.179182 0.698736 4 6 0 -5.794685 -0.762331 2.112006 5 6 0 -4.444202 -0.600769 2.767452 6 1 0 -6.666985 -0.454383 0.171679 7 1 0 -6.555486 -0.208235 2.676237 8 1 0 -4.373730 -0.394932 3.828981 9 1 0 -4.792025 -1.789945 -0.439379 10 8 0 -3.342649 -0.846542 0.665233 11 8 0 -4.320514 0.096454 -1.167057 12 8 0 -5.609923 1.221971 0.825690 13 1 0 -5.410991 1.549057 -0.067250 14 8 0 -6.164244 -2.133761 1.948327 15 1 0 -6.264622 -2.533213 2.826309 16 6 0 -1.956858 -0.273729 2.474901 17 8 0 -1.513911 -0.662962 3.672828 18 8 0 -1.231456 0.421813 1.781281 19 6 0 -2.082937 -1.745068 4.437955 20 1 0 -2.642938 -2.433842 3.803710 21 1 0 -1.235057 -2.255393 4.896862 22 1 0 -2.730464 -1.340969 5.219979 23 6 0 -2.874070 0.703776 -3.002714 24 6 0 -1.362309 -0.652463 -1.751284 25 6 0 -2.081375 -1.994454 -1.992113 26 6 0 -3.404399 -1.709744 -2.731074 27 6 0 -3.959417 -0.301258 -2.505973 28 1 0 -3.026781 0.870379 -4.074034 29 1 0 -2.296535 -2.427249 -1.006458 30 1 0 -3.139813 -1.731527 -3.799660 31 1 0 -4.857930 -0.186752 -3.119598 32 1 0 -1.798621 -0.206577 -0.855315 33 8 0 -1.547730 0.220291 -2.869008 34 8 0 0.008208 -0.722459 -1.460893 35 8 0 -1.386214 -2.918086 -2.806861 36 1 0 -0.626792 -3.257354 -2.288088 37 8 0 -4.413875 -2.666383 -2.459734 38 1 0 -4.061854 -3.532684 -2.724433 39 6 0 -3.007660 2.062463 -2.296267 40 8 0 -4.140212 2.670691 -2.644108 41 8 0 -2.174801 2.536038 -1.545003 42 6 0 1.931496 0.107307 -2.634757 43 6 0 2.698431 -0.513972 -0.394497 44 6 0 2.968391 -1.855851 -1.079889 45 6 0 1.809239 -2.280540 -2.017971 46 6 0 0.956852 -1.076351 -2.483417 47 1 0 2.790347 -0.226568 -3.230485 48 1 0 3.078441 -2.600776 -0.277704 49 1 0 2.282795 -2.709424 -2.910829 50 1 0 0.450632 -1.291915 -3.423963 51 1 0 1.865762 -0.621181 0.310376 52 8 0 2.368998 0.523779 -1.338852 53 8 0 3.858854 -0.120742 0.276327 54 8 0 4.138649 -1.778573 -1.876827 55 1 0 4.826180 -1.357799 -1.331444 56 8 0 0.948222 -3.234955 -1.395876 57 1 0 1.440201 -4.065534 -1.292295 58 6 0 1.327626 1.276939 -3.404385 59 8 0 1.190999 2.402423 -2.669512 60 8 0 1.041322 1.184097 -4.572686 61 6 0 0.717265 3.554956 -3.407855 62 1 0 1.348382 3.724136 -4.281678 63 1 0 -0.314743 3.394588 -3.724669 64 1 0 0.785413 4.392054 -2.713287 65 6 0 4.886765 0.056011 2.435005 66 6 0 6.175531 1.960228 1.839694 67 6 0 5.057104 2.543712 0.956135 68 6 0 3.685156 2.029959 1.433817 69 6 0 3.704988 0.496784 1.568585 70 1 0 4.725116 0.446315 3.452139 71 1 0 5.223011 2.188414 -0.066765 72 1 0 3.467345 2.459399 2.417377 73 1 0 2.773707 0.142884 2.025033 74 1 0 7.155768 2.173531 1.402019 75 8 0 6.118581 0.548121 1.921775 76 8 0 6.033162 2.580894 3.102637 77 1 0 6.836137 2.416125 3.622674 78 8 0 5.136747 3.950208 0.912173 79 1 0 5.243223 4.248950 1.832058 80 8 0 2.624345 2.455450 0.582475 81 1 0 2.834669 2.147865 -0.320713 82 6 0 4.939956 -1.468931 2.547357 83 8 0 6.170175 -1.916877 2.794392 84 8 0 3.947512 -2.166092 2.469774 85 6 0 6.295523 -3.344012 2.968392 86 1 0 5.980726 -3.865010 2.061043 87 1 0 7.352631 -3.517713 3.165084 88 1 0 5.683109 -3.679139 3.808796 89 6 0 -4.385955 3.973491 -2.063393 90 1 0 -3.593680 4.667918 -2.350913 91 1 0 -5.344260 4.292610 -2.469959 92 1 0 -4.430587 3.899323 -0.974103 93 19 0 -0.002959 1.874643 -0.051718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760674 0.0356402 0.0326425 Leave Link 202 at Thu Oct 23 18:59:41 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.0561246860 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= 93 NActive= 93 NUniq= 93 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 Oct 23 18:59:41 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 815 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 18:59:47 2014, MaxMem= 1048576000 cpu: 49.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 18:59:48 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" B after Tr= -0.000087 -0.000084 -0.000029 Rot= 1.000000 -0.000014 -0.000005 -0.000003 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 Oct 23 18:59:52 2014, MaxMem= 1048576000 cpu: 37.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10175218643 DIIS: error= 2.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10175218643 IErMin= 1 ErrMin= 2.70D-05 ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=2.25D-04 OVMax= 2.71D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.44D-06 CP: 1.00D+00 E= -3496.10175501063 Delta-E= -0.000002824201 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10175501063 IErMin= 2 ErrMin= 3.07D-06 ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-01 0.106D+01 Coeff: -0.621D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=2.89D-05 DE=-2.82D-06 OVMax= 4.17D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.01D-07 CP: 1.00D+00 1.07D+00 E= -3496.10175502517 Delta-E= -0.000000014546 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10175502517 IErMin= 2 ErrMin= 3.07D-06 ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.598D+00 0.447D+00 Coeff: -0.457D-01 0.598D+00 0.447D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=2.09D-05 DE=-1.45D-08 OVMax= 2.64D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.09D+00 5.22D-01 E= -3496.10175504945 Delta-E= -0.000000024274 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10175504945 IErMin= 4 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01 0.182D+00 0.252D+00 0.581D+00 Coeff: -0.157D-01 0.182D+00 0.252D+00 0.581D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=9.04D-06 DE=-2.43D-08 OVMax= 1.18D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.73D-08 CP: 1.00D+00 1.09D+00 5.75D-01 7.11D-01 E= -3496.10175505145 Delta-E= -0.000000001999 Rises=F Damp=F DIIS: error= 5.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10175505145 IErMin= 5 ErrMin= 5.83D-07 ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02 0.629D-01 0.122D+00 0.375D+00 0.446D+00 Coeff: -0.585D-02 0.629D-01 0.122D+00 0.375D+00 0.446D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=3.10D-06 DE=-2.00D-09 OVMax= 4.91D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.09D+00 5.87D-01 7.66D-01 5.94D-01 E= -3496.10175505152 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 8.81D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10175505152 IErMin= 6 ErrMin= 8.81D-08 ErrMax= 8.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 6.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03-0.378D-03 0.190D-01 0.904D-01 0.217D+00 0.674D+00 Coeff: -0.278D-03-0.378D-03 0.190D-01 0.904D-01 0.217D+00 0.674D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.43D-09 MaxDP=5.82D-07 DE=-7.46D-11 OVMax= 1.02D-06 SCF Done: E(RB3LYP) = -3496.10175505 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0075 KE= 3.470064154175D+03 PE=-2.672655408667D+04 EE= 1.048333205276D+04 Leave Link 502 at Thu Oct 23 19:04:16 2014, MaxMem= 1048576000 cpu: 2101.6 (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 Oct 23 19:04:17 2014, MaxMem= 1048576000 cpu: 7.2 (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 Oct 23 19:04:17 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 19:07:27 2014, MaxMem= 1048576000 cpu: 1516.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.88612237D-01-3.12189264D-01 1.75675320D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003691 0.000027456 -0.000019113 2 6 -0.000013074 0.000038651 0.000019488 3 6 -0.000014256 -0.000004190 -0.000009083 4 6 -0.000001766 -0.000002601 -0.000004715 5 6 -0.000002187 0.000006938 0.000002957 6 1 0.000001642 -0.000000615 -0.000003533 7 1 -0.000001071 0.000003480 -0.000003369 8 1 -0.000003693 0.000000102 -0.000003426 9 1 0.000005264 -0.000003988 -0.000002517 10 8 -0.000002914 0.000001282 0.000001461 11 8 0.000046257 -0.000033442 -0.000024737 12 8 0.000002411 -0.000001933 0.000003832 13 1 -0.000001368 -0.000003130 0.000001144 14 8 -0.000004833 0.000007376 -0.000001112 15 1 0.000002203 0.000000508 0.000000852 16 6 0.000018529 -0.000046572 0.000001730 17 8 -0.000020864 0.000021088 -0.000002789 18 8 -0.000005110 0.000024212 -0.000010414 19 6 0.000006674 -0.000006658 -0.000001966 20 1 -0.000000205 0.000006075 0.000003903 21 1 -0.000001257 -0.000001717 0.000001275 22 1 0.000003580 0.000005802 0.000002194 23 6 -0.000022228 0.000006013 -0.000001781 24 6 -0.000065076 -0.000002718 -0.000054279 25 6 -0.000037479 -0.000016235 0.000011282 26 6 0.000003016 -0.000008715 -0.000007684 27 6 -0.000009208 -0.000003044 -0.000001202 28 1 0.000000577 -0.000002643 0.000001108 29 1 -0.000000284 0.000005746 0.000001431 30 1 0.000007823 0.000001267 0.000005197 31 1 -0.000000181 0.000000149 -0.000002226 32 1 0.000043673 0.000014374 0.000007280 33 8 0.000015599 -0.000005283 0.000036730 34 8 0.000034066 -0.000015087 -0.000000112 35 8 0.000010139 0.000004224 -0.000002379 36 1 0.000005178 -0.000016444 -0.000009786 37 8 0.000011667 0.000005098 0.000012585 38 1 -0.000001951 -0.000002092 -0.000001146 39 6 0.000024139 0.000011576 -0.000001240 40 8 -0.000007143 -0.000008077 0.000002692 41 8 -0.000011187 -0.000003030 -0.000009533 42 6 0.000001106 0.000003064 0.000022582 43 6 -0.000002538 -0.000025355 0.000006410 44 6 -0.000011031 0.000009669 0.000002790 45 6 -0.000004149 -0.000009613 -0.000005202 46 6 -0.000010474 -0.000002457 0.000012930 47 1 0.000000256 -0.000003980 0.000001724 48 1 0.000003489 0.000002411 0.000003759 49 1 -0.000000777 0.000005010 0.000001022 50 1 0.000003862 -0.000007493 -0.000001755 51 1 -0.000007642 0.000003528 -0.000003774 52 8 0.000002370 -0.000000049 -0.000015626 53 8 0.000002434 0.000005680 0.000002142 54 8 0.000002393 0.000001039 0.000003264 55 1 0.000005207 -0.000003078 0.000001866 56 8 0.000000245 0.000012638 0.000014782 57 1 -0.000000382 0.000002898 -0.000001673 58 6 0.000017618 -0.000006196 -0.000008920 59 8 -0.000003619 0.000008280 0.000000809 60 8 -0.000008467 -0.000002503 0.000003583 61 6 0.000000530 -0.000004947 -0.000003480 62 1 0.000003711 -0.000002716 -0.000001853 63 1 0.000001028 -0.000002542 -0.000003253 64 1 0.000000093 -0.000001548 -0.000002027 65 6 -0.000003552 -0.000005053 -0.000005106 66 6 0.000002901 0.000004352 0.000005327 67 6 0.000003656 -0.000006577 -0.000000156 68 6 0.000002208 0.000005583 0.000016462 69 6 0.000011587 -0.000001117 0.000009771 70 1 -0.000006524 0.000001080 0.000001278 71 1 0.000000891 0.000001821 0.000001819 72 1 0.000001860 0.000003611 -0.000001223 73 1 -0.000001508 -0.000000139 0.000001848 74 1 -0.000002512 0.000001475 0.000001592 75 8 -0.000002232 -0.000003695 -0.000008486 76 8 -0.000001805 0.000005944 -0.000001052 77 1 0.000000520 0.000002347 0.000000255 78 8 0.000000518 0.000002540 -0.000002437 79 1 -0.000000807 0.000000173 0.000000288 80 8 -0.000002999 0.000001874 -0.000004357 81 1 -0.000012688 0.000002120 -0.000012331 82 6 0.000004591 0.000011978 0.000001473 83 8 -0.000007168 -0.000002967 0.000002760 84 8 -0.000005847 -0.000007746 0.000003196 85 6 0.000000377 0.000011006 0.000003073 86 1 -0.000001131 0.000001213 0.000003928 87 1 -0.000001362 0.000001755 0.000004275 88 1 -0.000001631 0.000001378 0.000004410 89 6 0.000003372 -0.000007359 -0.000008230 90 1 0.000000354 -0.000000357 -0.000002876 91 1 0.000000537 0.000000677 -0.000004324 92 1 0.000000111 -0.000001312 -0.000003201 93 19 0.000004231 -0.000009548 0.000022924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065076 RMS 0.000011227 Leave Link 716 at Thu Oct 23 19:07:27 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 0.000076358 RMS 0.000011839 Search for a local minimum. Step number 55 out of a maximum of 526 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11839D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.69D-07 DEPred=-1.62D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.48D-03 DXMaxT set to 3.57D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 ITU= 0 0 0 -1 0 0 -1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 ITU= 0 -1 1 0 1 1 0 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00057 0.00201 0.00227 0.00296 0.00430 Eigenvalues --- 0.00463 0.00510 0.00517 0.00556 0.00675 Eigenvalues --- 0.00703 0.00755 0.00927 0.00999 0.01106 Eigenvalues --- 0.01268 0.01304 0.01328 0.01416 0.01473 Eigenvalues --- 0.01491 0.01498 0.01510 0.01523 0.01568 Eigenvalues --- 0.01598 0.01634 0.01693 0.01708 0.01722 Eigenvalues --- 0.01858 0.01976 0.02062 0.02172 0.02220 Eigenvalues --- 0.02258 0.02350 0.02554 0.02755 0.03014 Eigenvalues --- 0.03212 0.03324 0.03404 0.03535 0.03684 Eigenvalues --- 0.03786 0.03948 0.04115 0.04354 0.04397 Eigenvalues --- 0.04479 0.04525 0.04590 0.04604 0.04684 Eigenvalues --- 0.04733 0.04841 0.04914 0.04943 0.05041 Eigenvalues --- 0.05078 0.05136 0.05277 0.05344 0.05389 Eigenvalues --- 0.05542 0.05574 0.05683 0.05702 0.05739 Eigenvalues --- 0.05850 0.05986 0.06238 0.06315 0.06471 Eigenvalues --- 0.06481 0.06555 0.06721 0.06838 0.06964 Eigenvalues --- 0.07059 0.07084 0.07143 0.07229 0.07265 Eigenvalues --- 0.07331 0.07534 0.07589 0.07688 0.07785 Eigenvalues --- 0.07991 0.08197 0.08435 0.08734 0.09193 Eigenvalues --- 0.09787 0.09893 0.09973 0.10242 0.10313 Eigenvalues --- 0.10334 0.10349 0.10415 0.10691 0.10784 Eigenvalues --- 0.10794 0.10796 0.10834 0.11214 0.11740 Eigenvalues --- 0.12119 0.12518 0.13208 0.14256 0.14555 Eigenvalues --- 0.14886 0.15204 0.15677 0.15787 0.15875 Eigenvalues --- 0.15916 0.15971 0.15972 0.15996 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16016 0.16020 0.16036 0.16077 0.16111 Eigenvalues --- 0.16157 0.16218 0.16373 0.16993 0.17372 Eigenvalues --- 0.17433 0.17476 0.18209 0.18576 0.18728 Eigenvalues --- 0.19077 0.19391 0.19592 0.19798 0.19965 Eigenvalues --- 0.20349 0.20621 0.20639 0.21405 0.21600 Eigenvalues --- 0.21888 0.23099 0.23612 0.23868 0.24247 Eigenvalues --- 0.24463 0.24721 0.24859 0.25004 0.25007 Eigenvalues --- 0.25033 0.25094 0.25118 0.25377 0.25553 Eigenvalues --- 0.25584 0.25886 0.26060 0.26215 0.26412 Eigenvalues --- 0.26516 0.26646 0.26867 0.27201 0.27485 Eigenvalues --- 0.27712 0.27801 0.28986 0.29378 0.29858 Eigenvalues --- 0.30187 0.30621 0.30880 0.31155 0.31247 Eigenvalues --- 0.31298 0.31461 0.31526 0.31597 0.31639 Eigenvalues --- 0.31707 0.31733 0.31747 0.31858 0.31926 Eigenvalues --- 0.31949 0.31960 0.32017 0.32103 0.32229 Eigenvalues --- 0.32795 0.33428 0.33550 0.33758 0.33988 Eigenvalues --- 0.34118 0.34225 0.34233 0.34239 0.34242 Eigenvalues --- 0.34259 0.34340 0.34440 0.34459 0.34468 Eigenvalues --- 0.34833 0.37789 0.38044 0.38969 0.39587 Eigenvalues --- 0.39811 0.40749 0.40913 0.41908 0.41965 Eigenvalues --- 0.42409 0.42835 0.43050 0.43067 0.43312 Eigenvalues --- 0.43511 0.43694 0.44120 0.44265 0.44430 Eigenvalues --- 0.44587 0.44928 0.45198 0.45633 0.45840 Eigenvalues --- 0.46657 0.48044 0.49339 0.50928 0.51868 Eigenvalues --- 0.52625 0.53344 0.54059 0.55419 0.56511 Eigenvalues --- 0.57543 0.57757 0.57955 0.58002 0.58077 Eigenvalues --- 0.58123 0.58176 0.60598 0.64316 0.69967 Eigenvalues --- 0.79439 0.88135 0.96068 0.97397 0.98802 Eigenvalues --- 0.99847 2.52696 5.14528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-6.35528379D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.15D-06 SmlDif= 1.00D-05 RMS Error= 0.1624329745D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.03462 0.16549 -0.28431 -0.00298 0.08718 Iteration 1 RMS(Cart)= 0.00025985 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 ITry= 1 IFail=0 DXMaxC= 1.76D-03 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 2.53438 0.00001 0.00001 0.00000 0.00001 2.53439 R2 2.56807 -0.00003 -0.00001 -0.00001 -0.00002 2.56804 R3 2.84087 0.00000 0.00000 0.00000 0.00000 2.84088 R4 2.90480 0.00000 -0.00001 0.00003 0.00003 2.90483 R5 2.05751 0.00000 0.00001 -0.00001 0.00000 2.05751 R6 2.74038 -0.00002 0.00000 -0.00003 -0.00003 2.74035 R7 2.65348 -0.00003 -0.00002 0.00003 0.00002 2.65350 R8 2.89081 0.00000 0.00001 -0.00001 -0.00001 2.89080 R9 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 R10 2.67040 -0.00001 0.00000 -0.00001 -0.00001 2.67039 R11 2.85312 0.00002 -0.00001 0.00002 0.00000 2.85313 R12 2.07371 0.00000 0.00001 0.00000 0.00000 2.07371 R13 2.70184 0.00000 -0.00001 -0.00002 -0.00003 2.70181 R14 2.04770 0.00000 0.00001 0.00000 0.00000 2.04770 R15 2.72623 -0.00003 0.00000 -0.00002 -0.00002 2.72621 R16 1.83596 0.00000 0.00000 0.00000 0.00000 1.83595 R17 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 R18 2.52314 0.00000 -0.00001 -0.00003 -0.00004 2.52310 R19 2.30755 0.00002 0.00000 0.00001 0.00000 2.30756 R20 2.72551 0.00000 0.00000 0.00001 0.00001 2.72552 R21 2.06169 0.00000 0.00000 -0.00001 -0.00001 2.06168 R22 2.06139 0.00000 0.00000 0.00000 0.00001 2.06139 R23 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R24 2.94872 -0.00002 0.00004 -0.00007 -0.00003 2.94869 R25 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R26 2.67969 0.00002 0.00001 0.00001 0.00002 2.67971 R27 2.90486 0.00000 -0.00002 -0.00001 -0.00003 2.90483 R28 2.91287 0.00001 -0.00002 0.00002 0.00000 2.91287 R29 2.06313 0.00001 -0.00001 -0.00001 -0.00002 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0.00005 -0.60911 D97 -2.60338 0.00001 0.00017 -0.00008 0.00009 -2.60329 D98 -0.62076 0.00000 0.00015 -0.00006 0.00009 -0.62068 D99 1.47404 0.00001 0.00015 -0.00003 0.00012 1.47417 D100 1.24891 0.00000 0.00006 0.00010 0.00016 1.24907 D101 -2.94860 0.00000 0.00002 0.00008 0.00010 -2.94850 D102 -0.88044 0.00000 0.00006 0.00008 0.00014 -0.88030 D103 -1.08029 0.00003 -0.00026 0.00039 0.00013 -1.08016 D104 1.03377 -0.00001 -0.00012 0.00017 0.00005 1.03382 D105 3.08130 0.00001 -0.00017 0.00023 0.00006 3.08135 D106 -3.06730 0.00003 -0.00022 0.00038 0.00016 -3.06715 D107 -0.95324 -0.00001 -0.00008 0.00016 0.00007 -0.95317 D108 1.09429 0.00001 -0.00013 0.00022 0.00008 1.09437 D109 1.15865 0.00002 -0.00023 0.00033 0.00010 1.15875 D110 -3.01047 -0.00002 -0.00009 0.00011 0.00002 -3.01045 D111 -0.96295 0.00000 -0.00014 0.00017 0.00003 -0.96292 D112 -1.01992 0.00000 -0.00008 -0.00017 -0.00025 -1.02017 D113 3.01483 0.00000 -0.00013 -0.00009 -0.00022 3.01461 D114 1.02117 0.00000 -0.00011 -0.00014 -0.00026 1.02091 D115 2.09008 -0.00003 -0.00004 -0.00017 -0.00021 2.08988 D116 -2.18441 -0.00003 -0.00002 -0.00018 -0.00020 -2.18462 D117 -0.03166 -0.00003 -0.00004 -0.00022 -0.00026 -0.03192 D118 -3.12752 -0.00001 -0.00008 0.00002 -0.00006 -3.12758 D119 -0.01583 0.00000 0.00004 0.00001 0.00005 -0.01578 D120 1.05621 0.00000 -0.00003 -0.00009 -0.00012 1.05609 D121 3.13964 0.00000 -0.00002 -0.00008 -0.00010 3.13954 D122 -1.05591 0.00000 -0.00002 -0.00008 -0.00011 -1.05602 D123 2.91469 -0.00001 0.00000 -0.00008 -0.00008 2.91461 D124 0.86307 0.00000 -0.00001 0.00001 0.00000 0.86307 D125 -1.25034 0.00000 -0.00002 0.00000 -0.00002 -1.25036 D126 0.82512 -0.00002 0.00002 -0.00008 -0.00006 0.82506 D127 -1.22650 0.00000 0.00000 0.00001 0.00001 -1.22649 D128 2.94328 -0.00001 0.00000 0.00000 0.00000 2.94327 D129 -1.33355 -0.00002 0.00000 -0.00008 -0.00009 -1.33363 D130 2.89802 0.00000 -0.00001 0.00001 -0.00001 2.89801 D131 0.78461 -0.00001 -0.00002 -0.00001 -0.00002 0.78458 D132 0.73906 0.00000 0.00006 0.00003 0.00009 0.73915 D133 -1.33310 0.00000 0.00009 0.00003 0.00012 -1.33297 D134 2.91869 0.00000 0.00007 0.00004 0.00011 2.91881 D135 2.01936 0.00000 0.00010 0.00017 0.00026 2.01962 D136 -1.15441 0.00000 0.00017 0.00009 0.00026 -1.15415 D137 -2.20092 0.00000 0.00007 0.00016 0.00024 -2.20069 D138 0.90850 0.00000 0.00015 0.00008 0.00023 0.90873 D139 -0.12341 0.00000 0.00008 0.00016 0.00024 -0.12317 D140 2.98602 0.00001 0.00016 0.00008 0.00023 2.98625 D141 1.17864 0.00000 -0.00006 -0.00003 -0.00008 1.17855 D142 -0.90910 0.00000 -0.00007 -0.00001 -0.00008 -0.90918 D143 -3.02226 0.00000 -0.00007 0.00002 -0.00005 -3.02231 D144 -0.92807 0.00000 -0.00002 -0.00003 -0.00005 -0.92811 D145 -3.01581 0.00000 -0.00003 -0.00002 -0.00004 -3.01585 D146 1.15422 0.00000 -0.00003 0.00001 -0.00002 1.15421 D147 -2.99869 0.00001 -0.00002 0.00005 0.00002 -2.99867 D148 1.19675 0.00001 -0.00003 0.00007 0.00003 1.19678 D149 -0.91640 0.00001 -0.00004 0.00009 0.00006 -0.91635 D150 0.33524 0.00000 -0.00007 -0.00003 -0.00009 0.33514 D151 -1.78244 0.00000 -0.00006 -0.00005 -0.00011 -1.78255 D152 2.41418 0.00001 -0.00005 -0.00009 -0.00014 2.41404 D153 -2.45455 0.00000 0.00001 -0.00008 -0.00007 -2.45462 D154 -0.35772 0.00001 0.00005 -0.00003 0.00002 -0.35771 D155 1.70733 0.00000 0.00000 -0.00003 -0.00003 1.70730 D156 0.39678 0.00000 0.00008 0.00009 0.00017 0.39696 D157 2.43747 0.00000 0.00006 0.00010 0.00016 2.43763 D158 -1.73924 0.00001 0.00007 0.00020 0.00027 -1.73897 D159 2.45625 0.00000 0.00008 0.00004 0.00013 2.45637 D160 -1.78626 0.00000 0.00006 0.00006 0.00011 -1.78614 D161 0.32023 0.00000 0.00007 0.00015 0.00023 0.32045 D162 -1.72070 0.00000 0.00009 0.00005 0.00014 -1.72056 D163 0.31998 0.00000 0.00006 0.00006 0.00013 0.32011 D164 2.42646 0.00000 0.00008 0.00016 0.00024 2.42671 D165 0.82640 0.00000 0.00015 0.00013 0.00028 0.82668 D166 2.96396 0.00000 0.00015 0.00015 0.00030 2.96426 D167 -1.23601 0.00000 0.00015 0.00017 0.00033 -1.23568 D168 -1.41578 0.00001 -0.00007 -0.00006 -0.00013 -1.41591 D169 0.60540 0.00000 -0.00008 -0.00007 -0.00016 0.60524 D170 2.71839 0.00000 -0.00006 -0.00005 -0.00011 2.71828 D171 2.83953 0.00001 -0.00005 -0.00009 -0.00015 2.83938 D172 -1.42248 0.00000 -0.00007 -0.00011 -0.00017 -1.42265 D173 0.69051 0.00000 -0.00005 -0.00008 -0.00013 0.69038 D174 0.75078 0.00000 -0.00007 -0.00012 -0.00020 0.75058 D175 2.77196 -0.00001 -0.00008 -0.00014 -0.00022 2.77173 D176 -1.39824 -0.00001 -0.00006 -0.00012 -0.00018 -1.39842 D177 -1.19377 -0.00001 0.00008 0.00001 0.00009 -1.19368 D178 2.91614 0.00000 0.00008 0.00008 0.00016 2.91630 D179 0.86490 0.00000 0.00009 0.00009 0.00018 0.86508 D180 2.53154 0.00001 -0.00008 -0.00013 -0.00021 2.53133 D181 -1.65006 0.00001 -0.00008 -0.00013 -0.00021 -1.65027 D182 0.46854 0.00001 -0.00008 -0.00012 -0.00021 0.46834 D183 3.06124 0.00000 0.00005 -0.00020 -0.00015 3.06108 D184 -0.04709 -0.00001 -0.00003 -0.00012 -0.00015 -0.04724 D185 -0.93262 0.00000 -0.00046 0.00047 0.00001 -0.93261 D186 1.17763 0.00000 -0.00047 0.00048 0.00001 1.17764 D187 -3.01850 0.00000 -0.00044 0.00045 0.00001 -3.01848 D188 -3.04893 0.00000 -0.00004 0.00003 -0.00001 -3.04894 D189 1.13038 0.00000 -0.00004 0.00005 0.00001 1.13039 D190 -0.98692 0.00000 -0.00003 0.00002 -0.00001 -0.98693 D191 1.13076 0.00000 -0.00003 0.00002 -0.00001 1.13075 D192 -0.97311 0.00000 -0.00002 0.00003 0.00001 -0.97310 D193 -3.09042 0.00000 -0.00001 0.00001 -0.00001 -3.09042 D194 -1.01190 0.00000 -0.00001 0.00003 0.00002 -1.01188 D195 -3.11577 0.00000 -0.00001 0.00005 0.00004 -3.11573 D196 1.05011 0.00000 0.00000 0.00002 0.00002 1.05013 D197 1.03512 0.00000 0.00004 0.00001 0.00005 1.03517 D198 -1.04947 0.00000 0.00005 0.00001 0.00005 -1.04942 D199 -3.09669 0.00000 0.00007 0.00000 0.00007 -3.09662 D200 2.69516 0.00000 0.00025 0.00004 0.00029 2.69545 D201 -0.49465 0.00000 0.00026 0.00002 0.00028 -0.49437 D202 -1.54006 0.00000 0.00029 0.00003 0.00032 -1.53974 D203 1.55331 0.00000 0.00029 0.00001 0.00030 1.55362 D204 0.53792 0.00000 0.00026 0.00005 0.00030 0.53822 D205 -2.65189 0.00000 0.00026 0.00003 0.00029 -2.65161 D206 2.96544 0.00000 -0.00004 0.00003 -0.00001 2.96543 D207 0.90661 0.00000 -0.00005 0.00002 -0.00003 0.90659 D208 -1.12155 0.00000 -0.00004 0.00003 -0.00001 -1.12156 D209 0.93280 0.00000 -0.00004 0.00003 0.00000 0.93280 D210 -1.12603 0.00000 -0.00004 0.00002 -0.00002 -1.12605 D211 3.12900 0.00000 -0.00004 0.00003 -0.00001 3.12899 D212 -1.21652 0.00000 -0.00005 0.00004 -0.00001 -1.21653 D213 3.00784 0.00000 -0.00006 0.00003 -0.00003 3.00781 D214 0.97968 0.00000 -0.00005 0.00004 -0.00001 0.97967 D215 -1.01883 0.00000 -0.00001 -0.00004 -0.00005 -1.01887 D216 -3.10938 0.00000 0.00000 -0.00003 -0.00004 -3.10942 D217 1.06441 0.00000 0.00001 -0.00005 -0.00004 1.06437 D218 -2.90012 0.00000 0.00003 0.00003 0.00005 -2.90007 D219 -0.80908 0.00000 0.00002 0.00003 0.00005 -0.80902 D220 1.23371 0.00000 0.00002 0.00005 0.00007 1.23378 D221 -0.88769 0.00000 0.00005 0.00000 0.00005 -0.88764 D222 1.18613 0.00000 0.00008 -0.00001 0.00007 1.18620 D223 -3.05934 0.00000 0.00007 -0.00001 0.00006 -3.05928 D224 1.16245 0.00000 0.00005 0.00001 0.00006 1.16251 D225 -3.04692 0.00000 0.00008 0.00000 0.00008 -3.04684 D226 -1.00920 0.00000 0.00007 0.00000 0.00007 -1.00914 D227 -3.06057 0.00000 0.00005 0.00000 0.00005 -3.06052 D228 -0.98676 0.00000 0.00007 0.00000 0.00007 -0.98669 D229 1.05096 0.00000 0.00007 -0.00001 0.00006 1.05102 D230 -0.82871 0.00000 -0.00001 0.00005 0.00004 -0.82867 D231 1.33689 0.00000 0.00000 0.00005 0.00005 1.33694 D232 -2.86777 0.00000 0.00000 0.00005 0.00005 -2.86771 D233 -1.15852 0.00001 -0.00003 0.00000 -0.00003 -1.15854 D234 0.91469 0.00000 -0.00003 -0.00003 -0.00005 0.91464 D235 3.01946 0.00000 -0.00004 0.00000 -0.00004 3.01942 D236 3.04428 0.00001 -0.00004 0.00002 -0.00002 3.04426 D237 -1.16570 0.00000 -0.00004 -0.00001 -0.00005 -1.16574 D238 0.93908 0.00000 -0.00005 0.00001 -0.00003 0.93904 D239 1.02465 0.00001 -0.00005 0.00002 -0.00003 1.02462 D240 3.09786 0.00000 -0.00004 -0.00001 -0.00005 3.09780 D241 -1.08056 0.00000 -0.00005 0.00001 -0.00004 -1.08060 D242 0.98863 0.00000 -0.00002 0.00008 0.00005 0.98868 D243 -1.17619 0.00000 -0.00002 0.00007 0.00005 -1.17615 D244 3.05963 0.00000 -0.00004 0.00006 0.00003 3.05966 D245 3.09958 0.00000 0.00001 0.00000 0.00002 3.09960 D246 0.00756 0.00000 0.00001 0.00002 0.00003 0.00759 D247 1.06347 0.00000 -0.00002 0.00001 0.00000 1.06346 D248 -3.13489 0.00000 -0.00002 0.00001 -0.00001 -3.13490 D249 -1.04612 0.00000 -0.00002 0.00001 -0.00001 -1.04613 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001760 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-6.782687D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3411 -DE/DX = 0.0 ! ! R2 R(1,10) 1.359 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5033 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4501 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4042 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0993 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4131 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5098 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4298 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0836 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4427 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9715 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9698 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3352 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2211 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4423 -DE/DX = 0.0 ! ! R21 R(19,20) 1.091 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0908 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0928 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5604 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0949 -DE/DX = 0.0 ! ! R26 R(23,33) 1.418 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5372 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5414 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0918 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4302 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4027 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5419 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0978 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4143 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5305 -DE/DX = 0.0 ! ! R36 R(26,30) 1.1011 -DE/DX = 0.0 ! ! R37 R(26,37) 1.417 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0941 -DE/DX = 0.0 ! ! R39 R(32,93) 2.8639 -DE/DX = 0.0 ! ! R40 R(34,46) 1.439 -DE/DX = 0.0 ! ! R41 R(35,36) 0.9803 -DE/DX = 0.0 ! ! R42 R(37,38) 0.9718 -DE/DX = 0.0 ! ! R43 R(39,40) 1.3318 -DE/DX = 0.0 ! ! R44 R(39,41) 1.2175 -DE/DX = 0.0 ! ! R45 R(40,89) 1.4474 -DE/DX = 0.0 ! ! R46 R(42,46) 1.5407 -DE/DX = 0.0 ! ! R47 R(42,47) 1.0973 -DE/DX = 0.0 ! ! R48 R(42,52) 1.4298 -DE/DX = 0.0 ! ! R49 R(42,58) 1.5248 -DE/DX = 0.0 ! ! R50 R(43,44) 1.5308 -DE/DX = 0.0 ! ! R51 R(43,51) 1.0962 -DE/DX = 0.0 ! ! R52 R(43,52) 1.4413 -DE/DX = 0.0 ! ! R53 R(43,53) 1.3969 -DE/DX = 0.0 ! ! R54 R(44,45) 1.5505 -DE/DX = 0.0 ! ! R55 R(44,48) 1.1002 -DE/DX = 0.0 ! ! R56 R(44,54) 1.418 -DE/DX = 0.0 ! ! R57 R(45,46) 1.547 -DE/DX = 0.0 ! ! R58 R(45,49) 1.0979 -DE/DX = 0.0 ! ! R59 R(45,56) 1.428 -DE/DX = 0.0 ! ! R60 R(46,50) 1.0897 -DE/DX = 0.0 ! ! R61 R(53,69) 1.4405 -DE/DX = 0.0 ! ! R62 R(54,55) 0.9732 -DE/DX = 0.0 ! ! R63 R(56,57) 0.9709 -DE/DX = 0.0 ! ! R64 R(58,59) 1.3511 -DE/DX = 0.0 ! ! R65 R(58,60) 1.2064 -DE/DX = 0.0 ! ! R66 R(59,61) 1.4484 -DE/DX = 0.0 ! ! R67 R(61,62) 1.0911 -DE/DX = 0.0 ! ! R68 R(61,63) 1.0914 -DE/DX = 0.0 ! ! R69 R(61,64) 1.0899 -DE/DX = 0.0 ! ! R70 R(65,69) 1.5302 -DE/DX = 0.0 ! ! R71 R(65,70) 1.1014 -DE/DX = 0.0 ! ! R72 R(65,75) 1.4223 -DE/DX = 0.0 ! ! R73 R(65,82) 1.53 -DE/DX = 0.0 ! ! R74 R(66,67) 1.5401 -DE/DX = 0.0 ! ! R75 R(66,74) 1.0945 -DE/DX = 0.0 ! ! R76 R(66,75) 1.4156 -DE/DX = 0.0 ! ! R77 R(66,76) 1.4144 -DE/DX = 0.0 ! ! R78 R(67,68) 1.5409 -DE/DX = 0.0 ! ! R79 R(67,71) 1.0955 -DE/DX = 0.0 ! ! R80 R(67,78) 1.4094 -DE/DX = 0.0 ! ! R81 R(68,69) 1.5392 -DE/DX = 0.0 ! ! R82 R(68,72) 1.0951 -DE/DX = 0.0 ! ! R83 R(68,80) 1.4252 -DE/DX = 0.0 ! ! R84 R(69,73) 1.0958 -DE/DX = 0.0 ! ! R85 R(76,77) 0.9707 -DE/DX = 0.0 ! ! R86 R(78,79) 0.973 -DE/DX = 0.0 ! ! R87 R(80,81) 0.977 -DE/DX = 0.0 ! ! R88 R(82,83) 1.3323 -DE/DX = 0.0 ! ! R89 R(82,84) 1.2153 -DE/DX = 0.0 ! ! R90 R(83,85) 1.4432 -DE/DX = 0.0 ! ! R91 R(85,86) 1.0926 -DE/DX = 0.0 ! ! R92 R(85,87) 1.0892 -DE/DX = 0.0 ! ! R93 R(85,88) 1.0925 -DE/DX = 0.0 ! ! R94 R(89,90) 1.0921 -DE/DX = 0.0 ! ! R95 R(89,91) 1.0888 -DE/DX = 0.0 ! ! R96 R(89,92) 1.0927 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.1787 -DE/DX = 0.0 ! ! A2 A(5,1,16) 125.1378 -DE/DX = 0.0 ! ! A3 A(10,1,16) 110.2867 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.8309 -DE/DX = 0.0 ! ! A5 A(3,2,10) 112.965 -DE/DX = 0.0 ! ! A6 A(3,2,11) 106.7537 -DE/DX = 0.0 ! ! A7 A(9,2,10) 106.9852 -DE/DX = 0.0 ! ! A8 A(9,2,11) 112.1574 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.0822 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 110.8901 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.0491 -DE/DX = 0.0 ! ! A12 A(2,3,12) 111.244 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.5881 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.3486 -DE/DX = 0.0 ! ! A15 A(6,3,12) 111.7246 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.2504 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.8327 -DE/DX = 0.0 ! ! A18 A(3,4,14) 105.5886 -DE/DX = 0.0 ! ! A19 A(5,4,7) 110.0533 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.5534 -DE/DX = 0.0 ! ! A21 A(7,4,14) 111.346 -DE/DX = 0.0 ! ! A22 A(1,5,4) 119.2071 -DE/DX = 0.0 ! ! A23 A(1,5,8) 120.4142 -DE/DX = 0.0 ! ! A24 A(4,5,8) 120.2507 -DE/DX = 0.0 ! ! A25 A(1,10,2) 120.9837 -DE/DX = 0.0 ! ! A26 A(2,11,27) 125.3933 -DE/DX = 0.0001 ! ! A27 A(3,12,13) 105.6903 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.5544 -DE/DX = 0.0 ! ! A29 A(1,16,17) 120.9777 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.3802 -DE/DX = 0.0 ! ! A31 A(17,16,18) 118.5942 -DE/DX = 0.0 ! ! A32 A(16,17,19) 124.3187 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.5785 -DE/DX = 0.0 ! ! A34 A(17,19,21) 105.5166 -DE/DX = 0.0 ! ! A35 A(17,19,22) 109.632 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.3763 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.2022 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.4216 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.2088 -DE/DX = 0.0 ! ! A40 A(27,23,33) 113.6384 -DE/DX = 0.0 ! ! A41 A(27,23,39) 111.2568 -DE/DX = 0.0 ! ! A42 A(28,23,33) 105.938 -DE/DX = 0.0 ! ! A43 A(28,23,39) 107.6415 -DE/DX = 0.0 ! ! A44 A(33,23,39) 109.8352 -DE/DX = 0.0 ! ! A45 A(25,24,32) 107.2989 -DE/DX = 0.0 ! ! A46 A(25,24,33) 110.408 -DE/DX = 0.0 ! ! A47 A(25,24,34) 116.4037 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.8971 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.943 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.5979 -DE/DX = 0.0 ! ! A51 A(24,25,26) 108.324 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.1208 -DE/DX = 0.0 ! ! A53 A(24,25,35) 115.4227 -DE/DX = 0.0 ! ! A54 A(26,25,29) 109.5678 -DE/DX = 0.0 ! ! A55 A(26,25,35) 105.4414 -DE/DX = 0.0 ! ! A56 A(29,25,35) 110.8617 -DE/DX = 0.0 ! ! A57 A(25,26,27) 114.2417 -DE/DX = 0.0 ! ! A58 A(25,26,30) 104.7896 -DE/DX = 0.0 ! ! A59 A(25,26,37) 113.2564 -DE/DX = 0.0 ! ! A60 A(27,26,30) 104.3639 -DE/DX = 0.0 ! ! A61 A(27,26,37) 109.5593 -DE/DX = 0.0 ! ! A62 A(30,26,37) 110.1012 -DE/DX = 0.0 ! ! A63 A(11,27,23) 106.9769 -DE/DX = -0.0001 ! ! A64 A(11,27,26) 118.7481 -DE/DX = 0.0 ! ! A65 A(11,27,31) 106.6259 -DE/DX = 0.0 ! ! A66 A(23,27,26) 107.0782 -DE/DX = 0.0 ! ! A67 A(23,27,31) 108.9824 -DE/DX = 0.0 ! ! A68 A(26,27,31) 108.1581 -DE/DX = 0.0 ! ! A69 A(24,32,93) 106.0514 -DE/DX = 0.0001 ! ! A70 A(23,33,24) 113.7673 -DE/DX = 0.0 ! ! A71 A(24,34,46) 120.616 -DE/DX = 0.0001 ! ! A72 A(25,35,36) 107.5744 -DE/DX = 0.0 ! ! A73 A(26,37,38) 106.954 -DE/DX = 0.0 ! ! A74 A(23,39,40) 110.9495 -DE/DX = 0.0 ! ! A75 A(23,39,41) 124.6062 -DE/DX = 0.0 ! ! A76 A(40,39,41) 124.4204 -DE/DX = 0.0 ! ! A77 A(39,40,89) 116.7873 -DE/DX = 0.0 ! ! A78 A(46,42,47) 108.343 -DE/DX = 0.0 ! ! A79 A(46,42,52) 109.1667 -DE/DX = 0.0 ! ! A80 A(46,42,58) 112.8519 -DE/DX = 0.0 ! ! A81 A(47,42,52) 109.9509 -DE/DX = 0.0 ! ! A82 A(47,42,58) 105.6257 -DE/DX = 0.0 ! ! A83 A(52,42,58) 110.8075 -DE/DX = 0.0 ! ! A84 A(44,43,51) 109.6411 -DE/DX = 0.0 ! ! A85 A(44,43,52) 112.2169 -DE/DX = 0.0 ! ! A86 A(44,43,53) 108.3783 -DE/DX = 0.0 ! ! A87 A(51,43,52) 108.5489 -DE/DX = 0.0 ! ! A88 A(51,43,53) 110.4722 -DE/DX = 0.0 ! ! A89 A(52,43,53) 107.5688 -DE/DX = 0.0 ! ! A90 A(43,44,45) 112.2815 -DE/DX = 0.0 ! ! A91 A(43,44,48) 106.5408 -DE/DX = 0.0 ! ! A92 A(43,44,54) 110.4519 -DE/DX = 0.0 ! ! A93 A(45,44,48) 109.2963 -DE/DX = 0.0 ! ! A94 A(45,44,54) 106.9714 -DE/DX = 0.0 ! ! A95 A(48,44,54) 111.354 -DE/DX = 0.0 ! ! A96 A(44,45,46) 112.3799 -DE/DX = 0.0 ! ! A97 A(44,45,49) 106.0553 -DE/DX = 0.0 ! ! A98 A(44,45,56) 111.7316 -DE/DX = 0.0 ! ! A99 A(46,45,49) 107.2805 -DE/DX = 0.0 ! ! A100 A(46,45,56) 108.6078 -DE/DX = 0.0 ! ! A101 A(49,45,56) 110.6867 -DE/DX = 0.0 ! ! A102 A(34,46,42) 107.3307 -DE/DX = 0.0 ! ! A103 A(34,46,45) 109.93 -DE/DX = 0.0 ! ! A104 A(34,46,50) 110.8384 -DE/DX = 0.0 ! ! A105 A(42,46,45) 106.2006 -DE/DX = 0.0 ! ! A106 A(42,46,50) 111.166 -DE/DX = 0.0 ! ! A107 A(45,46,50) 111.2032 -DE/DX = 0.0 ! ! A108 A(42,52,43) 117.0062 -DE/DX = 0.0 ! ! A109 A(43,53,69) 117.5661 -DE/DX = 0.0 ! ! A110 A(44,54,55) 106.9563 -DE/DX = 0.0 ! ! A111 A(45,56,57) 108.2223 -DE/DX = 0.0 ! ! A112 A(42,58,59) 113.8599 -DE/DX = 0.0 ! ! A113 A(42,58,60) 121.583 -DE/DX = 0.0 ! ! A114 A(59,58,60) 124.5291 -DE/DX = 0.0 ! ! A115 A(58,59,61) 114.7502 -DE/DX = 0.0 ! ! A116 A(59,61,62) 110.0258 -DE/DX = 0.0 ! ! A117 A(59,61,63) 109.8969 -DE/DX = 0.0 ! ! A118 A(59,61,64) 105.4177 -DE/DX = 0.0 ! ! A119 A(62,61,63) 109.7098 -DE/DX = 0.0 ! ! A120 A(62,61,64) 110.8012 -DE/DX = 0.0 ! ! A121 A(63,61,64) 110.9152 -DE/DX = 0.0 ! ! A122 A(69,65,70) 107.907 -DE/DX = 0.0 ! ! A123 A(69,65,75) 111.4006 -DE/DX = 0.0 ! ! A124 A(69,65,82) 110.8254 -DE/DX = 0.0 ! ! A125 A(70,65,75) 109.7395 -DE/DX = 0.0 ! ! A126 A(70,65,82) 106.8875 -DE/DX = 0.0 ! ! A127 A(75,65,82) 109.9524 -DE/DX = 0.0 ! ! A128 A(67,66,74) 110.3121 -DE/DX = 0.0 ! ! A129 A(67,66,75) 112.455 -DE/DX = 0.0 ! ! A130 A(67,66,76) 105.8378 -DE/DX = 0.0 ! ! A131 A(74,66,75) 104.6917 -DE/DX = 0.0 ! ! A132 A(74,66,76) 111.2044 -DE/DX = 0.0 ! ! A133 A(75,66,76) 112.4517 -DE/DX = 0.0 ! ! A134 A(66,67,68) 110.0236 -DE/DX = 0.0 ! ! A135 A(66,67,71) 107.6275 -DE/DX = 0.0 ! ! A136 A(66,67,78) 110.7887 -DE/DX = 0.0 ! ! A137 A(68,67,71) 108.4313 -DE/DX = 0.0 ! ! A138 A(68,67,78) 113.1224 -DE/DX = 0.0 ! ! A139 A(71,67,78) 106.6169 -DE/DX = 0.0 ! ! A140 A(67,68,69) 110.3512 -DE/DX = 0.0 ! ! A141 A(67,68,72) 108.9516 -DE/DX = 0.0 ! ! A142 A(67,68,80) 112.2098 -DE/DX = 0.0 ! ! A143 A(69,68,72) 108.3325 -DE/DX = 0.0 ! ! A144 A(69,68,80) 111.0555 -DE/DX = 0.0 ! ! A145 A(72,68,80) 105.7471 -DE/DX = 0.0 ! ! A146 A(53,69,65) 107.5761 -DE/DX = 0.0 ! ! A147 A(53,69,68) 110.4778 -DE/DX = 0.0 ! ! A148 A(53,69,73) 109.0261 -DE/DX = 0.0 ! ! A149 A(65,69,68) 110.2698 -DE/DX = 0.0 ! ! A150 A(65,69,73) 109.1144 -DE/DX = 0.0 ! ! A151 A(68,69,73) 110.3162 -DE/DX = 0.0 ! ! A152 A(65,75,66) 113.6342 -DE/DX = 0.0 ! ! A153 A(66,76,77) 108.6992 -DE/DX = 0.0 ! ! A154 A(67,78,79) 106.4441 -DE/DX = 0.0 ! ! A155 A(68,80,81) 107.3368 -DE/DX = 0.0 ! ! A156 A(65,82,83) 112.3842 -DE/DX = 0.0 ! ! A157 A(65,82,84) 122.5932 -DE/DX = 0.0 ! ! A158 A(83,82,84) 124.9592 -DE/DX = 0.0 ! ! A159 A(82,83,85) 115.7874 -DE/DX = 0.0 ! ! A160 A(83,85,86) 110.2666 -DE/DX = 0.0 ! ! A161 A(83,85,87) 105.2943 -DE/DX = 0.0 ! ! A162 A(83,85,88) 110.328 -DE/DX = 0.0 ! ! A163 A(86,85,87) 110.7043 -DE/DX = 0.0 ! ! A164 A(86,85,88) 109.331 -DE/DX = 0.0 ! ! A165 A(87,85,88) 110.8672 -DE/DX = 0.0 ! ! A166 A(40,89,90) 110.0938 -DE/DX = 0.0 ! ! A167 A(40,89,91) 105.2739 -DE/DX = 0.0 ! ! A168 A(40,89,92) 110.2305 -DE/DX = 0.0 ! ! A169 A(90,89,91) 110.723 -DE/DX = 0.0 ! ! A170 A(90,89,92) 109.5876 -DE/DX = 0.0 ! ! A171 A(91,89,92) 110.8657 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -2.2275 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.125 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 169.832 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -6.0656 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) 13.2093 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) -159.873 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 41.5505 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -135.8974 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -145.4481 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 37.104 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 76.3667 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -41.9222 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -164.2395 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -44.3995 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -162.6884 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 74.9943 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -160.6159 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 81.0952 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -41.2221 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 11.6427 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -111.8434 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 128.2574 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -141.6981 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -18.8845 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 97.5815 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 52.9999 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 172.5956 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -68.279 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 170.3514 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -70.0529 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 49.0724 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -68.7053 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 50.8904 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 170.0157 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 48.1044 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 169.5881 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -71.4676 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -31.3589 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 144.5455 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -149.5742 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 26.3302 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 85.5936 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -98.502 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -176.4976 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 64.3916 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -59.7293 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) -140.307 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -19.1289 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 103.1994 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) 19.5767 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) -162.9308 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 21.3812 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 141.2749 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -100.9871 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -144.5387 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 87.1551 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -29.6171 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 98.1047 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -30.2015 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -146.9737 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -26.4854 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -154.7916 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 88.4362 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) -31.707 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -150.3748 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 93.6448 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) -66.7311 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) 114.9856 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) 51.6642 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) -126.6191 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 166.5641 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -11.7192 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 82.4872 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -35.6243 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -159.6106 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -37.2618 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -155.3733 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 80.6404 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -161.6387 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 80.2498 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -43.7366 -DE/DX = 0.0 ! ! D82 D(25,24,32,93) 165.1291 -DE/DX = 0.0 ! ! D83 D(33,24,32,93) -74.7959 -DE/DX = 0.0 ! ! D84 D(34,24,32,93) 41.265 -DE/DX = 0.0 ! ! D85 D(25,24,33,23) 69.9012 -DE/DX = 0.0 ! ! D86 D(32,24,33,23) -48.2678 -DE/DX = 0.0 ! ! D87 D(34,24,33,23) -161.3569 -DE/DX = 0.0 ! ! D88 D(25,24,34,46) 71.5402 -DE/DX = 0.0 ! ! D89 D(32,24,34,46) -170.7281 -DE/DX = 0.0 ! ! D90 D(33,24,34,46) -53.7579 -DE/DX = 0.0 ! ! D91 D(24,25,26,27) -25.0627 -DE/DX = 0.0 ! ! D92 D(24,25,26,30) 88.5328 -DE/DX = 0.0 ! ! D93 D(24,25,26,37) -151.4435 -DE/DX = 0.0 ! ! D94 D(29,25,26,27) 91.4784 -DE/DX = 0.0 ! ! D95 D(29,25,26,30) -154.9261 -DE/DX = 0.0 ! ! D96 D(29,25,26,37) -34.9024 -DE/DX = 0.0 ! ! D97 D(35,25,26,27) -149.1627 -DE/DX = 0.0 ! ! D98 D(35,25,26,30) -35.5671 -DE/DX = 0.0 ! ! D99 D(35,25,26,37) 84.4565 -DE/DX = 0.0 ! ! D100 D(24,25,35,36) 71.5575 -DE/DX = 0.0 ! ! D101 D(26,25,35,36) -168.9422 -DE/DX = 0.0 ! ! D102 D(29,25,35,36) -50.4454 -DE/DX = 0.0 ! ! D103 D(25,26,27,11) -61.8961 -DE/DX = 0.0 ! ! D104 D(25,26,27,23) 59.2307 -DE/DX = 0.0 ! ! D105 D(25,26,27,31) 176.5454 -DE/DX = 0.0 ! ! D106 D(30,26,27,11) -175.7435 -DE/DX = 0.0 ! ! D107 D(30,26,27,23) -54.6167 -DE/DX = 0.0 ! ! D108 D(30,26,27,31) 62.698 -DE/DX = 0.0 ! ! D109 D(37,26,27,11) 66.3858 -DE/DX = 0.0 ! ! D110 D(37,26,27,23) -172.4874 -DE/DX = 0.0 ! ! D111 D(37,26,27,31) -55.1727 -DE/DX = 0.0 ! ! D112 D(25,26,37,38) -58.4372 -DE/DX = 0.0 ! ! D113 D(27,26,37,38) 172.737 -DE/DX = 0.0 ! ! D114 D(30,26,37,38) 58.5087 -DE/DX = 0.0 ! ! D115 D(24,34,46,42) 119.7529 -DE/DX = 0.0 ! ! D116 D(24,34,46,45) -125.1575 -DE/DX = 0.0 ! ! D117 D(24,34,46,50) -1.8141 -DE/DX = 0.0 ! ! D118 D(23,39,40,89) -179.1939 -DE/DX = 0.0 ! ! D119 D(41,39,40,89) -0.9068 -DE/DX = 0.0 ! ! D120 D(39,40,89,90) 60.5161 -DE/DX = 0.0 ! ! D121 D(39,40,89,91) 179.8883 -DE/DX = 0.0 ! ! D122 D(39,40,89,92) -60.499 -DE/DX = 0.0 ! ! D123 D(47,42,46,34) 166.9995 -DE/DX = 0.0 ! ! D124 D(47,42,46,45) 49.4502 -DE/DX = 0.0 ! ! D125 D(47,42,46,50) -71.6391 -DE/DX = 0.0 ! ! D126 D(52,42,46,34) 47.2759 -DE/DX = 0.0 ! ! D127 D(52,42,46,45) -70.2734 -DE/DX = 0.0 ! ! D128 D(52,42,46,50) 168.6373 -DE/DX = 0.0 ! ! D129 D(58,42,46,34) -76.4066 -DE/DX = 0.0 ! ! D130 D(58,42,46,45) 166.0441 -DE/DX = 0.0 ! ! D131 D(58,42,46,50) 44.9548 -DE/DX = 0.0 ! ! D132 D(46,42,52,43) 42.345 -DE/DX = 0.0 ! ! D133 D(47,42,52,43) -76.3808 -DE/DX = 0.0 ! ! D134 D(58,42,52,43) 167.2287 -DE/DX = 0.0 ! ! D135 D(46,42,58,59) 115.7007 -DE/DX = 0.0 ! ! D136 D(46,42,58,60) -66.1426 -DE/DX = 0.0 ! ! D137 D(47,42,58,59) -126.1037 -DE/DX = 0.0 ! ! D138 D(47,42,58,60) 52.053 -DE/DX = 0.0 ! ! D139 D(52,42,58,59) -7.0706 -DE/DX = 0.0 ! ! D140 D(52,42,58,60) 171.0861 -DE/DX = 0.0 ! ! D141 D(51,43,44,45) 67.531 -DE/DX = 0.0 ! ! D142 D(51,43,44,48) -52.0878 -DE/DX = 0.0 ! ! D143 D(51,43,44,54) -173.1627 -DE/DX = 0.0 ! ! D144 D(52,43,44,45) -53.1742 -DE/DX = 0.0 ! ! D145 D(52,43,44,48) -172.793 -DE/DX = 0.0 ! ! D146 D(52,43,44,54) 66.1321 -DE/DX = 0.0 ! ! D147 D(53,43,44,45) -171.8124 -DE/DX = 0.0 ! ! D148 D(53,43,44,48) 68.5688 -DE/DX = 0.0 ! ! D149 D(53,43,44,54) -52.5061 -DE/DX = 0.0 ! ! D150 D(44,43,52,42) 19.2077 -DE/DX = 0.0 ! ! D151 D(51,43,52,42) -102.1263 -DE/DX = 0.0 ! ! D152 D(53,43,52,42) 138.3221 -DE/DX = 0.0 ! ! D153 D(44,43,53,69) -140.6353 -DE/DX = 0.0 ! ! D154 D(51,43,53,69) -20.4959 -DE/DX = 0.0 ! ! D155 D(52,43,53,69) 97.8229 -DE/DX = 0.0 ! ! D156 D(43,44,45,46) 22.7341 -DE/DX = 0.0 ! ! D157 D(43,44,45,49) 139.6566 -DE/DX = 0.0 ! ! D158 D(43,44,45,56) -99.6509 -DE/DX = 0.0 ! ! D159 D(48,44,45,46) 140.7326 -DE/DX = 0.0 ! ! D160 D(48,44,45,49) -102.3449 -DE/DX = 0.0 ! ! D161 D(48,44,45,56) 18.3476 -DE/DX = 0.0 ! ! D162 D(54,44,45,46) -98.5889 -DE/DX = 0.0 ! ! D163 D(54,44,45,49) 18.3337 -DE/DX = 0.0 ! ! D164 D(54,44,45,56) 139.0262 -DE/DX = 0.0 ! ! D165 D(43,44,54,55) 47.3495 -DE/DX = 0.0 ! ! D166 D(45,44,54,55) 169.8226 -DE/DX = 0.0 ! ! D167 D(48,44,54,55) -70.8181 -DE/DX = 0.0 ! ! D168 D(44,45,46,34) -81.1184 -DE/DX = 0.0 ! ! D169 D(44,45,46,42) 34.6867 -DE/DX = 0.0 ! ! D170 D(44,45,46,50) 155.7521 -DE/DX = 0.0 ! ! D171 D(49,45,46,34) 162.6931 -DE/DX = 0.0 ! ! D172 D(49,45,46,42) -81.5018 -DE/DX = 0.0 ! ! D173 D(49,45,46,50) 39.5635 -DE/DX = 0.0 ! ! D174 D(56,45,46,34) 43.0164 -DE/DX = 0.0 ! ! D175 D(56,45,46,42) 158.8215 -DE/DX = 0.0 ! ! D176 D(56,45,46,50) -80.1131 -DE/DX = 0.0 ! ! D177 D(44,45,56,57) -68.3979 -DE/DX = 0.0 ! ! D178 D(46,45,56,57) 167.0827 -DE/DX = 0.0 ! ! D179 D(49,45,56,57) 49.5554 -DE/DX = 0.0 ! ! D180 D(43,53,69,65) 145.0467 -DE/DX = 0.0 ! ! D181 D(43,53,69,68) -94.5415 -DE/DX = 0.0 ! ! D182 D(43,53,69,73) 26.8455 -DE/DX = 0.0 ! ! D183 D(42,58,59,61) 175.3959 -DE/DX = 0.0 ! ! D184 D(60,58,59,61) -2.6981 -DE/DX = 0.0 ! ! D185 D(58,59,61,62) -53.4352 -DE/DX = 0.0 ! ! D186 D(58,59,61,63) 67.4731 -DE/DX = 0.0 ! ! D187 D(58,59,61,64) -172.9472 -DE/DX = 0.0 ! ! D188 D(70,65,69,53) -174.6908 -DE/DX = 0.0 ! ! D189 D(70,65,69,68) 64.7661 -DE/DX = 0.0 ! ! D190 D(70,65,69,73) -56.5466 -DE/DX = 0.0 ! ! D191 D(75,65,69,53) 64.7879 -DE/DX = 0.0 ! ! D192 D(75,65,69,68) -55.7552 -DE/DX = 0.0 ! ! D193 D(75,65,69,73) -177.0679 -DE/DX = 0.0 ! ! D194 D(82,65,69,53) -57.9774 -DE/DX = 0.0 ! ! D195 D(82,65,69,68) -178.5205 -DE/DX = 0.0 ! ! D196 D(82,65,69,73) 60.1669 -DE/DX = 0.0 ! ! D197 D(69,65,75,66) 59.308 -DE/DX = 0.0 ! ! D198 D(70,65,75,66) -60.1304 -DE/DX = 0.0 ! ! D199 D(82,65,75,66) -177.4274 -DE/DX = 0.0 ! ! D200 D(69,65,82,83) 154.4214 -DE/DX = 0.0 ! ! D201 D(69,65,82,84) -28.3413 -DE/DX = 0.0 ! ! D202 D(70,65,82,83) -88.239 -DE/DX = 0.0 ! ! D203 D(70,65,82,84) 88.9984 -DE/DX = 0.0 ! ! D204 D(75,65,82,83) 30.8204 -DE/DX = 0.0 ! ! D205 D(75,65,82,84) -151.9423 -DE/DX = 0.0 ! ! D206 D(74,66,67,68) 169.9072 -DE/DX = 0.0 ! ! D207 D(74,66,67,71) 51.9451 -DE/DX = 0.0 ! ! D208 D(74,66,67,78) -64.26 -DE/DX = 0.0 ! ! D209 D(75,66,67,68) 53.4454 -DE/DX = 0.0 ! ! D210 D(75,66,67,71) -64.5167 -DE/DX = 0.0 ! ! D211 D(75,66,67,78) 179.2782 -DE/DX = 0.0 ! ! D212 D(76,66,67,68) -69.7014 -DE/DX = 0.0 ! ! D213 D(76,66,67,71) 172.3365 -DE/DX = 0.0 ! ! D214 D(76,66,67,78) 56.1314 -DE/DX = 0.0 ! ! D215 D(67,66,75,65) -58.3744 -DE/DX = 0.0 ! ! D216 D(74,66,75,65) -178.1543 -DE/DX = 0.0 ! ! D217 D(76,66,75,65) 60.9864 -DE/DX = 0.0 ! ! D218 D(67,66,76,77) -166.1646 -DE/DX = 0.0 ! ! D219 D(74,66,76,77) -46.3567 -DE/DX = 0.0 ! ! D220 D(75,66,76,77) 70.6865 -DE/DX = 0.0 ! ! D221 D(66,67,68,69) -50.8607 -DE/DX = 0.0 ! ! D222 D(66,67,68,72) 67.96 -DE/DX = 0.0 ! ! D223 D(66,67,68,80) -175.2872 -DE/DX = 0.0 ! ! D224 D(71,67,68,69) 66.6034 -DE/DX = 0.0 ! ! D225 D(71,67,68,72) -174.5759 -DE/DX = 0.0 ! ! D226 D(71,67,68,80) -57.8231 -DE/DX = 0.0 ! ! D227 D(78,67,68,69) -175.358 -DE/DX = 0.0 ! ! D228 D(78,67,68,72) -56.5373 -DE/DX = 0.0 ! ! D229 D(78,67,68,80) 60.2155 -DE/DX = 0.0 ! ! D230 D(66,67,78,79) -47.4819 -DE/DX = 0.0 ! ! D231 D(68,67,78,79) 76.5981 -DE/DX = 0.0 ! ! D232 D(71,67,78,79) -164.3109 -DE/DX = 0.0 ! ! D233 D(67,68,69,53) -66.3781 -DE/DX = 0.0 ! ! D234 D(67,68,69,65) 52.4078 -DE/DX = 0.0 ! ! D235 D(67,68,69,73) 173.0024 -DE/DX = 0.0 ! ! D236 D(72,68,69,53) 174.4245 -DE/DX = 0.0 ! ! D237 D(72,68,69,65) -66.7895 -DE/DX = 0.0 ! ! D238 D(72,68,69,73) 53.805 -DE/DX = 0.0 ! ! D239 D(80,68,69,53) 58.7081 -DE/DX = 0.0 ! ! D240 D(80,68,69,65) 177.4941 -DE/DX = 0.0 ! ! D241 D(80,68,69,73) -61.9114 -DE/DX = 0.0 ! ! D242 D(67,68,80,81) 56.6444 -DE/DX = 0.0 ! ! D243 D(69,68,80,81) -67.3909 -DE/DX = 0.0 ! ! D244 D(72,68,80,81) 175.3039 -DE/DX = 0.0 ! ! D245 D(65,82,83,85) 177.5929 -DE/DX = 0.0 ! ! D246 D(84,82,83,85) 0.433 -DE/DX = 0.0 ! ! D247 D(82,83,85,86) 60.9321 -DE/DX = 0.0 ! ! D248 D(82,83,85,87) -179.616 -DE/DX = 0.0 ! ! D249 D(82,83,85,88) -59.9385 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 21 0.950 Angstoms. Leave Link 103 at Thu Oct 23 19:07:28 2014, MaxMem= 1048576000 cpu: 5.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339798 -0.632558 2.007239 2 6 0 -4.573323 -0.779166 -0.098857 3 6 0 -5.742386 -0.179182 0.698736 4 6 0 -5.794685 -0.762331 2.112006 5 6 0 -4.444202 -0.600769 2.767452 6 1 0 -6.666985 -0.454383 0.171679 7 1 0 -6.555486 -0.208235 2.676237 8 1 0 -4.373730 -0.394932 3.828981 9 1 0 -4.792025 -1.789945 -0.439379 10 8 0 -3.342649 -0.846542 0.665233 11 8 0 -4.320514 0.096454 -1.167057 12 8 0 -5.609923 1.221971 0.825690 13 1 0 -5.410991 1.549057 -0.067250 14 8 0 -6.164244 -2.133761 1.948327 15 1 0 -6.264622 -2.533213 2.826309 16 6 0 -1.956858 -0.273729 2.474901 17 8 0 -1.513911 -0.662962 3.672828 18 8 0 -1.231456 0.421813 1.781281 19 6 0 -2.082937 -1.745068 4.437955 20 1 0 -2.642938 -2.433842 3.803710 21 1 0 -1.235057 -2.255393 4.896862 22 1 0 -2.730464 -1.340969 5.219979 23 6 0 -2.874070 0.703776 -3.002714 24 6 0 -1.362309 -0.652463 -1.751284 25 6 0 -2.081375 -1.994454 -1.992113 26 6 0 -3.404399 -1.709744 -2.731074 27 6 0 -3.959417 -0.301258 -2.505973 28 1 0 -3.026781 0.870379 -4.074034 29 1 0 -2.296535 -2.427249 -1.006458 30 1 0 -3.139813 -1.731527 -3.799660 31 1 0 -4.857930 -0.186752 -3.119598 32 1 0 -1.798621 -0.206577 -0.855315 33 8 0 -1.547730 0.220291 -2.869008 34 8 0 0.008208 -0.722459 -1.460893 35 8 0 -1.386214 -2.918086 -2.806861 36 1 0 -0.626792 -3.257354 -2.288088 37 8 0 -4.413875 -2.666383 -2.459734 38 1 0 -4.061854 -3.532684 -2.724433 39 6 0 -3.007660 2.062463 -2.296267 40 8 0 -4.140212 2.670691 -2.644108 41 8 0 -2.174801 2.536038 -1.545003 42 6 0 1.931496 0.107307 -2.634757 43 6 0 2.698431 -0.513972 -0.394497 44 6 0 2.968391 -1.855851 -1.079889 45 6 0 1.809239 -2.280540 -2.017971 46 6 0 0.956852 -1.076351 -2.483417 47 1 0 2.790347 -0.226568 -3.230485 48 1 0 3.078441 -2.600776 -0.277704 49 1 0 2.282795 -2.709424 -2.910829 50 1 0 0.450632 -1.291915 -3.423963 51 1 0 1.865762 -0.621181 0.310376 52 8 0 2.368998 0.523779 -1.338852 53 8 0 3.858854 -0.120742 0.276327 54 8 0 4.138649 -1.778573 -1.876827 55 1 0 4.826180 -1.357799 -1.331444 56 8 0 0.948222 -3.234955 -1.395876 57 1 0 1.440201 -4.065534 -1.292295 58 6 0 1.327626 1.276939 -3.404385 59 8 0 1.190999 2.402423 -2.669512 60 8 0 1.041322 1.184097 -4.572686 61 6 0 0.717265 3.554956 -3.407855 62 1 0 1.348382 3.724136 -4.281678 63 1 0 -0.314743 3.394588 -3.724669 64 1 0 0.785413 4.392054 -2.713287 65 6 0 4.886765 0.056011 2.435005 66 6 0 6.175531 1.960228 1.839694 67 6 0 5.057104 2.543712 0.956135 68 6 0 3.685156 2.029959 1.433817 69 6 0 3.704988 0.496784 1.568585 70 1 0 4.725116 0.446315 3.452139 71 1 0 5.223011 2.188414 -0.066765 72 1 0 3.467345 2.459399 2.417377 73 1 0 2.773707 0.142884 2.025033 74 1 0 7.155768 2.173531 1.402019 75 8 0 6.118581 0.548121 1.921775 76 8 0 6.033162 2.580894 3.102637 77 1 0 6.836137 2.416125 3.622674 78 8 0 5.136747 3.950208 0.912173 79 1 0 5.243223 4.248950 1.832058 80 8 0 2.624345 2.455450 0.582475 81 1 0 2.834669 2.147865 -0.320713 82 6 0 4.939956 -1.468931 2.547357 83 8 0 6.170175 -1.916877 2.794392 84 8 0 3.947512 -2.166092 2.469774 85 6 0 6.295523 -3.344012 2.968392 86 1 0 5.980726 -3.865010 2.061043 87 1 0 7.352631 -3.517713 3.165084 88 1 0 5.683109 -3.679139 3.808796 89 6 0 -4.385955 3.973491 -2.063393 90 1 0 -3.593680 4.667918 -2.350913 91 1 0 -5.344260 4.292610 -2.469959 92 1 0 -4.430587 3.899323 -0.974103 93 19 0 -0.002959 1.874643 -0.051718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760674 0.0356402 0.0326425 Leave Link 202 at Thu Oct 23 19:07:28 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 -- -129.83177 -19.30323 -19.29776 -19.29576 -19.27945 Alpha occ. eigenvalues -- -19.27746 -19.27183 -19.27123 -19.26996 -19.26921 Alpha occ. eigenvalues -- -19.26661 -19.26230 -19.25412 -19.25193 -19.24843 Alpha occ. eigenvalues -- -19.24539 -19.24519 -19.24315 -19.24300 -19.23816 Alpha occ. eigenvalues -- -19.23201 -19.23091 -19.22671 -19.22289 -19.22117 Alpha occ. eigenvalues -- -13.26755 -10.60942 -10.60906 -10.60894 -10.43138 Alpha occ. eigenvalues -- -10.42818 -10.41189 -10.40285 -10.39080 -10.38708 Alpha occ. eigenvalues -- -10.38102 -10.37258 -10.36115 -10.35955 -10.35764 Alpha occ. eigenvalues -- -10.35340 -10.35145 -10.34965 -10.34299 -10.34124 Alpha occ. eigenvalues -- -10.34095 -10.33849 -10.33817 -10.33752 -10.33560 Alpha occ. eigenvalues -- -10.32925 -10.32912 -10.32912 -10.32586 -10.31994 Alpha occ. eigenvalues -- -10.31594 -10.28901 -1.43619 -1.21595 -1.20796 Alpha occ. eigenvalues -- -1.20201 -1.19162 -1.18769 -1.18418 -1.17694 Alpha occ. eigenvalues -- -1.16241 -1.14518 -1.13774 -1.13031 -1.12533 Alpha occ. eigenvalues -- -1.12190 -1.11964 -1.11820 -1.11514 -1.11408 Alpha occ. eigenvalues -- -1.11286 -1.11139 -1.10255 -1.10194 -1.09890 Alpha occ. eigenvalues -- -1.09753 -1.08938 -0.90944 -0.90274 -0.89364 Alpha occ. eigenvalues -- -0.89028 -0.86501 -0.86060 -0.85813 -0.85495 Alpha occ. eigenvalues -- -0.83217 -0.82826 -0.81706 -0.80689 -0.80416 Alpha occ. eigenvalues -- -0.80270 -0.80218 -0.77908 -0.76916 -0.76670 Alpha occ. eigenvalues -- -0.75528 -0.74885 -0.74726 -0.73281 -0.72259 Alpha occ. eigenvalues -- -0.69103 -0.68676 -0.68087 -0.67782 -0.67087 Alpha occ. eigenvalues -- -0.65939 -0.65760 -0.65106 -0.65048 -0.64644 Alpha occ. eigenvalues -- -0.64117 -0.63716 -0.63541 -0.63232 -0.62577 Alpha occ. eigenvalues -- -0.62360 -0.61232 -0.60898 -0.60409 -0.60044 Alpha occ. eigenvalues -- -0.59733 -0.59397 -0.58907 -0.58762 -0.58479 Alpha occ. eigenvalues -- -0.58254 -0.58088 -0.57946 -0.57426 -0.57184 Alpha occ. eigenvalues -- -0.57047 -0.56845 -0.56692 -0.56458 -0.56120 Alpha occ. eigenvalues -- -0.55479 -0.55188 -0.55047 -0.54943 -0.54727 Alpha occ. eigenvalues -- -0.54267 -0.53931 -0.53391 -0.52759 -0.52609 Alpha occ. eigenvalues -- -0.52406 -0.52192 -0.51613 -0.51317 -0.51066 Alpha occ. eigenvalues -- -0.50702 -0.50495 -0.50475 -0.49437 -0.49354 Alpha occ. eigenvalues -- -0.48475 -0.48325 -0.48086 -0.48022 -0.47558 Alpha occ. eigenvalues -- -0.46841 -0.46794 -0.46463 -0.46294 -0.46028 Alpha occ. eigenvalues -- -0.45830 -0.45585 -0.45412 -0.44893 -0.44700 Alpha occ. eigenvalues -- -0.44348 -0.44025 -0.43882 -0.43581 -0.43340 Alpha occ. eigenvalues -- -0.43134 -0.41605 -0.41363 -0.41274 -0.41152 Alpha occ. eigenvalues -- -0.40652 -0.40453 -0.40188 -0.40101 -0.39746 Alpha occ. eigenvalues -- -0.39496 -0.39373 -0.39143 -0.38725 -0.38518 Alpha occ. eigenvalues -- -0.38362 -0.38312 -0.38162 -0.37527 -0.37048 Alpha occ. eigenvalues -- -0.36764 -0.36457 -0.36130 -0.35796 -0.35741 Alpha occ. eigenvalues -- -0.34870 -0.33657 -0.33441 -0.32864 Alpha virt. eigenvalues -- -0.13774 -0.10205 -0.08626 -0.08562 -0.07979 Alpha virt. eigenvalues -- -0.07271 -0.06246 -0.06027 -0.05117 -0.03604 Alpha virt. eigenvalues -- -0.02810 -0.01739 -0.01296 -0.01047 -0.00890 Alpha virt. eigenvalues -- -0.00715 -0.00034 0.00247 0.00578 0.01297 Alpha virt. eigenvalues -- 0.01420 0.01871 0.02003 0.02287 0.02540 Alpha virt. eigenvalues -- 0.03047 0.03205 0.03467 0.03500 0.03841 Alpha virt. eigenvalues -- 0.04243 0.04397 0.04793 0.05022 0.05319 Alpha virt. eigenvalues -- 0.05635 0.05928 0.06053 0.06272 0.06395 Alpha virt. eigenvalues -- 0.06553 0.06876 0.07088 0.07344 0.07373 Alpha virt. eigenvalues -- 0.07553 0.07887 0.07996 0.08056 0.08276 Alpha virt. eigenvalues -- 0.08605 0.08867 0.09193 0.09335 0.09563 Alpha virt. eigenvalues -- 0.09644 0.09868 0.10188 0.10404 0.10681 Alpha virt. eigenvalues -- 0.10797 0.10888 0.11326 0.11723 0.12002 Alpha virt. eigenvalues -- 0.12405 0.12521 0.12789 0.13048 0.13260 Alpha virt. eigenvalues -- 0.13337 0.13768 0.13955 0.14580 0.14971 Alpha virt. eigenvalues -- 0.15108 0.15309 0.15812 0.16297 0.16787 Alpha virt. eigenvalues -- 0.16893 0.17108 0.17593 0.18500 0.18632 Alpha virt. eigenvalues -- 0.18849 0.19161 0.19876 0.19977 0.20617 Alpha virt. eigenvalues -- 0.21350 0.21443 0.22012 0.22451 0.23054 Alpha virt. eigenvalues -- 0.23441 0.23890 0.24572 0.24688 0.25523 Alpha virt. eigenvalues -- 0.26189 0.26776 0.27118 0.28050 0.28157 Alpha virt. eigenvalues -- 0.28592 0.29155 0.29559 0.32227 0.32433 Alpha virt. eigenvalues -- 0.33298 0.33729 0.34123 0.38148 0.40645 Alpha virt. eigenvalues -- 0.41037 0.41835 0.42135 0.42515 0.42680 Alpha virt. eigenvalues -- 0.42983 0.43608 0.43922 0.44035 0.44340 Alpha virt. eigenvalues -- 0.44695 0.44855 0.45153 0.45707 0.45799 Alpha virt. eigenvalues -- 0.46393 0.46573 0.46794 0.46981 0.47662 Alpha virt. eigenvalues -- 0.47810 0.48147 0.48606 0.48953 0.49208 Alpha virt. eigenvalues -- 0.49258 0.49347 0.49743 0.50031 0.50465 Alpha virt. eigenvalues -- 0.50516 0.50766 0.51032 0.51641 0.51805 Alpha virt. eigenvalues -- 0.52176 0.52545 0.52727 0.53273 0.53391 Alpha virt. eigenvalues -- 0.53653 0.54436 0.54638 0.55072 0.55278 Alpha virt. eigenvalues -- 0.55316 0.55846 0.56726 0.57690 0.57815 Alpha virt. eigenvalues -- 0.58394 0.58482 0.59033 0.59662 0.60396 Alpha virt. eigenvalues -- 0.60659 0.61769 0.61974 0.62665 0.63070 Alpha virt. eigenvalues -- 0.63306 0.63537 0.63779 0.64420 0.64723 Alpha virt. eigenvalues -- 0.64841 0.65374 0.65520 0.66450 0.66851 Alpha virt. eigenvalues -- 0.67637 0.68252 0.68611 0.68862 0.69633 Alpha virt. eigenvalues -- 0.70309 0.70415 0.71235 0.71760 0.72124 Alpha virt. eigenvalues -- 0.72687 0.72878 0.73128 0.73353 0.73997 Alpha virt. eigenvalues -- 0.74415 0.74597 0.75230 0.75313 0.75608 Alpha virt. eigenvalues -- 0.76191 0.76365 0.76910 0.76977 0.77206 Alpha virt. eigenvalues -- 0.77395 0.77696 0.77963 0.78260 0.78816 Alpha virt. eigenvalues -- 0.78929 0.79263 0.79537 0.79609 0.79816 Alpha virt. eigenvalues -- 0.80070 0.80209 0.80779 0.81194 0.81835 Alpha virt. eigenvalues -- 0.82020 0.82336 0.82473 0.82788 0.83262 Alpha virt. eigenvalues -- 0.83540 0.84318 0.84559 0.85026 0.85328 Alpha virt. eigenvalues -- 0.85459 0.85734 0.86232 0.86535 0.86762 Alpha virt. eigenvalues -- 0.86923 0.87441 0.87551 0.88205 0.88604 Alpha virt. eigenvalues -- 0.88918 0.89236 0.89379 0.90010 0.90139 Alpha virt. eigenvalues -- 0.90265 0.91185 0.91531 0.91832 0.92034 Alpha virt. eigenvalues -- 0.92954 0.93398 0.93739 0.94631 0.95166 Alpha virt. eigenvalues -- 0.95361 0.95737 0.95865 0.96465 0.96570 Alpha virt. eigenvalues -- 0.97561 0.97917 0.98240 0.98520 0.98906 Alpha virt. eigenvalues -- 0.99868 1.00195 1.00639 1.00946 1.01328 Alpha virt. eigenvalues -- 1.01716 1.02390 1.02670 1.02965 1.03115 Alpha virt. eigenvalues -- 1.03437 1.04552 1.04805 1.05188 1.05745 Alpha virt. eigenvalues -- 1.06109 1.07067 1.07575 1.08687 1.08948 Alpha virt. eigenvalues -- 1.09094 1.09624 1.10237 1.10742 1.11207 Alpha virt. eigenvalues -- 1.11618 1.12837 1.13157 1.13656 1.14448 Alpha virt. eigenvalues -- 1.15388 1.16013 1.16298 1.17258 1.17996 Alpha virt. eigenvalues -- 1.19102 1.19350 1.19907 1.20031 1.20245 Alpha virt. eigenvalues -- 1.22095 1.22585 1.22724 1.23418 1.23908 Alpha virt. eigenvalues -- 1.24505 1.25030 1.25602 1.26285 1.26601 Alpha virt. eigenvalues -- 1.27688 1.28418 1.28587 1.29023 1.29465 Alpha virt. eigenvalues -- 1.29633 1.30205 1.30878 1.31479 1.32000 Alpha virt. eigenvalues -- 1.32754 1.33195 1.34093 1.34403 1.34916 Alpha virt. eigenvalues -- 1.35405 1.36296 1.36927 1.37258 1.37842 Alpha virt. eigenvalues -- 1.38650 1.39246 1.40029 1.40377 1.40878 Alpha virt. eigenvalues -- 1.41694 1.42777 1.43620 1.43935 1.44359 Alpha virt. eigenvalues -- 1.44634 1.45218 1.45767 1.46946 1.47503 Alpha virt. eigenvalues -- 1.47920 1.48373 1.49524 1.50102 1.50271 Alpha virt. eigenvalues -- 1.51108 1.51435 1.51933 1.52344 1.52434 Alpha virt. eigenvalues -- 1.52680 1.53397 1.53601 1.54462 1.54722 Alpha virt. eigenvalues -- 1.55374 1.55876 1.56414 1.57143 1.58329 Alpha virt. eigenvalues -- 1.58481 1.58661 1.58863 1.59860 1.60066 Alpha virt. eigenvalues -- 1.60446 1.60844 1.61055 1.61647 1.62182 Alpha virt. eigenvalues -- 1.62733 1.62873 1.63480 1.64281 1.64794 Alpha virt. eigenvalues -- 1.65397 1.65785 1.66517 1.66683 1.67568 Alpha virt. eigenvalues -- 1.68050 1.68417 1.69170 1.69387 1.69854 Alpha virt. eigenvalues -- 1.70071 1.70529 1.70902 1.71634 1.72054 Alpha virt. eigenvalues -- 1.72487 1.72794 1.73380 1.74082 1.74209 Alpha virt. eigenvalues -- 1.74487 1.74894 1.75007 1.75508 1.76155 Alpha virt. eigenvalues -- 1.76379 1.76689 1.77098 1.77189 1.77609 Alpha virt. eigenvalues -- 1.78451 1.78988 1.79114 1.79328 1.80182 Alpha virt. eigenvalues -- 1.80438 1.80862 1.81477 1.81774 1.82305 Alpha virt. eigenvalues -- 1.82689 1.83495 1.84134 1.84692 1.84948 Alpha virt. eigenvalues -- 1.85762 1.86032 1.86132 1.86978 1.87054 Alpha virt. eigenvalues -- 1.88129 1.88951 1.89540 1.89808 1.89897 Alpha virt. eigenvalues -- 1.90129 1.90393 1.90977 1.91489 1.91969 Alpha virt. eigenvalues -- 1.92658 1.93341 1.93444 1.93623 1.93920 Alpha virt. eigenvalues -- 1.94014 1.94576 1.95263 1.95850 1.96104 Alpha virt. eigenvalues -- 1.96712 1.97407 1.98063 1.98099 1.98464 Alpha virt. eigenvalues -- 1.99706 2.00366 2.00899 2.01248 2.01611 Alpha virt. eigenvalues -- 2.01801 2.02288 2.02428 2.03148 2.03364 Alpha virt. eigenvalues -- 2.03444 2.03951 2.04485 2.04909 2.05479 Alpha virt. eigenvalues -- 2.05736 2.06089 2.06263 2.07166 2.07849 Alpha virt. eigenvalues -- 2.08321 2.08952 2.09718 2.10155 2.10931 Alpha virt. eigenvalues -- 2.11679 2.12297 2.12788 2.13728 2.13925 Alpha virt. eigenvalues -- 2.14715 2.15503 2.15561 2.16081 2.16931 Alpha virt. eigenvalues -- 2.17730 2.17968 2.18535 2.19094 2.19699 Alpha virt. eigenvalues -- 2.20047 2.20750 2.21330 2.21567 2.21811 Alpha virt. eigenvalues -- 2.22042 2.22498 2.23441 2.23646 2.25023 Alpha virt. eigenvalues -- 2.25849 2.26001 2.26507 2.27065 2.27413 Alpha virt. eigenvalues -- 2.28140 2.29243 2.30080 2.31250 2.32162 Alpha virt. eigenvalues -- 2.32513 2.33922 2.35041 2.35642 2.36513 Alpha virt. eigenvalues -- 2.37385 2.37585 2.38076 2.38969 2.39367 Alpha virt. eigenvalues -- 2.39680 2.40214 2.40335 2.40972 2.41740 Alpha virt. eigenvalues -- 2.42096 2.42879 2.44029 2.44771 2.45308 Alpha virt. eigenvalues -- 2.45667 2.45991 2.46737 2.46946 2.47288 Alpha virt. eigenvalues -- 2.47617 2.48844 2.49644 2.51326 2.52036 Alpha virt. eigenvalues -- 2.52337 2.52480 2.53530 2.54179 2.54374 Alpha virt. eigenvalues -- 2.55747 2.55862 2.56728 2.57451 2.57915 Alpha virt. eigenvalues -- 2.60059 2.60408 2.60603 2.61775 2.62320 Alpha virt. eigenvalues -- 2.62818 2.62948 2.63722 2.64220 2.64432 Alpha virt. eigenvalues -- 2.65956 2.66197 2.68651 2.70072 2.70568 Alpha virt. eigenvalues -- 2.71474 2.71813 2.73066 2.73903 2.75039 Alpha virt. eigenvalues -- 2.76782 2.77154 2.79325 2.80466 2.81260 Alpha virt. eigenvalues -- 2.81798 2.82335 2.83506 2.85177 2.85664 Alpha virt. eigenvalues -- 2.86768 2.87084 2.87998 2.88667 2.90028 Alpha virt. eigenvalues -- 2.90325 2.90582 2.91093 2.92015 2.92631 Alpha virt. eigenvalues -- 2.93190 2.93541 2.94832 2.96364 2.97195 Alpha virt. eigenvalues -- 2.98509 2.99791 3.00416 3.02106 3.02639 Alpha virt. eigenvalues -- 3.03636 3.05659 3.08244 3.10339 3.10660 Alpha virt. eigenvalues -- 3.11070 3.15362 3.64282 3.71412 3.73570 Alpha virt. eigenvalues -- 3.76502 3.77616 3.78604 3.83196 3.85421 Alpha virt. eigenvalues -- 3.86752 3.87787 3.91085 3.93668 3.95306 Alpha virt. eigenvalues -- 3.97222 3.99212 4.00842 4.02575 4.05072 Alpha virt. eigenvalues -- 4.06247 4.10558 4.12020 4.16464 4.17195 Alpha virt. eigenvalues -- 4.17295 4.18983 4.19883 4.20712 4.22559 Alpha virt. eigenvalues -- 4.22883 4.25905 4.26245 4.29441 4.30964 Alpha virt. eigenvalues -- 4.31839 4.35631 4.38762 4.41961 4.42263 Alpha virt. eigenvalues -- 4.43753 4.46329 4.48503 4.50725 4.53251 Alpha virt. eigenvalues -- 4.55670 4.59121 4.60226 4.61269 4.63571 Alpha virt. eigenvalues -- 4.66301 4.66652 4.81189 4.92152 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.320152 2 C 0.361931 3 C 0.058437 4 C 0.082424 5 C -0.197954 6 H 0.165231 7 H 0.165022 8 H 0.163458 9 H 0.212860 10 O -0.534389 11 O -0.552302 12 O -0.634315 13 H 0.416987 14 O -0.618442 15 H 0.403546 16 C 0.600631 17 O -0.426389 18 O -0.491395 19 C -0.238938 20 H 0.181031 21 H 0.199004 22 H 0.182449 23 C 0.019096 24 C 0.310434 25 C 0.089634 26 C 0.102586 27 C 0.107992 28 H 0.205795 29 H 0.156948 30 H 0.175523 31 H 0.184389 32 H 0.184913 33 O -0.500846 34 O -0.529866 35 O -0.672730 36 H 0.441132 37 O -0.632537 38 H 0.419199 39 C 0.671041 40 O -0.440498 41 O -0.513207 42 C 0.053532 43 C 0.370980 44 C 0.050581 45 C 0.127919 46 C 0.029845 47 H 0.214404 48 H 0.168819 49 H 0.186023 50 H 0.221718 51 H 0.168467 52 O -0.564101 53 O -0.520860 54 O -0.635848 55 H 0.424348 56 O -0.641058 57 H 0.423519 58 C 0.644418 59 O -0.472039 60 O -0.457478 61 C -0.239326 62 H 0.201660 63 H 0.186720 64 H 0.184993 65 C 0.023742 66 C 0.285514 67 C 0.100763 68 C 0.104670 69 C 0.084746 70 H 0.184541 71 H 0.163152 72 H 0.166892 73 H 0.174852 74 H 0.166348 75 O -0.479068 76 O -0.629156 77 H 0.420296 78 O -0.615658 79 H 0.409878 80 O -0.666805 81 H 0.442677 82 C 0.640386 83 O -0.429536 84 O -0.493772 85 C -0.227112 86 H 0.174269 87 H 0.186535 88 H 0.180577 89 C -0.244826 90 H 0.191292 91 H 0.197378 92 H 0.190838 93 K 0.571316 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320152 2 C 0.574791 3 C 0.223669 4 C 0.247445 5 C -0.034496 10 O -0.534389 11 O -0.552302 12 O -0.217328 14 O -0.214895 16 C 0.600631 17 O -0.426389 18 O -0.491395 19 C 0.323546 23 C 0.224891 24 C 0.495347 25 C 0.246582 26 C 0.278109 27 C 0.292381 33 O -0.500846 34 O -0.529866 35 O -0.231599 37 O -0.213338 39 C 0.671041 40 O -0.440498 41 O -0.513207 42 C 0.267936 43 C 0.539447 44 C 0.219400 45 C 0.313942 46 C 0.251563 52 O -0.564101 53 O -0.520860 54 O -0.211499 56 O -0.217539 58 C 0.644418 59 O -0.472039 60 O -0.457478 61 C 0.334047 65 C 0.208283 66 C 0.451862 67 C 0.263916 68 C 0.271562 69 C 0.259597 75 O -0.479068 76 O -0.208860 78 O -0.205780 80 O -0.224129 82 C 0.640386 83 O -0.429536 84 O -0.493772 85 C 0.314268 89 C 0.334682 93 K 0.571316 Electronic spatial extent (au): = 35340.6283 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9878 Y= -0.7935 Z= 4.4652 Tot= 4.6415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.3120 YY= -252.8968 ZZ= -256.8152 XY= -10.3732 XZ= 20.0635 YZ= -18.6065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.6960 YY= -13.8888 ZZ= -17.8072 XY= -10.3732 XZ= 20.0635 YZ= -18.6065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 96.8772 YYY= -99.3432 ZZZ= 353.8127 XYY= -36.6615 XXY= -28.7201 XXZ= 285.3425 XZZ= -79.9069 YZZ= -45.8270 YYZ= 22.8049 XYZ= 95.3177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22512.7961 YYYY= -6182.4129 ZZZZ= -9340.3609 XXXY= -578.5928 XXXZ= -659.6881 YYYX= -1046.4614 YYYZ= 364.2596 ZZZX= -1683.8478 ZZZY= 280.9203 XXYY= -4677.1987 XXZZ= -4560.8844 YYZZ= -2325.3983 XXYZ= -120.3547 YYXZ= -220.8063 ZZXY= 92.2182 N-N= 9.277056124686D+03 E-N=-2.672655407734D+04 KE= 3.470064154175D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 19:07:29 2014, MaxMem= 1048576000 cpu: 8.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP23\FOpt\RB3LYP\6-31G(d)\C28H40K1O24(1+)\DMENDIVE\23-Oct- 2014\0\\#P B3LYP/6-31G* # Opt Freq NoSymm\\input0818.dat, no previous checkpoint file, 21/10/2014\\1,1\C,-3.3397983665,-0.6325579646,2.00723 85648\C,-4.5733226619,-0.7791661043,-0.0988571229\C,-5.7423859033,-0.1 79182372,0.6987364167\C,-5.7946849084,-0.7623308418,2.1120064136\C,-4. 4442016247,-0.6007688548,2.7674522503\H,-6.6669854945,-0.4543829403,0. 1716791484\H,-6.5554863475,-0.2082347049,2.6762365607\H,-4.3737303602, -0.3949317788,3.8289807803\H,-4.792024691,-1.7899445197,-0.4393787163\ O,-3.3426491291,-0.8465423181,0.6652326464\O,-4.3205137441,0.096454444 1,-1.1670565379\O,-5.6099226086,1.2219714357,0.8256902371\H,-5.4109914 075,1.5490570307,-0.0672502725\O,-6.1642444929,-2.1337610543,1.9483273 084\H,-6.2646222871,-2.5332130053,2.8263087408\C,-1.9568582459,-0.2737 289755,2.4749010583\O,-1.5139107677,-0.6629620064,3.672827696\O,-1.231 4556004,0.4218125237,1.7812806423\C,-2.0829365345,-1.7450684243,4.4379 550666\H,-2.6429377643,-2.4338421779,3.8037099902\H,-1.235056607,-2.25 53933245,4.8968622401\H,-2.7304640144,-1.3409685558,5.219979117\C,-2.8 740695238,0.7037758248,-3.0027135641\C,-1.3623090922,-0.6524629154,-1. 7512840088\C,-2.0813749687,-1.9944537361,-1.9921129497\C,-3.4043994112 ,-1.7097442298,-2.7310741857\C,-3.9594174199,-0.3012584913,-2.50597257 26\H,-3.02678144,0.870378697,-4.0740337472\H,-2.2965345838,-2.42724864 83,-1.0064583651\H,-3.1398126902,-1.731527108,-3.799659594\H,-4.857929 504,-0.1867523073,-3.1195979167\H,-1.7986213144,-0.2065766118,-0.85531 54925\O,-1.5477301863,0.2202907865,-2.8690079427\O,0.0082080947,-0.722 4591106,-1.4608930663\O,-1.3862144191,-2.9180862843,-2.8068611764\H,-0 .6267919353,-3.2573537062,-2.2880875641\O,-4.4138746664,-2.6663829556, -2.4597342475\H,-4.0618542238,-3.53268354,-2.7244328452\C,-3.00765986, 2.0624632531,-2.2962666407\O,-4.1402124798,2.6706905232,-2.644107808\O ,-2.1748012656,2.5360381347,-1.5450027411\C,1.9314958135,0.107306506,- 2.6347565015\C,2.6984307647,-0.5139722677,-0.3944972705\C,2.9683913583 ,-1.8558513802,-1.0798894379\C,1.8092385061,-2.2805402871,-2.017971428 1\C,0.9568515115,-1.0763508916,-2.4834169539\H,2.7903474674,-0.2265680 672,-3.2304847295\H,3.0784410189,-2.6007759016,-0.2777036271\H,2.28279 49414,-2.7094237183,-2.9108292183\H,0.450632208,-1.291915063,-3.423963 3074\H,1.8657624724,-0.6211814624,0.310375654\O,2.3689981874,0.5237794 958,-1.3388518302\O,3.8588541174,-0.1207415884,0.2763266621\O,4.138648 5203,-1.7785734595,-1.8768274802\H,4.8261796738,-1.3577991652,-1.33144 36386\O,0.9482218088,-3.2349546755,-1.3958762668\H,1.4402008421,-4.065 53405,-1.2922948642\C,1.3276256205,1.2769392266,-3.4043852668\O,1.1909 987778,2.4024233539,-2.6695118466\O,1.0413216928,1.1840972827,-4.57268 63499\C,0.7172650521,3.5549556697,-3.4078548633\H,1.3483819333,3.72413 61319,-4.2816776381\H,-0.3147427146,3.3945884155,-3.7246687239\H,0.785 4132714,4.392054498,-2.7132871321\C,4.886764994,0.0560112679,2.4350053 267\C,6.1755312839,1.9602284253,1.8396939832\C,5.0571043839,2.54371196 63,0.9561349895\C,3.6851564385,2.0299594498,1.4338171808\C,3.704987954 7,0.4967841685,1.5685850013\H,4.7251157926,0.4463151012,3.4521386704\H ,5.223010673,2.1884138485,-0.066765475\H,3.4673446719,2.4593991942,2.4 173766123\H,2.7737067521,0.1428837227,2.02503256\H,7.1557675804,2.1735 314491,1.4020191023\O,6.1185808306,0.5481212605,1.921774523\O,6.033162 2373,2.5808940652,3.1026370102\H,6.8361367258,2.4161246275,3.622673793 9\O,5.136746671,3.9502084705,0.9121733493\H,5.2432227205,4.2489504648, 1.8320580092\O,2.6243452632,2.4554501657,0.5824748929\H,2.8346688648,2 .1478647546,-0.32071309\C,4.9399560647,-1.4689311162,2.547357283\O,6.1 701749135,-1.9168774725,2.7943918723\O,3.9475118499,-2.1660924036,2.46 97741266\C,6.2955233363,-3.3440121667,2.968392401\H,5.9807261432,-3.86 50096945,2.0610427959\H,7.3526314554,-3.5177126353,3.1650835626\H,5.68 31092705,-3.6791394407,3.8087961121\C,-4.3859553308,3.9734914323,-2.06 33930433\H,-3.5936802807,4.6679181895,-2.3509127608\H,-5.3442603578,4. 2926104356,-2.4699587505\H,-4.4305869605,3.8993230301,-0.9741034757\K, -0.0029593359,1.8746427516,-0.0517183044\\Version=ES64L-G09RevD.01\HF= -3496.1017551\RMSD=7.430e-09\RMSF=1.123e-05\Dipole=-0.626362,-0.47759, 2.0712703\Quadrupole=23.5651885,-10.3260005,-13.2391879,-7.7122032,14. 9167027,-13.833474\PG=C01 [X(C28H40K1O24)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Leave Link 9999 at Thu Oct 23 19:07:29 2014, MaxMem= 1048576000 cpu: 0.5 Job cpu time: 2 days 16 hours 58 minutes 58.6 seconds. File lengths (MBytes): RWF= 462 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 19:07:29 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 Oct 23 19:07:29 2014, MaxMem= 1048576000 cpu: 0.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.chk" ------------------------------------------------------ input0818.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.3397983665,-0.6325579646,2.0072385648 C,0,-4.5733226619,-0.7791661043,-0.0988571229 C,0,-5.7423859033,-0.179182372,0.6987364167 C,0,-5.7946849084,-0.7623308418,2.1120064136 C,0,-4.4442016247,-0.6007688548,2.7674522503 H,0,-6.6669854945,-0.4543829403,0.1716791484 H,0,-6.5554863475,-0.2082347049,2.6762365607 H,0,-4.3737303602,-0.3949317788,3.8289807803 H,0,-4.792024691,-1.7899445197,-0.4393787163 O,0,-3.3426491291,-0.8465423181,0.6652326464 O,0,-4.3205137441,0.0964544441,-1.1670565379 O,0,-5.6099226086,1.2219714357,0.8256902371 H,0,-5.4109914075,1.5490570307,-0.0672502725 O,0,-6.1642444929,-2.1337610543,1.9483273084 H,0,-6.2646222871,-2.5332130053,2.8263087408 C,0,-1.9568582459,-0.2737289755,2.4749010583 O,0,-1.5139107677,-0.6629620064,3.672827696 O,0,-1.2314556004,0.4218125237,1.7812806423 C,0,-2.0829365345,-1.7450684243,4.4379550666 H,0,-2.6429377643,-2.4338421779,3.8037099902 H,0,-1.235056607,-2.2553933245,4.8968622401 H,0,-2.7304640144,-1.3409685558,5.219979117 C,0,-2.8740695238,0.7037758248,-3.0027135641 C,0,-1.3623090922,-0.6524629154,-1.7512840088 C,0,-2.0813749687,-1.9944537361,-1.9921129497 C,0,-3.4043994112,-1.7097442298,-2.7310741857 C,0,-3.9594174199,-0.3012584913,-2.5059725726 H,0,-3.02678144,0.870378697,-4.0740337472 H,0,-2.2965345838,-2.4272486483,-1.0064583651 H,0,-3.1398126902,-1.731527108,-3.799659594 H,0,-4.857929504,-0.1867523073,-3.1195979167 H,0,-1.7986213144,-0.2065766118,-0.8553154925 O,0,-1.5477301863,0.2202907865,-2.8690079427 O,0,0.0082080947,-0.7224591106,-1.4608930663 O,0,-1.3862144191,-2.9180862843,-2.8068611764 H,0,-0.6267919353,-3.2573537062,-2.2880875641 O,0,-4.4138746664,-2.6663829556,-2.4597342475 H,0,-4.0618542238,-3.53268354,-2.7244328452 C,0,-3.00765986,2.0624632531,-2.2962666407 O,0,-4.1402124798,2.6706905232,-2.644107808 O,0,-2.1748012656,2.5360381347,-1.5450027411 C,0,1.9314958135,0.107306506,-2.6347565015 C,0,2.6984307647,-0.5139722677,-0.3944972705 C,0,2.9683913583,-1.8558513802,-1.0798894379 C,0,1.8092385061,-2.2805402871,-2.0179714281 C,0,0.9568515115,-1.0763508916,-2.4834169539 H,0,2.7903474674,-0.2265680672,-3.2304847295 H,0,3.0784410189,-2.6007759016,-0.2777036271 H,0,2.2827949414,-2.7094237183,-2.9108292183 H,0,0.450632208,-1.291915063,-3.4239633074 H,0,1.8657624724,-0.6211814624,0.310375654 O,0,2.3689981874,0.5237794958,-1.3388518302 O,0,3.8588541174,-0.1207415884,0.2763266621 O,0,4.1386485203,-1.7785734595,-1.8768274802 H,0,4.8261796738,-1.3577991652,-1.3314436386 O,0,0.9482218088,-3.2349546755,-1.3958762668 H,0,1.4402008421,-4.06553405,-1.2922948642 C,0,1.3276256205,1.2769392266,-3.4043852668 O,0,1.1909987778,2.4024233539,-2.6695118466 O,0,1.0413216928,1.1840972827,-4.5726863499 C,0,0.7172650521,3.5549556697,-3.4078548633 H,0,1.3483819333,3.7241361319,-4.2816776381 H,0,-0.3147427146,3.3945884155,-3.7246687239 H,0,0.7854132714,4.392054498,-2.7132871321 C,0,4.886764994,0.0560112679,2.4350053267 C,0,6.1755312839,1.9602284253,1.8396939832 C,0,5.0571043839,2.5437119663,0.9561349895 C,0,3.6851564385,2.0299594498,1.4338171808 C,0,3.7049879547,0.4967841685,1.5685850013 H,0,4.7251157926,0.4463151012,3.4521386704 H,0,5.223010673,2.1884138485,-0.066765475 H,0,3.4673446719,2.4593991942,2.4173766123 H,0,2.7737067521,0.1428837227,2.02503256 H,0,7.1557675804,2.1735314491,1.4020191023 O,0,6.1185808306,0.5481212605,1.921774523 O,0,6.0331622373,2.5808940652,3.1026370102 H,0,6.8361367258,2.4161246275,3.6226737939 O,0,5.136746671,3.9502084705,0.9121733493 H,0,5.2432227205,4.2489504648,1.8320580092 O,0,2.6243452632,2.4554501657,0.5824748929 H,0,2.8346688648,2.1478647546,-0.32071309 C,0,4.9399560647,-1.4689311162,2.547357283 O,0,6.1701749135,-1.9168774725,2.7943918723 O,0,3.9475118499,-2.1660924036,2.4697741266 C,0,6.2955233363,-3.3440121667,2.968392401 H,0,5.9807261432,-3.8650096945,2.0610427959 H,0,7.3526314554,-3.5177126353,3.1650835626 H,0,5.6831092705,-3.6791394407,3.8087961121 C,0,-4.3859553308,3.9734914323,-2.0633930433 H,0,-3.5936802807,4.6679181895,-2.3509127608 H,0,-5.3442603578,4.2926104356,-2.4699587505 H,0,-4.4305869605,3.8993230301,-0.9741034757 K,0,-0.0029593359,1.8746427516,-0.0517183044 Recover connectivity data from disk. NAtoms= 93 NQM= 93 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 90 IAtWgt= 1 12 16 16 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 1 1 1 0 1 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -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= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 IAtWgt= 1 1 39 AtmWgt= 1.0078250 1.0078250 38.9637079 NucSpn= 1 1 3 AtZEff= -1.0000000 -1.0000000 -22.4200000 NQMom= 0.0000000 0.0000000 5.8500000 NMagM= 2.7928460 2.7928460 0.3914660 AtZNuc= 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 19:07:30 2014, MaxMem= 1048576000 cpu: 2.9 (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) 1.3411 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.359 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5033 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4501 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4042 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5297 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0993 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4131 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5098 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4298 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0836 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4427 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9715 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9698 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3352 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2211 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4423 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.091 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0908 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0928 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5604 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0949 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.418 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5372 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5414 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0918 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4302 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4027 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5419 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0978 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4143 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5305 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.1011 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.417 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0941 calculate D2E/DX2 analytically ! ! R39 R(32,93) 2.8639 calculate D2E/DX2 analytically ! ! R40 R(34,46) 1.439 calculate D2E/DX2 analytically ! ! R41 R(35,36) 0.9803 calculate D2E/DX2 analytically ! ! R42 R(37,38) 0.9718 calculate D2E/DX2 analytically ! ! R43 R(39,40) 1.3318 calculate D2E/DX2 analytically ! ! R44 R(39,41) 1.2175 calculate D2E/DX2 analytically ! ! R45 R(40,89) 1.4474 calculate D2E/DX2 analytically ! ! R46 R(42,46) 1.5407 calculate D2E/DX2 analytically ! ! R47 R(42,47) 1.0973 calculate D2E/DX2 analytically ! ! R48 R(42,52) 1.4298 calculate D2E/DX2 analytically ! ! R49 R(42,58) 1.5248 calculate D2E/DX2 analytically ! ! R50 R(43,44) 1.5308 calculate D2E/DX2 analytically ! ! R51 R(43,51) 1.0962 calculate D2E/DX2 analytically ! ! R52 R(43,52) 1.4413 calculate D2E/DX2 analytically ! ! R53 R(43,53) 1.3969 calculate D2E/DX2 analytically ! ! R54 R(44,45) 1.5505 calculate D2E/DX2 analytically ! ! R55 R(44,48) 1.1002 calculate D2E/DX2 analytically ! ! R56 R(44,54) 1.418 calculate D2E/DX2 analytically ! ! R57 R(45,46) 1.547 calculate D2E/DX2 analytically ! ! R58 R(45,49) 1.0979 calculate D2E/DX2 analytically ! ! R59 R(45,56) 1.428 calculate D2E/DX2 analytically ! ! R60 R(46,50) 1.0897 calculate D2E/DX2 analytically ! ! R61 R(53,69) 1.4405 calculate D2E/DX2 analytically ! ! R62 R(54,55) 0.9732 calculate D2E/DX2 analytically ! ! R63 R(56,57) 0.9709 calculate D2E/DX2 analytically ! ! R64 R(58,59) 1.3511 calculate D2E/DX2 analytically ! ! R65 R(58,60) 1.2064 calculate D2E/DX2 analytically ! ! R66 R(59,61) 1.4484 calculate D2E/DX2 analytically ! ! R67 R(61,62) 1.0911 calculate D2E/DX2 analytically ! ! R68 R(61,63) 1.0914 calculate D2E/DX2 analytically ! ! R69 R(61,64) 1.0899 calculate D2E/DX2 analytically ! ! R70 R(65,69) 1.5302 calculate D2E/DX2 analytically ! ! R71 R(65,70) 1.1014 calculate D2E/DX2 analytically ! ! R72 R(65,75) 1.4223 calculate D2E/DX2 analytically ! ! R73 R(65,82) 1.53 calculate D2E/DX2 analytically ! ! R74 R(66,67) 1.5401 calculate D2E/DX2 analytically ! ! R75 R(66,74) 1.0945 calculate D2E/DX2 analytically ! ! R76 R(66,75) 1.4156 calculate D2E/DX2 analytically ! ! R77 R(66,76) 1.4144 calculate D2E/DX2 analytically ! ! R78 R(67,68) 1.5409 calculate D2E/DX2 analytically ! ! R79 R(67,71) 1.0955 calculate D2E/DX2 analytically ! ! R80 R(67,78) 1.4094 calculate D2E/DX2 analytically ! ! R81 R(68,69) 1.5392 calculate D2E/DX2 analytically ! ! R82 R(68,72) 1.0951 calculate D2E/DX2 analytically ! ! R83 R(68,80) 1.4252 calculate D2E/DX2 analytically ! ! R84 R(69,73) 1.0958 calculate D2E/DX2 analytically ! ! R85 R(76,77) 0.9707 calculate D2E/DX2 analytically ! ! R86 R(78,79) 0.973 calculate D2E/DX2 analytically ! ! R87 R(80,81) 0.977 calculate D2E/DX2 analytically ! ! R88 R(82,83) 1.3323 calculate D2E/DX2 analytically ! ! R89 R(82,84) 1.2153 calculate D2E/DX2 analytically ! ! R90 R(83,85) 1.4432 calculate D2E/DX2 analytically ! ! R91 R(85,86) 1.0926 calculate D2E/DX2 analytically ! ! R92 R(85,87) 1.0892 calculate D2E/DX2 analytically ! ! R93 R(85,88) 1.0925 calculate D2E/DX2 analytically ! ! R94 R(89,90) 1.0921 calculate D2E/DX2 analytically ! ! R95 R(89,91) 1.0888 calculate D2E/DX2 analytically ! ! R96 R(89,92) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.1787 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 125.1378 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 110.2867 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 111.8309 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 112.965 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 106.7537 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 106.9852 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 112.1574 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 106.0822 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.8901 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 107.0491 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 111.244 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.5881 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 107.3486 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 111.7246 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.2504 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.8327 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 105.5886 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 110.0533 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.5534 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 111.346 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 119.2071 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 120.4142 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 120.2507 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 120.9837 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 125.3933 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 105.6903 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.5544 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 120.9777 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.3802 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 118.5942 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 124.3187 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 111.5785 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 105.5166 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 109.632 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.3763 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.2022 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.4216 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.2088 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 113.6384 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 111.2568 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 105.938 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 107.6415 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 109.8352 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 107.2989 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 110.408 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 116.4037 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 109.8971 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.943 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 108.5979 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 108.324 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.1208 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 115.4227 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 109.5678 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 105.4414 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 110.8617 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 114.2417 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 104.7896 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 113.2564 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 104.3639 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 109.5593 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 110.1012 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 106.9769 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 118.7481 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 106.6259 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 107.0782 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 108.9824 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 108.1581 calculate D2E/DX2 analytically ! ! A69 A(24,32,93) 106.0514 calculate D2E/DX2 analytically ! ! A70 A(23,33,24) 113.7673 calculate D2E/DX2 analytically ! ! A71 A(24,34,46) 120.616 calculate D2E/DX2 analytically ! ! A72 A(25,35,36) 107.5744 calculate D2E/DX2 analytically ! ! A73 A(26,37,38) 106.954 calculate D2E/DX2 analytically ! ! A74 A(23,39,40) 110.9495 calculate D2E/DX2 analytically ! ! A75 A(23,39,41) 124.6062 calculate D2E/DX2 analytically ! ! A76 A(40,39,41) 124.4204 calculate D2E/DX2 analytically ! ! A77 A(39,40,89) 116.7873 calculate D2E/DX2 analytically ! ! A78 A(46,42,47) 108.343 calculate D2E/DX2 analytically ! ! A79 A(46,42,52) 109.1667 calculate D2E/DX2 analytically ! ! A80 A(46,42,58) 112.8519 calculate D2E/DX2 analytically ! ! A81 A(47,42,52) 109.9509 calculate D2E/DX2 analytically ! ! A82 A(47,42,58) 105.6257 calculate D2E/DX2 analytically ! ! A83 A(52,42,58) 110.8075 calculate D2E/DX2 analytically ! ! A84 A(44,43,51) 109.6411 calculate D2E/DX2 analytically ! ! A85 A(44,43,52) 112.2169 calculate D2E/DX2 analytically ! ! A86 A(44,43,53) 108.3783 calculate D2E/DX2 analytically ! ! A87 A(51,43,52) 108.5489 calculate D2E/DX2 analytically ! ! A88 A(51,43,53) 110.4722 calculate D2E/DX2 analytically ! ! A89 A(52,43,53) 107.5688 calculate D2E/DX2 analytically ! ! A90 A(43,44,45) 112.2815 calculate D2E/DX2 analytically ! ! A91 A(43,44,48) 106.5408 calculate D2E/DX2 analytically ! ! A92 A(43,44,54) 110.4519 calculate D2E/DX2 analytically ! ! A93 A(45,44,48) 109.2963 calculate D2E/DX2 analytically ! ! A94 A(45,44,54) 106.9714 calculate D2E/DX2 analytically ! ! A95 A(48,44,54) 111.354 calculate D2E/DX2 analytically ! ! A96 A(44,45,46) 112.3799 calculate D2E/DX2 analytically ! ! A97 A(44,45,49) 106.0553 calculate D2E/DX2 analytically ! ! A98 A(44,45,56) 111.7316 calculate D2E/DX2 analytically ! ! A99 A(46,45,49) 107.2805 calculate D2E/DX2 analytically ! ! A100 A(46,45,56) 108.6078 calculate D2E/DX2 analytically ! ! A101 A(49,45,56) 110.6867 calculate D2E/DX2 analytically ! ! A102 A(34,46,42) 107.3307 calculate D2E/DX2 analytically ! ! A103 A(34,46,45) 109.93 calculate D2E/DX2 analytically ! ! A104 A(34,46,50) 110.8384 calculate D2E/DX2 analytically ! ! A105 A(42,46,45) 106.2006 calculate D2E/DX2 analytically ! ! A106 A(42,46,50) 111.166 calculate D2E/DX2 analytically ! ! A107 A(45,46,50) 111.2032 calculate D2E/DX2 analytically ! ! A108 A(42,52,43) 117.0062 calculate D2E/DX2 analytically ! ! A109 A(43,53,69) 117.5661 calculate D2E/DX2 analytically ! ! A110 A(44,54,55) 106.9563 calculate D2E/DX2 analytically ! ! A111 A(45,56,57) 108.2223 calculate D2E/DX2 analytically ! ! A112 A(42,58,59) 113.8599 calculate D2E/DX2 analytically ! ! A113 A(42,58,60) 121.583 calculate D2E/DX2 analytically ! ! A114 A(59,58,60) 124.5291 calculate D2E/DX2 analytically ! ! A115 A(58,59,61) 114.7502 calculate D2E/DX2 analytically ! ! A116 A(59,61,62) 110.0258 calculate D2E/DX2 analytically ! ! A117 A(59,61,63) 109.8969 calculate D2E/DX2 analytically ! ! A118 A(59,61,64) 105.4177 calculate D2E/DX2 analytically ! ! A119 A(62,61,63) 109.7098 calculate D2E/DX2 analytically ! ! A120 A(62,61,64) 110.8012 calculate D2E/DX2 analytically ! ! A121 A(63,61,64) 110.9152 calculate D2E/DX2 analytically ! ! A122 A(69,65,70) 107.907 calculate D2E/DX2 analytically ! ! A123 A(69,65,75) 111.4006 calculate D2E/DX2 analytically ! ! A124 A(69,65,82) 110.8254 calculate D2E/DX2 analytically ! ! A125 A(70,65,75) 109.7395 calculate D2E/DX2 analytically ! ! A126 A(70,65,82) 106.8875 calculate D2E/DX2 analytically ! ! A127 A(75,65,82) 109.9524 calculate D2E/DX2 analytically ! ! A128 A(67,66,74) 110.3121 calculate D2E/DX2 analytically ! ! A129 A(67,66,75) 112.455 calculate D2E/DX2 analytically ! ! A130 A(67,66,76) 105.8378 calculate D2E/DX2 analytically ! ! A131 A(74,66,75) 104.6917 calculate D2E/DX2 analytically ! ! A132 A(74,66,76) 111.2044 calculate D2E/DX2 analytically ! ! A133 A(75,66,76) 112.4517 calculate D2E/DX2 analytically ! ! A134 A(66,67,68) 110.0236 calculate D2E/DX2 analytically ! ! A135 A(66,67,71) 107.6275 calculate D2E/DX2 analytically ! ! A136 A(66,67,78) 110.7887 calculate D2E/DX2 analytically ! ! A137 A(68,67,71) 108.4313 calculate D2E/DX2 analytically ! ! A138 A(68,67,78) 113.1224 calculate D2E/DX2 analytically ! ! A139 A(71,67,78) 106.6169 calculate D2E/DX2 analytically ! ! A140 A(67,68,69) 110.3512 calculate D2E/DX2 analytically ! ! A141 A(67,68,72) 108.9516 calculate D2E/DX2 analytically ! ! A142 A(67,68,80) 112.2098 calculate D2E/DX2 analytically ! ! A143 A(69,68,72) 108.3325 calculate D2E/DX2 analytically ! ! A144 A(69,68,80) 111.0555 calculate D2E/DX2 analytically ! ! A145 A(72,68,80) 105.7471 calculate D2E/DX2 analytically ! ! A146 A(53,69,65) 107.5761 calculate D2E/DX2 analytically ! ! A147 A(53,69,68) 110.4778 calculate D2E/DX2 analytically ! ! A148 A(53,69,73) 109.0261 calculate D2E/DX2 analytically ! ! A149 A(65,69,68) 110.2698 calculate D2E/DX2 analytically ! ! A150 A(65,69,73) 109.1144 calculate D2E/DX2 analytically ! ! A151 A(68,69,73) 110.3162 calculate D2E/DX2 analytically ! ! A152 A(65,75,66) 113.6342 calculate D2E/DX2 analytically ! ! A153 A(66,76,77) 108.6992 calculate D2E/DX2 analytically ! ! A154 A(67,78,79) 106.4441 calculate D2E/DX2 analytically ! ! A155 A(68,80,81) 107.3368 calculate D2E/DX2 analytically ! ! A156 A(65,82,83) 112.3842 calculate D2E/DX2 analytically ! ! A157 A(65,82,84) 122.5932 calculate D2E/DX2 analytically ! ! A158 A(83,82,84) 124.9592 calculate D2E/DX2 analytically ! ! A159 A(82,83,85) 115.7874 calculate D2E/DX2 analytically ! ! A160 A(83,85,86) 110.2666 calculate D2E/DX2 analytically ! ! A161 A(83,85,87) 105.2943 calculate D2E/DX2 analytically ! ! A162 A(83,85,88) 110.328 calculate D2E/DX2 analytically ! ! A163 A(86,85,87) 110.7043 calculate D2E/DX2 analytically ! ! A164 A(86,85,88) 109.331 calculate D2E/DX2 analytically ! ! A165 A(87,85,88) 110.8672 calculate D2E/DX2 analytically ! ! A166 A(40,89,90) 110.0938 calculate D2E/DX2 analytically ! ! A167 A(40,89,91) 105.2739 calculate D2E/DX2 analytically ! ! A168 A(40,89,92) 110.2305 calculate D2E/DX2 analytically ! ! A169 A(90,89,91) 110.723 calculate D2E/DX2 analytically ! ! A170 A(90,89,92) 109.5876 calculate D2E/DX2 analytically ! ! A171 A(91,89,92) 110.8657 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -2.2275 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -178.125 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 169.832 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -6.0656 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) 13.2093 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) -159.873 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 41.5505 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -135.8974 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -145.4481 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 37.104 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 76.3667 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -41.9222 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -164.2395 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -44.3995 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -162.6884 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 74.9943 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -160.6159 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 81.0952 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -41.2221 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 11.6427 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -111.8434 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 128.2574 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -141.6981 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -18.8845 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 97.5815 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 52.9999 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 172.5956 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -68.279 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 170.3514 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -70.0529 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 49.0724 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -68.7053 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 50.8904 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 170.0157 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 48.1044 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 169.5881 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -71.4676 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -31.3589 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 144.5455 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -149.5742 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 26.3302 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 85.5936 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -98.502 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) -176.4976 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 64.3916 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -59.7293 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) -140.307 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -19.1289 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 103.1994 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) 19.5767 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) -162.9308 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 21.3812 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 141.2749 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -100.9871 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -144.5387 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 87.1551 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -29.6171 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 98.1047 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -30.2015 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -146.9737 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -26.4854 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -154.7916 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 88.4362 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) -31.707 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -150.3748 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 93.6448 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) -66.7311 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) 114.9856 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) 51.6642 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) -126.6191 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 166.5641 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -11.7192 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 82.4872 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -35.6243 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -159.6106 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -37.2618 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -155.3733 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 80.6404 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -161.6387 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 80.2498 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -43.7366 calculate D2E/DX2 analytically ! ! D82 D(25,24,32,93) 165.1291 calculate D2E/DX2 analytically ! ! D83 D(33,24,32,93) -74.7959 calculate D2E/DX2 analytically ! ! D84 D(34,24,32,93) 41.265 calculate D2E/DX2 analytically ! ! D85 D(25,24,33,23) 69.9012 calculate D2E/DX2 analytically ! ! D86 D(32,24,33,23) -48.2678 calculate D2E/DX2 analytically ! ! D87 D(34,24,33,23) -161.3569 calculate D2E/DX2 analytically ! ! D88 D(25,24,34,46) 71.5402 calculate D2E/DX2 analytically ! ! D89 D(32,24,34,46) -170.7281 calculate D2E/DX2 analytically ! ! D90 D(33,24,34,46) -53.7579 calculate D2E/DX2 analytically ! ! D91 D(24,25,26,27) -25.0627 calculate D2E/DX2 analytically ! ! D92 D(24,25,26,30) 88.5328 calculate D2E/DX2 analytically ! ! D93 D(24,25,26,37) -151.4435 calculate D2E/DX2 analytically ! ! D94 D(29,25,26,27) 91.4784 calculate D2E/DX2 analytically ! ! D95 D(29,25,26,30) -154.9261 calculate D2E/DX2 analytically ! ! D96 D(29,25,26,37) -34.9024 calculate D2E/DX2 analytically ! ! D97 D(35,25,26,27) -149.1627 calculate D2E/DX2 analytically ! ! D98 D(35,25,26,30) -35.5671 calculate D2E/DX2 analytically ! ! D99 D(35,25,26,37) 84.4565 calculate D2E/DX2 analytically ! ! D100 D(24,25,35,36) 71.5575 calculate D2E/DX2 analytically ! ! D101 D(26,25,35,36) -168.9422 calculate D2E/DX2 analytically ! ! D102 D(29,25,35,36) -50.4454 calculate D2E/DX2 analytically ! ! D103 D(25,26,27,11) -61.8961 calculate D2E/DX2 analytically ! ! D104 D(25,26,27,23) 59.2307 calculate D2E/DX2 analytically ! ! D105 D(25,26,27,31) 176.5454 calculate D2E/DX2 analytically ! ! D106 D(30,26,27,11) -175.7435 calculate D2E/DX2 analytically ! ! D107 D(30,26,27,23) -54.6167 calculate D2E/DX2 analytically ! ! D108 D(30,26,27,31) 62.698 calculate D2E/DX2 analytically ! ! D109 D(37,26,27,11) 66.3858 calculate D2E/DX2 analytically ! ! D110 D(37,26,27,23) -172.4874 calculate D2E/DX2 analytically ! ! D111 D(37,26,27,31) -55.1727 calculate D2E/DX2 analytically ! ! D112 D(25,26,37,38) -58.4372 calculate D2E/DX2 analytically ! ! D113 D(27,26,37,38) 172.737 calculate D2E/DX2 analytically ! ! D114 D(30,26,37,38) 58.5087 calculate D2E/DX2 analytically ! ! D115 D(24,34,46,42) 119.7529 calculate D2E/DX2 analytically ! ! D116 D(24,34,46,45) -125.1575 calculate D2E/DX2 analytically ! ! D117 D(24,34,46,50) -1.8141 calculate D2E/DX2 analytically ! ! D118 D(23,39,40,89) -179.1939 calculate D2E/DX2 analytically ! ! D119 D(41,39,40,89) -0.9068 calculate D2E/DX2 analytically ! ! D120 D(39,40,89,90) 60.5161 calculate D2E/DX2 analytically ! ! D121 D(39,40,89,91) 179.8883 calculate D2E/DX2 analytically ! ! D122 D(39,40,89,92) -60.499 calculate D2E/DX2 analytically ! ! D123 D(47,42,46,34) 166.9995 calculate D2E/DX2 analytically ! ! D124 D(47,42,46,45) 49.4502 calculate D2E/DX2 analytically ! ! D125 D(47,42,46,50) -71.6391 calculate D2E/DX2 analytically ! ! D126 D(52,42,46,34) 47.2759 calculate D2E/DX2 analytically ! ! D127 D(52,42,46,45) -70.2734 calculate D2E/DX2 analytically ! ! D128 D(52,42,46,50) 168.6373 calculate D2E/DX2 analytically ! ! D129 D(58,42,46,34) -76.4066 calculate D2E/DX2 analytically ! ! D130 D(58,42,46,45) 166.0441 calculate D2E/DX2 analytically ! ! D131 D(58,42,46,50) 44.9548 calculate D2E/DX2 analytically ! ! D132 D(46,42,52,43) 42.345 calculate D2E/DX2 analytically ! ! D133 D(47,42,52,43) -76.3808 calculate D2E/DX2 analytically ! ! D134 D(58,42,52,43) 167.2287 calculate D2E/DX2 analytically ! ! D135 D(46,42,58,59) 115.7007 calculate D2E/DX2 analytically ! ! D136 D(46,42,58,60) -66.1426 calculate D2E/DX2 analytically ! ! D137 D(47,42,58,59) -126.1037 calculate D2E/DX2 analytically ! ! D138 D(47,42,58,60) 52.053 calculate D2E/DX2 analytically ! ! D139 D(52,42,58,59) -7.0706 calculate D2E/DX2 analytically ! ! D140 D(52,42,58,60) 171.0861 calculate D2E/DX2 analytically ! ! D141 D(51,43,44,45) 67.531 calculate D2E/DX2 analytically ! ! D142 D(51,43,44,48) -52.0878 calculate D2E/DX2 analytically ! ! D143 D(51,43,44,54) -173.1627 calculate D2E/DX2 analytically ! ! D144 D(52,43,44,45) -53.1742 calculate D2E/DX2 analytically ! ! D145 D(52,43,44,48) -172.793 calculate D2E/DX2 analytically ! ! D146 D(52,43,44,54) 66.1321 calculate D2E/DX2 analytically ! ! D147 D(53,43,44,45) -171.8124 calculate D2E/DX2 analytically ! ! D148 D(53,43,44,48) 68.5688 calculate D2E/DX2 analytically ! ! D149 D(53,43,44,54) -52.5061 calculate D2E/DX2 analytically ! ! D150 D(44,43,52,42) 19.2077 calculate D2E/DX2 analytically ! ! D151 D(51,43,52,42) -102.1263 calculate D2E/DX2 analytically ! ! D152 D(53,43,52,42) 138.3221 calculate D2E/DX2 analytically ! ! D153 D(44,43,53,69) -140.6353 calculate D2E/DX2 analytically ! ! D154 D(51,43,53,69) -20.4959 calculate D2E/DX2 analytically ! ! D155 D(52,43,53,69) 97.8229 calculate D2E/DX2 analytically ! ! D156 D(43,44,45,46) 22.7341 calculate D2E/DX2 analytically ! ! D157 D(43,44,45,49) 139.6566 calculate D2E/DX2 analytically ! ! D158 D(43,44,45,56) -99.6509 calculate D2E/DX2 analytically ! ! D159 D(48,44,45,46) 140.7326 calculate D2E/DX2 analytically ! ! D160 D(48,44,45,49) -102.3449 calculate D2E/DX2 analytically ! ! D161 D(48,44,45,56) 18.3476 calculate D2E/DX2 analytically ! ! D162 D(54,44,45,46) -98.5889 calculate D2E/DX2 analytically ! ! D163 D(54,44,45,49) 18.3337 calculate D2E/DX2 analytically ! ! D164 D(54,44,45,56) 139.0262 calculate D2E/DX2 analytically ! ! D165 D(43,44,54,55) 47.3495 calculate D2E/DX2 analytically ! ! D166 D(45,44,54,55) 169.8226 calculate D2E/DX2 analytically ! ! D167 D(48,44,54,55) -70.8181 calculate D2E/DX2 analytically ! ! D168 D(44,45,46,34) -81.1184 calculate D2E/DX2 analytically ! ! D169 D(44,45,46,42) 34.6867 calculate D2E/DX2 analytically ! ! D170 D(44,45,46,50) 155.7521 calculate D2E/DX2 analytically ! ! D171 D(49,45,46,34) 162.6931 calculate D2E/DX2 analytically ! ! D172 D(49,45,46,42) -81.5018 calculate D2E/DX2 analytically ! ! D173 D(49,45,46,50) 39.5635 calculate D2E/DX2 analytically ! ! D174 D(56,45,46,34) 43.0164 calculate D2E/DX2 analytically ! ! D175 D(56,45,46,42) 158.8215 calculate D2E/DX2 analytically ! ! D176 D(56,45,46,50) -80.1131 calculate D2E/DX2 analytically ! ! D177 D(44,45,56,57) -68.3979 calculate D2E/DX2 analytically ! ! D178 D(46,45,56,57) 167.0827 calculate D2E/DX2 analytically ! ! D179 D(49,45,56,57) 49.5554 calculate D2E/DX2 analytically ! ! D180 D(43,53,69,65) 145.0467 calculate D2E/DX2 analytically ! ! D181 D(43,53,69,68) -94.5415 calculate D2E/DX2 analytically ! ! D182 D(43,53,69,73) 26.8455 calculate D2E/DX2 analytically ! ! D183 D(42,58,59,61) 175.3959 calculate D2E/DX2 analytically ! ! D184 D(60,58,59,61) -2.6981 calculate D2E/DX2 analytically ! ! D185 D(58,59,61,62) -53.4352 calculate D2E/DX2 analytically ! ! D186 D(58,59,61,63) 67.4731 calculate D2E/DX2 analytically ! ! D187 D(58,59,61,64) -172.9472 calculate D2E/DX2 analytically ! ! D188 D(70,65,69,53) -174.6908 calculate D2E/DX2 analytically ! ! D189 D(70,65,69,68) 64.7661 calculate D2E/DX2 analytically ! ! D190 D(70,65,69,73) -56.5466 calculate D2E/DX2 analytically ! ! D191 D(75,65,69,53) 64.7879 calculate D2E/DX2 analytically ! ! D192 D(75,65,69,68) -55.7552 calculate D2E/DX2 analytically ! ! D193 D(75,65,69,73) -177.0679 calculate D2E/DX2 analytically ! ! D194 D(82,65,69,53) -57.9774 calculate D2E/DX2 analytically ! ! D195 D(82,65,69,68) -178.5205 calculate D2E/DX2 analytically ! ! D196 D(82,65,69,73) 60.1669 calculate D2E/DX2 analytically ! ! D197 D(69,65,75,66) 59.308 calculate D2E/DX2 analytically ! ! D198 D(70,65,75,66) -60.1304 calculate D2E/DX2 analytically ! ! D199 D(82,65,75,66) -177.4274 calculate D2E/DX2 analytically ! ! D200 D(69,65,82,83) 154.4214 calculate D2E/DX2 analytically ! ! D201 D(69,65,82,84) -28.3413 calculate D2E/DX2 analytically ! ! D202 D(70,65,82,83) -88.239 calculate D2E/DX2 analytically ! ! D203 D(70,65,82,84) 88.9984 calculate D2E/DX2 analytically ! ! D204 D(75,65,82,83) 30.8204 calculate D2E/DX2 analytically ! ! D205 D(75,65,82,84) -151.9423 calculate D2E/DX2 analytically ! ! D206 D(74,66,67,68) 169.9072 calculate D2E/DX2 analytically ! ! D207 D(74,66,67,71) 51.9451 calculate D2E/DX2 analytically ! ! D208 D(74,66,67,78) -64.26 calculate D2E/DX2 analytically ! ! D209 D(75,66,67,68) 53.4454 calculate D2E/DX2 analytically ! ! D210 D(75,66,67,71) -64.5167 calculate D2E/DX2 analytically ! ! D211 D(75,66,67,78) 179.2782 calculate D2E/DX2 analytically ! ! D212 D(76,66,67,68) -69.7014 calculate D2E/DX2 analytically ! ! D213 D(76,66,67,71) 172.3365 calculate D2E/DX2 analytically ! ! D214 D(76,66,67,78) 56.1314 calculate D2E/DX2 analytically ! ! D215 D(67,66,75,65) -58.3744 calculate D2E/DX2 analytically ! ! D216 D(74,66,75,65) -178.1543 calculate D2E/DX2 analytically ! ! D217 D(76,66,75,65) 60.9864 calculate D2E/DX2 analytically ! ! D218 D(67,66,76,77) -166.1646 calculate D2E/DX2 analytically ! ! D219 D(74,66,76,77) -46.3567 calculate D2E/DX2 analytically ! ! D220 D(75,66,76,77) 70.6865 calculate D2E/DX2 analytically ! ! D221 D(66,67,68,69) -50.8607 calculate D2E/DX2 analytically ! ! D222 D(66,67,68,72) 67.96 calculate D2E/DX2 analytically ! ! D223 D(66,67,68,80) -175.2872 calculate D2E/DX2 analytically ! ! D224 D(71,67,68,69) 66.6034 calculate D2E/DX2 analytically ! ! D225 D(71,67,68,72) -174.5759 calculate D2E/DX2 analytically ! ! D226 D(71,67,68,80) -57.8231 calculate D2E/DX2 analytically ! ! D227 D(78,67,68,69) -175.358 calculate D2E/DX2 analytically ! ! D228 D(78,67,68,72) -56.5373 calculate D2E/DX2 analytically ! ! D229 D(78,67,68,80) 60.2155 calculate D2E/DX2 analytically ! ! D230 D(66,67,78,79) -47.4819 calculate D2E/DX2 analytically ! ! D231 D(68,67,78,79) 76.5981 calculate D2E/DX2 analytically ! ! D232 D(71,67,78,79) -164.3109 calculate D2E/DX2 analytically ! ! D233 D(67,68,69,53) -66.3781 calculate D2E/DX2 analytically ! ! D234 D(67,68,69,65) 52.4078 calculate D2E/DX2 analytically ! ! D235 D(67,68,69,73) 173.0024 calculate D2E/DX2 analytically ! ! D236 D(72,68,69,53) 174.4245 calculate D2E/DX2 analytically ! ! D237 D(72,68,69,65) -66.7895 calculate D2E/DX2 analytically ! ! D238 D(72,68,69,73) 53.805 calculate D2E/DX2 analytically ! ! D239 D(80,68,69,53) 58.7081 calculate D2E/DX2 analytically ! ! D240 D(80,68,69,65) 177.4941 calculate D2E/DX2 analytically ! ! D241 D(80,68,69,73) -61.9114 calculate D2E/DX2 analytically ! ! D242 D(67,68,80,81) 56.6444 calculate D2E/DX2 analytically ! ! D243 D(69,68,80,81) -67.3909 calculate D2E/DX2 analytically ! ! D244 D(72,68,80,81) 175.3039 calculate D2E/DX2 analytically ! ! D245 D(65,82,83,85) 177.5929 calculate D2E/DX2 analytically ! ! D246 D(84,82,83,85) 0.433 calculate D2E/DX2 analytically ! ! D247 D(82,83,85,86) 60.9321 calculate D2E/DX2 analytically ! ! D248 D(82,83,85,87) -179.616 calculate D2E/DX2 analytically ! ! D249 D(82,83,85,88) -59.9385 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 Oct 23 19:07:30 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339798 -0.632558 2.007239 2 6 0 -4.573323 -0.779166 -0.098857 3 6 0 -5.742386 -0.179182 0.698736 4 6 0 -5.794685 -0.762331 2.112006 5 6 0 -4.444202 -0.600769 2.767452 6 1 0 -6.666985 -0.454383 0.171679 7 1 0 -6.555486 -0.208235 2.676237 8 1 0 -4.373730 -0.394932 3.828981 9 1 0 -4.792025 -1.789945 -0.439379 10 8 0 -3.342649 -0.846542 0.665233 11 8 0 -4.320514 0.096454 -1.167057 12 8 0 -5.609923 1.221971 0.825690 13 1 0 -5.410991 1.549057 -0.067250 14 8 0 -6.164244 -2.133761 1.948327 15 1 0 -6.264622 -2.533213 2.826309 16 6 0 -1.956858 -0.273729 2.474901 17 8 0 -1.513911 -0.662962 3.672828 18 8 0 -1.231456 0.421813 1.781281 19 6 0 -2.082937 -1.745068 4.437955 20 1 0 -2.642938 -2.433842 3.803710 21 1 0 -1.235057 -2.255393 4.896862 22 1 0 -2.730464 -1.340969 5.219979 23 6 0 -2.874070 0.703776 -3.002714 24 6 0 -1.362309 -0.652463 -1.751284 25 6 0 -2.081375 -1.994454 -1.992113 26 6 0 -3.404399 -1.709744 -2.731074 27 6 0 -3.959417 -0.301258 -2.505973 28 1 0 -3.026781 0.870379 -4.074034 29 1 0 -2.296535 -2.427249 -1.006458 30 1 0 -3.139813 -1.731527 -3.799660 31 1 0 -4.857930 -0.186752 -3.119598 32 1 0 -1.798621 -0.206577 -0.855315 33 8 0 -1.547730 0.220291 -2.869008 34 8 0 0.008208 -0.722459 -1.460893 35 8 0 -1.386214 -2.918086 -2.806861 36 1 0 -0.626792 -3.257354 -2.288088 37 8 0 -4.413875 -2.666383 -2.459734 38 1 0 -4.061854 -3.532684 -2.724433 39 6 0 -3.007660 2.062463 -2.296267 40 8 0 -4.140212 2.670691 -2.644108 41 8 0 -2.174801 2.536038 -1.545003 42 6 0 1.931496 0.107307 -2.634757 43 6 0 2.698431 -0.513972 -0.394497 44 6 0 2.968391 -1.855851 -1.079889 45 6 0 1.809239 -2.280540 -2.017971 46 6 0 0.956852 -1.076351 -2.483417 47 1 0 2.790347 -0.226568 -3.230485 48 1 0 3.078441 -2.600776 -0.277704 49 1 0 2.282795 -2.709424 -2.910829 50 1 0 0.450632 -1.291915 -3.423963 51 1 0 1.865762 -0.621181 0.310376 52 8 0 2.368998 0.523779 -1.338852 53 8 0 3.858854 -0.120742 0.276327 54 8 0 4.138649 -1.778573 -1.876827 55 1 0 4.826180 -1.357799 -1.331444 56 8 0 0.948222 -3.234955 -1.395876 57 1 0 1.440201 -4.065534 -1.292295 58 6 0 1.327626 1.276939 -3.404385 59 8 0 1.190999 2.402423 -2.669512 60 8 0 1.041322 1.184097 -4.572686 61 6 0 0.717265 3.554956 -3.407855 62 1 0 1.348382 3.724136 -4.281678 63 1 0 -0.314743 3.394588 -3.724669 64 1 0 0.785413 4.392054 -2.713287 65 6 0 4.886765 0.056011 2.435005 66 6 0 6.175531 1.960228 1.839694 67 6 0 5.057104 2.543712 0.956135 68 6 0 3.685156 2.029959 1.433817 69 6 0 3.704988 0.496784 1.568585 70 1 0 4.725116 0.446315 3.452139 71 1 0 5.223011 2.188414 -0.066765 72 1 0 3.467345 2.459399 2.417377 73 1 0 2.773707 0.142884 2.025033 74 1 0 7.155768 2.173531 1.402019 75 8 0 6.118581 0.548121 1.921775 76 8 0 6.033162 2.580894 3.102637 77 1 0 6.836137 2.416125 3.622674 78 8 0 5.136747 3.950208 0.912173 79 1 0 5.243223 4.248950 1.832058 80 8 0 2.624345 2.455450 0.582475 81 1 0 2.834669 2.147865 -0.320713 82 6 0 4.939956 -1.468931 2.547357 83 8 0 6.170175 -1.916877 2.794392 84 8 0 3.947512 -2.166092 2.469774 85 6 0 6.295523 -3.344012 2.968392 86 1 0 5.980726 -3.865010 2.061043 87 1 0 7.352631 -3.517713 3.165084 88 1 0 5.683109 -3.679139 3.808796 89 6 0 -4.385955 3.973491 -2.063393 90 1 0 -3.593680 4.667918 -2.350913 91 1 0 -5.344260 4.292610 -2.469959 92 1 0 -4.430587 3.899323 -0.974103 93 19 0 -0.002959 1.874643 -0.051718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760674 0.0356402 0.0326425 Leave Link 202 at Thu Oct 23 19:07:30 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9277.0561246860 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= 93 NActive= 93 NUniq= 93 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 Oct 23 19:07:30 2014, MaxMem= 1048576000 cpu: 0.7 (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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 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= 811 813 815 820 820 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 19:07:36 2014, MaxMem= 1048576000 cpu: 49.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 19:07:36 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0818-190059/Gau-88822.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 Oct 23 19:07:42 2014, MaxMem= 1048576000 cpu: 45.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 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= 750000000 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= -3496.10175505168 DIIS: error= 2.67D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10175505168 IErMin= 1 ErrMin= 2.67D-08 ErrMax= 2.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 5.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.16D-09 MaxDP=5.41D-07 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -3496.10175505 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0075 KE= 3.470064162576D+03 PE=-2.672655408574D+04 EE= 1.048333204343D+04 Leave Link 502 at Thu Oct 23 19:09:02 2014, MaxMem= 1048576000 cpu: 639.3 (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: 1 883 NBasis= 883 NAE= 209 NBE= 209 NFC= 0 NFV= 0 NROrb= 883 NOA= 209 NOB= 209 NVA= 674 NVB= 674 Leave Link 801 at Thu Oct 23 19:09:02 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 93. Will process 94 centers per pass. Leave Link 1101 at Thu Oct 23 19:09:09 2014, MaxMem= 1048576000 cpu: 48.2 (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 Oct 23 19:09:09 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 93. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575152. G2DrvN: will do 94 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 Oct 23 19:44:34 2014, MaxMem= 1048576000 cpu: 16963.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111111111 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= 1048574183 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= 750000000 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 282 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 282 vectors produced by pass 0 Test12= 1.41D-13 1.00D-09 XBig12= 2.72D+02 6.29D+00. AX will form 72 AO Fock derivatives at one time. 279 vectors produced by pass 1 Test12= 1.41D-13 1.00D-09 XBig12= 7.49D+01 1.12D+00. 279 vectors produced by pass 2 Test12= 1.41D-13 1.00D-09 XBig12= 5.78D-01 4.23D-02. 279 vectors produced by pass 3 Test12= 1.41D-13 1.00D-09 XBig12= 2.34D-03 3.72D-03. 279 vectors produced by pass 4 Test12= 1.41D-13 1.00D-09 XBig12= 4.02D-06 1.07D-04. 229 vectors produced by pass 5 Test12= 1.41D-13 1.00D-09 XBig12= 3.92D-09 3.76D-06. 18 vectors produced by pass 6 Test12= 1.41D-13 1.00D-09 XBig12= 3.20D-12 1.25D-07. 3 vectors produced by pass 7 Test12= 1.41D-13 1.00D-09 XBig12= 3.12D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.47D-14 Solved reduced A of dimension 1648 with 282 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.32 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 Oct 23 22:54:03 2014, MaxMem= 1048576000 cpu: 90760.9 (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 -- -129.83177 -19.30323 -19.29776 -19.29576 -19.27945 Alpha occ. eigenvalues -- -19.27746 -19.27183 -19.27123 -19.26996 -19.26922 Alpha occ. eigenvalues -- -19.26661 -19.26230 -19.25412 -19.25193 -19.24843 Alpha occ. eigenvalues -- -19.24539 -19.24519 -19.24315 -19.24300 -19.23816 Alpha occ. eigenvalues -- -19.23201 -19.23091 -19.22671 -19.22289 -19.22117 Alpha occ. eigenvalues -- -13.26755 -10.60942 -10.60906 -10.60894 -10.43138 Alpha occ. eigenvalues -- -10.42818 -10.41189 -10.40285 -10.39080 -10.38708 Alpha occ. eigenvalues -- -10.38102 -10.37258 -10.36115 -10.35955 -10.35764 Alpha occ. eigenvalues -- -10.35340 -10.35145 -10.34965 -10.34299 -10.34124 Alpha occ. eigenvalues -- -10.34095 -10.33849 -10.33817 -10.33752 -10.33560 Alpha occ. eigenvalues -- -10.32925 -10.32912 -10.32912 -10.32586 -10.31994 Alpha occ. eigenvalues -- -10.31593 -10.28901 -1.43619 -1.21595 -1.20796 Alpha occ. eigenvalues -- -1.20201 -1.19162 -1.18769 -1.18419 -1.17694 Alpha occ. eigenvalues -- -1.16241 -1.14518 -1.13774 -1.13031 -1.12533 Alpha occ. eigenvalues -- -1.12190 -1.11964 -1.11820 -1.11514 -1.11408 Alpha occ. eigenvalues -- -1.11286 -1.11139 -1.10255 -1.10194 -1.09890 Alpha occ. eigenvalues -- -1.09753 -1.08938 -0.90944 -0.90274 -0.89364 Alpha occ. eigenvalues -- -0.89028 -0.86501 -0.86060 -0.85813 -0.85495 Alpha occ. eigenvalues -- -0.83217 -0.82826 -0.81706 -0.80689 -0.80416 Alpha occ. eigenvalues -- -0.80270 -0.80218 -0.77908 -0.76916 -0.76670 Alpha occ. eigenvalues -- -0.75528 -0.74885 -0.74726 -0.73281 -0.72259 Alpha occ. eigenvalues -- -0.69103 -0.68676 -0.68087 -0.67782 -0.67087 Alpha occ. eigenvalues -- -0.65939 -0.65760 -0.65106 -0.65048 -0.64644 Alpha occ. eigenvalues -- -0.64117 -0.63716 -0.63541 -0.63232 -0.62577 Alpha occ. eigenvalues -- -0.62360 -0.61232 -0.60898 -0.60409 -0.60044 Alpha occ. eigenvalues -- -0.59733 -0.59397 -0.58907 -0.58762 -0.58479 Alpha occ. eigenvalues -- -0.58254 -0.58088 -0.57946 -0.57426 -0.57184 Alpha occ. eigenvalues -- -0.57047 -0.56845 -0.56692 -0.56458 -0.56120 Alpha occ. eigenvalues -- -0.55479 -0.55188 -0.55047 -0.54943 -0.54727 Alpha occ. eigenvalues -- -0.54267 -0.53931 -0.53391 -0.52759 -0.52609 Alpha occ. eigenvalues -- -0.52406 -0.52192 -0.51613 -0.51317 -0.51066 Alpha occ. eigenvalues -- -0.50702 -0.50495 -0.50475 -0.49437 -0.49354 Alpha occ. eigenvalues -- -0.48475 -0.48325 -0.48086 -0.48022 -0.47558 Alpha occ. eigenvalues -- -0.46841 -0.46794 -0.46463 -0.46294 -0.46028 Alpha occ. eigenvalues -- -0.45830 -0.45585 -0.45412 -0.44893 -0.44700 Alpha occ. eigenvalues -- -0.44348 -0.44025 -0.43882 -0.43581 -0.43340 Alpha occ. eigenvalues -- -0.43134 -0.41605 -0.41363 -0.41274 -0.41152 Alpha occ. eigenvalues -- -0.40652 -0.40453 -0.40188 -0.40100 -0.39746 Alpha occ. eigenvalues -- -0.39496 -0.39373 -0.39143 -0.38725 -0.38518 Alpha occ. eigenvalues -- -0.38362 -0.38312 -0.38162 -0.37527 -0.37048 Alpha occ. eigenvalues -- -0.36764 -0.36457 -0.36130 -0.35796 -0.35741 Alpha occ. eigenvalues -- -0.34870 -0.33657 -0.33441 -0.32864 Alpha virt. eigenvalues -- -0.13774 -0.10205 -0.08626 -0.08562 -0.07979 Alpha virt. eigenvalues -- -0.07271 -0.06246 -0.06027 -0.05117 -0.03604 Alpha virt. eigenvalues -- -0.02810 -0.01739 -0.01296 -0.01047 -0.00890 Alpha virt. eigenvalues -- -0.00715 -0.00034 0.00247 0.00578 0.01298 Alpha virt. eigenvalues -- 0.01420 0.01871 0.02003 0.02287 0.02540 Alpha virt. eigenvalues -- 0.03047 0.03205 0.03467 0.03500 0.03841 Alpha virt. eigenvalues -- 0.04243 0.04397 0.04793 0.05022 0.05319 Alpha virt. eigenvalues -- 0.05635 0.05928 0.06053 0.06272 0.06395 Alpha virt. eigenvalues -- 0.06553 0.06876 0.07088 0.07344 0.07373 Alpha virt. eigenvalues -- 0.07553 0.07887 0.07996 0.08056 0.08276 Alpha virt. eigenvalues -- 0.08605 0.08867 0.09193 0.09335 0.09563 Alpha virt. eigenvalues -- 0.09644 0.09868 0.10188 0.10404 0.10681 Alpha virt. eigenvalues -- 0.10797 0.10888 0.11326 0.11723 0.12002 Alpha virt. eigenvalues -- 0.12405 0.12521 0.12789 0.13048 0.13260 Alpha virt. eigenvalues -- 0.13337 0.13768 0.13955 0.14580 0.14971 Alpha virt. eigenvalues -- 0.15108 0.15309 0.15812 0.16297 0.16787 Alpha virt. eigenvalues -- 0.16893 0.17108 0.17593 0.18500 0.18632 Alpha virt. eigenvalues -- 0.18849 0.19161 0.19876 0.19977 0.20617 Alpha virt. eigenvalues -- 0.21350 0.21443 0.22012 0.22451 0.23054 Alpha virt. eigenvalues -- 0.23441 0.23890 0.24572 0.24688 0.25523 Alpha virt. eigenvalues -- 0.26189 0.26776 0.27118 0.28050 0.28157 Alpha virt. eigenvalues -- 0.28592 0.29155 0.29559 0.32227 0.32433 Alpha virt. eigenvalues -- 0.33298 0.33729 0.34123 0.38148 0.40645 Alpha virt. eigenvalues -- 0.41037 0.41835 0.42135 0.42515 0.42680 Alpha virt. eigenvalues -- 0.42983 0.43608 0.43922 0.44035 0.44340 Alpha virt. eigenvalues -- 0.44695 0.44855 0.45153 0.45707 0.45799 Alpha virt. eigenvalues -- 0.46393 0.46573 0.46794 0.46981 0.47662 Alpha virt. eigenvalues -- 0.47810 0.48147 0.48606 0.48953 0.49208 Alpha virt. eigenvalues -- 0.49258 0.49347 0.49743 0.50031 0.50465 Alpha virt. eigenvalues -- 0.50516 0.50766 0.51032 0.51641 0.51805 Alpha virt. eigenvalues -- 0.52176 0.52545 0.52727 0.53273 0.53391 Alpha virt. eigenvalues -- 0.53653 0.54436 0.54638 0.55072 0.55278 Alpha virt. eigenvalues -- 0.55316 0.55846 0.56726 0.57690 0.57815 Alpha virt. eigenvalues -- 0.58394 0.58482 0.59033 0.59662 0.60396 Alpha virt. eigenvalues -- 0.60659 0.61769 0.61974 0.62665 0.63070 Alpha virt. eigenvalues -- 0.63306 0.63537 0.63779 0.64420 0.64723 Alpha virt. eigenvalues -- 0.64841 0.65374 0.65520 0.66450 0.66851 Alpha virt. eigenvalues -- 0.67637 0.68252 0.68611 0.68862 0.69633 Alpha virt. eigenvalues -- 0.70309 0.70415 0.71235 0.71760 0.72124 Alpha virt. eigenvalues -- 0.72687 0.72878 0.73128 0.73353 0.73997 Alpha virt. eigenvalues -- 0.74415 0.74597 0.75230 0.75313 0.75608 Alpha virt. eigenvalues -- 0.76191 0.76365 0.76910 0.76977 0.77206 Alpha virt. eigenvalues -- 0.77395 0.77696 0.77963 0.78260 0.78816 Alpha virt. eigenvalues -- 0.78929 0.79263 0.79537 0.79609 0.79816 Alpha virt. eigenvalues -- 0.80070 0.80209 0.80779 0.81194 0.81835 Alpha virt. eigenvalues -- 0.82020 0.82336 0.82473 0.82788 0.83262 Alpha virt. eigenvalues -- 0.83540 0.84318 0.84559 0.85026 0.85328 Alpha virt. eigenvalues -- 0.85459 0.85734 0.86232 0.86535 0.86762 Alpha virt. eigenvalues -- 0.86923 0.87441 0.87551 0.88205 0.88604 Alpha virt. eigenvalues -- 0.88918 0.89236 0.89379 0.90010 0.90139 Alpha virt. eigenvalues -- 0.90265 0.91185 0.91531 0.91832 0.92034 Alpha virt. eigenvalues -- 0.92954 0.93398 0.93739 0.94631 0.95166 Alpha virt. eigenvalues -- 0.95360 0.95737 0.95865 0.96465 0.96570 Alpha virt. eigenvalues -- 0.97561 0.97917 0.98240 0.98520 0.98906 Alpha virt. eigenvalues -- 0.99868 1.00195 1.00639 1.00946 1.01328 Alpha virt. eigenvalues -- 1.01716 1.02390 1.02670 1.02965 1.03115 Alpha virt. eigenvalues -- 1.03437 1.04552 1.04805 1.05188 1.05745 Alpha virt. eigenvalues -- 1.06109 1.07067 1.07575 1.08687 1.08948 Alpha virt. eigenvalues -- 1.09094 1.09624 1.10237 1.10742 1.11207 Alpha virt. eigenvalues -- 1.11618 1.12837 1.13157 1.13656 1.14448 Alpha virt. eigenvalues -- 1.15388 1.16013 1.16298 1.17258 1.17996 Alpha virt. eigenvalues -- 1.19102 1.19350 1.19907 1.20031 1.20245 Alpha virt. eigenvalues -- 1.22095 1.22585 1.22724 1.23418 1.23908 Alpha virt. eigenvalues -- 1.24505 1.25030 1.25602 1.26285 1.26601 Alpha virt. eigenvalues -- 1.27688 1.28418 1.28587 1.29023 1.29465 Alpha virt. eigenvalues -- 1.29633 1.30205 1.30878 1.31479 1.32000 Alpha virt. eigenvalues -- 1.32754 1.33195 1.34093 1.34403 1.34916 Alpha virt. eigenvalues -- 1.35405 1.36296 1.36927 1.37258 1.37842 Alpha virt. eigenvalues -- 1.38650 1.39246 1.40029 1.40377 1.40878 Alpha virt. eigenvalues -- 1.41694 1.42777 1.43620 1.43935 1.44359 Alpha virt. eigenvalues -- 1.44634 1.45218 1.45767 1.46946 1.47503 Alpha virt. eigenvalues -- 1.47920 1.48373 1.49524 1.50102 1.50271 Alpha virt. eigenvalues -- 1.51108 1.51435 1.51933 1.52344 1.52434 Alpha virt. eigenvalues -- 1.52680 1.53397 1.53601 1.54462 1.54722 Alpha virt. eigenvalues -- 1.55374 1.55876 1.56414 1.57143 1.58329 Alpha virt. eigenvalues -- 1.58481 1.58661 1.58863 1.59860 1.60066 Alpha virt. eigenvalues -- 1.60446 1.60844 1.61055 1.61647 1.62182 Alpha virt. eigenvalues -- 1.62733 1.62873 1.63480 1.64281 1.64794 Alpha virt. eigenvalues -- 1.65397 1.65785 1.66517 1.66683 1.67568 Alpha virt. eigenvalues -- 1.68050 1.68417 1.69170 1.69387 1.69854 Alpha virt. eigenvalues -- 1.70071 1.70529 1.70902 1.71634 1.72054 Alpha virt. eigenvalues -- 1.72487 1.72794 1.73380 1.74082 1.74209 Alpha virt. eigenvalues -- 1.74487 1.74894 1.75007 1.75508 1.76155 Alpha virt. eigenvalues -- 1.76379 1.76689 1.77098 1.77189 1.77609 Alpha virt. eigenvalues -- 1.78451 1.78988 1.79114 1.79328 1.80182 Alpha virt. eigenvalues -- 1.80438 1.80862 1.81477 1.81774 1.82305 Alpha virt. eigenvalues -- 1.82689 1.83495 1.84134 1.84692 1.84948 Alpha virt. eigenvalues -- 1.85762 1.86032 1.86132 1.86978 1.87054 Alpha virt. eigenvalues -- 1.88129 1.88951 1.89540 1.89808 1.89897 Alpha virt. eigenvalues -- 1.90129 1.90393 1.90977 1.91489 1.91969 Alpha virt. eigenvalues -- 1.92658 1.93341 1.93444 1.93623 1.93920 Alpha virt. eigenvalues -- 1.94014 1.94576 1.95263 1.95850 1.96104 Alpha virt. eigenvalues -- 1.96712 1.97407 1.98063 1.98099 1.98464 Alpha virt. eigenvalues -- 1.99706 2.00366 2.00899 2.01248 2.01611 Alpha virt. eigenvalues -- 2.01801 2.02288 2.02428 2.03148 2.03364 Alpha virt. eigenvalues -- 2.03444 2.03951 2.04485 2.04909 2.05479 Alpha virt. eigenvalues -- 2.05736 2.06089 2.06263 2.07166 2.07849 Alpha virt. eigenvalues -- 2.08321 2.08952 2.09718 2.10155 2.10931 Alpha virt. eigenvalues -- 2.11679 2.12297 2.12788 2.13728 2.13925 Alpha virt. eigenvalues -- 2.14715 2.15503 2.15561 2.16081 2.16931 Alpha virt. eigenvalues -- 2.17730 2.17968 2.18535 2.19094 2.19699 Alpha virt. eigenvalues -- 2.20047 2.20750 2.21330 2.21567 2.21811 Alpha virt. eigenvalues -- 2.22042 2.22498 2.23441 2.23646 2.25023 Alpha virt. eigenvalues -- 2.25849 2.26001 2.26507 2.27065 2.27413 Alpha virt. eigenvalues -- 2.28140 2.29243 2.30080 2.31250 2.32162 Alpha virt. eigenvalues -- 2.32513 2.33922 2.35041 2.35642 2.36513 Alpha virt. eigenvalues -- 2.37385 2.37585 2.38076 2.38969 2.39367 Alpha virt. eigenvalues -- 2.39680 2.40214 2.40335 2.40972 2.41740 Alpha virt. eigenvalues -- 2.42096 2.42879 2.44029 2.44771 2.45308 Alpha virt. eigenvalues -- 2.45667 2.45991 2.46737 2.46946 2.47288 Alpha virt. eigenvalues -- 2.47617 2.48844 2.49644 2.51326 2.52036 Alpha virt. eigenvalues -- 2.52337 2.52480 2.53530 2.54179 2.54374 Alpha virt. eigenvalues -- 2.55747 2.55862 2.56728 2.57451 2.57915 Alpha virt. eigenvalues -- 2.60059 2.60408 2.60603 2.61775 2.62320 Alpha virt. eigenvalues -- 2.62818 2.62948 2.63722 2.64220 2.64432 Alpha virt. eigenvalues -- 2.65956 2.66197 2.68651 2.70072 2.70568 Alpha virt. eigenvalues -- 2.71474 2.71813 2.73066 2.73903 2.75039 Alpha virt. eigenvalues -- 2.76782 2.77154 2.79325 2.80466 2.81260 Alpha virt. eigenvalues -- 2.81798 2.82335 2.83506 2.85177 2.85664 Alpha virt. eigenvalues -- 2.86768 2.87084 2.87998 2.88667 2.90028 Alpha virt. eigenvalues -- 2.90325 2.90582 2.91093 2.92015 2.92631 Alpha virt. eigenvalues -- 2.93190 2.93541 2.94832 2.96364 2.97195 Alpha virt. eigenvalues -- 2.98509 2.99791 3.00416 3.02106 3.02639 Alpha virt. eigenvalues -- 3.03636 3.05659 3.08244 3.10339 3.10660 Alpha virt. eigenvalues -- 3.11070 3.15362 3.64282 3.71412 3.73570 Alpha virt. eigenvalues -- 3.76502 3.77616 3.78604 3.83196 3.85421 Alpha virt. eigenvalues -- 3.86752 3.87787 3.91085 3.93668 3.95306 Alpha virt. eigenvalues -- 3.97222 3.99212 4.00842 4.02575 4.05072 Alpha virt. eigenvalues -- 4.06247 4.10558 4.12020 4.16464 4.17195 Alpha virt. eigenvalues -- 4.17295 4.18983 4.19883 4.20712 4.22559 Alpha virt. eigenvalues -- 4.22883 4.25905 4.26245 4.29441 4.30964 Alpha virt. eigenvalues -- 4.31839 4.35631 4.38762 4.41961 4.42263 Alpha virt. eigenvalues -- 4.43753 4.46329 4.48503 4.50725 4.53251 Alpha virt. eigenvalues -- 4.55670 4.59121 4.60226 4.61269 4.63571 Alpha virt. eigenvalues -- 4.66301 4.66652 4.81188 4.92152 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.320150 2 C 0.361930 3 C 0.058435 4 C 0.082424 5 C -0.197950 6 H 0.165232 7 H 0.165022 8 H 0.163457 9 H 0.212861 10 O -0.534392 11 O -0.552298 12 O -0.634315 13 H 0.416987 14 O -0.618443 15 H 0.403547 16 C 0.600631 17 O -0.426387 18 O -0.491397 19 C -0.238938 20 H 0.181031 21 H 0.199004 22 H 0.182449 23 C 0.019099 24 C 0.310433 25 C 0.089634 26 C 0.102586 27 C 0.107989 28 H 0.205794 29 H 0.156948 30 H 0.175523 31 H 0.184390 32 H 0.184913 33 O -0.500846 34 O -0.529866 35 O -0.672731 36 H 0.441132 37 O -0.632537 38 H 0.419199 39 C 0.671041 40 O -0.440499 41 O -0.513206 42 C 0.053533 43 C 0.370982 44 C 0.050578 45 C 0.127918 46 C 0.029846 47 H 0.214404 48 H 0.168819 49 H 0.186024 50 H 0.221718 51 H 0.168467 52 O -0.564102 53 O -0.520860 54 O -0.635848 55 H 0.424349 56 O -0.641058 57 H 0.423519 58 C 0.644420 59 O -0.472038 60 O -0.457480 61 C -0.239326 62 H 0.201659 63 H 0.186720 64 H 0.184993 65 C 0.023743 66 C 0.285514 67 C 0.100764 68 C 0.104671 69 C 0.084746 70 H 0.184541 71 H 0.163152 72 H 0.166892 73 H 0.174851 74 H 0.166348 75 O -0.479070 76 O -0.629155 77 H 0.420296 78 O -0.615658 79 H 0.409878 80 O -0.666805 81 H 0.442677 82 C 0.640385 83 O -0.429537 84 O -0.493771 85 C -0.227112 86 H 0.174269 87 H 0.186535 88 H 0.180576 89 C -0.244826 90 H 0.191292 91 H 0.197378 92 H 0.190838 93 K 0.571316 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320150 2 C 0.574791 3 C 0.223667 4 C 0.247446 5 C -0.034493 10 O -0.534392 11 O -0.552298 12 O -0.217328 14 O -0.214896 16 C 0.600631 17 O -0.426387 18 O -0.491397 19 C 0.323546 23 C 0.224893 24 C 0.495346 25 C 0.246582 26 C 0.278109 27 C 0.292379 33 O -0.500846 34 O -0.529866 35 O -0.231599 37 O -0.213338 39 C 0.671041 40 O -0.440499 41 O -0.513206 42 C 0.267936 43 C 0.539449 44 C 0.219398 45 C 0.313942 46 C 0.251564 52 O -0.564102 53 O -0.520860 54 O -0.211499 56 O -0.217539 58 C 0.644420 59 O -0.472038 60 O -0.457480 61 C 0.334047 65 C 0.208284 66 C 0.451861 67 C 0.263916 68 C 0.271563 69 C 0.259597 75 O -0.479070 76 O -0.208859 78 O -0.205780 80 O -0.224128 82 C 0.640385 83 O -0.429537 84 O -0.493771 85 C 0.314269 89 C 0.334682 93 K 0.571316 APT charges: 1 1 C 0.356738 2 C 0.805989 3 C 0.351297 4 C 0.541891 5 C -0.249283 6 H -0.040863 7 H -0.059786 8 H 0.043378 9 H 0.024874 10 O -0.806459 11 O -0.843060 12 O -0.566789 13 H 0.282503 14 O -0.601201 15 H 0.271515 16 C 1.380484 17 O -0.836304 18 O -0.961555 19 C 0.450833 20 H 0.004412 21 H 0.008405 22 H -0.009351 23 C 0.383457 24 C 0.889487 25 C 0.323599 26 C 0.427614 27 C 0.488553 28 H -0.010848 29 H -0.039736 30 H -0.032661 31 H -0.047294 32 H 0.003934 33 O -0.771921 34 O -0.857639 35 O -0.712565 36 H 0.416194 37 O -0.627168 38 H 0.279255 39 C 1.085378 40 O -0.860344 41 O -0.743999 42 C 0.350417 43 C 0.967313 44 C 0.321469 45 C 0.429009 46 C 0.436950 47 H 0.003996 48 H -0.039571 49 H -0.041672 50 H 0.033711 51 H -0.050422 52 O -0.854230 53 O -0.898424 54 O -0.590159 55 H 0.292505 56 O -0.629307 57 H 0.257256 58 C 1.015269 59 O -0.816740 60 O -0.658660 61 C 0.467901 62 H 0.004633 63 H -0.016219 64 H 0.011885 65 C 0.366155 66 C 0.881290 67 C 0.383634 68 C 0.415463 69 C 0.426279 70 H -0.021515 71 H -0.020049 72 H -0.017501 73 H -0.032130 74 H -0.066487 75 O -0.777866 76 O -0.660876 77 H 0.279372 78 O -0.609827 79 H 0.294243 80 O -0.742938 81 H 0.349785 82 C 1.117583 83 O -0.857241 84 O -0.721240 85 C 0.491975 86 H -0.018158 87 H 0.006863 88 H -0.013368 89 C 0.472733 90 H -0.005552 91 H 0.018711 92 H -0.007641 93 K 0.930429 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356738 2 C 0.830862 3 C 0.310434 4 C 0.482104 5 C -0.205906 10 O -0.806459 11 O -0.843060 12 O -0.284286 14 O -0.329686 16 C 1.380484 17 O -0.836304 18 O -0.961555 19 C 0.454299 23 C 0.372609 24 C 0.893421 25 C 0.283863 26 C 0.394953 27 C 0.441259 33 O -0.771921 34 O -0.857639 35 O -0.296371 37 O -0.347913 39 C 1.085378 40 O -0.860344 41 O -0.743999 42 C 0.354413 43 C 0.916892 44 C 0.281898 45 C 0.387337 46 C 0.470661 52 O -0.854230 53 O -0.898424 54 O -0.297653 56 O -0.372050 58 C 1.015269 59 O -0.816740 60 O -0.658660 61 C 0.468200 65 C 0.344640 66 C 0.814804 67 C 0.363584 68 C 0.397962 69 C 0.394150 75 O -0.777866 76 O -0.381504 78 O -0.315585 80 O -0.393153 82 C 1.117583 83 O -0.857241 84 O -0.721240 85 C 0.467313 89 C 0.478252 93 K 0.930429 Electronic spatial extent (au): = 35340.6282 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9878 Y= -0.7935 Z= 4.4653 Tot= 4.6415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.3120 YY= -252.8968 ZZ= -256.8151 XY= -10.3731 XZ= 20.0633 YZ= -18.6065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.6959 YY= -13.8888 ZZ= -17.8071 XY= -10.3731 XZ= 20.0633 YZ= -18.6065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 96.8755 YYY= -99.3434 ZZZ= 353.8137 XYY= -36.6614 XXY= -28.7201 XXZ= 285.3428 XZZ= -79.9075 YZZ= -45.8272 YYZ= 22.8050 XYZ= 95.3178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22512.7976 YYYY= -6182.4130 ZZZZ= -9340.3617 XXXY= -578.5915 XXXZ= -659.6940 YYYX= -1046.4609 YYYZ= 364.2600 ZZZX= -1683.8504 ZZZY= 280.9208 XXYY= -4677.1981 XXZZ= -4560.8826 YYZZ= -2325.3983 XXYZ= -120.3551 YYXZ= -220.8064 ZZXY= 92.2187 N-N= 9.277056124686D+03 E-N=-2.672655411316D+04 KE= 3.470064162576D+03 Exact polarizability: 403.394 -0.141 351.406 19.647 -15.802 356.166 Approx polarizability: 538.933 12.104 488.897 0.534 -1.938 523.452 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 22:54:05 2014, MaxMem= 1048576000 cpu: 14.6 (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 Oct 23 22:54:07 2014, MaxMem= 1048576000 cpu: 17.5 (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 Oct 23 22:54:08 2014, MaxMem= 1048576000 cpu: 0.2 (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 Oct 23 23:24:37 2014, MaxMem= 1048576000 cpu: 14606.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.88622111D-01-3.12181226D-01 1.75676611D+00 Polarizability= 4.03393890D+02-1.40526471D-01 3.51405651D+02 1.96473521D+01-1.58020509D+01 3.56165784D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0021 -0.0019 -0.0018 1.5887 2.3669 5.4291 Low frequencies --- 10.9576 16.3721 20.3289 Diagonal vibrational polarizability: 371.9248365 235.1829198 280.8485749 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 -- 10.7500 16.1046 20.2712 Red. masses -- 6.9284 6.0117 6.2795 Frc consts -- 0.0005 0.0009 0.0015 IR Inten -- 0.0789 0.0267 0.6435 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.01 0.01 0.05 0.02 -0.03 0.05 0.01 2 6 0.05 0.00 0.04 0.01 0.01 0.02 0.00 -0.07 -0.01 3 6 0.07 0.00 0.07 0.01 0.03 0.01 -0.05 -0.12 -0.04 4 6 0.11 -0.01 0.07 0.01 0.07 0.02 -0.03 -0.09 -0.02 5 6 0.13 -0.01 0.04 0.01 0.08 0.02 -0.05 0.02 -0.01 6 1 0.06 0.00 0.10 0.01 0.03 0.01 -0.02 -0.20 -0.04 7 1 0.13 -0.01 0.09 0.01 0.08 0.01 -0.07 -0.13 -0.05 8 1 0.15 -0.02 0.04 0.01 0.11 0.01 -0.07 0.08 -0.02 9 1 0.05 -0.01 0.05 0.01 0.01 0.04 0.06 -0.07 -0.02 10 8 0.07 0.00 0.01 0.01 0.01 0.03 -0.01 -0.02 0.02 11 8 0.02 -0.01 0.03 0.02 -0.01 0.01 -0.01 -0.05 0.00 12 8 0.08 -0.01 0.07 0.02 0.04 -0.02 -0.14 -0.11 -0.07 13 1 0.06 0.00 0.07 0.02 0.02 -0.03 -0.14 -0.12 -0.07 14 8 0.10 -0.01 0.08 0.00 0.07 0.05 0.08 -0.12 0.01 15 1 0.12 -0.01 0.08 0.00 0.09 0.06 0.09 -0.11 0.01 16 6 0.12 -0.01 -0.02 0.01 0.06 0.01 -0.06 0.13 0.01 17 8 0.15 -0.02 -0.04 0.01 0.09 0.02 -0.07 0.23 0.04 18 8 0.10 0.00 -0.03 0.01 0.04 0.00 -0.07 0.11 -0.02 19 6 0.17 -0.04 -0.04 0.00 0.11 0.05 -0.03 0.25 0.10 20 1 0.16 -0.03 -0.03 0.00 0.09 0.07 0.01 0.19 0.14 21 1 0.19 -0.04 -0.07 0.00 0.12 0.07 -0.02 0.31 0.14 22 1 0.19 -0.05 -0.01 0.00 0.13 0.04 -0.06 0.27 0.07 23 6 -0.02 -0.01 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.03 24 6 0.00 0.00 -0.03 0.01 -0.02 0.00 0.01 0.00 0.01 25 6 0.01 0.00 -0.02 0.01 -0.02 0.03 0.02 -0.01 -0.01 26 6 -0.01 -0.01 0.02 0.00 -0.04 0.03 0.03 -0.01 -0.02 27 6 -0.01 -0.01 0.02 0.00 -0.04 0.01 0.01 -0.02 0.00 28 1 -0.05 -0.02 -0.01 -0.01 -0.07 -0.02 0.00 0.02 0.03 29 1 0.03 -0.01 -0.01 0.02 -0.01 0.03 0.02 -0.01 -0.01 30 1 -0.04 -0.01 0.01 -0.01 -0.06 0.03 0.04 0.01 -0.01 31 1 -0.02 -0.01 0.05 0.00 -0.05 0.02 0.01 -0.02 -0.01 32 1 0.01 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 33 8 -0.02 0.00 -0.03 0.00 -0.04 -0.01 0.01 0.01 0.02 34 8 0.01 0.01 -0.04 0.01 -0.01 0.00 0.02 0.00 0.00 35 8 0.00 0.01 -0.03 0.01 -0.03 0.03 0.03 0.00 -0.01 36 1 0.01 0.01 -0.05 0.02 -0.02 0.03 0.03 0.00 -0.01 37 8 0.00 -0.01 0.04 0.01 -0.04 0.06 0.04 -0.03 -0.04 38 1 -0.01 -0.01 0.04 0.00 -0.04 0.07 0.05 -0.02 -0.05 39 6 -0.02 0.00 -0.02 0.00 -0.03 -0.05 -0.01 -0.01 0.05 40 8 -0.03 -0.01 0.00 0.00 -0.04 -0.06 -0.03 -0.03 0.10 41 8 -0.01 0.01 -0.04 0.00 -0.01 -0.06 0.00 -0.01 0.04 42 6 0.00 0.01 -0.04 0.00 0.00 -0.02 0.00 0.02 -0.01 43 6 -0.02 0.02 -0.03 0.01 0.01 -0.02 0.02 0.01 -0.02 44 6 -0.01 0.02 -0.03 0.02 0.01 -0.02 0.03 0.02 -0.03 45 6 0.01 0.02 -0.04 0.02 0.00 -0.01 0.02 0.02 -0.02 46 6 0.00 0.01 -0.04 0.01 -0.01 -0.01 0.01 0.01 -0.01 47 1 0.01 0.01 -0.04 0.00 0.00 -0.02 0.00 0.03 -0.02 48 1 -0.01 0.02 -0.02 0.04 0.02 -0.02 0.04 0.02 -0.04 49 1 0.02 0.02 -0.04 0.01 0.00 -0.01 0.02 0.02 -0.03 50 1 0.00 0.01 -0.04 0.00 -0.01 -0.01 0.00 0.01 -0.01 51 1 -0.04 0.02 -0.05 0.01 0.00 -0.02 0.02 0.00 -0.02 52 8 0.00 0.02 -0.04 0.00 0.01 -0.02 0.01 0.02 -0.01 53 8 -0.04 0.02 -0.01 0.00 0.03 -0.02 0.02 0.02 -0.02 54 8 0.00 0.02 -0.01 0.02 0.03 -0.03 0.02 0.03 -0.04 55 1 0.00 0.02 0.00 0.02 0.03 -0.03 0.02 0.03 -0.04 56 8 0.01 0.01 -0.05 0.03 0.00 0.00 0.03 0.01 -0.02 57 1 0.01 0.01 -0.05 0.04 0.00 0.01 0.04 0.01 -0.03 58 6 0.00 0.01 -0.05 -0.01 -0.01 -0.02 -0.01 0.02 -0.01 59 8 0.00 0.01 -0.06 -0.01 0.00 -0.03 0.00 0.02 -0.01 60 8 0.00 0.00 -0.05 -0.01 -0.02 -0.02 -0.02 0.01 -0.01 61 6 -0.01 0.00 -0.07 -0.02 -0.01 -0.04 -0.02 0.01 -0.01 62 1 -0.02 0.00 -0.07 -0.02 -0.02 -0.04 -0.04 0.01 -0.02 63 1 -0.01 0.00 -0.06 -0.02 -0.02 -0.03 -0.03 0.01 0.01 64 1 -0.01 0.01 -0.08 -0.02 0.00 -0.05 -0.01 0.02 -0.01 65 6 -0.11 0.00 0.03 -0.01 -0.05 0.00 0.00 -0.02 -0.01 66 6 -0.05 -0.04 0.08 -0.05 0.02 0.13 0.05 -0.05 0.01 67 6 0.00 -0.01 0.04 -0.05 0.03 0.13 0.07 -0.02 0.00 68 6 -0.03 0.02 -0.01 -0.05 -0.03 0.07 0.05 0.01 -0.01 69 6 -0.07 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.01 -0.02 70 1 -0.14 0.00 0.03 -0.04 -0.11 0.02 0.00 -0.02 -0.01 71 1 0.03 -0.01 0.04 -0.01 0.09 0.12 0.07 -0.02 0.00 72 1 -0.06 0.03 -0.02 -0.09 -0.07 0.08 0.05 0.01 -0.01 73 1 -0.10 0.04 -0.05 -0.01 -0.07 -0.01 0.00 0.03 -0.03 74 1 -0.03 -0.06 0.11 -0.05 0.08 0.17 0.05 -0.08 0.02 75 8 -0.08 -0.03 0.08 -0.01 0.02 0.05 0.01 -0.05 0.00 76 8 -0.08 -0.03 0.07 -0.11 -0.05 0.16 0.05 -0.06 0.01 77 1 -0.10 -0.05 0.10 -0.12 -0.05 0.17 0.04 -0.08 0.02 78 8 0.03 -0.01 0.04 -0.09 0.04 0.21 0.10 -0.02 0.01 79 1 0.01 -0.01 0.05 -0.12 -0.01 0.22 0.10 -0.03 0.01 80 8 0.01 0.04 -0.05 -0.03 -0.03 0.05 0.07 0.03 -0.02 81 1 0.03 0.03 -0.04 0.00 -0.01 0.05 0.06 0.02 -0.02 82 6 -0.15 -0.01 0.04 0.03 -0.05 -0.09 -0.04 -0.03 -0.01 83 8 -0.18 -0.03 0.10 0.05 -0.04 -0.15 -0.06 -0.06 0.01 84 8 -0.16 0.02 -0.01 0.05 -0.07 -0.11 -0.06 0.00 -0.04 85 6 -0.22 -0.03 0.11 0.08 -0.05 -0.24 -0.10 -0.06 0.01 86 1 -0.18 -0.03 0.10 0.07 0.00 -0.27 -0.09 -0.05 0.00 87 1 -0.23 -0.06 0.17 0.09 -0.04 -0.28 -0.11 -0.09 0.03 88 1 -0.27 -0.02 0.08 0.11 -0.12 -0.25 -0.13 -0.05 -0.01 89 6 -0.03 -0.01 -0.01 -0.01 -0.03 -0.09 -0.04 -0.05 0.13 90 1 -0.04 -0.01 -0.04 -0.01 -0.03 -0.11 -0.06 -0.03 0.13 91 1 -0.04 -0.02 0.00 -0.01 -0.04 -0.10 -0.05 -0.05 0.15 92 1 -0.01 0.00 -0.01 0.00 0.00 -0.09 -0.02 -0.08 0.13 93 19 0.01 0.03 -0.06 -0.01 0.01 -0.03 0.04 0.03 -0.01 4 5 6 A A A Frequencies -- 27.3064 31.0941 34.2352 Red. masses -- 5.7790 6.3110 6.7111 Frc consts -- 0.0025 0.0036 0.0046 IR Inten -- 0.6509 0.4054 1.8215 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.03 -0.03 0.01 0.00 0.08 -0.02 2 6 0.01 0.00 -0.02 -0.02 -0.01 0.00 -0.01 0.06 -0.02 3 6 0.00 -0.05 0.00 0.00 0.05 -0.02 -0.03 -0.01 -0.01 4 6 0.03 -0.09 -0.01 -0.03 0.09 0.00 -0.01 -0.04 -0.03 5 6 0.03 -0.06 -0.02 -0.03 0.04 0.00 0.00 -0.06 -0.02 6 1 0.00 -0.07 0.01 0.00 0.08 -0.02 -0.02 -0.04 -0.01 7 1 0.02 -0.12 0.01 -0.01 0.13 -0.02 0.00 -0.06 0.00 8 1 0.03 -0.10 -0.01 -0.03 0.07 0.00 -0.01 -0.20 0.00 9 1 0.04 -0.01 -0.02 -0.06 0.00 0.01 0.08 0.01 0.06 10 8 0.02 0.05 -0.03 -0.03 -0.07 0.02 0.03 0.25 -0.05 11 8 -0.05 0.01 -0.02 0.04 -0.03 0.00 -0.14 0.01 -0.08 12 8 -0.05 -0.05 0.03 0.06 0.05 -0.04 -0.08 0.00 0.01 13 1 -0.07 -0.03 0.03 0.09 0.02 -0.05 -0.15 0.03 0.01 14 8 0.07 -0.10 -0.03 -0.10 0.10 0.02 0.00 -0.04 -0.05 15 1 0.08 -0.11 -0.04 -0.11 0.12 0.03 -0.02 -0.05 -0.06 16 6 0.02 0.02 -0.03 -0.02 -0.06 0.01 -0.01 0.05 0.02 17 8 0.04 0.00 -0.04 -0.04 -0.06 0.02 -0.01 -0.07 -0.01 18 8 0.00 0.06 -0.02 0.00 -0.09 0.01 -0.01 0.12 0.10 19 6 0.08 -0.03 -0.07 -0.08 -0.03 0.03 0.01 -0.18 -0.14 20 1 0.09 -0.03 -0.08 -0.09 -0.02 0.03 0.03 -0.12 -0.22 21 1 0.10 -0.02 -0.09 -0.09 -0.05 0.04 0.02 -0.21 -0.20 22 1 0.08 -0.07 -0.05 -0.07 0.00 0.02 0.00 -0.28 -0.09 23 6 0.00 0.04 0.01 0.03 -0.05 0.00 0.00 -0.04 -0.03 24 6 -0.01 0.03 0.00 0.02 -0.04 0.02 -0.02 -0.01 0.01 25 6 -0.01 0.03 -0.01 0.03 -0.04 0.02 -0.02 -0.01 0.07 26 6 0.00 0.03 -0.02 0.03 -0.05 0.02 -0.01 -0.04 0.04 27 6 -0.01 0.03 -0.02 0.03 -0.05 0.01 -0.02 -0.03 -0.04 28 1 0.00 0.05 0.01 0.03 -0.06 0.00 0.01 -0.04 -0.03 29 1 -0.03 0.03 -0.01 0.03 -0.04 0.02 -0.03 0.03 0.08 30 1 0.01 0.05 -0.02 0.02 -0.07 0.02 0.01 -0.08 0.04 31 1 0.00 0.04 -0.03 0.02 -0.06 0.01 0.01 -0.06 -0.10 32 1 -0.02 0.03 0.00 0.02 -0.03 0.01 -0.02 0.04 -0.02 33 8 0.00 0.03 0.00 0.02 -0.05 0.01 -0.01 -0.06 -0.03 34 8 -0.02 0.03 0.02 0.02 -0.03 0.02 -0.02 0.00 0.03 35 8 -0.01 0.02 0.00 0.04 -0.04 0.02 -0.01 -0.05 0.11 36 1 -0.03 0.01 0.02 0.05 -0.02 0.01 -0.01 -0.01 0.12 37 8 -0.01 0.03 -0.05 0.03 -0.05 0.04 -0.01 -0.03 0.06 38 1 0.00 0.03 -0.05 0.02 -0.05 0.05 -0.01 -0.04 0.09 39 6 -0.01 0.03 0.02 0.03 -0.05 -0.01 0.02 -0.05 -0.02 40 8 -0.01 0.03 0.03 0.04 -0.04 -0.03 0.05 -0.01 -0.06 41 8 -0.01 0.03 0.02 0.02 -0.05 0.00 0.01 -0.08 0.00 42 6 0.02 -0.04 0.03 -0.01 0.04 0.02 -0.03 0.01 0.01 43 6 -0.03 0.01 0.05 0.01 0.02 0.01 0.01 0.04 0.00 44 6 -0.05 -0.02 0.10 0.04 0.04 -0.02 0.02 0.04 0.01 45 6 -0.04 -0.02 0.09 0.06 0.03 -0.02 0.00 0.01 0.04 46 6 -0.01 -0.02 0.04 0.02 0.01 0.00 -0.02 0.00 0.03 47 1 0.02 -0.07 0.05 0.00 0.07 0.01 -0.03 0.02 0.01 48 1 -0.08 0.00 0.12 0.06 0.03 -0.03 0.05 0.05 0.01 49 1 -0.03 -0.06 0.11 0.07 0.06 -0.03 -0.02 -0.01 0.04 50 1 0.01 -0.03 0.04 0.02 0.02 0.00 -0.02 -0.02 0.03 51 1 -0.03 0.05 0.05 0.01 -0.01 0.01 0.03 0.03 0.02 52 8 0.01 -0.02 0.02 -0.02 0.03 0.03 -0.04 0.03 0.01 53 8 -0.02 0.00 0.05 0.00 0.04 0.01 0.02 0.07 -0.03 54 8 -0.03 -0.08 0.12 0.04 0.09 -0.01 0.00 0.06 -0.02 55 1 -0.04 -0.06 0.12 0.03 0.10 -0.01 0.00 0.06 -0.04 56 8 -0.07 0.01 0.09 0.08 -0.01 -0.04 0.02 0.02 0.09 57 1 -0.09 0.00 0.13 0.10 0.00 -0.08 0.02 0.03 0.10 58 6 0.05 -0.06 -0.01 -0.03 0.04 0.04 -0.06 -0.01 0.00 59 8 0.03 -0.04 -0.04 -0.03 0.03 0.05 -0.08 0.00 -0.01 60 8 0.08 -0.08 -0.02 -0.05 0.05 0.04 -0.05 -0.02 0.00 61 6 0.04 -0.06 -0.08 -0.04 0.04 0.07 -0.11 -0.02 -0.02 62 1 0.05 -0.07 -0.07 -0.04 0.05 0.07 -0.09 0.00 -0.01 63 1 0.04 -0.08 -0.10 -0.04 0.05 0.08 -0.09 -0.06 -0.05 64 1 0.01 -0.04 -0.09 -0.03 0.03 0.08 -0.15 -0.02 -0.02 65 6 0.00 0.02 0.03 -0.02 0.03 0.01 0.03 -0.01 -0.02 66 6 0.00 0.02 0.02 0.03 -0.01 -0.02 0.06 -0.02 0.02 67 6 0.01 0.01 0.00 0.05 0.00 -0.04 0.08 0.02 0.03 68 6 0.00 0.02 0.01 0.04 0.06 -0.02 0.06 0.04 0.01 69 6 -0.01 0.03 0.04 0.00 0.06 0.00 0.04 0.04 -0.01 70 1 0.00 0.02 0.04 -0.02 0.04 0.01 0.04 -0.02 -0.01 71 1 0.01 -0.01 0.01 0.04 -0.02 -0.03 0.07 0.05 0.02 72 1 0.00 0.04 0.00 0.06 0.08 -0.03 0.06 0.03 0.01 73 1 0.00 0.04 0.05 -0.02 0.09 -0.01 0.03 0.05 -0.01 74 1 0.00 0.01 0.02 0.04 -0.05 -0.03 0.07 -0.03 0.03 75 8 0.00 0.02 0.03 -0.01 -0.01 0.01 0.04 -0.02 -0.01 76 8 -0.01 0.04 0.01 0.05 0.02 -0.04 0.07 -0.05 0.03 77 1 -0.01 0.05 0.01 0.05 0.01 -0.03 0.07 -0.08 0.03 78 8 0.01 0.01 -0.02 0.10 0.00 -0.07 0.10 0.02 0.07 79 1 0.01 0.02 -0.03 0.10 0.02 -0.07 0.11 0.00 0.08 80 8 0.01 0.01 0.00 0.04 0.07 -0.02 0.07 0.06 0.01 81 1 0.01 0.00 0.00 0.02 0.06 -0.02 0.07 0.04 0.01 82 6 -0.02 0.02 0.02 -0.09 0.03 0.01 0.00 -0.01 -0.05 83 8 0.00 -0.03 -0.21 -0.09 -0.06 -0.17 -0.02 -0.02 0.04 84 8 -0.07 0.06 0.19 -0.15 0.10 0.14 0.00 0.00 -0.15 85 6 -0.02 -0.04 -0.26 -0.17 -0.07 -0.20 -0.04 -0.03 0.01 86 1 -0.23 -0.01 -0.20 -0.35 -0.04 -0.15 0.04 0.00 -0.03 87 1 0.01 -0.09 -0.47 -0.15 -0.15 -0.36 -0.06 -0.04 0.11 88 1 0.13 -0.02 -0.14 -0.06 -0.03 -0.10 -0.12 -0.05 -0.05 89 6 -0.02 0.02 0.04 0.04 -0.03 -0.04 0.07 -0.01 -0.05 90 1 -0.02 0.03 0.05 0.05 -0.04 -0.04 0.09 -0.02 -0.02 91 1 -0.02 0.02 0.05 0.05 -0.03 -0.05 0.09 0.02 -0.07 92 1 -0.01 0.01 0.04 0.03 -0.02 -0.04 0.04 -0.02 -0.05 93 19 0.01 0.04 -0.02 0.01 -0.03 0.05 0.03 0.02 0.04 7 8 9 A A A Frequencies -- 34.7517 42.0196 48.0131 Red. masses -- 6.9516 7.0558 5.4280 Frc consts -- 0.0049 0.0073 0.0074 IR Inten -- 2.5536 0.5805 0.5876 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.05 0.01 0.00 -0.04 0.01 0.09 -0.02 2 6 0.09 0.03 0.03 -0.03 -0.04 -0.01 -0.01 0.02 0.00 3 6 0.04 -0.04 0.01 -0.01 -0.01 0.01 -0.02 0.02 -0.02 4 6 0.04 -0.11 -0.01 0.02 0.03 0.03 0.00 0.08 0.01 5 6 0.01 -0.08 0.03 0.03 0.05 -0.01 0.01 0.07 -0.01 6 1 0.07 -0.06 -0.02 -0.03 -0.02 0.04 -0.01 -0.03 0.00 7 1 0.00 -0.16 0.00 0.03 0.06 0.03 0.02 0.12 0.00 8 1 -0.03 -0.17 0.05 0.06 0.09 -0.02 0.02 0.03 -0.01 9 1 0.16 0.01 0.06 -0.05 -0.04 0.00 0.04 -0.01 0.06 10 8 0.09 0.16 0.03 -0.02 -0.06 -0.02 0.01 0.14 -0.03 11 8 0.03 0.02 0.00 -0.03 -0.05 -0.02 -0.08 -0.02 -0.05 12 8 -0.01 -0.04 0.07 0.00 -0.01 -0.04 -0.06 0.03 -0.08 13 1 -0.02 0.00 0.09 -0.01 -0.04 -0.05 -0.11 -0.01 -0.10 14 8 0.10 -0.12 -0.08 0.01 0.03 0.08 -0.03 0.08 0.08 15 1 0.08 -0.15 -0.10 0.03 0.06 0.10 -0.04 0.12 0.10 16 6 0.01 0.08 0.12 0.03 0.02 -0.08 0.01 0.06 0.00 17 8 -0.03 0.08 0.13 0.07 0.02 -0.10 0.01 -0.02 -0.03 18 8 0.01 0.12 0.16 -0.01 0.03 -0.11 0.02 0.09 0.04 19 6 0.01 0.03 0.08 0.09 0.02 -0.08 0.01 -0.07 -0.10 20 1 0.05 0.03 0.05 0.07 0.02 -0.06 0.01 -0.03 -0.15 21 1 0.02 0.06 0.09 0.11 0.02 -0.10 0.01 -0.11 -0.14 22 1 -0.03 -0.02 0.08 0.12 0.02 -0.06 0.01 -0.13 -0.07 23 6 0.01 -0.02 -0.03 -0.06 -0.05 -0.04 -0.02 -0.03 -0.02 24 6 0.00 -0.01 -0.02 -0.04 0.00 -0.02 0.00 -0.01 -0.04 25 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.02 0.00 26 6 -0.01 -0.01 0.01 -0.02 -0.05 0.00 0.00 -0.04 0.01 27 6 0.01 0.00 0.00 -0.04 -0.06 -0.01 -0.02 -0.04 -0.03 28 1 0.00 -0.06 -0.04 -0.07 -0.08 -0.04 -0.03 0.01 -0.01 29 1 0.02 -0.01 0.00 0.02 -0.02 -0.01 0.03 0.00 0.01 30 1 -0.03 -0.03 0.01 -0.03 -0.07 0.00 -0.01 -0.07 0.01 31 1 0.00 0.00 0.02 -0.05 -0.09 -0.01 0.00 -0.07 -0.06 32 1 0.01 0.00 -0.02 -0.06 0.01 -0.03 0.01 0.01 -0.05 33 8 0.01 -0.02 -0.02 -0.05 -0.02 -0.04 -0.02 -0.04 -0.06 34 8 0.00 -0.02 -0.02 -0.04 0.05 0.00 0.01 0.01 -0.04 35 8 -0.01 0.00 -0.02 0.01 0.01 -0.02 0.00 -0.02 0.00 36 1 0.00 0.00 -0.04 0.02 0.01 -0.02 0.02 -0.01 -0.01 37 8 -0.02 0.01 0.05 0.00 -0.07 0.03 0.01 -0.04 0.04 38 1 -0.04 0.00 0.04 0.02 -0.07 0.04 0.01 -0.05 0.05 39 6 0.01 0.00 -0.09 -0.09 -0.04 -0.08 0.00 -0.06 0.04 40 8 0.04 0.01 -0.15 -0.11 -0.08 -0.08 -0.04 -0.06 0.14 41 8 0.00 0.01 -0.07 -0.09 0.01 -0.10 0.04 -0.07 0.00 42 6 0.00 0.02 0.00 -0.01 0.05 0.07 0.03 0.00 -0.02 43 6 -0.01 -0.04 -0.01 -0.03 0.02 0.07 0.02 -0.04 -0.03 44 6 0.00 -0.02 -0.04 -0.04 0.03 0.05 0.02 -0.02 -0.05 45 6 0.01 0.00 -0.06 -0.03 0.04 0.03 0.01 -0.01 -0.04 46 6 0.00 0.01 -0.03 -0.01 0.05 0.03 0.02 0.01 -0.03 47 1 0.00 0.04 -0.01 0.01 0.06 0.09 0.02 0.00 -0.04 48 1 0.00 -0.04 -0.07 -0.04 0.01 0.04 0.03 -0.04 -0.06 49 1 0.01 0.03 -0.07 -0.02 0.04 0.04 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0.04 -0.02 0.00 0.03 87 1 0.01 -0.02 -0.09 0.04 -0.05 0.02 0.05 0.03 -0.06 88 1 0.06 0.01 0.04 0.04 -0.03 0.04 0.09 0.04 0.05 89 6 0.04 0.04 -0.21 -0.14 -0.07 -0.12 -0.03 -0.11 0.24 90 1 0.06 0.02 -0.22 -0.17 -0.05 -0.16 -0.07 -0.07 0.24 91 1 0.06 0.04 -0.25 -0.16 -0.11 -0.12 -0.06 -0.10 0.31 92 1 0.02 0.09 -0.21 -0.13 -0.03 -0.12 0.03 -0.18 0.24 93 19 -0.06 0.00 0.03 -0.04 0.10 -0.04 0.02 0.00 0.00 10 11 12 A A A Frequencies -- 54.8690 59.0037 62.7415 Red. masses -- 4.8929 5.6681 6.6213 Frc consts -- 0.0087 0.0116 0.0154 IR Inten -- 2.3356 1.0219 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.01 0.01 -0.03 0.02 -0.03 -0.04 0.04 2 6 0.05 0.02 0.00 0.02 -0.01 0.01 0.00 0.00 0.02 3 6 0.04 0.02 -0.02 0.02 -0.01 0.01 0.00 0.01 0.01 4 6 0.02 0.04 -0.01 0.00 -0.03 0.00 -0.04 -0.02 -0.01 5 6 0.02 0.02 0.00 0.00 -0.04 0.01 -0.05 -0.06 0.02 6 1 0.05 0.02 -0.03 0.02 0.01 -0.01 0.01 0.05 -0.02 7 1 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.04 -0.01 -0.01 8 1 0.01 -0.01 0.01 -0.01 -0.06 0.01 -0.07 -0.08 0.03 9 1 0.07 0.00 0.04 0.02 -0.01 0.01 0.00 0.00 0.02 10 8 0.06 0.08 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 11 8 0.03 -0.01 -0.02 0.02 -0.01 0.01 0.03 0.00 0.03 12 8 0.04 0.03 -0.03 0.03 -0.01 0.03 0.04 0.01 0.04 13 1 0.04 0.01 -0.04 0.03 0.00 0.03 0.06 0.02 0.05 14 8 0.00 0.04 0.00 0.00 -0.03 -0.03 -0.07 0.00 -0.05 15 1 -0.02 0.06 0.01 0.00 -0.04 -0.04 -0.09 -0.03 -0.06 16 6 0.02 0.01 0.05 0.00 -0.04 0.04 -0.04 -0.04 0.08 17 8 -0.02 0.01 0.07 -0.03 0.00 0.06 -0.07 -0.06 0.08 18 8 0.06 -0.01 0.07 0.03 -0.07 0.03 -0.03 -0.03 0.10 19 6 -0.05 0.02 0.06 -0.06 0.04 0.10 -0.09 -0.07 0.06 20 1 -0.04 0.02 0.05 -0.05 0.02 0.12 -0.07 -0.06 0.03 21 1 -0.06 0.01 0.08 -0.07 0.05 0.13 -0.10 -0.07 0.07 22 1 -0.06 0.03 0.05 -0.06 0.08 0.07 -0.11 -0.07 0.04 23 6 -0.02 0.00 -0.05 -0.05 -0.03 -0.05 -0.04 0.01 -0.01 24 6 0.00 0.01 -0.08 -0.05 -0.01 -0.08 0.02 0.08 -0.01 25 6 0.02 0.00 -0.07 -0.04 -0.02 -0.04 0.05 0.05 0.03 26 6 0.00 -0.01 -0.03 -0.06 -0.03 -0.01 0.04 0.00 0.04 27 6 0.00 -0.01 -0.03 -0.04 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0.39 0.11 -0.13 0.14 0.01 -0.03 65 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 66 6 0.01 -0.02 -0.04 0.02 0.01 -0.02 0.01 -0.01 0.02 67 6 -0.02 -0.01 0.00 0.00 0.04 0.02 0.04 -0.02 -0.02 68 6 -0.01 -0.01 0.04 0.01 0.05 0.03 0.03 0.00 -0.04 69 6 -0.01 -0.01 0.03 -0.01 0.05 0.02 0.02 0.00 -0.03 70 1 0.05 0.00 0.01 0.04 0.01 0.00 -0.03 -0.03 0.00 71 1 -0.05 0.00 -0.01 -0.02 0.06 0.01 0.06 -0.05 -0.01 72 1 0.01 -0.01 0.04 0.02 0.05 0.03 0.02 0.01 -0.04 73 1 0.00 -0.01 0.05 -0.01 0.06 0.04 0.01 0.01 -0.05 74 1 -0.01 -0.03 -0.08 0.01 0.01 -0.04 0.02 -0.01 0.05 75 8 0.00 -0.02 -0.04 0.00 0.01 -0.04 0.01 -0.01 0.04 76 8 0.06 -0.02 -0.03 0.05 0.00 0.00 -0.03 0.01 0.01 77 1 0.08 -0.03 -0.06 0.06 -0.02 -0.03 -0.05 0.02 0.04 78 8 -0.01 -0.01 0.01 0.02 0.04 0.04 0.06 -0.02 -0.06 79 1 0.02 -0.02 0.01 0.04 0.02 0.05 0.02 0.00 -0.07 80 8 -0.02 -0.01 0.06 0.00 0.06 0.03 0.03 0.00 -0.04 81 1 -0.03 0.01 0.05 0.00 0.07 0.03 0.03 0.00 -0.05 82 6 0.01 -0.01 0.02 0.00 0.02 -0.05 -0.02 -0.01 -0.03 83 8 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.04 -0.03 0.01 84 8 0.00 -0.01 0.04 0.00 0.02 -0.12 -0.02 -0.01 -0.10 85 6 0.01 -0.01 0.01 -0.02 0.01 -0.03 -0.06 -0.04 -0.04 86 1 -0.01 -0.02 0.03 0.05 0.04 -0.07 0.00 0.00 -0.08 87 1 0.01 -0.01 -0.01 -0.03 0.02 0.04 -0.07 -0.06 0.03 88 1 0.03 0.00 0.03 -0.08 -0.02 -0.09 -0.12 -0.07 -0.10 89 6 -0.05 -0.06 0.11 0.12 0.01 0.10 -0.19 -0.06 -0.04 90 1 -0.06 -0.03 0.14 0.12 -0.02 0.04 -0.24 -0.01 -0.05 91 1 -0.06 -0.05 0.13 0.10 0.05 0.18 -0.21 -0.12 -0.03 92 1 -0.04 -0.13 0.10 0.21 -0.01 0.10 -0.17 -0.05 -0.03 93 19 -0.02 -0.03 0.02 0.02 -0.08 -0.01 -0.05 -0.02 0.00 13 14 15 A A A Frequencies -- 67.1996 71.2760 74.0243 Red. masses -- 5.6608 5.6081 5.6005 Frc consts -- 0.0151 0.0168 0.0181 IR Inten -- 2.4652 2.4096 1.9106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.02 -0.02 0.01 -0.06 0.01 0.04 2 6 0.04 0.01 0.01 -0.02 0.02 0.01 -0.05 -0.05 0.04 3 6 0.01 0.01 -0.02 -0.01 0.02 0.01 -0.08 -0.08 0.03 4 6 -0.01 0.03 -0.01 -0.02 -0.02 0.00 -0.05 0.00 0.07 5 6 -0.02 0.04 0.01 -0.02 -0.05 0.00 -0.05 0.06 0.05 6 1 0.03 -0.02 -0.03 -0.02 0.05 0.01 -0.07 -0.15 0.05 7 1 -0.02 0.05 -0.03 -0.02 -0.03 0.01 -0.06 0.03 0.04 8 1 -0.03 0.04 0.01 -0.03 -0.08 0.01 -0.03 0.13 0.03 9 1 0.05 0.00 0.01 -0.03 0.02 0.01 -0.05 -0.04 0.01 10 8 0.02 0.03 0.03 -0.02 0.02 0.00 -0.06 -0.10 0.06 11 8 0.05 0.01 0.01 -0.02 0.01 0.00 -0.02 -0.02 0.07 12 8 -0.01 0.01 -0.04 0.01 0.01 0.05 -0.16 -0.06 -0.03 13 1 0.01 -0.01 -0.05 0.01 0.03 0.06 -0.13 -0.09 -0.04 14 8 -0.01 0.03 0.02 -0.04 -0.01 -0.05 -0.03 -0.02 0.17 15 1 -0.04 0.06 0.02 -0.03 -0.05 -0.06 -0.02 0.05 0.20 16 6 -0.02 0.04 0.07 -0.02 -0.02 0.01 -0.05 0.03 0.01 17 8 -0.03 -0.04 0.04 -0.02 -0.01 0.01 -0.01 -0.03 -0.02 18 8 -0.02 0.10 0.12 -0.02 -0.03 0.00 -0.09 0.08 0.03 19 6 -0.02 -0.12 -0.06 -0.02 0.00 0.03 0.02 -0.10 -0.09 20 1 0.01 -0.08 -0.13 -0.02 0.00 0.04 0.03 -0.07 -0.13 21 1 -0.02 -0.14 -0.08 -0.02 0.01 0.03 0.03 -0.11 -0.13 22 1 -0.05 -0.20 -0.04 -0.02 0.01 0.02 0.01 -0.17 -0.06 23 6 0.06 0.03 0.05 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0.09 -0.01 -0.15 0.02 0.00 -0.12 0.05 0.01 -0.07 62 1 0.03 -0.14 -0.22 -0.03 -0.06 -0.17 0.19 0.09 0.05 63 1 0.05 0.04 -0.05 -0.01 0.01 -0.05 0.12 -0.05 -0.26 64 1 0.21 0.04 -0.23 0.08 0.03 -0.16 -0.13 -0.02 -0.02 65 6 0.00 0.00 -0.01 0.04 0.00 -0.04 0.00 0.00 0.00 66 6 0.00 -0.02 -0.07 0.03 -0.02 -0.04 0.00 0.00 0.00 67 6 -0.05 0.01 0.00 -0.02 0.05 0.06 0.00 0.00 0.00 68 6 -0.03 0.01 0.04 -0.01 -0.02 0.02 0.00 0.00 0.00 69 6 -0.03 0.01 0.03 0.02 -0.03 -0.03 0.00 0.00 0.00 70 1 0.05 0.00 -0.01 0.07 0.06 -0.06 0.00 0.00 0.00 71 1 -0.10 0.03 -0.02 -0.03 0.17 0.02 0.00 0.00 0.00 72 1 -0.01 0.01 0.05 -0.04 -0.06 0.03 0.00 0.00 0.00 73 1 -0.02 0.00 0.04 0.03 -0.05 -0.03 0.00 0.00 0.00 74 1 -0.03 -0.03 -0.13 0.01 -0.01 -0.09 0.00 0.00 0.00 75 8 -0.02 -0.02 -0.08 0.01 -0.02 -0.11 0.00 0.00 0.00 76 8 0.08 -0.03 -0.06 0.12 -0.09 0.01 0.00 0.00 0.00 77 1 0.11 -0.05 -0.11 0.16 -0.13 -0.05 0.00 0.00 0.00 78 8 -0.04 0.01 0.02 -0.05 0.06 0.23 -0.01 0.00 0.00 79 1 0.02 -0.01 0.02 0.03 -0.06 0.26 -0.01 0.00 0.00 80 8 -0.05 0.01 0.06 0.00 -0.02 0.02 0.00 0.00 0.00 81 1 -0.06 0.02 0.06 0.02 0.01 0.01 0.00 0.01 0.00 82 6 -0.02 -0.01 -0.03 0.02 0.01 0.08 0.00 0.00 0.00 83 8 -0.03 -0.01 0.01 0.04 -0.01 -0.05 0.00 0.00 0.00 84 8 -0.01 0.00 -0.08 -0.02 0.04 0.29 0.00 0.00 0.01 85 6 -0.04 -0.02 -0.02 0.00 0.01 0.14 0.00 0.00 0.01 86 1 0.01 0.01 -0.05 -0.25 -0.11 0.30 -0.01 0.00 0.01 87 1 -0.05 -0.03 0.04 0.04 -0.02 -0.08 0.00 0.00 0.00 88 1 -0.09 -0.04 -0.07 0.18 0.18 0.34 0.01 0.01 0.02 89 6 -0.14 -0.07 0.02 -0.01 0.00 0.01 0.16 0.12 -0.11 90 1 -0.19 -0.01 0.03 -0.02 0.01 -0.01 0.23 0.03 -0.14 91 1 -0.16 -0.13 0.01 -0.02 0.00 0.03 0.19 0.18 -0.15 92 1 -0.15 -0.07 0.02 0.01 0.01 0.01 0.13 0.20 -0.11 93 19 -0.05 0.02 -0.01 0.00 -0.03 -0.03 0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 76.6187 79.6215 80.4442 Red. masses -- 7.2706 6.2590 6.5114 Frc consts -- 0.0251 0.0234 0.0248 IR Inten -- 0.3776 0.4495 2.9482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.04 -0.04 -0.06 -0.03 0.02 0.01 -0.02 2 6 0.03 -0.04 0.01 -0.09 0.06 0.00 0.01 -0.01 -0.02 3 6 0.05 0.04 -0.01 -0.02 0.09 0.05 0.00 -0.03 -0.02 4 6 -0.03 -0.01 -0.03 -0.04 -0.05 -0.01 0.03 0.01 0.00 5 6 -0.05 -0.03 0.02 -0.02 -0.15 -0.01 0.03 0.03 -0.02 6 1 0.04 0.13 -0.04 -0.06 0.22 0.04 0.00 -0.08 0.00 7 1 -0.04 -0.02 -0.04 -0.01 -0.08 0.06 0.02 0.01 -0.01 8 1 -0.07 0.07 0.00 -0.01 -0.24 0.01 0.04 0.04 -0.02 9 1 -0.05 0.00 -0.06 -0.13 0.05 0.03 0.03 -0.02 -0.01 10 8 -0.02 -0.20 0.06 -0.06 0.06 -0.05 0.01 0.01 -0.02 11 8 0.18 -0.01 0.06 -0.12 0.03 -0.03 -0.02 -0.01 -0.02 12 8 0.17 0.02 0.03 0.11 0.07 0.18 -0.05 -0.02 -0.06 13 1 0.23 0.02 0.04 0.06 0.14 0.20 -0.08 -0.04 -0.07 14 8 -0.05 0.01 -0.11 -0.11 -0.01 -0.16 0.05 -0.01 0.04 15 1 -0.04 -0.04 -0.13 -0.07 -0.12 -0.21 0.05 0.02 0.06 16 6 -0.07 0.09 0.03 -0.04 0.00 -0.07 0.04 -0.04 -0.03 17 8 0.01 0.06 -0.02 0.01 0.07 -0.06 0.03 -0.03 -0.02 18 8 -0.20 0.25 0.06 -0.08 0.00 -0.11 0.08 -0.10 -0.05 19 6 0.13 -0.08 -0.11 0.07 0.11 0.02 -0.03 0.04 0.03 20 1 0.20 -0.08 -0.17 0.05 0.06 0.09 -0.06 0.04 0.07 21 1 0.19 -0.03 -0.17 0.10 0.15 0.01 -0.06 0.03 0.06 22 1 0.09 -0.23 -0.07 0.10 0.14 0.03 -0.01 0.12 0.01 23 6 0.00 -0.02 -0.04 0.01 -0.02 0.03 0.03 0.00 0.00 24 6 -0.01 0.00 -0.03 0.02 -0.02 0.04 0.03 0.03 0.02 25 6 0.00 -0.01 -0.01 0.01 -0.01 0.07 0.04 0.02 0.06 26 6 0.01 -0.01 -0.01 -0.01 -0.03 0.08 0.06 0.00 0.02 27 6 0.02 -0.01 0.02 -0.01 -0.02 0.02 0.03 -0.01 -0.01 28 1 -0.03 -0.03 -0.04 0.02 -0.02 0.03 0.02 0.02 0.01 29 1 0.00 0.01 0.00 0.02 0.00 0.08 0.01 0.07 0.08 30 1 0.00 -0.01 -0.01 -0.01 -0.06 0.08 0.10 -0.01 0.03 31 1 -0.03 0.00 0.09 0.02 -0.04 -0.04 0.04 -0.03 -0.03 32 1 -0.02 0.03 -0.06 0.04 0.00 0.04 0.03 0.06 0.00 33 8 0.00 -0.05 -0.07 0.01 -0.03 0.03 0.02 -0.01 -0.01 34 8 -0.01 0.02 -0.01 0.03 -0.03 0.01 0.03 0.05 0.02 35 8 0.01 -0.02 0.01 -0.01 -0.02 0.06 0.05 -0.02 0.12 36 1 0.00 -0.02 0.03 0.02 0.00 0.03 0.04 0.01 0.16 37 8 0.00 -0.01 -0.01 0.00 -0.02 0.12 0.07 -0.02 -0.01 38 1 0.00 -0.01 0.00 0.00 -0.03 0.15 0.11 -0.02 0.03 39 6 0.06 -0.01 -0.05 0.00 -0.03 0.04 0.05 -0.01 0.03 40 8 0.01 -0.03 0.09 0.01 -0.02 0.03 0.08 0.04 0.02 41 8 0.15 0.01 -0.16 -0.01 -0.04 0.06 0.05 -0.04 0.04 42 6 -0.01 0.00 -0.01 0.02 0.02 0.01 0.02 0.01 -0.01 43 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.02 -0.01 44 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.04 0.03 -0.02 45 6 -0.02 -0.01 0.03 0.06 0.02 -0.05 0.00 0.01 0.05 46 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 0.02 47 1 -0.01 0.00 -0.02 0.04 0.01 0.04 0.01 0.00 -0.01 48 1 0.02 0.01 0.00 0.01 0.00 -0.02 0.11 0.04 -0.03 49 1 -0.05 -0.05 0.04 0.09 0.09 -0.07 -0.05 -0.07 0.06 50 1 0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 0.00 0.03 51 1 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.02 0.00 -0.04 52 8 0.01 0.00 -0.01 -0.02 0.01 0.03 0.04 0.02 -0.02 53 8 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.01 0.03 54 8 -0.02 0.00 -0.03 0.05 0.04 0.03 0.00 0.08 -0.07 55 1 -0.01 0.01 -0.05 0.03 0.04 0.06 0.01 0.10 -0.10 56 8 -0.03 0.04 0.08 0.09 -0.05 -0.12 0.01 0.08 0.17 57 1 -0.04 0.04 0.12 0.11 -0.05 -0.20 0.00 0.09 0.24 58 6 -0.03 -0.01 0.00 0.07 0.02 -0.02 0.01 -0.01 -0.02 59 8 -0.04 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.03 60 8 -0.04 -0.01 0.01 0.17 0.02 -0.04 0.00 -0.02 -0.01 61 6 -0.07 -0.02 0.01 0.05 0.01 -0.06 0.01 -0.01 -0.06 62 1 -0.07 0.00 0.01 0.15 0.05 0.02 0.02 -0.02 -0.05 63 1 -0.06 -0.05 0.02 0.10 -0.03 -0.20 0.02 -0.02 -0.07 64 1 -0.09 -0.02 0.01 -0.07 0.00 -0.04 0.00 0.00 -0.07 65 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.03 0.00 66 6 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.07 -0.03 -0.12 67 6 -0.03 0.00 -0.01 -0.02 -0.03 -0.02 -0.14 -0.03 -0.03 68 6 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.10 -0.04 0.06 69 6 -0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.06 -0.03 0.04 70 1 0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.03 -0.02 0.01 71 1 -0.04 0.00 -0.01 -0.04 -0.07 -0.01 -0.22 -0.03 -0.05 72 1 -0.02 -0.01 0.01 0.01 0.00 0.02 -0.06 -0.04 0.07 73 1 -0.01 -0.02 0.00 -0.02 -0.01 0.02 -0.05 -0.08 0.03 74 1 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 -0.10 -0.05 -0.22 75 8 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 -0.06 -0.03 -0.08 76 8 0.00 -0.01 -0.02 -0.02 0.02 -0.02 0.05 -0.01 -0.13 77 1 0.01 -0.01 -0.03 -0.01 0.03 -0.02 0.09 -0.01 -0.19 78 8 -0.03 0.00 0.00 -0.02 -0.03 -0.07 -0.15 -0.03 -0.04 79 1 -0.02 -0.01 0.00 -0.02 0.00 -0.08 -0.07 -0.03 -0.05 80 8 -0.03 -0.02 0.01 -0.03 -0.01 0.04 -0.15 -0.05 0.11 81 1 -0.03 -0.01 0.01 -0.03 0.00 0.03 -0.14 0.00 0.09 82 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.04 -0.03 -0.02 83 8 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.05 -0.04 0.01 84 8 -0.01 -0.01 -0.01 0.01 -0.02 -0.04 -0.04 -0.03 -0.07 85 6 -0.01 -0.01 0.01 0.01 -0.01 -0.03 -0.06 -0.04 -0.03 86 1 0.00 -0.01 0.00 0.06 0.02 -0.06 0.00 -0.01 -0.07 87 1 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.08 -0.05 0.04 88 1 -0.02 0.00 0.00 -0.02 -0.05 -0.07 -0.12 -0.07 -0.08 89 6 0.09 -0.01 0.10 0.00 -0.04 0.06 0.14 0.05 0.04 90 1 0.02 -0.01 -0.06 -0.01 -0.02 0.08 0.19 0.01 0.07 91 1 0.01 -0.05 0.27 0.00 -0.04 0.06 0.17 0.12 0.01 92 1 0.29 0.02 0.11 -0.01 -0.07 0.06 0.10 0.04 0.03 93 19 -0.02 0.09 0.05 0.00 0.04 -0.02 -0.03 0.08 0.05 19 20 21 A A A Frequencies -- 89.0676 90.8468 95.7696 Red. masses -- 5.8194 10.8293 5.3933 Frc consts -- 0.0272 0.0527 0.0291 IR Inten -- 2.2914 8.7315 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 -0.02 -0.01 2 6 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.01 -0.02 0.00 3 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 0.02 0.02 4 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 5 6 0.01 0.00 0.00 0.00 0.05 0.00 0.01 -0.06 0.00 6 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.06 0.02 7 1 0.01 0.00 0.00 -0.02 -0.04 0.00 0.04 0.07 0.02 8 1 0.01 0.00 -0.01 0.00 0.08 0.00 0.03 -0.08 0.01 9 1 -0.01 0.01 0.00 -0.01 0.03 -0.02 -0.02 -0.03 0.03 10 8 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 11 8 -0.01 0.00 -0.01 0.02 0.04 0.01 -0.04 -0.04 -0.02 12 8 0.02 0.01 0.01 -0.02 0.01 0.01 0.08 0.01 0.03 13 1 0.02 0.01 0.01 -0.02 0.02 0.01 0.09 0.01 0.03 14 8 0.00 0.01 -0.01 0.08 -0.02 -0.03 -0.11 0.04 0.03 15 1 0.01 0.00 -0.01 0.09 -0.03 -0.03 -0.13 0.05 0.03 16 6 0.00 0.02 -0.02 0.00 0.05 -0.02 -0.02 0.05 0.00 17 8 0.02 0.03 -0.03 0.04 0.03 -0.05 -0.01 0.10 0.01 18 8 -0.01 0.03 -0.03 -0.03 0.08 -0.02 -0.06 0.10 0.00 19 6 0.04 0.02 -0.02 0.07 -0.02 -0.08 0.10 0.02 -0.03 20 1 0.04 0.02 -0.02 0.08 0.00 -0.10 0.13 0.01 -0.04 21 1 0.06 0.03 -0.04 0.09 -0.02 -0.11 0.15 0.06 -0.07 22 1 0.05 0.01 -0.01 0.08 -0.06 -0.05 0.09 -0.07 0.01 23 6 0.02 0.00 0.01 0.03 0.03 0.02 -0.03 0.00 0.00 24 6 0.01 -0.02 0.02 -0.01 0.00 0.05 0.02 0.02 -0.04 25 6 0.00 -0.01 0.01 -0.04 0.02 0.05 0.06 0.00 -0.06 26 6 0.01 0.00 0.00 0.00 0.04 0.00 0.03 -0.02 -0.02 27 6 0.01 0.00 0.00 0.01 0.04 0.01 0.00 -0.03 -0.01 28 1 0.04 0.00 0.01 0.05 0.01 0.01 -0.04 0.03 0.01 29 1 -0.02 0.00 0.01 -0.08 0.05 0.06 0.09 -0.04 -0.07 30 1 0.02 0.01 0.00 0.04 0.04 0.01 0.00 -0.01 -0.03 31 1 0.02 0.01 -0.02 0.02 0.06 0.01 0.00 -0.06 -0.02 32 1 0.02 -0.02 0.03 0.00 0.01 0.05 0.00 -0.02 -0.03 33 8 0.02 0.00 0.03 0.02 0.02 0.06 -0.01 0.03 -0.02 34 8 0.01 -0.03 0.01 -0.01 -0.04 0.04 0.02 0.07 -0.03 35 8 -0.01 -0.02 0.03 -0.02 -0.02 0.11 0.07 0.05 -0.11 36 1 -0.02 -0.03 0.03 -0.02 0.01 0.14 0.05 0.02 -0.11 37 8 0.00 0.01 -0.02 -0.03 0.06 -0.04 0.07 -0.05 0.00 38 1 0.00 0.01 -0.01 -0.04 0.05 -0.03 0.08 -0.04 -0.03 39 6 0.00 0.00 0.02 0.02 0.05 -0.02 -0.04 -0.02 0.06 40 8 0.01 -0.01 -0.01 -0.04 -0.02 0.04 0.04 0.06 -0.05 41 8 -0.02 -0.01 0.05 0.05 0.11 -0.10 -0.11 -0.11 0.18 42 6 0.01 -0.06 -0.02 -0.02 0.02 0.05 0.04 0.01 -0.03 43 6 0.02 -0.03 -0.02 0.01 -0.01 0.04 0.01 0.03 0.00 44 6 -0.01 -0.06 0.03 0.06 0.05 -0.03 -0.01 0.01 0.04 45 6 -0.01 -0.05 0.02 0.02 0.01 0.04 0.00 0.02 0.03 46 6 0.00 -0.05 0.01 0.00 0.00 0.04 0.03 0.02 -0.01 47 1 -0.01 -0.08 -0.04 0.00 0.03 0.08 0.02 0.02 -0.06 48 1 -0.04 -0.04 0.05 0.17 0.02 -0.08 -0.06 0.03 0.07 49 1 -0.01 -0.07 0.03 -0.03 -0.03 0.03 0.01 -0.01 0.05 50 1 -0.01 -0.07 0.02 0.00 -0.01 0.04 0.04 0.02 -0.01 51 1 0.02 -0.01 -0.01 0.02 -0.08 0.04 -0.01 0.08 -0.03 52 8 0.04 -0.06 -0.04 -0.07 0.01 0.08 0.08 0.02 -0.04 53 8 0.01 0.01 -0.03 -0.01 0.02 0.04 0.00 0.01 0.02 54 8 0.01 -0.13 0.04 0.00 0.17 -0.12 0.01 -0.05 0.07 55 1 0.01 -0.11 0.03 0.02 0.17 -0.14 0.01 -0.05 0.08 56 8 -0.02 -0.04 0.03 0.04 0.05 0.13 -0.04 0.05 0.03 57 1 -0.03 -0.04 0.04 0.04 0.05 0.14 -0.04 0.05 0.10 58 6 0.05 -0.01 0.03 0.00 0.02 0.04 -0.02 0.00 0.00 59 8 0.01 -0.08 0.13 -0.05 0.01 0.05 0.05 0.02 -0.02 60 8 0.12 0.11 0.00 0.07 0.04 0.02 -0.15 -0.03 0.03 61 6 0.08 0.01 0.23 -0.04 0.02 0.05 -0.06 0.00 0.02 62 1 0.17 0.12 0.32 0.08 0.12 0.15 -0.24 -0.08 -0.13 63 1 0.11 0.05 0.10 0.02 -0.05 -0.11 -0.13 0.02 0.25 64 1 0.01 -0.08 0.34 -0.21 -0.02 0.11 0.13 0.03 -0.05 65 6 0.00 0.04 -0.07 -0.01 0.00 0.04 0.00 0.00 0.02 66 6 0.00 0.03 -0.08 -0.02 0.00 -0.03 -0.01 -0.01 -0.02 67 6 -0.04 0.11 0.02 -0.05 -0.03 -0.01 -0.03 -0.01 0.00 68 6 -0.04 0.03 -0.05 -0.03 0.00 0.06 -0.02 -0.01 0.03 69 6 -0.01 0.03 -0.05 -0.02 0.00 0.05 -0.01 0.00 0.03 70 1 0.05 0.06 -0.07 0.01 -0.01 0.04 0.01 -0.01 0.02 71 1 -0.05 0.25 -0.03 -0.09 -0.07 0.00 -0.05 -0.02 0.00 72 1 -0.09 0.01 -0.05 0.01 0.00 0.07 0.00 0.00 0.03 73 1 0.00 0.02 -0.05 -0.01 -0.02 0.05 0.00 -0.02 0.02 74 1 -0.02 0.04 -0.12 -0.03 -0.02 -0.07 -0.02 -0.01 -0.04 75 8 -0.02 0.03 -0.14 -0.01 0.00 0.01 -0.01 -0.01 0.00 76 8 0.08 -0.03 -0.04 0.03 0.03 -0.04 0.02 0.01 -0.02 77 1 0.11 -0.07 -0.09 0.04 0.04 -0.06 0.03 0.01 -0.04 78 8 -0.09 0.12 0.21 -0.04 -0.03 -0.07 -0.03 -0.01 -0.02 79 1 0.00 -0.01 0.24 -0.03 0.02 -0.09 -0.01 0.00 -0.03 80 8 -0.02 0.01 -0.08 -0.06 0.00 0.11 -0.03 -0.01 0.04 81 1 -0.01 -0.04 -0.06 -0.04 0.08 0.09 -0.01 0.05 0.03 82 6 -0.04 0.05 -0.06 -0.01 -0.01 0.01 0.00 -0.01 0.00 83 8 -0.06 0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.01 84 8 -0.05 0.07 -0.10 -0.01 0.00 -0.01 0.00 -0.01 -0.02 85 6 -0.12 0.00 0.00 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 86 1 -0.08 0.02 -0.03 0.01 0.01 -0.06 0.02 0.01 -0.04 87 1 -0.14 -0.03 0.07 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 88 1 -0.20 0.03 -0.05 -0.04 -0.05 -0.06 -0.04 -0.04 -0.05 89 6 -0.03 -0.02 0.00 -0.06 -0.01 0.02 0.06 0.05 -0.03 90 1 -0.02 -0.01 0.06 -0.16 0.05 -0.14 0.22 -0.03 0.22 91 1 -0.01 -0.02 -0.04 -0.15 -0.11 0.16 0.20 0.20 -0.25 92 1 -0.09 -0.05 0.00 0.13 0.04 0.03 -0.23 -0.01 -0.04 93 19 -0.01 -0.02 0.00 0.06 -0.34 -0.21 0.02 -0.12 -0.03 22 23 24 A A A Frequencies -- 98.8957 109.1782 121.4684 Red. masses -- 4.4240 3.7625 1.4052 Frc consts -- 0.0255 0.0264 0.0122 IR Inten -- 0.6558 0.4272 2.3042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.03 0.05 0.01 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 0.01 -0.01 0.05 -0.01 0.00 0.00 0.00 4 6 -0.02 -0.02 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 6 1 -0.04 -0.03 0.01 -0.01 0.07 -0.02 0.00 0.00 0.00 7 1 -0.04 -0.05 0.01 -0.10 -0.15 -0.02 0.00 0.00 0.00 8 1 -0.03 -0.02 0.00 -0.04 0.27 -0.02 0.00 0.00 0.00 9 1 -0.02 0.03 0.00 -0.07 0.05 -0.03 0.00 0.00 0.00 10 8 -0.03 0.03 0.00 -0.04 -0.10 0.03 0.00 0.00 0.00 11 8 -0.04 0.03 0.01 0.07 0.04 0.03 0.00 0.00 0.00 12 8 -0.09 0.00 0.02 0.00 0.05 0.01 0.00 0.00 0.00 13 1 -0.12 0.02 0.02 0.01 0.06 0.02 0.00 0.00 0.01 14 8 0.01 -0.03 -0.02 0.24 -0.05 -0.13 0.00 0.00 0.00 15 1 0.03 -0.05 -0.02 0.30 -0.13 -0.16 0.00 0.00 0.00 16 6 -0.01 -0.03 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 17 8 0.01 -0.05 -0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 8 0.00 -0.05 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 -0.04 0.01 0.01 -0.07 -0.03 -0.06 0.00 0.00 0.00 20 1 -0.08 0.01 0.03 -0.06 -0.02 -0.09 0.00 0.00 0.00 21 1 -0.07 -0.02 0.02 -0.11 -0.05 -0.03 0.00 0.00 0.00 22 1 -0.02 0.07 -0.01 -0.10 -0.02 -0.09 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.00 24 6 0.04 0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 25 6 0.05 0.02 0.03 0.00 0.00 0.03 0.00 0.00 -0.01 26 6 0.02 0.00 0.07 -0.02 -0.01 0.06 -0.01 0.00 0.00 27 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 28 1 -0.02 -0.02 0.00 -0.02 -0.03 -0.02 -0.01 0.00 0.00 29 1 0.09 0.02 0.03 0.02 0.01 0.04 0.00 0.00 -0.01 30 1 -0.02 -0.03 0.06 -0.05 -0.05 0.05 -0.01 0.00 0.00 31 1 0.01 -0.03 0.01 -0.02 -0.01 0.05 -0.01 0.00 0.00 32 1 0.04 0.04 0.00 0.00 0.03 -0.01 0.00 0.00 -0.01 33 8 0.00 0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 -0.01 34 8 0.04 0.06 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.01 35 8 0.02 0.04 -0.01 -0.02 0.00 0.02 0.00 0.00 -0.01 36 1 0.04 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 37 8 0.04 -0.01 0.13 -0.02 0.00 0.12 -0.01 0.00 0.01 38 1 0.04 -0.01 0.13 -0.03 -0.01 0.13 -0.01 0.00 0.00 39 6 0.02 0.02 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 40 8 -0.03 -0.03 0.07 0.03 0.01 -0.06 0.00 0.00 0.00 41 8 0.10 0.09 -0.16 -0.05 -0.07 0.08 0.00 0.00 0.00 42 6 0.05 0.01 -0.04 0.00 0.01 -0.01 0.01 -0.01 0.00 43 6 0.02 0.03 -0.02 -0.01 0.02 -0.01 0.00 -0.02 0.00 44 6 -0.01 -0.01 0.06 -0.02 0.00 0.01 0.01 -0.01 -0.02 45 6 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 46 6 0.04 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 47 1 0.02 0.01 -0.09 0.00 0.01 -0.02 0.01 -0.01 0.00 48 1 -0.12 0.02 0.10 -0.04 0.01 0.02 0.03 -0.02 -0.03 49 1 0.07 0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 50 1 0.04 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 51 1 -0.01 0.10 -0.04 -0.01 0.03 -0.01 0.00 -0.03 -0.01 52 8 0.12 0.02 -0.07 0.02 0.01 -0.02 0.00 -0.01 0.00 53 8 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 54 8 0.05 -0.12 0.15 0.00 -0.02 0.03 0.00 0.02 -0.04 55 1 0.03 -0.12 0.17 0.00 -0.03 0.04 0.00 0.02 -0.04 56 8 0.01 -0.01 -0.07 -0.01 0.01 -0.02 0.00 0.00 0.00 57 1 0.01 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.00 0.00 58 6 -0.02 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 59 8 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 60 8 -0.12 0.00 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.00 61 6 -0.12 -0.02 0.07 0.00 0.01 0.00 -0.01 -0.01 0.00 62 1 -0.29 -0.04 -0.05 -0.04 -0.01 -0.03 -0.06 -0.04 -0.04 63 1 -0.18 -0.03 0.28 -0.02 0.03 0.04 -0.03 0.00 0.06 64 1 0.00 0.00 0.04 0.04 0.02 -0.02 0.04 0.00 -0.02 65 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 0.02 66 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 67 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 68 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 69 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 70 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.04 0.01 71 1 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 72 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 73 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 74 1 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.05 -0.03 75 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 76 8 0.03 0.01 -0.02 0.00 0.00 0.00 0.05 0.00 -0.01 77 1 0.04 0.00 -0.03 0.00 0.00 0.00 0.06 -0.01 -0.03 78 8 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.04 79 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.02 0.04 80 8 -0.02 -0.02 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 81 1 0.01 0.02 0.00 0.00 0.01 0.00 0.01 -0.01 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.05 83 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.02 84 8 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.06 85 6 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.04 0.03 -0.08 86 1 0.03 0.01 -0.05 0.00 0.00 0.01 0.56 0.11 -0.31 87 1 -0.02 -0.02 0.03 0.01 0.01 -0.01 -0.03 0.11 0.42 88 1 -0.05 -0.04 -0.06 0.02 0.00 0.01 -0.34 -0.15 -0.43 89 6 0.02 0.02 -0.01 -0.03 -0.05 0.05 0.00 0.00 0.00 90 1 -0.12 0.05 -0.33 0.12 -0.08 0.41 0.00 0.00 0.00 91 1 -0.12 -0.11 0.23 0.12 0.09 -0.21 0.00 0.01 -0.01 92 1 0.35 0.14 0.01 -0.39 -0.21 0.02 -0.01 0.00 0.00 93 19 0.01 -0.02 -0.04 0.02 -0.01 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 123.3252 124.8020 126.7968 Red. masses -- 2.1698 1.3180 3.4558 Frc consts -- 0.0194 0.0121 0.0327 IR Inten -- 1.7568 1.8956 2.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.01 -0.03 -0.02 2 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 4 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 -0.02 -0.05 0.01 0.00 0.00 0.00 0.02 -0.03 -0.01 6 1 0.01 -0.07 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 7 1 0.01 0.04 -0.02 0.00 0.00 0.00 0.03 0.03 0.01 8 1 -0.03 -0.09 0.02 0.00 0.00 0.00 0.04 -0.03 -0.01 9 1 0.05 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 10 8 0.01 0.02 0.02 0.00 0.00 0.00 0.01 -0.03 -0.02 11 8 0.04 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.00 12 8 -0.06 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.00 13 1 -0.03 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 14 8 -0.09 0.00 0.03 0.00 0.00 0.00 -0.04 0.00 0.04 15 1 -0.11 0.03 0.04 0.00 0.00 0.00 -0.05 0.03 0.05 16 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 17 8 0.11 -0.09 -0.06 0.02 -0.02 -0.02 -0.14 0.14 0.11 18 8 -0.05 0.04 0.00 -0.01 0.01 0.00 0.05 -0.09 -0.01 19 6 0.02 0.05 0.07 0.00 0.01 0.01 0.05 -0.08 -0.06 20 1 -0.08 0.05 0.16 -0.02 0.01 0.03 0.19 -0.09 -0.17 21 1 -0.02 0.00 0.08 -0.01 0.00 0.01 0.13 0.00 -0.11 22 1 0.10 0.20 0.06 0.02 0.04 0.01 -0.05 -0.31 -0.01 23 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 24 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 25 6 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.02 0.02 0.06 26 6 -0.01 0.02 0.01 -0.01 0.00 0.00 0.01 0.02 0.01 27 6 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 28 1 0.01 -0.02 -0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 29 1 -0.02 0.03 0.02 -0.01 0.00 0.00 -0.05 0.08 0.08 30 1 0.00 0.01 0.01 -0.01 0.01 0.00 0.06 0.02 0.02 31 1 0.00 0.03 0.02 -0.01 0.01 0.00 0.01 0.01 0.00 32 1 0.01 0.03 -0.02 0.00 0.00 -0.01 0.02 0.05 0.01 33 8 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 34 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 35 8 -0.02 -0.01 0.03 -0.01 -0.01 0.00 -0.03 -0.04 0.13 36 1 -0.01 0.00 0.03 -0.01 0.00 0.00 -0.02 -0.01 0.13 37 8 -0.02 0.03 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.03 38 1 -0.03 0.03 0.01 -0.02 0.01 -0.01 0.04 0.01 0.01 39 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.01 -0.02 40 8 0.02 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 41 8 0.04 0.02 -0.06 0.00 0.00 0.00 0.04 0.03 -0.05 42 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.03 43 6 0.00 0.01 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.01 44 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 0.02 45 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 46 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 47 1 0.00 0.01 -0.01 0.02 -0.01 0.03 -0.01 0.00 -0.04 48 1 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.06 0.02 0.03 49 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 50 1 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 51 1 0.00 0.01 -0.01 0.01 -0.03 0.02 -0.05 0.05 -0.03 52 8 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.02 0.01 -0.04 53 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 0.01 54 8 0.01 -0.01 0.01 0.00 0.02 -0.02 0.01 -0.01 0.06 55 1 0.00 -0.01 0.02 0.00 0.02 -0.03 -0.01 -0.01 0.07 56 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.02 57 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.04 58 6 -0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.02 -0.02 59 8 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 0.00 0.00 60 8 -0.02 0.00 0.00 0.09 -0.01 -0.02 0.03 0.05 -0.03 61 6 0.00 0.00 0.00 -0.05 -0.02 0.02 -0.02 0.02 0.04 62 1 0.03 0.04 0.04 -0.41 -0.32 -0.29 -0.14 -0.07 -0.06 63 1 0.02 -0.03 -0.05 -0.24 0.18 0.52 -0.08 0.12 0.21 64 1 -0.06 -0.01 0.02 0.46 0.08 -0.14 0.17 0.04 0.01 65 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 0.01 66 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 67 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 69 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 0.01 70 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.01 71 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 73 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 0.00 74 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.07 -0.01 75 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.04 -0.01 76 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 77 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.07 -0.01 78 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 79 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 -0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 81 1 0.00 0.01 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.02 82 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 83 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 84 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.05 0.01 85 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.09 0.05 -0.02 86 1 0.02 0.00 -0.01 -0.09 -0.02 0.03 0.00 0.05 0.02 87 1 0.00 0.00 0.01 -0.02 -0.03 -0.05 0.12 0.11 -0.16 88 1 -0.01 -0.01 -0.01 0.02 0.01 0.05 0.22 0.01 0.06 89 6 -0.04 -0.04 0.04 0.00 0.00 0.00 -0.01 -0.01 0.02 90 1 0.18 -0.11 0.50 0.00 0.00 0.00 0.14 -0.07 0.29 91 1 0.18 0.15 -0.31 0.00 0.01 -0.01 0.13 0.11 -0.21 92 1 -0.52 -0.21 0.01 -0.01 0.00 0.00 -0.32 -0.10 0.00 93 19 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.02 -0.04 28 29 30 A A A Frequencies -- 128.5610 132.9505 134.1667 Red. masses -- 3.4041 3.5362 5.1781 Frc consts -- 0.0331 0.0368 0.0549 IR Inten -- 0.2821 9.3188 9.4640 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.02 0.02 2 6 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.02 0.01 3 6 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.02 0.01 0.00 4 6 0.01 0.00 0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 5 6 0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 6 1 -0.02 -0.01 0.02 0.02 -0.02 -0.02 0.02 0.04 -0.01 7 1 0.02 0.00 0.02 0.01 0.02 -0.02 -0.01 -0.01 -0.01 8 1 0.04 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.01 9 1 -0.03 0.02 -0.02 0.02 -0.01 -0.02 0.02 -0.04 0.04 10 8 -0.01 -0.02 -0.02 0.01 -0.02 0.00 0.01 0.02 0.01 11 8 -0.02 0.02 0.00 0.03 0.00 0.00 0.00 -0.05 -0.01 12 8 -0.03 0.00 0.02 0.01 -0.01 -0.03 0.08 0.00 0.00 13 1 -0.04 0.00 0.02 0.03 -0.02 -0.03 0.05 0.00 -0.01 14 8 0.00 0.00 0.03 -0.01 0.01 0.01 0.01 0.00 -0.03 15 1 0.01 0.01 0.04 -0.03 0.03 0.02 0.01 -0.01 -0.04 16 6 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.03 17 8 -0.10 0.11 0.07 0.04 0.00 -0.02 0.01 -0.07 0.01 18 8 0.04 -0.08 -0.03 -0.01 0.03 -0.01 0.01 0.03 0.06 19 6 0.05 -0.05 -0.05 0.04 0.02 0.01 -0.09 -0.01 0.03 20 1 0.14 -0.05 -0.12 0.01 0.02 0.03 -0.09 -0.01 0.03 21 1 0.11 0.01 -0.10 0.04 0.01 -0.01 -0.14 -0.02 0.10 22 1 -0.01 -0.22 -0.01 0.07 0.04 0.02 -0.11 0.06 -0.02 23 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.03 24 6 -0.01 0.00 -0.02 -0.01 0.03 0.01 -0.01 -0.02 0.03 25 6 -0.01 0.00 -0.02 -0.03 0.02 0.07 0.00 -0.02 0.03 26 6 -0.03 0.01 0.01 0.01 0.02 -0.01 0.03 -0.02 -0.02 27 6 -0.01 0.02 0.00 0.00 0.01 -0.01 0.00 -0.04 -0.01 28 1 -0.01 -0.01 -0.02 0.01 0.00 -0.02 0.00 0.01 0.02 29 1 0.00 -0.01 -0.02 -0.08 0.09 0.08 -0.04 0.00 0.03 30 1 -0.05 0.00 0.00 0.07 0.03 0.01 0.07 0.01 -0.01 31 1 -0.01 0.02 0.00 0.00 0.01 -0.01 0.00 -0.05 -0.01 32 1 -0.01 0.01 -0.02 -0.01 0.07 0.00 -0.01 -0.03 0.04 33 8 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.04 34 8 -0.01 0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.01 0.02 35 8 -0.02 0.02 -0.04 -0.04 -0.05 0.15 0.01 -0.05 0.07 36 1 -0.01 0.01 -0.05 -0.02 0.00 0.15 0.01 -0.02 0.08 37 8 -0.04 0.03 0.04 0.00 0.00 -0.08 0.04 -0.05 -0.09 38 1 -0.06 0.02 0.03 0.05 0.01 -0.03 0.08 -0.04 -0.07 39 6 0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.03 -0.01 0.04 40 8 0.00 0.00 -0.01 0.01 -0.01 -0.06 -0.02 0.02 0.09 41 8 0.04 0.03 -0.07 -0.03 -0.03 0.04 0.00 -0.02 0.01 42 6 0.01 0.00 0.03 -0.02 0.03 -0.03 -0.02 0.01 -0.01 43 6 0.04 -0.01 0.01 -0.02 0.05 -0.02 0.00 0.03 0.00 44 6 0.02 -0.01 -0.01 -0.05 0.02 0.03 -0.02 0.01 0.03 45 6 0.01 0.00 0.00 -0.02 0.03 -0.01 0.00 0.01 0.01 46 6 0.01 0.00 0.01 -0.02 0.03 0.00 -0.01 0.00 0.01 47 1 0.02 0.01 0.04 -0.04 0.01 -0.05 -0.03 0.01 -0.02 48 1 0.03 -0.02 -0.02 -0.12 0.05 0.06 -0.05 0.03 0.04 49 1 0.01 0.01 -0.01 0.01 0.06 -0.01 0.01 0.03 0.00 50 1 0.02 0.01 0.00 -0.04 0.02 0.01 -0.02 -0.01 0.02 51 1 0.06 -0.03 0.04 -0.02 0.09 -0.02 0.00 0.06 0.01 52 8 0.00 -0.01 0.04 0.02 0.04 -0.05 0.00 0.02 -0.02 53 8 0.06 -0.01 -0.01 -0.01 0.03 -0.03 0.01 0.02 -0.02 54 8 0.01 -0.01 -0.03 0.00 -0.06 0.09 0.01 -0.02 0.06 55 1 0.02 -0.02 -0.04 -0.02 -0.06 0.11 -0.01 -0.01 0.07 56 8 0.01 -0.01 -0.02 0.00 0.00 -0.04 0.02 -0.01 -0.01 57 1 0.00 -0.01 -0.04 0.00 0.00 -0.09 0.03 -0.01 -0.02 58 6 0.01 -0.01 0.02 -0.01 0.04 -0.04 -0.01 0.02 0.00 59 8 0.02 0.01 0.00 -0.02 0.03 -0.03 -0.04 0.01 0.02 60 8 -0.02 -0.04 0.03 0.01 0.05 -0.04 0.02 0.05 -0.01 61 6 -0.02 -0.02 -0.03 0.02 0.05 -0.03 -0.01 0.03 0.04 62 1 0.01 0.01 0.00 0.00 0.01 -0.05 -0.06 -0.03 -0.01 63 1 0.01 -0.08 -0.08 0.00 0.09 -0.01 -0.04 0.11 0.12 64 1 -0.09 -0.02 -0.03 0.07 0.05 -0.04 0.11 0.04 0.02 65 6 0.09 0.01 -0.01 0.03 -0.02 -0.03 0.06 -0.01 -0.03 66 6 0.01 0.07 0.01 -0.02 0.01 0.00 0.01 0.02 0.02 67 6 -0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 68 6 0.02 -0.02 0.02 0.00 -0.01 0.01 0.02 0.00 0.00 69 6 0.07 -0.02 0.00 0.01 -0.01 -0.01 0.04 0.00 -0.01 70 1 0.07 -0.01 -0.01 0.03 -0.03 -0.03 0.05 -0.03 -0.03 71 1 0.00 0.02 0.01 -0.01 -0.03 0.00 0.04 -0.02 0.00 72 1 0.03 -0.05 0.03 0.01 -0.02 0.02 0.03 -0.01 0.00 73 1 0.09 -0.05 0.01 0.02 -0.03 0.00 0.05 -0.01 0.00 74 1 0.01 0.11 0.02 -0.01 0.05 0.04 0.02 0.06 0.07 75 8 0.08 0.06 0.01 0.02 0.00 -0.03 0.05 0.01 -0.02 76 8 -0.03 0.07 0.01 -0.08 -0.03 0.02 -0.07 -0.03 0.04 77 1 -0.03 0.12 0.02 -0.09 -0.01 0.04 -0.08 -0.01 0.07 78 8 -0.07 0.02 -0.02 -0.02 -0.01 -0.04 0.03 0.00 -0.03 79 1 -0.10 0.04 -0.02 -0.07 0.02 -0.05 -0.05 0.02 -0.03 80 8 -0.02 -0.04 0.05 -0.01 -0.01 0.03 0.01 -0.01 0.01 81 1 -0.03 -0.02 0.04 0.00 0.05 0.01 0.00 -0.01 0.00 82 6 0.05 0.01 -0.02 0.02 -0.02 -0.02 0.04 -0.01 -0.03 83 8 0.02 -0.09 -0.03 0.02 -0.04 -0.07 0.04 -0.05 -0.08 84 8 0.01 0.07 0.00 0.00 0.00 0.07 0.01 0.02 0.06 85 6 -0.14 -0.10 0.05 -0.02 -0.03 0.06 -0.04 -0.05 0.07 86 1 0.06 -0.10 -0.02 0.29 -0.08 -0.02 0.25 -0.10 0.00 87 1 -0.21 -0.18 0.33 -0.08 -0.01 0.42 -0.10 -0.05 0.42 88 1 -0.40 -0.02 -0.11 -0.30 0.02 -0.13 -0.32 0.02 -0.11 89 6 -0.02 -0.02 0.02 -0.06 -0.04 -0.03 0.13 0.08 0.04 90 1 0.10 -0.07 0.26 -0.23 0.08 -0.24 0.28 -0.06 0.12 91 1 0.10 0.09 -0.18 -0.20 -0.19 0.18 0.23 0.23 -0.08 92 1 -0.29 -0.10 0.01 0.21 -0.01 -0.02 -0.01 0.10 0.04 93 19 -0.01 0.00 0.02 0.07 -0.05 0.09 -0.12 0.06 -0.19 31 32 33 A A A Frequencies -- 140.9746 143.6512 145.8609 Red. masses -- 5.8158 4.0434 10.2623 Frc consts -- 0.0681 0.0492 0.1286 IR Inten -- 2.2203 2.3348 22.9594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.03 -0.01 0.00 0.03 -0.03 2 6 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.04 0.02 -0.02 3 6 0.00 0.00 0.01 0.01 0.03 0.03 -0.02 0.04 0.00 4 6 0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.03 0.01 5 6 0.00 0.02 0.01 0.01 0.04 0.01 0.02 0.06 -0.01 6 1 0.00 -0.01 0.01 -0.02 0.09 0.04 -0.03 0.03 0.03 7 1 0.00 0.01 0.00 -0.01 -0.03 0.03 0.00 -0.02 0.02 8 1 0.01 0.04 0.01 0.02 0.06 0.00 0.05 0.06 -0.01 9 1 -0.01 0.01 -0.03 -0.04 -0.04 0.05 -0.05 0.02 0.01 10 8 -0.01 -0.03 0.01 -0.01 0.02 -0.01 -0.02 0.03 -0.03 11 8 0.03 0.02 0.01 -0.08 -0.06 -0.02 -0.07 0.00 -0.03 12 8 -0.01 0.00 0.00 0.11 0.02 0.05 -0.02 0.04 -0.01 13 1 0.00 0.00 0.01 0.07 0.02 0.04 -0.10 0.04 -0.03 14 8 0.02 0.00 0.03 0.07 0.00 0.00 0.11 0.01 -0.02 15 1 0.01 0.01 0.03 0.06 -0.02 -0.01 0.12 -0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.01 -0.05 17 8 0.01 0.01 0.00 0.00 -0.04 -0.02 0.04 0.08 -0.05 18 8 -0.01 0.00 -0.01 0.00 0.05 0.03 0.00 -0.02 -0.10 19 6 0.03 0.01 0.01 -0.08 0.02 0.00 0.15 0.04 -0.03 20 1 0.01 0.01 0.02 -0.08 0.02 0.01 0.03 0.10 0.02 21 1 0.04 0.00 -0.02 -0.11 0.00 0.05 0.21 -0.01 -0.20 22 1 0.05 0.01 0.02 -0.09 0.08 -0.04 0.29 0.02 0.10 23 6 -0.06 0.02 -0.05 -0.06 0.00 0.03 0.01 0.01 0.02 24 6 -0.02 0.02 -0.07 -0.02 0.01 0.00 0.02 0.00 0.00 25 6 -0.08 0.03 0.04 -0.02 0.00 0.01 0.04 0.00 -0.01 26 6 -0.04 0.03 -0.03 0.01 -0.01 -0.04 0.03 -0.01 0.00 27 6 -0.04 0.02 -0.01 -0.04 -0.04 -0.02 0.01 -0.01 -0.01 28 1 -0.09 0.02 -0.04 -0.05 0.03 0.03 0.02 0.01 0.01 29 1 -0.13 0.15 0.08 -0.05 0.03 0.01 0.05 -0.02 -0.02 30 1 0.02 0.06 -0.02 0.08 0.05 -0.03 0.02 0.00 0.00 31 1 -0.07 0.03 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.05 32 1 0.01 0.07 -0.08 -0.01 0.01 0.00 0.01 -0.03 0.01 33 8 -0.05 -0.01 -0.10 -0.05 0.01 0.00 0.01 0.02 0.02 34 8 -0.01 0.01 -0.08 -0.01 0.02 -0.01 0.02 0.00 0.00 35 8 -0.12 -0.10 0.16 -0.01 -0.03 0.05 0.05 0.02 -0.03 36 1 -0.07 -0.01 0.16 -0.01 0.00 0.06 0.04 0.01 -0.02 37 8 -0.06 0.03 -0.12 0.04 -0.07 -0.15 0.05 -0.02 0.01 38 1 -0.01 0.03 -0.06 0.12 -0.04 -0.14 0.06 -0.02 0.01 39 6 -0.04 0.00 -0.02 -0.05 0.00 0.04 0.00 0.02 0.00 40 8 0.01 0.07 -0.06 -0.12 -0.06 0.13 -0.04 -0.01 0.09 41 8 -0.07 -0.07 0.06 0.03 0.07 -0.10 0.06 0.07 -0.09 42 6 0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 -0.01 43 6 0.07 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.03 -0.01 44 6 0.06 -0.01 -0.02 0.00 -0.01 -0.01 0.02 0.02 0.01 45 6 0.06 0.00 -0.03 0.00 0.01 -0.02 0.02 0.00 0.02 46 6 0.04 -0.01 -0.04 -0.01 0.01 -0.01 0.02 -0.01 0.00 47 1 0.03 -0.01 -0.04 0.00 -0.01 -0.01 0.01 -0.01 0.00 48 1 0.03 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 0.03 0.03 49 1 0.07 0.04 -0.04 0.00 0.04 -0.04 0.03 -0.01 0.02 50 1 0.07 -0.01 -0.06 -0.01 0.02 -0.01 0.02 -0.03 0.01 51 1 0.06 0.00 -0.03 0.01 -0.01 -0.01 0.01 0.02 -0.01 52 8 0.08 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.01 -0.02 53 8 0.06 0.00 0.01 0.01 -0.01 0.00 0.00 0.04 -0.03 54 8 0.07 -0.04 0.00 0.01 -0.03 0.00 0.03 0.01 0.03 55 1 0.07 -0.04 0.01 0.01 -0.05 0.01 0.01 0.04 0.03 56 8 0.07 -0.03 -0.07 0.02 -0.02 -0.05 0.03 0.00 0.03 57 1 0.07 -0.04 -0.13 0.02 -0.02 -0.09 0.04 0.01 0.05 58 6 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 59 8 0.05 -0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.03 -0.01 60 8 -0.05 -0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 -0.02 61 6 -0.01 -0.03 0.00 -0.01 -0.01 -0.02 0.05 -0.01 -0.02 62 1 0.01 0.04 0.03 0.02 0.04 0.01 0.07 -0.05 -0.02 63 1 0.02 -0.10 -0.04 0.01 -0.07 -0.07 0.05 0.04 -0.03 64 1 -0.09 -0.04 0.02 -0.09 -0.01 -0.01 0.09 -0.01 -0.03 65 6 0.01 0.02 0.06 -0.01 0.01 0.02 -0.02 -0.01 -0.04 66 6 0.04 0.01 0.02 0.00 0.01 -0.01 0.00 -0.05 0.02 67 6 0.02 0.00 0.03 -0.01 0.00 0.01 0.05 0.00 -0.02 68 6 0.02 -0.01 0.03 -0.01 -0.01 0.01 0.02 0.04 -0.04 69 6 0.03 0.00 0.01 0.00 -0.01 0.00 -0.01 0.04 -0.03 70 1 -0.04 0.03 0.05 -0.02 0.01 0.02 0.00 -0.01 -0.04 71 1 0.02 0.00 0.03 -0.02 0.01 0.00 0.07 -0.01 -0.01 72 1 0.02 -0.02 0.03 -0.01 -0.02 0.01 0.04 0.05 -0.03 73 1 0.03 -0.02 -0.01 0.00 -0.02 0.00 -0.02 0.06 -0.04 74 1 0.03 -0.04 -0.04 -0.01 -0.01 -0.04 0.02 -0.02 0.09 75 8 0.03 0.02 0.12 0.00 0.01 0.03 -0.02 -0.05 -0.05 76 8 0.13 0.11 -0.01 0.04 0.05 -0.02 -0.08 -0.13 0.05 77 1 0.15 0.11 -0.05 0.05 0.05 -0.04 -0.11 -0.16 0.09 78 8 0.02 0.00 0.03 -0.04 0.00 0.02 0.15 0.00 -0.01 79 1 0.09 -0.01 0.03 0.00 -0.01 0.01 0.07 -0.01 0.00 80 8 0.00 -0.02 0.04 0.00 -0.01 0.01 0.01 0.06 -0.02 81 1 -0.01 -0.01 0.03 0.01 0.01 0.00 -0.05 0.03 -0.02 82 6 0.01 0.02 0.05 0.00 0.01 0.02 -0.02 -0.01 -0.03 83 8 -0.01 0.00 0.11 -0.01 0.00 0.04 0.00 0.04 -0.06 84 8 0.01 0.02 -0.04 0.00 0.01 -0.02 -0.01 -0.03 0.04 85 6 -0.02 -0.02 -0.08 -0.01 -0.01 -0.03 0.07 0.06 0.04 86 1 -0.21 0.09 -0.08 -0.08 0.04 -0.04 0.18 -0.02 0.04 87 1 0.01 -0.08 -0.30 0.00 -0.03 -0.12 0.07 0.13 0.14 88 1 0.13 -0.10 0.00 0.05 -0.04 -0.01 0.02 0.07 0.01 89 6 0.01 0.02 0.06 0.00 0.07 -0.09 0.04 0.04 0.01 90 1 -0.13 0.12 -0.12 0.26 -0.15 0.10 0.19 -0.08 0.14 91 1 -0.12 -0.06 0.30 0.21 0.24 -0.44 0.16 0.16 -0.16 92 1 0.29 -0.02 0.06 -0.38 0.20 -0.10 -0.16 0.07 0.01 93 19 -0.15 -0.01 -0.01 0.08 -0.02 0.08 -0.31 -0.16 0.19 34 35 36 A A A Frequencies -- 155.6167 161.5117 167.2273 Red. masses -- 5.9852 5.4199 4.2957 Frc consts -- 0.0854 0.0833 0.0708 IR Inten -- 4.5283 5.7629 3.2905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 0.02 0.00 -0.01 0.00 0.03 2 6 -0.01 0.01 0.01 -0.07 0.02 0.02 0.02 0.00 0.01 3 6 -0.01 0.00 0.02 -0.03 0.02 0.09 0.00 0.01 -0.04 4 6 -0.01 -0.01 0.02 0.00 -0.02 0.09 -0.02 0.01 -0.04 5 6 -0.01 0.00 0.01 0.01 0.03 0.04 -0.03 -0.01 0.00 6 1 -0.01 0.01 0.02 -0.06 0.09 0.11 0.02 -0.04 -0.05 7 1 -0.01 -0.01 0.02 -0.01 -0.03 0.10 -0.03 0.00 -0.04 8 1 0.00 0.02 0.01 0.04 0.05 0.03 -0.05 -0.03 0.01 9 1 -0.02 0.01 0.00 -0.09 0.02 0.02 0.03 0.00 0.02 10 8 -0.02 -0.02 0.01 -0.06 0.00 0.00 0.01 0.02 0.03 11 8 0.00 0.02 0.02 -0.09 0.02 0.00 0.05 0.00 0.02 12 8 -0.01 0.00 0.05 0.03 0.00 0.20 -0.06 0.02 -0.10 13 1 0.00 0.02 0.06 -0.02 0.08 0.21 -0.02 -0.02 -0.10 14 8 0.00 -0.01 0.03 0.04 -0.03 0.13 -0.02 0.02 -0.11 15 1 0.00 -0.01 0.03 0.02 0.00 0.14 0.02 -0.03 -0.13 16 6 -0.01 0.00 0.00 -0.03 0.02 -0.01 0.01 -0.01 0.02 17 8 -0.01 -0.01 0.00 -0.04 -0.03 -0.02 0.02 0.02 0.03 18 8 -0.01 0.01 0.01 -0.02 0.03 0.01 0.01 -0.04 0.00 19 6 -0.04 0.00 -0.01 -0.12 0.01 -0.02 0.10 -0.02 0.03 20 1 -0.01 -0.02 -0.02 -0.01 -0.05 -0.05 -0.14 0.12 0.08 21 1 -0.05 0.01 0.04 -0.17 0.07 0.13 0.15 -0.18 -0.23 22 1 -0.07 0.00 -0.04 -0.24 0.04 -0.14 0.33 -0.03 0.23 23 6 -0.06 0.04 -0.03 0.03 -0.01 0.00 -0.03 0.01 0.02 24 6 0.03 0.06 -0.11 0.02 -0.07 -0.04 0.00 -0.04 -0.04 25 6 0.00 0.06 0.00 -0.01 -0.05 -0.08 -0.03 -0.03 -0.04 26 6 0.01 0.03 -0.01 -0.02 0.02 -0.05 -0.05 -0.01 -0.01 27 6 -0.03 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 28 1 -0.12 0.05 -0.02 0.02 -0.04 0.00 -0.03 0.06 0.03 29 1 0.00 0.15 0.04 -0.02 -0.09 -0.10 -0.02 -0.02 -0.03 30 1 0.01 0.05 -0.01 -0.02 0.09 -0.05 -0.10 -0.05 -0.02 31 1 -0.05 -0.01 0.03 0.02 0.05 -0.02 -0.03 0.02 0.03 32 1 0.08 0.09 -0.10 0.01 -0.09 -0.02 0.02 -0.06 -0.02 33 8 -0.04 0.04 -0.12 0.02 -0.05 -0.01 -0.03 0.00 -0.01 34 8 0.03 0.02 -0.14 0.02 -0.06 -0.03 0.00 -0.05 -0.07 35 8 -0.01 -0.02 0.09 -0.02 -0.03 -0.12 -0.05 -0.05 -0.04 36 1 -0.01 0.02 0.10 -0.03 -0.04 -0.13 -0.04 -0.04 -0.04 37 8 0.05 -0.01 -0.02 -0.06 0.04 -0.14 -0.10 0.05 0.06 38 1 0.11 0.00 0.03 -0.09 0.04 -0.21 -0.17 0.02 0.05 39 6 -0.05 0.03 -0.01 0.07 0.00 -0.04 -0.05 -0.01 0.08 40 8 -0.04 0.05 -0.01 0.08 -0.01 -0.08 -0.09 -0.04 0.12 41 8 -0.05 0.00 0.02 0.05 0.01 -0.03 -0.04 0.02 0.05 42 6 0.09 -0.03 0.03 0.01 -0.02 -0.06 0.00 -0.04 -0.07 43 6 -0.04 -0.05 0.07 0.03 0.07 -0.04 0.00 0.05 -0.03 44 6 0.06 0.00 0.02 0.05 0.04 0.02 0.04 0.03 0.02 45 6 0.08 -0.03 0.00 0.05 -0.02 0.04 0.05 -0.03 0.02 46 6 0.09 -0.04 -0.07 0.04 -0.05 -0.02 0.03 -0.06 -0.04 47 1 0.17 0.02 0.12 -0.01 -0.03 -0.10 0.00 -0.04 -0.08 48 1 0.11 -0.04 -0.02 0.06 0.08 0.06 0.05 0.06 0.04 49 1 0.11 -0.05 0.02 0.06 -0.07 0.07 0.06 -0.06 0.05 50 1 0.15 -0.05 -0.10 0.06 -0.09 -0.02 0.05 -0.10 -0.04 51 1 -0.03 -0.11 0.07 0.01 0.09 -0.06 -0.01 0.07 -0.04 52 8 -0.09 -0.05 0.10 0.07 0.02 -0.09 0.03 0.00 -0.08 53 8 -0.05 -0.01 0.05 0.01 0.09 -0.02 -0.01 0.09 -0.02 54 8 0.07 0.15 0.05 0.05 0.04 0.03 0.04 0.05 0.02 55 1 0.01 0.18 0.09 0.03 0.08 0.01 0.02 0.10 0.02 56 8 0.08 -0.01 0.01 0.02 0.04 0.09 0.04 0.00 0.05 57 1 0.07 -0.02 0.02 0.03 0.06 0.21 0.04 0.01 0.12 58 6 0.07 -0.06 0.04 -0.02 -0.02 -0.05 -0.01 -0.04 -0.05 59 8 0.15 -0.04 0.03 -0.03 -0.05 0.01 -0.01 -0.07 0.01 60 8 -0.05 -0.09 0.08 -0.01 0.03 -0.05 -0.02 0.01 -0.05 61 6 -0.05 -0.10 0.08 0.05 0.01 0.06 0.06 -0.01 0.08 62 1 -0.06 0.08 0.11 0.06 0.01 0.07 0.10 0.03 0.11 63 1 -0.01 -0.28 0.04 0.04 0.09 0.05 0.06 0.06 0.03 64 1 -0.23 -0.12 0.13 0.10 -0.03 0.10 0.07 -0.06 0.14 65 6 0.01 0.00 -0.04 -0.01 -0.02 0.00 -0.01 -0.01 0.01 66 6 -0.03 -0.01 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.02 67 6 0.00 0.02 -0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.02 68 6 -0.01 0.03 -0.03 -0.01 0.02 0.06 -0.01 0.01 0.06 69 6 -0.02 0.03 0.02 -0.01 0.02 0.01 -0.01 0.01 0.02 70 1 0.09 -0.01 -0.03 -0.01 -0.04 0.01 -0.03 -0.05 0.02 71 1 0.00 0.02 -0.03 -0.04 -0.06 0.02 -0.04 -0.06 0.04 72 1 -0.01 0.06 -0.04 0.01 0.01 0.06 0.01 0.00 0.07 73 1 -0.02 0.06 0.06 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 74 1 -0.01 0.04 0.05 -0.01 -0.02 0.00 -0.01 -0.02 -0.02 75 8 -0.02 -0.02 -0.13 -0.01 -0.01 0.01 0.00 0.00 0.05 76 8 -0.13 -0.13 0.03 0.01 -0.01 0.01 0.05 0.04 0.00 77 1 -0.15 -0.14 0.06 0.01 -0.02 0.00 0.06 0.04 -0.01 78 8 0.03 0.02 -0.03 0.03 -0.02 -0.05 0.01 -0.02 -0.04 79 1 -0.05 0.02 -0.02 0.03 0.02 -0.06 0.03 0.02 -0.05 80 8 0.01 0.02 -0.05 -0.03 0.02 0.08 -0.02 0.02 0.08 81 1 -0.01 -0.05 -0.03 0.00 0.09 0.06 0.01 0.07 0.06 82 6 0.00 0.00 -0.06 -0.01 -0.02 -0.01 0.00 -0.02 -0.02 83 8 0.01 0.01 -0.10 0.01 0.00 -0.05 0.01 -0.01 -0.06 84 8 0.00 0.00 -0.01 0.00 -0.02 0.03 0.00 -0.02 0.02 85 6 0.01 0.03 0.06 0.03 0.01 0.04 0.01 0.00 0.04 86 1 0.08 -0.07 0.10 0.08 -0.06 0.06 0.06 -0.07 0.07 87 1 -0.01 0.06 0.16 0.02 0.04 0.10 0.00 0.02 0.10 88 1 -0.05 0.11 0.06 -0.01 0.05 0.03 -0.02 0.05 0.04 89 6 -0.03 0.05 0.00 -0.05 -0.09 0.02 0.00 0.07 -0.09 90 1 -0.04 0.05 -0.02 -0.12 0.02 0.07 0.09 -0.06 -0.14 91 1 -0.04 0.05 0.02 -0.08 -0.15 0.05 0.06 0.10 -0.20 92 1 0.00 0.06 0.00 -0.03 -0.18 0.01 -0.08 0.24 -0.08 93 19 0.05 0.02 0.00 0.00 0.02 0.00 0.04 0.03 0.00 37 38 39 A A A Frequencies -- 170.1890 180.2905 182.8385 Red. masses -- 1.7100 5.1820 3.4183 Frc consts -- 0.0292 0.0992 0.0673 IR Inten -- 0.9993 1.7814 1.1521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 0.00 -0.01 0.01 -0.01 -0.04 2 6 -0.02 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.03 3 6 -0.03 0.03 0.02 0.00 -0.01 0.00 0.02 -0.03 -0.01 4 6 -0.03 0.01 0.01 0.00 -0.01 0.01 0.02 -0.02 0.00 5 6 -0.04 0.03 0.04 0.01 0.00 -0.01 0.02 0.00 -0.03 6 1 -0.03 0.03 0.02 0.00 0.01 0.01 0.01 0.00 0.00 7 1 -0.05 -0.03 0.02 0.01 0.00 0.00 0.03 0.01 -0.01 8 1 -0.04 0.01 0.04 0.02 0.01 -0.01 0.04 0.02 -0.03 9 1 -0.02 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.03 10 8 -0.03 0.03 0.04 0.00 -0.01 -0.01 0.01 -0.04 -0.04 11 8 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 12 8 -0.03 0.03 0.03 0.03 -0.01 0.02 0.07 -0.03 0.01 13 1 -0.05 0.04 0.03 0.02 0.00 0.02 0.08 -0.03 0.01 14 8 0.03 0.00 -0.02 0.01 -0.01 0.03 0.01 -0.02 0.06 15 1 0.02 -0.03 -0.03 -0.03 0.02 0.04 -0.09 0.05 0.08 16 6 -0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.02 17 8 -0.01 0.01 0.03 -0.02 0.00 0.00 -0.04 0.00 -0.01 18 8 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.04 0.02 19 6 0.07 -0.03 0.04 -0.02 0.00 0.00 -0.07 0.01 0.00 20 1 -0.37 0.24 0.14 -0.15 0.08 0.03 -0.38 0.21 0.07 21 1 0.13 -0.33 -0.41 -0.02 -0.09 -0.11 -0.06 -0.23 -0.28 22 1 0.49 0.00 0.37 0.10 0.03 0.09 0.23 0.08 0.21 23 6 0.00 -0.01 0.00 -0.03 0.02 -0.03 -0.02 0.02 -0.02 24 6 0.00 -0.01 0.00 0.00 0.07 0.00 -0.01 0.04 -0.02 25 6 0.01 -0.01 -0.01 0.04 0.07 0.02 0.00 0.04 0.00 26 6 0.02 0.00 -0.02 0.05 0.00 0.02 -0.01 0.00 0.01 27 6 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 28 1 0.00 -0.03 0.00 -0.04 -0.02 -0.04 -0.02 0.02 -0.02 29 1 0.00 -0.02 -0.01 0.06 0.07 0.03 0.01 0.04 0.00 30 1 0.05 0.06 -0.02 0.05 0.00 0.02 -0.04 -0.05 0.00 31 1 0.00 -0.01 0.01 -0.01 -0.05 0.00 -0.01 0.00 -0.02 32 1 -0.01 -0.01 0.00 0.00 0.10 -0.02 0.00 0.05 -0.02 33 8 0.00 -0.01 0.00 -0.01 0.04 -0.03 -0.01 0.03 -0.03 34 8 0.00 0.01 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.01 35 8 0.01 0.00 -0.02 0.08 0.09 0.03 0.03 0.05 0.01 36 1 0.01 -0.01 -0.02 0.05 0.05 0.06 0.01 0.04 0.03 37 8 0.04 -0.04 -0.10 0.12 -0.07 0.03 0.00 0.01 0.09 38 1 0.08 -0.01 -0.11 0.21 -0.05 0.07 -0.02 0.00 0.10 39 6 0.01 -0.01 -0.02 -0.02 0.03 -0.06 -0.02 0.03 -0.02 40 8 0.02 0.00 -0.03 0.00 0.08 -0.06 -0.01 0.05 -0.02 41 8 0.01 -0.02 -0.01 -0.02 0.01 -0.05 -0.02 0.02 -0.02 42 6 0.00 0.01 0.01 -0.04 -0.04 -0.01 -0.03 -0.02 -0.02 43 6 0.00 -0.01 0.01 -0.05 -0.02 0.00 -0.01 0.02 0.00 44 6 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.02 0.02 45 6 -0.01 0.00 0.00 -0.02 -0.03 -0.01 0.03 -0.01 0.02 46 6 0.00 0.01 0.00 -0.03 -0.03 0.00 -0.01 -0.03 0.01 47 1 0.00 0.01 0.01 -0.02 -0.03 0.00 -0.04 0.00 -0.04 48 1 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.02 0.03 0.02 49 1 -0.01 0.00 0.00 0.00 0.01 -0.03 0.04 0.02 0.01 50 1 0.00 0.02 0.00 -0.05 -0.04 0.01 0.00 -0.06 0.01 51 1 0.00 -0.01 0.01 -0.04 -0.03 0.01 -0.01 0.04 0.00 52 8 0.00 0.00 0.01 -0.07 -0.03 0.00 0.00 0.00 -0.03 53 8 0.00 -0.02 0.01 -0.05 0.01 -0.01 0.00 0.02 0.00 54 8 -0.01 -0.01 0.00 -0.04 0.03 -0.02 0.02 0.06 0.04 55 1 0.00 -0.01 0.00 -0.04 0.03 -0.03 -0.01 0.10 0.04 56 8 -0.01 0.01 0.00 0.02 -0.09 -0.05 0.06 -0.04 0.01 57 1 -0.01 0.01 0.01 0.03 -0.09 -0.14 0.07 -0.04 -0.04 58 6 0.01 0.01 0.01 -0.06 -0.06 -0.01 -0.07 -0.03 -0.01 59 8 0.01 0.02 0.00 -0.09 -0.09 0.03 -0.13 -0.07 0.02 60 8 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.02 -0.01 -0.03 61 6 -0.02 0.00 -0.01 0.09 -0.01 0.04 0.10 0.02 0.01 62 1 -0.03 0.01 -0.02 0.14 -0.07 0.07 0.17 -0.08 0.05 63 1 -0.02 -0.02 0.00 0.08 0.14 0.00 0.08 0.20 -0.04 64 1 -0.03 0.01 -0.02 0.17 -0.04 0.06 0.20 0.00 0.02 65 6 0.00 0.00 0.00 -0.05 -0.02 0.02 0.05 0.01 0.00 66 6 0.00 0.00 0.00 0.02 0.01 0.03 0.00 0.01 -0.01 67 6 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 -0.01 68 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.00 69 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 -0.01 0.01 70 1 0.01 0.01 0.00 -0.13 -0.11 0.05 0.08 0.07 -0.02 71 1 0.00 0.01 -0.01 0.00 -0.02 0.04 0.00 0.00 -0.01 72 1 -0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.01 0.01 -0.02 73 1 0.00 0.00 0.00 -0.04 0.01 -0.01 0.04 -0.02 0.03 74 1 0.00 0.01 0.00 0.00 -0.08 -0.05 0.01 0.06 0.03 75 8 0.00 0.00 -0.01 -0.02 0.02 0.16 0.03 0.00 -0.07 76 8 -0.01 -0.01 0.00 0.15 0.16 -0.03 -0.06 -0.06 0.02 77 1 -0.01 -0.01 0.00 0.17 0.17 -0.07 -0.07 -0.06 0.03 78 8 -0.01 0.00 0.01 0.00 -0.01 0.03 -0.02 0.00 -0.02 79 1 -0.01 0.00 0.01 0.11 -0.02 0.01 -0.07 0.01 -0.02 80 8 0.00 -0.01 -0.02 0.01 0.02 0.00 0.00 -0.06 -0.02 81 1 0.00 -0.02 -0.01 0.02 0.00 0.01 0.01 -0.07 -0.02 82 6 0.00 0.00 0.00 -0.02 -0.04 -0.08 0.03 0.02 0.07 83 8 0.00 0.00 0.01 0.01 -0.02 -0.19 0.01 -0.01 0.15 84 8 0.00 0.00 0.00 -0.01 -0.05 -0.04 0.02 0.04 0.04 85 6 0.00 0.00 -0.01 0.02 0.02 0.12 -0.02 -0.05 -0.09 86 1 -0.01 0.01 -0.01 0.11 -0.19 0.21 -0.10 0.12 -0.16 87 1 0.00 -0.01 -0.02 0.00 0.08 0.26 -0.02 -0.11 -0.18 88 1 0.00 -0.01 -0.01 -0.05 0.20 0.14 0.02 -0.17 -0.11 89 6 0.00 -0.03 0.01 0.00 0.02 0.07 0.00 0.03 0.03 90 1 -0.02 0.00 0.03 -0.02 0.06 0.11 0.00 0.04 0.04 91 1 -0.01 -0.04 0.04 -0.02 0.05 0.14 -0.01 0.05 0.05 92 1 0.02 -0.07 0.01 0.05 -0.08 0.06 0.01 0.00 0.03 93 19 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 183.7021 192.6532 201.1127 Red. masses -- 2.7777 6.3596 5.7812 Frc consts -- 0.0552 0.1391 0.1378 IR Inten -- 8.1317 1.8158 0.6361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.03 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 7 1 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 8 1 -0.06 -0.02 0.05 0.02 0.01 -0.01 0.00 0.00 0.00 9 1 -0.01 0.04 0.05 0.00 0.01 -0.02 0.01 -0.01 0.00 10 8 -0.02 0.04 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 11 8 0.03 0.02 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 12 8 -0.10 0.05 0.00 0.01 -0.01 0.04 0.01 0.00 -0.01 13 1 -0.12 0.05 0.00 0.02 0.01 0.04 0.01 -0.01 -0.01 14 8 -0.01 0.02 -0.07 0.00 -0.01 0.04 0.00 0.00 0.00 15 1 0.13 -0.07 -0.09 -0.08 0.03 0.05 -0.03 0.01 0.00 16 6 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 17 8 0.06 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 18 8 0.00 -0.06 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 19 6 0.09 -0.02 0.01 -0.03 0.01 -0.02 -0.01 0.00 -0.01 20 1 0.47 -0.26 -0.07 -0.09 0.05 -0.02 -0.02 0.01 -0.01 21 1 0.08 0.28 0.34 -0.04 -0.04 -0.07 -0.01 -0.01 -0.02 22 1 -0.27 -0.10 -0.25 0.02 0.03 0.01 0.00 0.00 0.00 23 6 -0.03 -0.01 -0.01 0.08 0.02 0.04 0.03 0.00 0.02 24 6 0.00 0.01 -0.02 0.07 -0.04 -0.03 0.03 0.00 0.03 25 6 0.02 0.01 -0.01 0.03 -0.02 0.00 0.03 0.00 0.03 26 6 0.03 0.00 -0.01 0.04 0.01 0.02 0.04 0.00 0.03 27 6 -0.01 -0.01 0.02 0.06 0.02 0.01 0.02 -0.01 0.01 28 1 -0.05 -0.02 -0.01 0.06 0.06 0.05 0.04 -0.01 0.01 29 1 0.02 0.00 -0.02 0.03 0.03 0.03 0.03 0.01 0.03 30 1 0.05 0.07 -0.01 0.03 0.01 0.02 0.05 0.01 0.03 31 1 -0.02 -0.03 0.05 0.08 0.03 -0.02 0.03 -0.02 -0.01 32 1 0.00 0.01 -0.02 0.09 -0.05 -0.01 0.03 -0.01 0.04 33 8 -0.02 0.00 -0.03 0.07 -0.01 0.00 0.03 0.02 0.04 34 8 0.00 0.01 -0.02 0.07 -0.02 -0.08 0.02 0.00 -0.01 35 8 0.04 0.02 -0.02 -0.05 -0.11 0.03 -0.01 -0.01 0.01 36 1 0.02 0.00 0.00 -0.02 -0.07 0.00 -0.01 -0.04 0.00 37 8 0.08 -0.07 -0.08 0.03 0.03 0.03 0.09 -0.06 0.01 38 1 0.15 -0.03 -0.10 0.04 0.02 0.06 0.17 -0.03 0.04 39 6 -0.02 0.00 -0.01 0.07 0.00 0.07 0.02 0.01 0.00 40 8 -0.01 0.01 -0.01 0.04 -0.07 0.06 0.03 0.01 -0.02 41 8 -0.01 -0.01 -0.01 0.05 0.04 0.07 0.02 0.02 0.00 42 6 -0.02 -0.02 -0.02 0.02 0.02 -0.06 0.00 -0.07 -0.07 43 6 -0.03 0.01 0.00 -0.14 0.01 0.03 -0.08 0.04 -0.03 44 6 -0.01 0.01 0.01 -0.09 0.03 0.04 -0.11 0.01 -0.02 45 6 0.01 -0.01 0.01 -0.01 -0.01 -0.02 -0.09 -0.04 -0.04 46 6 0.00 -0.02 -0.01 0.04 -0.01 -0.11 -0.05 -0.03 -0.05 47 1 -0.02 0.01 -0.03 0.06 0.07 -0.03 0.02 -0.11 -0.01 48 1 0.00 0.01 0.01 -0.07 0.02 0.02 -0.06 0.01 -0.03 49 1 0.02 0.00 0.01 0.02 -0.11 0.05 -0.05 -0.04 -0.02 50 1 0.00 -0.04 -0.01 0.04 -0.01 -0.11 -0.09 -0.02 -0.03 51 1 -0.02 0.02 0.01 -0.14 0.07 0.03 -0.06 0.07 0.00 52 8 -0.02 -0.01 -0.02 -0.08 0.00 -0.02 -0.08 -0.01 -0.06 53 8 -0.02 0.01 0.00 -0.10 -0.06 0.03 -0.05 0.06 -0.06 54 8 0.00 0.05 0.02 -0.06 0.17 0.10 -0.16 0.04 -0.10 55 1 -0.03 0.08 0.03 -0.15 0.24 0.15 -0.14 0.08 -0.15 56 8 0.02 -0.02 0.00 -0.10 0.10 0.03 -0.10 -0.06 -0.08 57 1 0.03 -0.02 0.00 -0.12 0.11 0.21 -0.10 -0.07 -0.11 58 6 -0.05 -0.02 -0.01 0.00 0.04 -0.05 0.07 -0.05 -0.09 59 8 -0.10 -0.05 0.01 0.02 0.03 -0.04 0.19 -0.08 -0.04 60 8 -0.01 0.00 -0.02 -0.03 0.06 -0.05 -0.01 -0.01 -0.08 61 6 0.07 0.02 0.01 -0.03 0.04 0.01 -0.04 -0.07 0.16 62 1 0.13 -0.05 0.04 -0.05 0.10 0.01 -0.13 0.18 0.14 63 1 0.06 0.15 -0.04 -0.03 0.01 0.01 -0.04 -0.20 0.20 64 1 0.14 0.00 0.02 -0.06 0.02 0.04 -0.15 -0.15 0.27 65 6 0.03 0.00 0.00 0.03 -0.01 0.02 0.04 0.02 -0.03 66 6 0.01 0.01 0.00 0.03 0.03 0.01 0.02 0.03 0.04 67 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 0.01 0.03 68 6 0.00 -0.01 -0.01 0.01 -0.04 -0.08 0.03 0.02 0.09 69 6 0.01 -0.01 0.01 0.00 -0.03 0.02 0.02 0.01 -0.02 70 1 0.03 0.03 -0.01 -0.02 -0.03 0.02 0.03 0.05 -0.05 71 1 0.01 0.00 0.00 0.07 0.03 -0.01 0.00 -0.05 0.05 72 1 -0.01 0.00 -0.02 -0.08 0.03 -0.13 0.10 -0.05 0.13 73 1 0.02 -0.01 0.02 0.02 0.00 0.08 0.04 -0.01 0.01 74 1 0.01 0.03 0.01 0.02 0.00 -0.01 0.02 0.07 0.05 75 8 0.02 0.00 -0.01 0.04 0.03 0.08 0.04 0.02 -0.02 76 8 -0.01 -0.01 0.01 0.06 0.11 -0.02 0.00 -0.02 0.06 77 1 -0.01 0.00 0.01 0.08 0.16 -0.04 0.00 -0.02 0.06 78 8 -0.02 0.00 0.00 -0.05 0.00 0.06 0.04 0.00 -0.06 79 1 -0.03 0.00 0.00 0.02 -0.05 0.07 -0.04 0.08 -0.08 80 8 0.01 -0.04 -0.03 0.07 -0.14 -0.20 -0.03 0.10 0.20 81 1 0.02 -0.07 -0.02 0.09 -0.27 -0.16 -0.04 0.23 0.15 82 6 0.02 0.01 0.04 0.05 -0.02 0.01 0.03 0.03 0.05 83 8 0.01 -0.01 0.07 0.04 -0.06 0.02 0.01 0.01 0.11 84 8 0.02 0.02 0.02 0.05 -0.02 0.00 0.02 0.05 0.04 85 6 -0.02 -0.03 -0.04 -0.03 -0.07 0.01 -0.03 -0.02 -0.06 86 1 -0.05 0.05 -0.07 -0.06 -0.05 0.00 -0.07 0.11 -0.12 87 1 -0.02 -0.07 -0.08 -0.04 -0.13 0.00 -0.03 -0.08 -0.12 88 1 0.00 -0.09 -0.05 -0.05 -0.05 0.00 -0.02 -0.11 -0.09 89 6 0.00 0.00 0.01 -0.03 -0.03 -0.07 0.00 -0.01 0.01 90 1 0.01 0.00 0.01 -0.04 -0.03 -0.10 -0.03 0.02 0.03 91 1 0.00 0.02 0.02 -0.02 -0.10 -0.15 -0.02 -0.03 0.03 92 1 0.01 -0.01 0.01 -0.09 0.07 -0.07 0.00 -0.05 0.01 93 19 0.01 0.00 0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 43 44 45 A A A Frequencies -- 205.2747 218.6331 218.8760 Red. masses -- 5.7941 6.5950 3.4429 Frc consts -- 0.1439 0.1857 0.0972 IR Inten -- 10.7539 4.6002 31.6812 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.03 -0.04 -0.03 0.08 -0.14 -0.08 2 6 -0.01 -0.03 0.00 0.00 0.05 -0.02 -0.06 0.02 -0.03 3 6 0.00 0.00 -0.01 0.00 0.02 0.01 -0.02 0.06 0.03 4 6 0.01 0.02 -0.01 0.02 0.00 0.01 0.07 0.05 0.03 5 6 0.01 0.00 0.00 0.04 -0.02 -0.02 0.11 -0.06 -0.05 6 1 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.04 -0.01 0.09 7 1 0.00 0.01 0.00 0.05 0.02 0.03 0.13 0.05 0.12 8 1 0.00 0.00 0.00 0.06 -0.01 -0.03 0.17 -0.03 -0.06 9 1 -0.01 -0.03 0.02 -0.03 0.08 -0.07 -0.14 0.04 -0.03 10 8 0.00 -0.01 0.00 0.01 -0.05 -0.03 0.00 -0.13 -0.08 11 8 -0.04 -0.04 -0.02 0.05 0.08 0.01 -0.09 0.02 -0.02 12 8 0.02 0.00 -0.06 -0.08 0.02 0.06 -0.12 0.07 -0.04 13 1 0.00 -0.04 -0.08 -0.10 0.07 0.08 -0.26 0.06 -0.07 14 8 0.02 0.02 -0.03 -0.01 0.01 0.03 0.00 0.08 -0.04 15 1 0.09 -0.02 -0.04 0.07 0.00 0.04 0.73 -0.16 -0.07 16 6 0.01 -0.01 0.02 0.01 0.00 -0.01 0.03 -0.04 0.01 17 8 0.02 -0.01 0.02 -0.02 0.00 0.00 -0.03 -0.02 0.05 18 8 0.00 0.00 0.02 0.00 0.03 0.02 -0.01 0.11 0.13 19 6 0.04 -0.01 0.03 -0.03 0.01 0.00 0.01 0.00 0.11 20 1 0.09 -0.05 0.04 -0.08 0.04 0.01 -0.03 -0.02 0.16 21 1 0.05 0.05 0.08 -0.04 -0.03 -0.03 0.04 0.01 0.08 22 1 0.00 -0.01 0.00 0.01 0.03 0.03 0.06 0.04 0.13 23 6 -0.04 -0.03 -0.01 0.04 -0.01 -0.03 0.00 0.00 0.01 24 6 -0.07 -0.01 0.10 0.00 0.07 -0.02 0.01 -0.01 0.00 25 6 -0.05 -0.02 0.01 0.00 0.06 0.03 0.00 -0.01 0.00 26 6 -0.05 -0.02 -0.01 0.00 0.06 0.01 0.00 0.00 0.01 27 6 -0.05 -0.02 -0.02 0.01 0.04 0.00 -0.01 0.00 0.00 28 1 0.01 -0.09 -0.03 -0.01 0.07 -0.01 0.00 0.00 0.01 29 1 -0.06 -0.10 -0.02 0.01 0.07 0.03 0.01 -0.01 0.00 30 1 -0.04 -0.04 -0.01 0.05 0.08 0.02 0.01 0.02 0.01 31 1 -0.05 -0.02 -0.02 0.01 0.06 0.01 0.01 -0.01 -0.03 32 1 -0.09 -0.03 0.10 -0.05 0.16 -0.09 0.02 -0.02 0.01 33 8 -0.04 -0.01 0.10 0.02 -0.07 -0.13 0.00 0.00 0.01 34 8 -0.06 0.02 0.12 -0.01 0.11 0.05 0.01 -0.01 -0.01 35 8 0.03 0.08 -0.04 -0.01 0.08 0.01 -0.01 -0.02 0.00 36 1 0.01 0.04 -0.03 -0.02 0.04 -0.01 -0.01 -0.02 -0.01 37 8 -0.10 0.01 -0.03 0.00 0.06 -0.06 0.03 -0.03 -0.01 38 1 -0.18 0.00 -0.10 0.00 0.06 -0.07 0.06 -0.02 -0.01 39 6 -0.04 0.00 -0.07 0.06 -0.10 0.08 0.00 0.01 0.00 40 8 -0.01 0.05 -0.07 0.01 -0.19 0.13 0.01 0.01 -0.02 41 8 -0.02 -0.03 -0.08 0.05 -0.10 0.10 0.01 0.02 -0.01 42 6 0.00 -0.03 -0.03 0.03 -0.02 0.02 0.00 0.00 0.00 43 6 -0.02 0.07 0.01 0.00 0.00 0.03 0.00 0.00 0.00 44 6 -0.01 0.07 0.04 -0.04 0.00 0.01 0.01 0.00 0.00 45 6 -0.01 0.05 0.04 -0.05 0.02 0.01 0.01 -0.01 0.00 46 6 -0.07 0.03 0.10 -0.02 0.04 0.07 0.01 -0.01 -0.02 47 1 -0.09 -0.16 -0.07 -0.04 -0.06 -0.06 0.01 0.02 0.01 48 1 0.04 0.06 0.02 0.03 -0.03 -0.03 0.00 0.00 0.00 49 1 0.01 0.14 0.01 -0.02 0.11 -0.03 0.00 -0.03 0.00 50 1 -0.10 0.01 0.12 -0.04 0.07 0.07 0.01 -0.01 -0.02 51 1 -0.08 0.16 -0.04 -0.07 0.07 -0.03 0.01 -0.02 0.01 52 8 0.17 0.02 -0.10 0.19 0.00 -0.04 -0.03 0.00 0.01 53 8 -0.03 0.00 0.07 -0.03 -0.06 0.11 0.00 0.01 -0.02 54 8 -0.03 0.21 0.03 -0.11 0.09 -0.09 0.01 -0.02 0.01 55 1 -0.07 0.26 0.03 -0.07 0.09 -0.13 0.01 -0.02 0.02 56 8 0.07 -0.06 -0.03 -0.03 -0.07 -0.12 0.00 0.02 0.02 57 1 0.11 -0.05 -0.13 -0.03 -0.09 -0.26 -0.01 0.02 0.05 58 6 0.08 -0.02 -0.04 -0.01 -0.05 0.04 0.00 0.01 0.00 59 8 0.17 -0.02 -0.03 -0.08 -0.07 0.04 0.00 0.01 0.00 60 8 0.03 -0.01 -0.03 -0.01 -0.07 0.04 0.00 0.01 0.00 61 6 -0.06 -0.05 0.07 0.06 -0.04 -0.01 -0.01 0.01 0.00 62 1 -0.13 0.11 0.04 0.11 -0.14 0.01 -0.01 0.02 0.00 63 1 -0.05 -0.20 0.12 0.06 0.06 -0.04 -0.01 0.00 0.00 64 1 -0.16 -0.09 0.12 0.13 -0.03 -0.03 -0.01 0.01 0.00 65 6 0.01 -0.01 0.03 0.01 0.02 0.02 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 67 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 68 6 -0.02 0.00 -0.03 0.00 0.03 0.02 0.00 0.00 0.00 69 6 -0.01 0.01 0.06 -0.02 0.02 0.07 0.00 0.00 -0.01 70 1 0.04 -0.03 0.04 0.08 0.01 0.03 -0.01 0.00 -0.01 71 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 72 1 -0.08 0.08 -0.08 0.01 0.04 0.02 0.00 -0.01 0.00 73 1 -0.01 0.02 0.08 -0.01 0.05 0.10 0.00 -0.01 -0.01 74 1 -0.01 -0.01 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 75 8 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 0.00 0.01 76 8 0.01 0.00 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 77 1 0.01 0.01 -0.02 0.00 -0.06 0.02 0.00 0.01 0.00 78 8 -0.01 0.00 0.01 0.04 0.01 -0.02 -0.01 0.00 0.00 79 1 0.02 -0.02 0.02 0.01 0.03 -0.02 -0.01 0.00 0.00 80 8 0.03 -0.10 -0.14 0.00 0.02 0.02 0.00 0.00 0.00 81 1 0.09 -0.15 -0.11 0.00 0.02 0.02 0.00 0.00 0.00 82 6 0.02 -0.02 -0.01 0.01 0.03 -0.03 0.00 0.00 0.00 83 8 0.02 -0.03 -0.03 0.01 0.02 -0.05 0.00 0.00 0.01 84 8 0.02 -0.02 -0.02 0.01 0.03 -0.04 0.00 0.00 0.01 85 6 -0.01 -0.03 0.02 -0.03 0.02 0.02 0.00 0.00 0.00 86 1 -0.01 -0.06 0.04 -0.03 -0.01 0.04 0.00 0.00 -0.01 87 1 -0.01 -0.04 0.04 -0.03 0.01 0.04 0.00 0.00 -0.01 88 1 -0.02 0.02 0.03 -0.04 0.08 0.03 0.01 -0.01 0.00 89 6 0.04 0.00 0.07 0.00 -0.09 -0.14 -0.01 0.00 0.01 90 1 0.04 0.02 0.11 0.03 -0.16 -0.23 -0.02 0.02 0.02 91 1 0.03 0.06 0.15 0.03 -0.14 -0.27 -0.01 0.00 0.01 92 1 0.09 -0.11 0.06 -0.08 0.14 -0.13 -0.01 -0.02 0.01 93 19 0.00 -0.01 0.02 -0.03 -0.01 -0.04 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 229.2399 241.9354 248.1383 Red. masses -- 7.3469 4.9484 5.5017 Frc consts -- 0.2275 0.1707 0.1996 IR Inten -- 8.3455 5.2417 4.7202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.07 0.01 -0.05 0.00 0.00 0.00 2 6 0.01 0.05 -0.01 0.07 0.09 0.00 0.00 0.01 0.00 3 6 0.00 0.01 0.01 0.02 0.02 0.01 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.04 -0.03 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 0.07 -0.06 -0.05 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.06 -0.04 -0.02 0.00 0.00 0.00 7 1 0.02 0.00 0.01 0.10 0.02 0.01 0.00 0.00 0.00 8 1 0.02 0.00 0.00 0.07 -0.04 -0.05 0.00 0.00 0.00 9 1 -0.01 0.07 -0.05 0.02 0.12 -0.07 -0.01 0.01 -0.01 10 8 0.00 -0.02 -0.01 0.06 -0.03 -0.03 0.00 0.00 0.00 11 8 0.07 0.06 0.00 0.19 0.12 0.07 0.01 0.01 -0.01 12 8 -0.06 0.01 0.08 -0.15 0.03 0.12 -0.01 0.00 0.02 13 1 -0.08 0.08 0.10 -0.21 0.15 0.16 -0.02 0.02 0.02 14 8 -0.01 -0.01 0.04 -0.09 0.01 -0.02 0.01 0.00 0.01 15 1 -0.05 0.03 0.06 -0.36 0.07 -0.03 -0.04 0.02 0.01 16 6 0.00 0.00 -0.01 0.06 0.05 -0.05 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.02 0.05 -0.04 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.09 0.04 -0.04 0.00 0.00 0.00 19 6 -0.02 0.00 -0.01 -0.14 0.04 -0.13 0.00 0.00 0.00 20 1 -0.04 0.02 -0.01 -0.27 0.19 -0.17 0.01 0.00 0.01 21 1 -0.02 -0.02 -0.02 -0.20 -0.13 -0.22 0.01 0.01 0.01 22 1 0.00 0.01 0.00 -0.04 0.07 -0.06 0.00 0.00 0.00 23 6 0.02 -0.02 -0.06 -0.04 -0.03 -0.01 0.00 -0.01 -0.01 24 6 -0.04 0.09 0.02 -0.01 -0.06 0.04 0.00 0.01 0.01 25 6 -0.01 0.09 0.03 0.01 -0.06 -0.01 0.00 0.01 0.01 26 6 -0.01 0.03 -0.02 0.01 -0.02 0.02 0.00 0.00 -0.01 27 6 0.00 0.03 -0.02 0.00 -0.01 0.05 0.00 0.00 -0.01 28 1 0.00 0.02 -0.05 0.00 -0.09 -0.03 0.01 -0.02 -0.02 29 1 -0.01 0.04 0.00 0.01 -0.08 -0.02 -0.01 0.00 0.00 30 1 0.01 0.02 -0.01 0.00 0.04 0.02 0.00 -0.01 0.00 31 1 -0.02 0.04 0.01 -0.05 -0.03 0.12 0.00 0.00 -0.01 32 1 -0.03 0.18 -0.03 -0.01 -0.12 0.06 0.02 0.02 0.02 33 8 0.01 -0.03 -0.08 -0.02 0.01 0.08 0.00 0.01 0.01 34 8 -0.05 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.04 -0.01 35 8 0.17 0.24 0.03 -0.04 -0.08 -0.04 0.05 0.05 0.02 36 1 0.09 0.18 0.12 -0.03 -0.08 -0.07 0.03 0.05 0.04 37 8 -0.05 0.07 -0.04 0.05 -0.09 -0.04 -0.02 0.02 0.00 38 1 -0.12 0.05 -0.08 0.14 -0.06 -0.04 -0.05 0.01 -0.01 39 6 0.01 -0.09 0.02 -0.09 -0.01 -0.04 -0.01 -0.02 -0.01 40 8 -0.03 -0.13 0.08 -0.09 0.02 0.00 -0.02 -0.01 0.00 41 8 0.01 -0.12 0.04 -0.09 -0.02 -0.04 -0.01 -0.02 -0.01 42 6 -0.08 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 43 6 0.00 0.03 -0.04 0.01 0.01 0.00 -0.01 -0.03 -0.01 44 6 0.02 0.03 0.00 0.00 0.01 0.01 0.02 -0.03 -0.02 45 6 0.01 0.00 0.02 0.00 0.00 0.01 0.01 -0.02 -0.01 46 6 -0.06 -0.03 0.03 -0.01 0.00 0.02 -0.01 -0.02 -0.02 47 1 -0.02 -0.04 0.09 -0.03 -0.01 -0.01 -0.02 0.01 -0.02 48 1 -0.04 0.06 0.04 0.01 0.01 0.01 0.00 -0.03 -0.02 49 1 -0.01 0.03 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.01 50 1 -0.08 -0.07 0.05 -0.01 -0.01 0.02 -0.01 -0.03 -0.02 51 1 0.09 -0.03 0.05 0.00 0.02 0.00 -0.02 -0.07 -0.02 52 8 -0.22 0.01 0.03 0.03 0.00 -0.01 -0.04 -0.03 0.00 53 8 0.05 0.11 -0.15 0.01 0.01 0.00 -0.03 -0.01 0.02 54 8 0.07 -0.06 0.07 0.00 0.01 0.00 0.03 -0.05 0.00 55 1 0.05 -0.06 0.09 0.00 0.02 -0.01 0.03 -0.06 0.00 56 8 0.11 -0.05 0.08 0.00 0.00 0.01 0.02 0.00 0.04 57 1 0.13 -0.06 -0.07 0.02 0.02 0.06 0.01 0.00 0.02 58 6 0.03 0.01 -0.05 0.00 0.01 0.00 -0.01 0.03 -0.01 59 8 0.15 0.02 -0.05 0.02 0.02 0.00 0.02 0.04 -0.02 60 8 0.01 0.03 -0.05 0.01 0.02 0.00 0.00 0.05 -0.02 61 6 -0.06 0.01 0.07 -0.01 0.00 -0.02 -0.03 0.02 -0.02 62 1 -0.14 0.18 0.05 -0.01 0.01 -0.02 -0.04 0.04 -0.03 63 1 -0.06 -0.12 0.13 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 64 1 -0.14 -0.04 0.14 -0.03 0.01 -0.02 -0.04 0.03 -0.02 65 6 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.01 0.05 -0.01 66 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.05 0.04 0.13 67 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.05 0.13 68 6 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.04 -0.04 0.05 69 6 0.03 -0.02 -0.09 0.00 0.00 0.00 -0.03 -0.02 0.03 70 1 -0.10 -0.03 -0.05 0.00 0.00 0.01 0.04 0.06 -0.01 71 1 -0.01 0.03 -0.04 0.00 0.00 -0.01 0.06 -0.23 0.20 72 1 -0.01 -0.04 -0.03 -0.01 0.01 -0.01 -0.14 -0.03 0.02 73 1 0.02 -0.06 -0.14 0.00 0.00 0.00 -0.01 -0.06 0.05 74 1 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.01 0.06 0.05 75 8 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 0.02 -0.04 76 8 -0.02 0.06 -0.06 -0.01 0.00 -0.01 0.23 -0.14 0.22 77 1 -0.03 0.08 -0.03 -0.01 0.00 0.00 0.30 -0.26 0.07 78 8 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.15 -0.06 -0.20 79 1 0.03 -0.06 0.05 0.01 -0.01 0.01 -0.39 0.23 -0.27 80 8 -0.01 -0.04 -0.04 0.00 -0.01 -0.01 0.06 -0.05 -0.08 81 1 -0.01 -0.03 -0.04 0.01 -0.01 -0.01 0.11 -0.12 -0.04 82 6 -0.01 -0.05 0.03 0.00 0.00 0.00 0.00 0.08 -0.02 83 8 -0.01 -0.03 0.06 0.00 0.00 0.00 0.00 0.07 -0.04 84 8 -0.01 -0.05 0.06 0.00 0.00 0.00 -0.01 0.09 -0.04 85 6 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.05 0.08 0.00 86 1 0.05 0.00 -0.04 0.00 -0.01 0.00 -0.05 0.07 0.01 87 1 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.05 0.05 0.01 88 1 0.07 -0.12 -0.03 0.00 0.00 0.00 -0.07 0.12 0.00 89 6 0.04 -0.06 -0.08 0.07 0.03 0.05 0.02 -0.01 0.00 90 1 0.09 -0.15 -0.14 0.13 -0.05 0.05 0.04 -0.03 0.00 91 1 0.07 -0.05 -0.13 0.09 0.15 0.10 0.03 0.02 0.01 92 1 0.01 0.07 -0.07 0.11 0.01 0.05 0.03 0.00 0.00 93 19 -0.02 0.00 -0.01 0.01 -0.01 0.03 -0.01 0.00 0.01 49 50 51 A A A Frequencies -- 258.1833 264.0294 270.5680 Red. masses -- 1.3846 5.6148 6.1481 Frc consts -- 0.0544 0.2306 0.2652 IR Inten -- 99.4409 1.2576 2.3992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.02 0.01 0.00 0.02 0.02 0.00 2 6 0.02 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.04 0.03 3 6 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 4 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 5 6 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 6 1 0.02 -0.02 -0.01 0.01 -0.02 0.01 0.01 -0.04 0.01 7 1 0.00 0.02 0.01 0.01 -0.01 0.01 0.02 -0.01 0.02 8 1 -0.03 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 9 1 0.05 -0.02 0.02 0.01 -0.02 0.02 0.02 -0.04 0.02 10 8 0.01 0.04 0.02 0.02 -0.01 0.00 0.02 -0.01 0.01 11 8 0.03 -0.02 0.02 -0.02 0.00 0.04 -0.05 -0.01 0.05 12 8 0.03 -0.03 0.01 0.00 0.00 -0.04 0.03 -0.02 -0.08 13 1 0.01 -0.03 0.00 0.06 -0.05 -0.05 0.07 -0.10 -0.10 14 8 -0.08 0.01 0.01 -0.02 0.01 -0.05 -0.04 0.01 -0.07 15 1 0.93 -0.25 0.01 -0.21 0.02 -0.07 -0.09 -0.03 -0.10 16 6 0.00 0.02 -0.01 0.02 0.02 -0.01 0.03 0.03 -0.01 17 8 0.00 0.01 -0.02 0.01 0.01 0.00 0.01 0.02 -0.01 18 8 0.01 -0.02 -0.04 0.04 0.01 0.00 0.05 0.01 0.00 19 6 -0.05 0.01 -0.06 -0.03 0.01 -0.03 -0.04 0.01 -0.05 20 1 -0.09 0.07 -0.08 -0.05 0.05 -0.05 -0.07 0.07 -0.08 21 1 -0.07 -0.06 -0.09 -0.05 -0.03 -0.04 -0.07 -0.04 -0.07 22 1 -0.01 0.01 -0.03 -0.02 0.01 -0.02 -0.02 0.02 -0.04 23 6 0.00 0.00 0.00 -0.01 0.04 0.05 -0.02 -0.06 0.05 24 6 0.00 0.00 0.00 -0.04 -0.01 -0.05 0.02 0.01 0.11 25 6 0.00 0.00 0.00 0.01 -0.03 -0.04 -0.04 0.03 0.11 26 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.04 0.08 27 6 0.01 0.00 0.01 -0.02 0.01 0.05 -0.05 0.00 0.07 28 1 -0.01 0.00 0.00 -0.08 0.11 0.07 0.00 -0.12 0.03 29 1 0.00 0.00 0.00 0.03 -0.02 -0.02 -0.01 -0.04 0.08 30 1 0.00 0.00 0.00 -0.03 0.04 0.01 0.06 0.09 0.10 31 1 0.00 0.00 0.02 -0.02 0.00 0.05 -0.04 0.01 0.05 32 1 -0.01 0.01 -0.01 -0.14 -0.01 -0.10 0.11 0.02 0.15 33 8 0.00 0.00 -0.01 -0.04 -0.06 -0.10 -0.03 -0.02 0.11 34 8 0.00 0.00 0.00 -0.06 0.09 0.07 0.07 0.06 -0.03 35 8 0.01 0.00 0.01 -0.10 -0.10 -0.06 -0.07 0.13 -0.01 36 1 0.01 0.00 0.01 -0.07 -0.11 -0.11 -0.01 0.12 -0.09 37 8 -0.01 0.01 0.00 0.09 -0.10 0.02 -0.05 0.01 -0.09 38 1 -0.03 0.01 -0.03 0.21 -0.06 0.04 -0.06 0.05 -0.20 39 6 0.00 0.00 0.00 0.09 0.06 0.08 0.00 -0.06 -0.03 40 8 0.01 0.01 0.00 0.11 0.06 0.02 0.01 -0.05 -0.04 41 8 0.00 0.00 0.00 0.10 0.07 0.07 0.01 -0.06 -0.04 42 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.08 0.03 0.02 43 6 0.00 0.00 0.00 0.07 0.08 0.01 0.01 0.01 -0.01 44 6 0.00 0.00 0.00 0.01 0.06 0.04 0.01 0.03 -0.05 45 6 0.00 0.00 0.00 -0.02 0.06 0.06 0.02 0.08 -0.09 46 6 0.00 0.00 0.00 -0.05 0.04 0.10 0.05 0.07 -0.07 47 1 0.00 0.00 0.00 -0.03 -0.05 0.08 0.13 0.04 0.09 48 1 0.00 0.00 0.00 0.02 0.08 0.05 -0.06 0.00 -0.07 49 1 0.00 0.00 0.00 0.00 0.16 0.02 0.00 0.02 -0.08 50 1 0.00 0.00 0.00 -0.05 0.02 0.10 0.04 0.13 -0.08 51 1 0.00 0.00 0.00 0.14 0.08 0.08 0.05 -0.03 0.02 52 8 0.00 0.00 0.00 -0.05 0.05 0.04 -0.06 0.03 0.06 53 8 0.00 0.00 0.00 0.12 0.14 -0.09 0.04 -0.01 -0.05 54 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.09 0.04 0.07 55 1 0.00 0.00 0.00 0.03 -0.01 -0.04 0.02 0.04 0.16 56 8 0.00 -0.01 0.00 0.03 -0.04 -0.04 -0.10 0.21 -0.08 57 1 0.00 -0.01 -0.02 0.08 -0.01 -0.09 -0.16 0.21 0.17 58 6 0.00 0.00 0.00 0.02 -0.03 0.02 0.02 -0.08 -0.02 59 8 0.00 0.00 0.00 0.03 -0.03 0.01 -0.07 -0.13 0.01 60 8 0.00 0.00 0.00 0.02 -0.07 0.02 -0.01 -0.18 0.00 61 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.07 -0.03 0.11 62 1 0.00 0.00 0.00 -0.01 0.01 0.04 0.13 -0.01 0.15 63 1 0.00 0.00 0.00 0.00 -0.03 0.06 0.07 0.10 0.04 64 1 0.00 0.00 0.00 0.00 -0.04 0.07 0.12 -0.10 0.18 65 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 66 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.01 67 6 0.00 0.00 0.00 -0.02 -0.03 0.01 0.01 -0.01 0.00 68 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.02 -0.03 -0.02 69 6 0.00 0.00 0.00 0.05 0.00 -0.03 0.02 -0.02 -0.05 70 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.03 0.00 -0.03 71 1 0.00 0.00 0.00 -0.01 -0.05 0.02 0.03 -0.01 0.00 72 1 0.00 0.00 0.00 -0.09 0.00 -0.04 0.03 -0.06 0.00 73 1 0.00 0.00 0.00 0.05 -0.07 -0.10 0.02 -0.03 -0.07 74 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.02 -0.01 0.01 75 8 0.00 0.00 0.00 0.02 -0.03 0.02 0.01 -0.01 0.01 76 8 0.00 0.00 0.00 0.04 -0.04 0.02 0.02 0.00 0.01 77 1 0.00 0.00 0.00 0.05 -0.09 0.00 0.01 -0.02 0.01 78 8 0.00 0.00 0.00 -0.07 -0.03 -0.04 -0.08 -0.01 -0.01 79 1 0.00 0.00 0.00 -0.11 0.02 -0.05 -0.14 0.01 -0.01 80 8 0.00 -0.01 0.00 -0.01 -0.13 -0.08 0.03 0.04 0.00 81 1 0.00 -0.01 0.00 0.04 -0.15 -0.06 0.01 0.03 0.00 82 6 0.00 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.01 0.00 83 8 0.00 0.00 0.00 -0.06 0.01 -0.01 -0.03 0.00 0.00 84 8 0.00 0.00 0.00 -0.08 0.01 0.00 -0.04 0.00 0.00 85 6 0.00 0.00 0.00 0.07 0.03 0.01 0.03 0.01 0.00 86 1 0.00 0.00 0.00 0.11 -0.01 0.01 0.05 0.00 0.00 87 1 0.00 0.00 0.00 0.09 0.13 0.00 0.04 0.06 -0.01 88 1 0.00 0.00 0.00 0.11 -0.02 0.02 0.06 -0.02 0.01 89 6 -0.01 0.00 0.00 -0.14 0.04 -0.04 0.05 -0.07 0.00 90 1 -0.01 0.01 0.00 -0.24 0.16 -0.02 0.07 -0.08 0.01 91 1 -0.01 -0.01 0.00 -0.16 -0.14 -0.12 0.05 -0.03 0.04 92 1 -0.01 0.00 0.00 -0.20 0.07 -0.04 0.08 -0.10 0.00 93 19 -0.01 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 274.3572 274.9558 287.5232 Red. masses -- 5.2941 7.0428 5.0750 Frc consts -- 0.2348 0.3137 0.2472 IR Inten -- 32.5564 1.1974 1.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 2 6 0.00 -0.05 0.06 0.00 0.02 -0.02 0.01 0.01 -0.02 3 6 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 5 6 0.04 -0.03 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 6 1 0.01 -0.05 0.05 0.00 0.02 -0.01 0.00 0.01 -0.02 7 1 0.04 -0.02 0.06 -0.01 0.01 -0.02 -0.01 0.01 -0.02 8 1 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.01 -0.05 0.08 0.00 0.02 -0.02 0.02 0.01 -0.03 10 8 0.03 -0.04 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 11 8 -0.05 -0.04 0.08 0.02 0.01 -0.02 0.01 0.02 -0.01 12 8 -0.02 0.00 -0.07 -0.01 0.00 0.03 0.02 -0.01 0.00 13 1 0.04 -0.09 -0.10 -0.03 0.04 0.04 0.02 0.00 0.00 14 8 -0.06 0.03 -0.13 0.01 -0.01 0.04 0.01 -0.01 0.03 15 1 -0.36 -0.01 -0.18 0.10 0.00 0.05 0.09 0.00 0.04 16 6 0.06 0.05 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 17 8 0.02 0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 18 8 0.09 0.02 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 19 6 -0.08 0.03 -0.09 0.02 -0.01 0.02 0.02 0.00 0.02 20 1 -0.13 0.12 -0.14 0.03 -0.03 0.03 0.02 -0.02 0.03 21 1 -0.13 -0.08 -0.11 0.03 0.02 0.03 0.03 0.02 0.02 22 1 -0.05 0.03 -0.07 0.01 -0.01 0.02 0.01 -0.01 0.01 23 6 -0.06 0.00 0.08 0.01 0.01 -0.02 0.01 0.00 -0.01 24 6 -0.04 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.01 25 6 -0.03 0.01 0.04 0.02 -0.03 -0.04 -0.01 0.01 0.00 26 6 -0.04 -0.01 0.04 0.02 -0.01 -0.02 0.00 0.01 0.00 27 6 -0.06 -0.01 0.08 0.03 0.00 -0.03 0.00 0.01 -0.01 28 1 -0.12 0.03 0.09 0.02 0.03 -0.02 0.03 -0.01 -0.01 29 1 0.00 -0.04 0.03 0.01 0.00 -0.03 -0.01 0.01 0.00 30 1 -0.02 0.05 0.05 0.00 -0.03 -0.03 0.00 0.01 0.00 31 1 -0.07 -0.02 0.09 0.02 -0.01 -0.03 0.00 0.02 -0.01 32 1 0.01 0.06 0.00 -0.06 -0.04 -0.04 -0.02 -0.01 0.01 33 8 -0.08 -0.08 -0.05 0.01 0.01 -0.02 0.01 0.01 0.02 34 8 -0.03 -0.04 -0.04 -0.01 0.05 0.04 0.00 0.03 0.03 35 8 0.07 0.12 0.00 -0.01 -0.09 -0.01 -0.07 -0.02 -0.02 36 1 0.03 0.08 0.04 0.00 -0.07 -0.01 -0.03 -0.01 -0.06 37 8 -0.02 -0.06 -0.04 0.00 0.02 0.02 0.03 -0.02 0.01 38 1 -0.02 -0.02 -0.18 -0.02 0.00 0.06 0.08 -0.01 0.04 39 6 0.07 0.03 0.06 -0.01 0.01 0.00 0.00 -0.01 -0.01 40 8 0.11 0.05 -0.01 -0.02 0.01 0.01 -0.01 -0.02 0.00 41 8 0.11 0.02 0.03 -0.02 0.02 0.00 -0.01 -0.01 0.00 42 6 -0.02 -0.02 -0.03 0.01 0.01 0.04 -0.01 0.02 0.02 43 6 -0.03 -0.06 -0.01 0.00 0.03 -0.02 0.04 0.01 0.01 44 6 0.03 -0.04 -0.02 0.00 0.02 0.00 0.06 0.01 -0.04 45 6 0.02 -0.04 -0.01 -0.01 0.02 0.02 0.01 0.05 -0.02 46 6 -0.01 -0.04 -0.03 -0.01 0.03 0.05 -0.01 0.04 0.02 47 1 -0.04 -0.01 -0.06 0.00 -0.02 0.04 0.02 0.01 0.07 48 1 0.02 -0.05 -0.03 0.00 0.04 0.02 0.03 0.01 -0.03 49 1 -0.01 -0.06 -0.01 -0.01 0.06 -0.01 -0.01 0.07 -0.04 50 1 0.00 -0.06 -0.03 -0.01 0.05 0.05 -0.02 0.04 0.02 51 1 -0.08 -0.08 -0.07 0.00 0.03 -0.03 0.02 -0.10 -0.02 52 8 0.03 -0.04 -0.03 0.03 0.05 0.01 -0.08 0.02 0.04 53 8 -0.08 -0.06 0.07 -0.01 0.00 -0.02 -0.04 0.11 0.06 54 8 0.05 -0.03 0.00 0.00 0.00 -0.01 0.04 -0.14 -0.09 55 1 0.03 -0.02 0.01 0.01 -0.02 -0.01 0.15 -0.29 -0.12 56 8 0.05 -0.03 0.06 0.02 -0.02 -0.01 0.00 0.06 -0.04 57 1 0.06 -0.03 0.03 0.06 0.00 -0.01 -0.01 0.06 -0.01 58 6 -0.01 0.03 -0.01 0.02 -0.02 0.04 0.00 -0.02 -0.05 59 8 0.01 0.04 -0.01 0.00 -0.02 0.03 -0.01 -0.03 -0.05 60 8 0.00 0.07 -0.02 0.02 -0.05 0.04 0.00 -0.10 -0.05 61 6 -0.02 0.01 -0.04 0.02 -0.03 0.01 0.01 0.05 0.09 62 1 -0.05 0.00 -0.06 0.02 -0.06 0.01 0.01 0.16 0.11 63 1 -0.03 -0.02 -0.01 0.02 -0.03 0.00 0.00 0.10 0.07 64 1 -0.03 0.03 -0.06 0.02 -0.02 -0.01 0.02 -0.04 0.19 65 6 -0.01 0.00 0.01 -0.05 -0.06 -0.03 -0.03 0.01 0.06 66 6 -0.01 0.02 0.00 -0.01 0.06 0.01 -0.07 0.01 0.00 67 6 0.00 0.03 0.01 0.00 0.06 0.01 -0.06 0.05 0.04 68 6 -0.01 0.04 0.01 0.02 0.05 -0.04 -0.10 0.09 0.03 69 6 -0.06 0.01 0.03 -0.05 0.01 -0.05 -0.07 0.06 0.10 70 1 0.01 -0.01 0.02 -0.04 -0.09 -0.02 0.03 -0.01 0.08 71 1 0.00 0.02 0.01 0.04 0.04 0.02 -0.11 -0.01 0.05 72 1 0.00 0.04 0.01 0.01 0.02 -0.02 -0.20 0.18 -0.03 73 1 -0.06 0.05 0.06 -0.08 0.04 -0.08 -0.08 0.05 0.07 74 1 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.06 75 8 -0.04 0.02 -0.03 -0.08 0.02 -0.06 -0.08 0.02 -0.02 76 8 0.00 0.02 0.00 0.06 0.03 0.01 0.03 -0.02 0.02 77 1 0.01 0.02 0.00 0.05 -0.06 0.00 0.06 -0.07 -0.04 78 8 0.03 0.03 -0.01 -0.24 0.08 -0.09 0.16 0.04 -0.04 79 1 0.04 0.04 -0.01 -0.40 0.19 -0.11 0.27 0.08 -0.07 80 8 0.02 0.11 0.01 0.18 0.32 -0.10 -0.07 -0.08 -0.11 81 1 0.00 0.09 0.01 0.19 0.35 -0.10 -0.02 -0.25 -0.05 82 6 0.06 -0.01 0.01 0.02 -0.13 0.03 0.09 -0.01 0.03 83 8 0.06 -0.02 0.02 0.02 -0.13 0.08 0.10 -0.02 0.00 84 8 0.09 -0.05 0.02 0.06 -0.20 0.08 0.15 -0.09 0.04 85 6 -0.07 -0.05 -0.01 0.03 -0.16 0.00 -0.11 -0.06 -0.01 86 1 -0.11 0.00 -0.02 0.03 -0.11 -0.02 -0.18 0.00 -0.02 87 1 -0.09 -0.15 0.00 0.04 -0.16 -0.02 -0.14 -0.23 0.02 88 1 -0.11 0.00 -0.02 0.05 -0.21 -0.01 -0.19 0.03 -0.03 89 6 -0.12 0.02 -0.03 0.00 0.02 0.01 0.02 -0.01 0.00 90 1 -0.23 0.15 0.00 0.01 0.00 0.00 0.03 -0.03 -0.01 91 1 -0.15 -0.15 -0.09 0.01 0.03 0.01 0.02 0.01 0.01 92 1 -0.18 0.02 -0.04 0.01 0.02 0.01 0.03 -0.01 0.00 93 19 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 55 56 57 A A A Frequencies -- 290.8856 299.1031 310.3348 Red. masses -- 5.2644 5.1724 4.4995 Frc consts -- 0.2624 0.2726 0.2553 IR Inten -- 4.1424 16.5148 8.1770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.02 0.02 0.00 0.01 0.00 2 6 -0.01 -0.01 0.02 -0.03 -0.05 0.04 -0.01 -0.01 0.00 3 6 -0.01 0.03 0.03 -0.01 0.01 0.04 -0.01 0.00 0.00 4 6 0.01 0.00 0.02 0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.02 -0.01 0.03 0.00 0.01 0.00 6 1 -0.01 0.01 0.03 -0.02 -0.02 0.06 -0.01 0.00 0.01 7 1 0.01 -0.01 0.04 0.01 -0.03 0.07 0.00 0.00 0.01 8 1 0.01 0.02 0.01 0.02 0.02 0.02 0.00 0.03 0.00 9 1 -0.06 -0.02 0.08 -0.05 -0.06 0.10 -0.01 -0.01 0.01 10 8 0.00 -0.03 0.01 -0.01 -0.04 0.03 0.00 -0.02 0.01 11 8 0.01 -0.08 -0.02 -0.06 -0.08 0.01 -0.02 -0.02 0.00 12 8 -0.07 0.03 0.07 -0.03 0.01 -0.01 0.00 0.00 0.01 13 1 -0.16 0.09 0.07 -0.07 -0.02 -0.03 -0.03 0.00 0.01 14 8 -0.01 0.01 -0.03 -0.03 0.02 -0.08 -0.01 0.00 -0.01 15 1 -0.16 0.01 -0.05 -0.18 -0.03 -0.12 -0.01 -0.01 -0.02 16 6 0.02 0.01 0.00 0.03 0.03 0.00 0.01 0.01 0.00 17 8 0.01 0.01 0.00 0.02 0.02 0.00 0.01 0.00 0.00 18 8 0.03 0.01 0.00 0.06 0.01 0.01 0.02 0.00 0.01 19 6 -0.02 0.01 -0.02 -0.03 0.01 -0.04 0.00 0.00 0.00 20 1 -0.03 0.03 -0.04 -0.06 0.06 -0.07 0.00 0.01 -0.01 21 1 -0.04 -0.02 -0.03 -0.06 -0.04 -0.05 0.00 0.00 0.00 22 1 -0.01 0.01 -0.02 -0.03 0.01 -0.04 0.00 0.00 0.00 23 6 0.00 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 24 6 -0.01 -0.05 -0.03 0.05 0.00 -0.01 0.01 0.00 0.00 25 6 0.09 -0.13 -0.03 0.05 -0.02 0.02 0.02 -0.01 0.00 26 6 0.07 -0.08 -0.04 0.04 0.00 0.01 0.02 0.00 0.00 27 6 0.08 -0.06 -0.03 0.03 -0.03 0.02 0.01 0.00 0.00 28 1 -0.02 0.04 0.01 -0.02 -0.04 0.02 0.00 -0.01 0.00 29 1 0.08 -0.10 -0.02 0.05 0.01 0.03 0.02 0.00 0.00 30 1 0.06 -0.13 -0.04 0.07 -0.01 0.01 0.02 0.00 0.00 31 1 0.07 -0.13 -0.03 0.05 -0.05 0.00 0.02 -0.01 -0.01 32 1 -0.09 -0.08 -0.05 0.09 0.00 0.01 0.00 0.00 0.00 33 8 -0.02 -0.04 -0.03 0.01 0.01 0.00 0.01 0.01 0.00 34 8 -0.01 0.13 0.00 0.06 0.03 -0.08 0.01 0.04 0.00 35 8 0.21 -0.13 0.06 0.09 0.00 0.05 0.00 -0.02 0.00 36 1 0.19 -0.05 0.14 0.09 0.03 0.07 0.00 -0.03 0.00 37 8 -0.13 0.14 -0.01 -0.09 0.12 -0.03 -0.01 0.03 0.00 38 1 -0.43 0.05 -0.09 -0.26 0.07 -0.10 -0.04 0.02 -0.01 39 6 -0.01 0.04 0.02 -0.02 -0.01 -0.02 0.00 0.00 -0.01 40 8 0.01 0.06 0.00 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 41 8 -0.01 0.06 0.01 -0.04 0.02 -0.02 -0.01 0.00 -0.01 42 6 0.01 0.03 0.02 0.06 0.00 -0.01 0.01 -0.02 0.01 43 6 -0.03 0.00 0.00 0.01 0.05 0.02 0.00 0.05 -0.04 44 6 -0.04 0.02 -0.04 -0.05 0.01 0.05 -0.03 0.03 0.01 45 6 -0.03 0.06 -0.04 -0.01 -0.03 0.02 -0.01 0.01 0.00 46 6 -0.02 0.07 0.01 0.06 -0.02 -0.06 0.00 0.00 0.00 47 1 0.03 0.01 0.07 0.09 0.06 0.00 0.01 -0.01 0.01 48 1 -0.08 0.01 -0.04 0.00 0.03 0.06 -0.04 0.05 0.03 49 1 -0.05 0.10 -0.07 0.06 -0.05 0.08 0.00 0.01 0.01 50 1 -0.03 0.10 0.01 0.09 -0.01 -0.08 -0.01 0.01 0.00 51 1 -0.03 -0.02 -0.01 0.04 0.08 0.06 0.05 0.08 0.02 52 8 -0.04 0.05 0.04 -0.01 0.00 0.00 -0.02 0.01 -0.01 53 8 -0.02 -0.08 0.03 0.02 0.15 -0.04 0.05 0.06 -0.12 54 8 -0.02 -0.05 -0.01 -0.13 -0.03 -0.08 -0.01 0.06 0.05 55 1 0.02 -0.15 0.02 -0.04 -0.04 -0.18 -0.05 0.09 0.07 56 8 0.05 0.01 -0.01 -0.05 -0.05 -0.05 -0.02 0.00 -0.02 57 1 0.09 0.03 -0.06 -0.10 -0.10 -0.19 -0.01 0.01 0.02 58 6 0.00 -0.03 -0.07 0.02 0.01 0.08 0.02 -0.01 0.09 59 8 -0.02 -0.05 -0.06 -0.01 0.01 0.09 0.01 -0.02 0.10 60 8 -0.01 -0.13 -0.06 0.00 0.06 0.08 0.01 0.05 0.09 61 6 0.02 0.06 0.11 0.01 -0.08 -0.08 0.02 -0.13 -0.07 62 1 0.03 0.18 0.14 0.03 -0.22 -0.10 0.03 -0.28 -0.09 63 1 0.01 0.15 0.08 0.02 -0.12 -0.09 0.03 -0.19 -0.06 64 1 0.04 -0.05 0.23 0.01 0.02 -0.21 0.01 -0.02 -0.20 65 6 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.05 0.02 -0.01 66 6 0.01 -0.02 0.00 -0.03 0.04 0.01 -0.02 -0.07 0.00 67 6 0.01 -0.04 -0.01 -0.03 0.08 0.02 -0.04 -0.10 0.01 68 6 0.01 -0.03 -0.01 -0.04 0.06 0.02 -0.06 -0.04 -0.03 69 6 -0.01 -0.02 0.00 0.02 0.05 0.02 -0.02 -0.04 -0.09 70 1 0.00 0.03 0.00 0.02 -0.05 0.01 -0.14 0.05 -0.04 71 1 0.02 -0.02 -0.02 -0.04 0.04 0.03 -0.04 -0.09 0.00 72 1 0.04 -0.04 0.00 -0.11 0.10 -0.01 -0.07 -0.08 -0.01 73 1 0.00 -0.01 0.03 0.01 0.03 -0.02 -0.01 -0.12 -0.14 74 1 0.02 -0.01 0.01 -0.04 0.03 -0.02 -0.04 -0.07 -0.04 75 8 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.01 -0.04 0.07 76 8 -0.02 -0.01 -0.01 0.04 0.01 0.03 0.00 -0.04 -0.02 77 1 -0.02 0.03 0.00 0.05 -0.06 0.00 0.02 -0.02 -0.04 78 8 -0.01 -0.04 0.03 0.06 0.08 -0.06 0.00 -0.11 0.04 79 1 0.00 -0.07 0.04 0.05 0.14 -0.08 0.07 -0.15 0.05 80 8 0.01 0.01 0.02 -0.05 -0.11 -0.05 -0.02 0.06 -0.03 81 1 -0.02 0.00 0.01 0.00 -0.16 -0.03 0.01 0.16 -0.06 82 6 0.01 0.04 -0.01 -0.03 -0.06 0.01 0.08 0.07 0.01 83 8 0.01 0.04 -0.02 -0.04 -0.07 0.03 0.10 0.11 -0.02 84 8 0.01 0.04 -0.02 -0.05 -0.04 0.03 0.16 -0.04 0.03 85 6 -0.04 0.04 -0.01 0.09 -0.07 0.01 -0.20 0.08 -0.04 86 1 -0.05 0.04 0.00 0.13 -0.09 0.01 -0.31 0.18 -0.06 87 1 -0.05 0.00 0.01 0.11 0.03 -0.01 -0.25 -0.17 -0.01 88 1 -0.06 0.07 -0.01 0.14 -0.14 0.02 -0.32 0.21 -0.08 89 6 -0.03 0.05 0.02 0.05 -0.03 0.02 0.01 -0.01 0.00 90 1 -0.05 0.08 0.03 0.08 -0.05 0.03 0.02 -0.02 0.00 91 1 -0.04 0.02 0.01 0.05 0.04 0.06 0.02 0.01 0.01 92 1 -0.04 0.03 0.01 0.08 -0.07 0.02 0.02 -0.02 0.00 93 19 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 58 59 60 A A A Frequencies -- 315.0005 318.2231 327.6829 Red. masses -- 6.1542 4.9736 4.9312 Frc consts -- 0.3598 0.2967 0.3120 IR Inten -- 1.7926 9.6525 3.8574 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.13 0.02 -0.02 0.10 -0.05 0.01 -0.03 0.05 2 6 -0.05 -0.08 0.02 0.00 0.01 -0.07 -0.02 -0.03 0.05 3 6 -0.04 -0.03 0.02 -0.02 -0.03 -0.08 0.00 0.02 0.07 4 6 -0.06 -0.03 -0.01 -0.08 -0.03 -0.10 0.04 0.01 0.07 5 6 -0.03 0.10 -0.01 -0.07 0.15 -0.11 0.03 -0.07 0.09 6 1 -0.04 0.01 0.00 0.00 0.06 -0.17 -0.01 -0.03 0.12 7 1 -0.06 -0.04 0.00 -0.09 0.01 -0.16 0.04 -0.02 0.11 8 1 -0.07 0.31 -0.04 -0.10 0.31 -0.14 0.04 -0.11 0.09 9 1 -0.07 -0.09 0.06 0.00 0.02 -0.10 -0.04 -0.05 0.11 10 8 -0.03 -0.15 0.05 0.00 -0.08 -0.04 -0.01 -0.01 0.05 11 8 -0.12 -0.10 -0.02 0.02 0.02 -0.05 -0.03 -0.09 -0.01 12 8 -0.02 -0.05 0.09 -0.01 -0.05 0.17 -0.03 0.03 -0.04 13 1 -0.16 0.03 0.09 -0.13 0.16 0.22 -0.07 -0.04 -0.07 14 8 -0.15 0.00 -0.12 -0.10 -0.03 0.02 0.02 0.02 -0.04 15 1 -0.10 -0.10 -0.16 0.13 0.00 0.06 -0.10 -0.03 -0.08 16 6 0.09 0.08 0.03 0.03 0.03 0.02 0.01 0.01 0.00 17 8 0.08 0.01 0.02 0.03 -0.03 0.00 0.01 0.02 0.01 18 8 0.21 0.01 0.09 0.13 0.00 0.09 -0.02 0.00 -0.03 19 6 0.04 0.01 -0.02 0.11 -0.02 0.07 -0.07 0.01 -0.06 20 1 0.04 0.04 -0.05 0.15 -0.09 0.11 -0.10 0.08 -0.10 21 1 0.01 -0.02 -0.01 0.16 0.07 0.09 -0.11 -0.07 -0.07 22 1 0.02 0.01 -0.03 0.09 -0.02 0.05 -0.06 0.01 -0.05 23 6 0.05 0.02 -0.02 -0.01 0.00 -0.01 0.04 0.02 -0.03 24 6 0.03 0.06 -0.06 -0.04 -0.02 0.04 -0.02 0.05 -0.03 25 6 -0.04 0.10 -0.07 -0.01 -0.04 0.02 0.01 0.03 -0.08 26 6 -0.02 0.05 -0.07 0.00 -0.05 0.00 0.02 0.03 -0.08 27 6 0.00 0.02 -0.03 0.00 -0.02 -0.05 0.04 0.00 -0.04 28 1 0.03 0.00 -0.02 0.03 0.04 -0.01 0.02 0.02 -0.03 29 1 -0.06 0.17 -0.05 -0.02 -0.06 0.01 -0.02 0.09 -0.06 30 1 -0.06 0.02 -0.08 0.01 -0.08 0.00 -0.02 -0.01 -0.09 31 1 0.03 0.11 -0.07 -0.01 -0.04 -0.05 0.05 0.05 -0.04 32 1 0.00 0.06 -0.06 -0.04 -0.03 0.04 -0.13 0.02 -0.07 33 8 0.09 0.11 -0.02 -0.04 -0.04 0.03 0.06 0.08 -0.03 34 8 0.00 -0.05 0.03 -0.03 0.01 0.01 -0.05 0.10 0.10 35 8 -0.11 -0.01 -0.01 0.05 0.01 0.02 -0.06 -0.08 -0.02 36 1 -0.10 0.01 -0.01 0.05 0.02 0.03 -0.07 -0.09 -0.01 37 8 0.05 0.02 0.04 -0.02 -0.04 0.01 0.04 0.06 0.03 38 1 0.18 0.00 0.28 -0.03 -0.04 0.00 0.08 0.02 0.23 39 6 0.00 -0.03 -0.03 0.01 0.02 0.03 0.01 -0.01 -0.02 40 8 -0.02 -0.07 -0.03 0.03 0.05 0.03 -0.01 -0.05 -0.01 41 8 -0.03 0.00 -0.01 0.05 -0.01 0.01 -0.02 0.00 0.00 42 6 -0.01 0.02 0.01 -0.02 -0.02 -0.01 -0.07 -0.04 -0.01 43 6 0.02 0.01 0.02 -0.02 -0.03 -0.02 -0.03 -0.09 -0.03 44 6 0.02 0.00 0.03 0.00 -0.01 -0.05 0.03 -0.04 -0.07 45 6 0.01 -0.02 0.05 -0.02 0.04 -0.07 -0.02 0.03 -0.05 46 6 0.02 -0.02 0.04 -0.05 0.03 -0.02 -0.10 0.03 0.07 47 1 -0.01 0.02 0.02 -0.04 -0.05 -0.03 -0.11 -0.10 -0.04 48 1 0.05 0.02 0.04 -0.05 -0.05 -0.08 -0.02 -0.09 -0.10 49 1 0.03 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0.05 0.01 0.01 0.07 0.01 68 6 0.02 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.02 69 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 -0.02 -0.07 70 1 0.02 0.01 0.03 -0.01 -0.02 -0.03 -0.05 -0.01 -0.06 71 1 0.00 -0.02 -0.02 0.01 0.03 0.03 0.05 0.04 0.03 72 1 0.04 0.01 0.00 -0.03 -0.02 0.01 -0.01 -0.07 0.01 73 1 0.00 0.00 0.03 0.00 0.01 -0.03 -0.01 0.01 -0.06 74 1 0.02 -0.03 0.00 -0.02 0.04 0.01 -0.01 0.05 0.02 75 8 0.01 -0.02 0.01 -0.01 0.03 -0.02 -0.02 0.04 -0.02 76 8 -0.03 -0.01 -0.03 0.04 0.02 0.04 0.05 0.02 0.06 77 1 -0.05 0.00 0.00 0.06 0.00 0.01 0.09 0.01 0.01 78 8 -0.06 -0.04 0.03 0.08 0.05 -0.04 0.10 0.07 -0.04 79 1 -0.06 -0.07 0.04 0.06 0.09 -0.05 0.07 0.11 -0.05 80 8 0.05 0.04 -0.01 -0.06 -0.05 0.02 -0.09 -0.03 0.05 81 1 0.04 0.02 0.00 -0.07 -0.03 0.02 -0.12 0.01 0.03 82 6 0.00 0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 83 8 0.01 0.02 -0.02 -0.02 -0.03 0.02 -0.01 -0.02 0.02 84 8 0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 85 6 -0.01 0.02 0.00 0.03 -0.03 0.00 0.01 -0.02 0.00 86 1 -0.02 0.01 0.01 0.05 -0.03 0.00 0.02 -0.01 -0.01 87 1 -0.02 0.01 0.01 0.04 0.01 -0.01 0.02 0.00 -0.01 88 1 -0.02 0.04 0.00 0.05 -0.06 0.01 0.03 -0.05 0.00 89 6 0.08 -0.07 0.00 -0.07 0.05 -0.01 0.05 -0.05 0.00 90 1 0.13 -0.13 0.00 -0.11 0.10 0.00 0.08 -0.08 -0.01 91 1 0.10 0.01 0.04 -0.08 -0.03 -0.05 0.06 0.00 0.02 92 1 0.12 -0.09 0.00 -0.11 0.07 -0.01 0.07 -0.05 0.00 93 19 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 334.1622 342.7464 352.4203 Red. masses -- 4.5201 4.8280 7.2448 Frc consts -- 0.2974 0.3342 0.5301 IR Inten -- 9.9038 21.7947 5.6488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.02 0.00 0.00 3 6 -0.02 -0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.01 4 6 -0.03 -0.01 -0.03 0.01 0.00 0.01 0.00 0.01 -0.01 5 6 -0.02 0.04 -0.05 0.00 -0.01 0.02 0.00 0.01 -0.01 6 1 -0.02 0.00 -0.05 0.00 0.00 0.02 0.02 0.00 -0.02 7 1 -0.03 -0.01 -0.04 0.01 0.00 0.01 -0.01 0.01 -0.02 8 1 -0.02 0.08 -0.05 0.00 -0.02 0.02 0.00 0.01 -0.01 9 1 0.03 0.02 -0.10 -0.01 -0.01 0.02 0.02 0.00 -0.01 10 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.01 0.00 0.00 11 8 -0.07 0.10 0.05 0.00 -0.02 -0.01 0.00 0.01 0.01 12 8 0.08 -0.05 -0.05 -0.01 0.01 0.00 0.01 -0.01 0.00 13 1 0.15 -0.09 -0.05 -0.03 0.01 0.00 -0.16 0.03 -0.03 14 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.05 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 8 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 8 0.04 0.01 0.03 0.00 0.00 -0.01 -0.02 0.00 -0.01 19 6 0.04 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 20 1 0.06 -0.05 0.06 -0.02 0.02 -0.02 0.00 -0.01 0.01 21 1 0.07 0.04 0.04 -0.02 -0.01 -0.01 0.01 0.00 0.01 22 1 0.04 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 23 6 -0.02 -0.01 0.03 0.01 0.01 -0.01 0.07 0.02 0.05 24 6 0.04 -0.01 0.02 -0.01 0.01 0.01 -0.05 -0.02 -0.06 25 6 0.09 -0.05 0.07 0.00 0.01 -0.02 -0.05 -0.01 0.02 26 6 0.06 0.07 0.14 0.01 0.00 -0.03 -0.05 -0.04 0.02 27 6 0.00 0.04 0.10 0.01 0.00 -0.02 0.01 0.00 0.02 28 1 -0.08 -0.04 0.03 0.02 0.00 -0.01 -0.01 0.13 0.08 29 1 0.18 -0.11 0.06 -0.02 0.01 -0.02 -0.03 -0.01 0.03 30 1 0.12 0.16 0.15 0.00 -0.01 -0.03 -0.05 -0.03 0.02 31 1 0.02 -0.06 0.07 0.01 0.01 -0.02 0.03 0.06 0.00 32 1 -0.03 -0.01 -0.02 -0.04 -0.01 0.01 -0.06 0.12 -0.13 33 8 -0.05 -0.10 -0.05 0.01 0.04 0.03 0.02 -0.16 -0.18 34 8 0.04 0.20 0.03 -0.02 0.05 0.02 -0.07 -0.13 0.02 35 8 -0.06 -0.05 -0.09 -0.01 -0.02 0.00 0.05 0.08 0.03 36 1 -0.08 -0.21 -0.18 -0.02 -0.04 -0.01 0.05 0.11 0.06 37 8 0.01 0.09 -0.04 0.01 0.01 0.01 0.00 -0.11 0.01 38 1 -0.14 0.14 -0.39 0.03 0.00 0.10 0.00 -0.06 -0.19 39 6 -0.03 -0.01 -0.02 0.01 -0.01 0.00 0.03 0.05 0.06 40 8 -0.05 -0.04 -0.03 0.01 -0.01 0.00 -0.01 -0.09 -0.07 41 8 -0.08 0.04 0.00 0.02 -0.03 -0.01 -0.19 0.40 0.10 42 6 -0.02 -0.02 -0.03 -0.04 -0.03 -0.04 -0.03 0.00 0.02 43 6 -0.02 -0.05 0.01 -0.03 0.02 -0.01 0.00 0.02 -0.02 44 6 0.03 -0.04 0.01 0.04 0.03 -0.06 -0.01 0.03 -0.04 45 6 0.01 -0.04 0.04 0.00 0.06 -0.06 -0.01 0.04 -0.05 46 6 0.00 -0.02 0.05 -0.06 0.02 -0.01 -0.04 0.02 0.00 47 1 0.00 0.00 -0.01 -0.03 -0.06 -0.02 -0.06 -0.05 0.00 48 1 0.07 -0.03 0.01 -0.01 0.02 -0.06 -0.06 0.02 -0.04 49 1 -0.01 0.02 0.01 -0.02 0.09 -0.09 -0.03 0.03 -0.05 50 1 -0.06 -0.07 0.09 -0.10 0.00 0.02 -0.02 0.04 -0.02 51 1 -0.01 -0.08 0.01 -0.07 -0.08 -0.08 -0.02 0.02 -0.04 52 8 -0.07 -0.05 0.01 -0.07 0.00 -0.03 0.04 0.03 -0.02 53 8 -0.03 -0.01 0.00 -0.12 0.11 0.08 -0.01 0.00 0.01 54 8 0.02 -0.01 0.00 0.05 -0.11 -0.06 0.02 -0.01 0.01 55 1 0.00 0.06 -0.03 0.12 -0.22 -0.06 0.02 -0.06 0.05 56 8 0.07 -0.10 0.02 0.04 0.07 -0.04 -0.03 0.08 -0.02 57 1 0.24 0.03 0.32 0.15 0.18 0.31 -0.08 0.05 -0.06 58 6 -0.02 0.02 -0.03 0.00 -0.02 0.01 0.01 -0.02 0.02 59 8 0.00 0.02 -0.02 0.04 -0.08 0.08 0.02 -0.02 0.02 60 8 -0.02 0.08 -0.04 -0.03 0.12 0.01 0.01 -0.02 0.02 61 6 -0.01 0.02 -0.02 0.04 -0.17 -0.05 0.01 -0.05 0.00 62 1 -0.03 0.03 -0.02 0.03 -0.29 -0.07 0.00 -0.06 0.00 63 1 -0.02 0.01 -0.01 0.04 -0.23 -0.04 0.01 -0.07 0.01 64 1 -0.02 0.02 -0.01 0.03 -0.08 -0.16 0.00 -0.03 -0.02 65 6 0.00 0.00 -0.01 0.06 0.01 0.04 0.01 0.00 0.00 66 6 0.01 0.00 0.00 0.03 -0.03 -0.03 0.00 0.00 0.00 67 6 0.01 0.00 0.00 0.00 -0.08 0.01 -0.01 -0.01 0.01 68 6 0.01 -0.01 0.00 0.02 0.01 0.08 -0.02 0.00 0.01 69 6 -0.01 -0.01 0.00 -0.05 0.03 0.14 -0.01 0.00 0.01 70 1 0.00 0.00 -0.01 0.15 0.01 0.06 0.02 0.00 0.00 71 1 0.01 0.00 0.00 -0.07 -0.08 0.00 -0.02 -0.02 0.01 72 1 0.02 -0.01 0.01 0.02 0.12 0.03 -0.03 0.01 0.00 73 1 0.00 0.01 0.01 -0.01 0.01 0.20 0.00 -0.01 0.02 74 1 0.01 0.01 0.01 0.03 0.01 0.00 -0.01 0.02 -0.01 75 8 0.00 0.00 0.00 0.05 -0.02 -0.02 0.01 0.00 -0.01 76 8 0.00 0.01 0.00 -0.08 0.02 -0.06 0.00 0.00 0.00 77 1 0.00 0.04 0.00 -0.06 0.23 -0.04 0.02 0.07 -0.02 78 8 0.00 0.00 0.00 -0.07 -0.09 0.06 0.01 -0.01 0.00 79 1 -0.01 -0.01 0.01 0.03 -0.14 0.06 0.04 -0.02 0.00 80 8 0.01 0.01 0.02 0.13 0.03 -0.04 0.00 0.01 -0.02 81 1 -0.02 -0.02 0.02 0.17 -0.08 0.01 0.03 0.04 -0.02 82 6 0.00 0.00 0.00 0.02 0.03 0.01 0.01 0.00 0.00 83 8 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 0.00 84 8 0.00 0.01 0.00 -0.04 0.12 -0.03 -0.01 0.03 -0.01 85 6 0.00 0.00 0.00 0.07 -0.02 0.02 0.02 -0.01 0.00 86 1 0.00 0.00 0.00 0.10 -0.06 0.03 0.02 -0.02 0.01 87 1 0.00 0.00 0.00 0.08 0.04 0.02 0.02 0.00 0.00 88 1 0.01 -0.01 0.00 0.09 -0.04 0.03 0.02 -0.02 0.01 89 6 0.07 -0.04 0.02 -0.01 -0.01 -0.01 0.19 -0.12 0.05 90 1 0.12 -0.10 0.01 -0.01 0.00 -0.01 0.28 -0.21 0.07 91 1 0.08 0.05 0.07 -0.01 -0.02 -0.02 0.21 0.07 0.16 92 1 0.11 -0.07 0.02 -0.01 0.00 -0.01 0.29 -0.22 0.05 93 19 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 64 65 66 A A A Frequencies -- 361.0997 368.2669 376.4853 Red. masses -- 3.8084 1.6312 2.8133 Frc consts -- 0.2926 0.1303 0.2349 IR Inten -- 4.3569 52.7012 35.4321 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 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 -0.02 7 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 9 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.03 0.05 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 11 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.05 -0.03 12 8 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.01 0.04 13 1 0.03 -0.01 0.00 0.07 -0.03 -0.01 -0.26 0.08 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 24 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 25 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.04 26 6 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.02 0.01 27 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 -0.03 28 1 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.01 29 1 0.01 0.00 0.00 -0.01 0.02 0.00 0.02 0.01 0.05 30 1 0.01 0.01 0.00 -0.01 0.02 0.00 0.07 -0.06 0.02 31 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.05 -0.04 32 1 0.01 -0.01 0.00 0.02 0.02 -0.01 0.00 0.06 -0.01 33 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.04 34 8 0.01 0.00 0.00 -0.01 -0.07 -0.01 0.00 -0.01 0.03 35 8 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.04 0.02 36 1 0.01 0.01 -0.01 -0.06 -0.10 0.03 -0.02 -0.05 0.00 37 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 38 1 0.00 0.01 0.00 0.03 0.01 0.01 -0.07 0.01 -0.05 39 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 40 8 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.03 0.01 41 8 0.01 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 42 6 0.01 0.01 0.01 0.01 0.02 0.02 -0.03 -0.04 -0.01 43 6 0.00 -0.02 -0.01 -0.03 0.06 -0.02 0.05 -0.06 0.04 44 6 0.00 -0.02 0.00 -0.05 0.04 -0.01 0.04 -0.07 0.04 45 6 0.00 -0.02 0.01 0.01 0.00 -0.02 0.01 -0.03 0.01 46 6 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.03 0.02 47 1 0.00 0.02 0.00 0.01 0.02 0.03 -0.06 -0.03 -0.05 48 1 0.00 -0.02 0.00 -0.05 0.09 0.04 0.10 -0.10 0.01 49 1 -0.01 -0.03 0.01 0.05 0.02 -0.02 0.04 -0.01 0.01 50 1 0.02 0.01 0.00 0.03 0.03 -0.03 -0.03 -0.07 0.04 51 1 0.00 0.00 0.00 -0.04 0.07 -0.03 0.08 -0.05 0.07 52 8 0.02 -0.01 0.00 0.02 0.07 0.00 0.02 -0.11 0.00 53 8 0.01 -0.02 -0.03 -0.01 -0.05 0.00 0.05 0.09 -0.02 54 8 0.01 0.03 0.02 -0.06 -0.04 -0.02 0.01 0.04 0.01 55 1 -0.04 0.10 0.02 -0.01 -0.10 -0.03 -0.07 0.28 -0.07 56 8 -0.01 -0.02 0.02 0.06 -0.03 -0.03 -0.11 0.00 -0.14 57 1 -0.07 -0.07 -0.14 0.38 0.26 0.81 0.05 0.20 0.69 58 6 0.00 0.01 0.01 0.01 0.00 0.03 -0.02 0.01 -0.01 59 8 -0.01 0.03 -0.01 0.00 0.01 0.01 -0.01 0.04 -0.04 60 8 0.02 -0.05 0.01 0.02 -0.04 0.03 0.01 -0.01 -0.02 61 6 -0.01 0.05 0.01 0.00 0.00 0.01 -0.03 0.08 0.00 62 1 -0.01 0.07 0.02 0.00 0.00 0.01 -0.03 0.12 0.00 63 1 -0.01 0.06 0.01 0.00 0.00 0.01 -0.03 0.08 0.01 64 1 -0.01 0.03 0.03 0.00 0.01 0.01 -0.03 0.04 0.04 65 6 0.07 0.02 -0.05 0.00 0.00 -0.02 0.00 0.01 0.04 66 6 -0.07 0.00 0.02 0.00 0.01 0.01 -0.01 -0.02 -0.03 67 6 -0.13 -0.08 0.08 0.00 0.00 0.00 -0.02 -0.01 0.00 68 6 -0.18 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.03 0.03 69 6 -0.03 -0.03 -0.04 0.00 -0.01 -0.02 0.01 0.03 0.02 70 1 0.06 0.03 -0.05 -0.01 0.00 -0.02 0.00 0.00 0.04 71 1 -0.16 -0.15 0.09 0.02 0.00 0.00 -0.06 -0.01 -0.01 72 1 -0.28 -0.04 -0.01 -0.01 -0.02 -0.02 -0.02 0.05 0.02 73 1 0.05 -0.17 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 74 1 -0.14 0.13 -0.08 -0.01 0.02 0.01 -0.01 -0.03 -0.04 75 8 0.08 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.03 76 8 0.01 0.00 0.04 0.01 0.00 0.02 -0.01 -0.03 -0.03 77 1 0.26 0.45 -0.21 0.05 0.06 -0.02 -0.09 -0.19 0.04 78 8 0.09 -0.11 0.02 0.02 0.00 0.00 -0.03 -0.01 0.00 79 1 0.24 -0.12 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 80 8 -0.07 0.17 -0.11 -0.03 -0.01 -0.01 0.02 0.04 -0.01 81 1 -0.02 0.17 -0.10 -0.01 0.06 -0.02 0.02 -0.05 0.01 82 6 0.04 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 83 8 0.01 -0.08 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 84 8 -0.04 0.14 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 85 6 0.10 -0.08 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 0.13 -0.10 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 87 1 0.11 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 88 1 0.14 -0.13 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 89 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 90 1 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.04 0.01 91 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.02 0.00 92 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.03 0.04 0.01 93 19 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 381.0778 387.6973 389.4997 Red. masses -- 2.9884 2.0331 1.4417 Frc consts -- 0.2557 0.1801 0.1289 IR Inten -- 29.7097 66.8267 64.7076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 2 6 -0.10 0.02 -0.01 0.01 0.00 0.00 0.04 0.00 0.00 3 6 -0.07 0.01 0.02 0.01 0.00 0.00 0.03 -0.01 -0.01 4 6 0.00 -0.04 0.04 0.00 0.01 0.00 0.00 0.01 -0.02 5 6 0.01 -0.06 0.03 0.00 0.01 0.00 -0.01 0.02 -0.01 6 1 -0.12 0.02 0.09 0.02 -0.01 -0.01 0.04 -0.01 -0.03 7 1 0.02 -0.07 0.09 0.00 0.01 -0.01 -0.01 0.02 -0.04 8 1 0.02 -0.09 0.04 0.00 0.01 0.00 -0.01 0.03 -0.01 9 1 -0.09 0.05 -0.07 0.01 -0.01 0.01 0.04 0.00 0.00 10 8 -0.10 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 11 8 0.02 0.06 0.02 -0.01 -0.01 -0.01 -0.03 0.00 0.00 12 8 0.02 0.01 -0.09 0.00 0.00 0.01 0.01 -0.01 0.02 13 1 0.64 -0.17 -0.02 -0.10 0.02 0.00 -0.30 0.05 -0.03 14 8 -0.01 -0.05 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 15 1 0.03 -0.07 0.01 0.00 0.01 0.00 0.01 0.02 0.00 16 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.10 0.02 0.05 -0.01 0.00 -0.01 -0.04 -0.01 -0.02 19 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.01 -0.02 21 1 0.02 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 22 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.02 24 6 -0.01 -0.05 -0.01 0.00 -0.01 0.01 -0.01 -0.03 0.03 25 6 0.04 -0.03 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 26 6 0.06 0.04 0.00 0.01 0.01 0.00 0.02 0.03 -0.01 27 6 0.02 0.03 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 28 1 -0.01 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 29 1 0.02 -0.04 -0.01 0.01 -0.01 0.01 0.00 -0.05 0.00 30 1 0.07 0.06 0.00 0.03 0.00 0.01 0.06 0.04 0.00 31 1 0.01 -0.02 0.02 0.00 -0.01 -0.01 -0.02 -0.01 0.00 32 1 -0.03 -0.02 -0.03 0.00 0.01 0.00 0.01 -0.03 0.03 33 8 -0.01 -0.08 -0.05 -0.01 -0.02 -0.01 -0.05 -0.06 0.01 34 8 -0.02 -0.10 0.04 0.00 -0.01 0.01 0.01 0.01 -0.01 35 8 0.07 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 36 1 0.09 0.03 0.02 0.01 0.01 -0.02 0.01 0.01 -0.04 37 8 0.04 0.08 -0.02 0.00 0.02 -0.01 0.00 0.06 -0.05 38 1 0.21 0.00 0.46 0.06 -0.01 0.15 0.35 -0.07 0.84 39 6 -0.02 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 40 8 -0.04 0.02 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 41 8 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 42 6 -0.04 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 43 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 44 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 45 6 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 -0.02 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 47 1 -0.06 -0.03 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.01 48 1 0.00 -0.03 -0.03 0.02 -0.01 0.00 -0.01 0.02 0.01 49 1 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.01 50 1 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 51 1 0.02 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.00 52 8 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 53 8 0.01 0.03 0.00 -0.03 0.05 -0.03 0.00 -0.02 0.01 54 8 0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 55 1 -0.01 0.07 0.01 -0.02 0.09 -0.03 0.01 -0.04 0.00 56 8 -0.07 0.06 -0.04 -0.02 0.00 -0.01 0.02 -0.01 0.02 57 1 -0.15 0.01 -0.08 -0.04 -0.01 -0.01 0.03 -0.01 -0.01 58 6 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.01 59 8 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 60 8 0.01 -0.01 0.00 0.02 -0.05 0.03 -0.01 0.01 0.00 61 6 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 62 1 -0.01 0.02 0.00 -0.01 0.05 0.01 0.00 -0.01 0.00 63 1 0.00 -0.01 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 64 1 -0.01 0.00 0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 65 6 0.00 0.00 0.02 -0.01 -0.02 -0.06 0.00 0.00 0.01 66 6 0.00 -0.01 -0.01 0.01 0.02 0.03 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 -0.01 68 6 0.01 0.01 0.02 0.04 -0.03 0.05 -0.01 0.00 -0.01 69 6 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.02 0.06 -0.02 -0.05 -0.01 0.00 0.00 71 1 -0.02 0.00 0.00 0.03 -0.05 0.04 0.00 0.01 -0.01 72 1 0.01 0.02 0.01 0.03 -0.03 0.05 0.00 0.00 -0.01 73 1 0.00 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 74 1 0.00 -0.01 -0.01 0.02 0.04 0.07 0.00 0.00 -0.01 75 8 0.00 0.00 0.01 -0.04 0.00 -0.12 0.01 0.00 0.02 76 8 -0.01 0.00 -0.01 -0.03 0.06 0.03 0.01 -0.01 0.00 77 1 -0.05 -0.08 0.03 0.28 0.82 -0.22 -0.03 -0.11 0.03 78 8 -0.01 0.00 0.00 0.02 -0.03 0.01 0.00 0.01 0.00 79 1 0.02 0.00 0.00 0.00 -0.04 0.01 -0.01 0.01 0.00 80 8 0.02 0.00 0.00 0.07 -0.05 0.02 -0.02 0.01 0.00 81 1 0.03 -0.01 0.01 0.10 -0.08 0.04 -0.02 0.03 -0.01 82 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.03 0.04 0.01 0.00 -0.01 0.00 84 8 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 0.01 0.00 85 6 0.00 0.00 0.00 -0.04 0.05 -0.02 0.01 -0.01 0.00 86 1 0.00 0.00 0.00 -0.05 0.07 -0.03 0.01 -0.01 0.00 87 1 0.00 0.00 0.00 -0.04 0.03 -0.02 0.01 0.00 0.00 88 1 0.00 0.01 0.00 -0.04 0.03 -0.02 0.01 -0.01 0.00 89 6 -0.02 0.04 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 90 1 0.00 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 91 1 -0.01 0.05 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 92 1 -0.02 0.06 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 398.1133 406.6365 416.5264 Red. masses -- 3.2847 3.4400 1.8767 Frc consts -- 0.3067 0.3351 0.1918 IR Inten -- 37.3563 35.2184 89.2990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 0.00 -0.01 0.00 0.03 -0.04 -0.01 2 6 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.03 0.04 3 6 -0.05 0.03 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 -0.03 5 6 0.01 -0.03 -0.02 0.00 -0.01 0.01 0.00 0.06 -0.06 6 1 -0.06 0.04 0.01 -0.01 0.01 0.00 0.05 -0.02 -0.08 7 1 0.01 -0.03 0.04 0.00 0.00 0.01 -0.02 0.03 -0.02 8 1 0.02 -0.07 -0.02 0.00 -0.02 0.01 0.01 0.09 -0.07 9 1 -0.08 0.01 0.01 -0.03 -0.01 0.03 0.01 -0.05 0.11 10 8 -0.04 0.04 -0.03 -0.01 0.00 0.00 0.08 0.02 -0.03 11 8 0.11 -0.04 0.01 0.03 -0.04 -0.02 -0.03 -0.08 0.01 12 8 -0.03 0.03 -0.01 -0.03 0.02 0.01 -0.10 0.00 0.07 13 1 0.55 -0.04 0.09 0.22 0.00 0.06 0.88 -0.04 0.27 14 8 0.01 -0.02 0.03 0.00 0.00 0.01 0.01 0.03 -0.02 15 1 0.05 -0.01 0.04 0.01 0.00 0.01 0.04 0.02 -0.02 16 6 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 -0.03 0.01 17 8 -0.03 -0.01 -0.03 0.01 0.00 0.00 0.01 0.01 0.02 18 8 0.05 0.02 0.03 0.01 0.00 0.00 -0.05 -0.01 -0.02 19 6 0.02 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 20 1 0.03 -0.04 0.06 -0.01 0.01 -0.01 -0.01 0.02 -0.02 21 1 0.05 0.05 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 22 1 0.03 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 23 6 -0.01 0.00 0.05 0.02 -0.01 -0.02 0.00 -0.01 0.00 24 6 -0.03 0.02 0.02 0.02 0.00 0.01 0.02 0.00 0.01 25 6 -0.04 0.00 -0.03 -0.01 0.01 0.03 0.00 0.01 0.02 26 6 -0.07 -0.05 -0.07 0.00 -0.02 0.00 0.02 0.01 0.01 27 6 -0.03 -0.03 -0.03 0.01 -0.02 -0.03 0.00 -0.01 0.00 28 1 0.01 0.06 0.05 0.03 0.00 -0.02 -0.01 -0.02 0.00 29 1 -0.08 0.01 -0.04 0.00 0.00 0.03 0.01 0.00 0.02 30 1 -0.09 -0.08 -0.07 0.03 -0.06 0.01 0.04 0.01 0.01 31 1 -0.06 0.04 0.03 0.01 -0.01 -0.03 0.01 -0.01 0.00 32 1 0.00 -0.04 0.07 0.02 0.04 0.00 0.02 0.03 -0.01 33 8 -0.04 0.06 0.09 0.02 -0.04 -0.03 0.01 -0.03 -0.03 34 8 0.00 0.15 -0.08 0.02 -0.01 0.03 0.01 -0.02 0.03 35 8 0.02 0.02 0.02 -0.03 0.03 0.00 -0.04 0.02 -0.01 36 1 -0.02 -0.01 0.06 0.00 0.03 -0.04 -0.02 0.00 -0.05 37 8 -0.07 -0.07 -0.03 -0.02 -0.01 -0.01 0.01 0.03 -0.01 38 1 0.14 -0.13 0.47 0.00 -0.02 0.04 0.01 0.02 0.01 39 6 0.04 -0.01 0.05 -0.01 0.01 0.00 -0.01 0.00 -0.01 40 8 0.06 -0.05 -0.03 -0.01 0.03 0.01 -0.01 0.01 0.00 41 8 0.02 0.09 0.02 -0.01 0.02 0.00 -0.01 0.00 0.00 42 6 0.03 -0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 0.01 43 6 0.01 -0.03 0.02 0.07 0.02 0.06 -0.02 0.01 -0.02 44 6 0.00 -0.03 0.03 0.02 0.02 0.06 0.00 0.00 -0.01 45 6 0.00 -0.01 0.02 0.03 0.02 0.06 0.00 -0.01 0.00 46 6 0.01 0.00 -0.03 0.04 0.00 0.03 0.01 0.00 0.01 47 1 0.04 0.01 -0.02 0.06 0.01 0.06 0.00 0.00 0.00 48 1 0.03 -0.04 0.01 0.07 0.03 0.06 0.00 0.02 0.00 49 1 0.02 0.01 0.01 0.08 0.04 0.08 -0.01 -0.02 -0.01 50 1 0.02 -0.02 -0.03 0.04 -0.06 0.05 0.00 0.01 0.02 51 1 0.03 -0.03 0.04 0.10 0.04 0.10 -0.03 0.00 -0.03 52 8 0.00 -0.06 0.01 -0.06 0.04 0.06 0.00 0.02 -0.01 53 8 0.02 0.03 -0.01 0.12 -0.11 0.06 -0.03 0.00 -0.01 54 8 -0.02 0.01 0.00 -0.03 0.02 -0.02 0.01 -0.01 0.00 55 1 -0.04 0.11 -0.04 0.08 -0.20 0.00 0.01 0.00 0.00 56 8 0.03 -0.06 -0.02 -0.03 0.02 -0.06 0.00 0.00 0.01 57 1 0.15 0.05 0.26 -0.03 0.04 0.09 -0.02 -0.02 -0.04 58 6 0.01 0.01 0.00 -0.02 -0.02 -0.10 0.00 0.00 0.01 59 8 -0.02 0.02 -0.01 0.01 -0.08 -0.02 0.00 0.01 0.01 60 8 0.00 -0.01 0.00 -0.08 0.16 -0.11 0.01 -0.01 0.01 61 6 -0.01 0.04 -0.01 0.02 -0.09 -0.01 0.00 0.00 0.00 62 1 0.00 0.05 0.00 0.01 -0.10 -0.02 0.00 0.00 0.00 63 1 -0.01 0.06 -0.01 0.02 -0.07 0.00 0.00 0.00 0.00 64 1 0.00 0.03 0.01 0.04 -0.09 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.05 0.00 0.00 -0.01 66 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 67 6 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 68 6 0.00 0.01 0.01 -0.01 0.01 -0.05 0.00 -0.01 0.00 69 6 0.01 0.01 0.00 0.04 0.00 0.01 -0.01 -0.01 -0.01 70 1 0.01 0.00 0.00 0.05 0.02 0.05 -0.01 0.00 -0.02 71 1 -0.02 -0.01 0.01 0.03 0.03 -0.02 0.01 -0.01 0.00 72 1 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.00 -0.01 0.00 73 1 0.01 -0.01 -0.01 0.02 0.01 -0.02 -0.01 0.00 0.01 74 1 0.00 0.00 0.00 -0.03 0.01 0.01 0.01 0.00 0.00 75 8 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 0.01 0.00 76 8 -0.01 0.00 0.00 0.00 -0.04 0.04 0.00 0.01 0.00 77 1 0.03 0.08 -0.03 0.31 0.59 -0.25 -0.06 -0.12 0.05 78 8 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.28 0.01 0.03 0.08 0.00 -0.01 80 8 0.01 0.01 0.00 -0.04 0.03 -0.01 0.00 -0.01 0.00 81 1 0.00 -0.03 0.01 -0.08 0.05 -0.03 0.01 0.01 0.00 82 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.01 83 8 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 84 8 0.00 -0.01 0.00 0.01 -0.05 -0.01 0.00 0.01 0.00 85 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 86 1 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 87 1 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 88 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 89 6 0.06 -0.09 -0.01 -0.02 0.04 0.01 0.00 0.02 0.01 90 1 0.05 -0.07 0.01 -0.02 0.04 0.01 0.00 0.01 0.01 91 1 0.05 -0.08 0.02 -0.02 0.02 0.00 0.00 0.02 0.02 92 1 0.07 -0.12 -0.01 -0.02 0.04 0.01 0.00 0.02 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 422.7573 427.6542 430.6264 Red. masses -- 4.8255 3.5962 2.1902 Frc consts -- 0.5081 0.3875 0.2393 IR Inten -- 8.3204 18.6401 51.2869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.09 0.02 -0.09 0.07 0.01 -0.02 0.01 2 6 -0.05 0.05 -0.07 0.02 0.06 -0.02 0.01 0.02 0.00 3 6 -0.03 0.05 -0.05 0.00 0.01 -0.05 0.00 -0.01 -0.01 4 6 0.00 -0.03 -0.03 -0.03 0.00 -0.07 -0.01 0.00 -0.02 5 6 -0.04 -0.09 0.06 -0.05 0.00 -0.02 -0.01 0.01 -0.01 6 1 -0.06 0.09 -0.02 0.03 0.02 -0.12 0.02 -0.01 -0.03 7 1 -0.01 -0.02 -0.05 -0.05 0.01 -0.09 -0.01 0.00 -0.02 8 1 -0.13 -0.19 0.09 -0.12 -0.02 -0.01 -0.02 0.02 -0.01 9 1 -0.08 0.05 -0.06 0.04 0.08 -0.08 0.02 0.03 -0.03 10 8 -0.09 -0.06 0.07 0.03 -0.06 0.03 0.02 -0.01 0.00 11 8 0.02 -0.01 -0.13 -0.13 0.12 -0.02 -0.05 0.05 0.01 12 8 0.00 0.06 -0.02 0.00 0.01 -0.02 0.01 -0.01 -0.01 13 1 0.01 0.07 -0.01 0.36 -0.01 0.06 0.07 -0.02 0.00 14 8 0.02 -0.05 0.07 0.01 -0.03 0.04 0.00 0.00 0.00 15 1 0.09 0.03 0.12 0.09 0.04 0.08 0.02 0.01 0.01 16 6 0.06 0.01 0.07 0.05 -0.03 0.09 0.01 -0.01 0.02 17 8 0.14 0.06 0.07 0.15 0.06 0.09 0.03 0.01 0.02 18 8 0.04 -0.01 0.04 -0.04 -0.03 0.00 -0.02 -0.01 0.00 19 6 -0.04 0.04 -0.09 -0.04 0.03 -0.08 -0.01 0.00 -0.01 20 1 -0.07 0.20 -0.23 -0.06 0.20 -0.23 -0.01 0.04 -0.04 21 1 -0.16 -0.14 -0.08 -0.16 -0.16 -0.07 -0.03 -0.03 -0.01 22 1 -0.07 0.02 -0.10 -0.07 0.01 -0.10 -0.01 0.00 -0.02 23 6 0.06 -0.01 -0.07 -0.02 0.02 0.01 -0.01 0.01 0.01 24 6 0.03 -0.01 0.07 -0.04 -0.03 -0.01 -0.01 0.00 -0.02 25 6 -0.04 0.00 0.08 0.01 -0.03 -0.05 0.01 -0.01 -0.03 26 6 -0.02 -0.05 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 27 6 0.01 -0.03 -0.15 -0.03 0.05 0.00 -0.01 0.02 0.03 28 1 0.16 0.04 -0.07 0.00 0.03 0.00 -0.02 0.00 0.01 29 1 -0.03 -0.06 0.06 -0.04 -0.02 -0.05 0.00 0.01 -0.02 30 1 0.07 -0.16 0.02 -0.07 0.06 -0.03 -0.04 0.04 -0.01 31 1 0.02 0.00 -0.17 -0.01 0.03 -0.03 -0.01 0.02 0.02 32 1 0.06 0.04 0.06 -0.04 -0.09 0.02 -0.02 -0.03 -0.01 33 8 0.02 -0.12 -0.01 -0.04 0.04 0.05 -0.01 0.04 0.01 34 8 0.07 0.08 0.01 -0.04 0.01 -0.06 -0.02 -0.02 -0.01 35 8 -0.10 0.07 -0.05 0.08 -0.05 0.03 0.05 -0.02 0.02 36 1 -0.08 0.00 -0.13 0.05 -0.01 0.11 0.03 0.00 0.06 37 8 -0.03 -0.06 -0.01 0.03 -0.01 0.02 0.00 -0.01 0.00 38 1 -0.01 -0.05 -0.01 0.01 0.02 -0.09 0.01 -0.01 0.01 39 6 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 40 8 -0.01 0.04 0.03 0.01 -0.04 -0.01 0.00 -0.02 0.00 41 8 -0.03 0.05 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 42 6 0.06 0.02 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 43 6 -0.05 0.01 -0.03 0.02 -0.02 0.02 0.05 0.00 0.02 44 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.02 45 6 0.02 -0.04 0.02 -0.02 0.02 -0.02 -0.01 0.02 0.01 46 6 0.07 0.00 0.01 -0.04 0.00 -0.04 -0.01 0.00 0.00 47 1 0.09 0.05 0.02 -0.04 -0.03 -0.03 0.00 -0.01 0.02 48 1 0.03 0.04 0.03 -0.03 -0.04 -0.03 -0.01 -0.01 0.01 49 1 0.02 -0.05 0.02 -0.01 0.03 -0.02 0.01 0.03 0.01 50 1 0.04 0.01 0.02 -0.02 0.00 -0.05 0.01 0.00 -0.01 51 1 -0.06 -0.02 -0.05 0.03 0.00 0.03 0.08 0.03 0.06 52 8 -0.02 0.04 0.01 0.02 -0.05 -0.01 -0.01 0.00 0.03 53 8 -0.06 0.00 -0.02 0.02 0.03 0.01 0.10 -0.06 0.00 54 8 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 55 1 -0.01 0.04 -0.05 0.00 -0.03 0.03 0.00 -0.04 0.04 56 8 0.02 -0.04 0.04 0.01 0.01 0.00 -0.01 0.00 -0.02 57 1 0.01 -0.06 -0.05 0.03 0.02 0.01 0.03 0.03 0.07 58 6 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 59 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 60 8 0.00 0.00 0.01 0.01 -0.02 0.01 -0.03 0.05 -0.03 61 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 62 1 0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 63 1 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.02 0.00 64 1 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.03 0.00 65 6 0.00 -0.01 -0.05 0.01 0.01 0.04 -0.01 -0.01 -0.01 66 6 0.01 0.02 0.01 0.00 -0.03 0.00 -0.03 0.03 0.00 67 6 0.00 -0.01 0.02 0.01 0.01 -0.03 -0.04 0.00 0.07 68 6 0.00 -0.03 0.02 0.01 0.03 -0.03 -0.02 -0.03 0.08 69 6 -0.02 -0.03 -0.02 0.02 0.04 0.02 0.01 -0.05 0.00 70 1 -0.03 -0.02 -0.05 0.01 0.01 0.04 0.02 0.00 0.00 71 1 0.00 -0.03 0.03 0.02 0.05 -0.04 -0.10 -0.08 0.08 72 1 -0.01 -0.04 0.02 0.03 0.06 -0.03 -0.08 -0.08 0.08 73 1 -0.01 -0.03 0.00 0.01 0.05 0.01 0.01 -0.10 -0.04 74 1 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.03 -0.01 75 8 0.00 0.02 -0.02 0.01 -0.03 0.04 -0.05 0.03 -0.08 76 8 0.01 0.05 0.00 0.00 -0.05 0.00 -0.02 0.05 0.00 77 1 -0.16 -0.30 0.15 0.16 0.30 -0.15 -0.14 -0.23 0.11 78 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 79 1 0.29 -0.01 -0.03 -0.44 0.01 0.06 0.82 0.01 -0.12 80 8 0.02 -0.02 0.00 -0.04 0.02 0.00 0.09 0.00 -0.01 81 1 0.04 -0.01 0.00 -0.07 -0.01 0.00 0.16 0.00 0.01 82 6 0.01 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 0.00 83 8 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 84 8 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 86 1 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.00 87 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 0.00 88 1 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 89 6 -0.03 0.07 0.02 0.03 -0.05 -0.01 0.01 -0.02 -0.01 90 1 -0.04 0.07 0.01 0.04 -0.06 -0.01 0.01 -0.02 -0.01 91 1 -0.03 0.04 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 92 1 -0.04 0.09 0.02 0.04 -0.05 -0.01 0.01 -0.02 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 76 77 78 A A A Frequencies -- 441.8539 452.0746 462.9226 Red. masses -- 5.1763 7.1333 2.8342 Frc consts -- 0.5954 0.8589 0.3578 IR Inten -- 19.5300 3.7885 11.4941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.07 0.03 2 6 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.06 0.03 -0.02 3 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.06 -0.06 0.05 4 6 0.02 0.01 0.01 0.01 0.00 0.01 0.06 0.00 0.07 5 6 0.01 -0.02 0.03 0.01 0.01 0.01 0.04 0.03 0.09 6 1 -0.02 0.01 0.03 0.01 -0.02 0.01 0.06 -0.14 0.10 7 1 0.02 0.01 0.01 0.01 0.00 0.01 0.05 0.02 0.04 8 1 0.02 -0.04 0.03 0.01 0.03 0.00 0.07 0.14 0.07 9 1 -0.03 -0.06 0.05 0.02 0.01 -0.01 0.09 0.06 -0.10 10 8 -0.03 0.01 0.01 0.01 -0.01 0.00 0.02 -0.05 0.03 11 8 0.08 -0.10 -0.04 -0.01 0.02 0.00 -0.06 0.10 -0.04 12 8 -0.02 0.01 0.03 0.00 -0.01 0.00 -0.02 -0.06 0.00 13 1 -0.08 0.05 0.03 0.04 -0.02 0.01 0.26 -0.11 0.05 14 8 0.01 0.02 -0.01 0.00 0.01 -0.01 -0.03 0.05 -0.06 15 1 -0.02 0.01 -0.01 -0.01 -0.01 -0.02 -0.04 -0.08 -0.12 16 6 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 17 8 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.05 -0.03 -0.02 18 8 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.04 19 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 0.03 20 1 0.01 -0.03 0.03 0.00 -0.01 0.01 0.00 -0.07 0.07 21 1 0.02 0.03 0.01 0.00 0.00 0.00 0.03 0.03 0.02 22 1 0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 0.04 23 6 -0.07 0.02 0.01 0.00 0.00 0.00 0.03 0.01 -0.04 24 6 -0.05 -0.09 0.10 -0.01 -0.02 0.00 -0.01 -0.04 0.03 25 6 -0.05 0.02 -0.02 -0.01 0.00 -0.02 -0.03 -0.02 -0.04 26 6 0.08 0.14 -0.15 -0.01 0.02 -0.03 -0.05 0.00 -0.06 27 6 -0.06 0.05 -0.12 -0.02 0.02 -0.01 -0.04 0.06 -0.07 28 1 0.03 0.10 0.01 0.01 0.01 0.00 0.10 0.02 -0.05 29 1 -0.31 -0.06 -0.12 -0.05 0.00 -0.03 -0.12 -0.04 -0.07 30 1 0.03 0.06 -0.16 -0.04 0.02 -0.03 -0.11 -0.02 -0.07 31 1 -0.11 0.02 -0.05 -0.02 0.03 0.00 -0.03 0.11 -0.07 32 1 0.02 -0.11 0.15 -0.01 -0.02 0.01 0.00 -0.06 0.04 33 8 -0.17 -0.16 0.07 -0.01 -0.02 0.00 -0.01 -0.05 0.03 34 8 -0.01 0.00 -0.06 0.00 -0.01 0.02 0.02 0.04 0.01 35 8 -0.03 0.01 0.02 0.02 -0.01 0.01 0.06 -0.01 0.03 36 1 -0.08 -0.02 0.06 0.03 0.04 0.03 0.03 0.03 0.10 37 8 0.23 0.15 0.15 0.02 0.00 0.02 0.01 -0.05 0.03 38 1 -0.09 0.23 -0.55 0.01 0.01 -0.04 0.03 -0.02 -0.03 39 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.02 40 8 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 41 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 42 6 0.01 -0.01 -0.01 0.01 0.00 0.00 0.04 0.03 0.01 43 6 0.03 0.01 0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 44 6 -0.02 0.01 0.00 0.02 -0.02 0.03 0.02 -0.02 0.02 45 6 -0.01 0.00 -0.02 0.04 0.04 0.01 0.02 -0.01 0.03 46 6 -0.02 -0.01 -0.06 0.02 0.02 0.02 0.05 0.02 0.02 47 1 0.02 0.00 0.00 0.00 -0.01 -0.01 0.06 0.03 0.04 48 1 -0.04 -0.01 -0.02 0.03 -0.05 0.00 0.04 0.02 0.05 49 1 0.01 -0.02 0.00 0.05 0.06 0.00 0.03 0.00 0.02 50 1 0.01 0.00 -0.07 0.02 -0.01 0.02 0.06 0.01 0.02 51 1 0.05 0.03 0.04 -0.07 -0.05 0.01 -0.02 -0.03 -0.02 52 8 0.00 -0.01 0.00 0.03 -0.03 0.01 -0.01 0.04 0.03 53 8 0.05 -0.01 0.01 -0.08 0.00 0.06 -0.03 0.00 -0.01 54 8 -0.02 0.02 0.01 -0.02 -0.04 -0.03 0.01 -0.06 -0.01 55 1 0.03 -0.17 0.09 0.02 0.00 -0.11 -0.19 0.64 -0.29 56 8 0.02 -0.01 0.02 0.03 0.05 -0.02 -0.02 -0.01 -0.03 57 1 0.04 0.00 -0.02 0.01 0.04 -0.03 -0.02 0.00 0.04 58 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 59 8 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.00 60 8 0.00 0.00 0.00 -0.02 0.03 -0.02 -0.02 0.02 -0.02 61 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 62 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 63 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 64 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 65 6 0.00 0.00 0.03 0.17 -0.04 -0.17 -0.02 0.00 -0.01 66 6 -0.01 0.00 -0.01 0.05 0.03 0.00 0.00 0.00 0.01 67 6 -0.01 0.01 0.01 -0.07 -0.02 0.05 0.02 -0.01 -0.01 68 6 0.00 0.00 0.02 -0.10 0.08 0.02 0.01 -0.01 -0.02 69 6 0.01 0.00 0.01 0.07 0.07 0.03 -0.02 -0.01 -0.01 70 1 0.01 0.01 0.03 0.22 -0.15 -0.12 -0.03 0.00 -0.01 71 1 -0.03 0.00 0.01 -0.11 -0.05 0.05 0.04 0.00 -0.01 72 1 -0.02 0.00 0.02 -0.15 0.09 -0.01 0.02 -0.01 -0.02 73 1 0.01 -0.01 -0.02 0.20 -0.03 0.22 -0.03 0.00 -0.02 74 1 -0.01 0.00 -0.01 -0.01 0.21 -0.06 0.01 -0.02 0.02 75 8 -0.02 0.00 -0.01 0.34 -0.02 0.05 -0.03 0.01 -0.01 76 8 -0.01 -0.01 0.00 0.00 0.04 0.00 0.01 0.01 0.00 77 1 0.03 0.06 -0.03 -0.14 -0.22 0.14 -0.02 -0.04 0.03 78 8 0.00 0.01 -0.01 -0.03 -0.02 0.00 0.01 -0.01 0.01 79 1 0.11 0.01 -0.02 0.15 0.00 -0.03 -0.08 -0.02 0.02 80 8 0.02 0.01 0.00 -0.07 0.06 -0.06 -0.01 -0.01 0.00 81 1 0.03 0.00 0.00 -0.08 -0.05 -0.03 -0.03 -0.01 0.00 82 6 0.00 0.00 0.01 -0.12 -0.09 -0.12 0.02 0.01 0.00 83 8 0.00 0.00 -0.01 -0.13 0.11 0.04 0.01 -0.01 0.00 84 8 0.00 0.00 -0.01 -0.02 -0.28 0.10 0.00 0.03 0.00 85 6 0.00 0.00 0.00 -0.09 0.15 -0.04 0.01 -0.01 0.00 86 1 0.00 -0.01 0.01 -0.10 0.20 -0.07 0.01 -0.01 0.00 87 1 0.00 0.00 0.00 -0.08 0.15 -0.07 0.01 -0.02 0.00 88 1 0.00 0.01 0.00 -0.07 0.07 -0.06 0.01 -0.01 0.00 89 6 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 90 1 0.03 -0.05 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 91 1 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 92 1 0.04 -0.07 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 463.4840 464.0119 480.4267 Red. masses -- 2.2405 1.7442 2.1454 Frc consts -- 0.2836 0.2213 0.2918 IR Inten -- 98.3549 71.4710 102.8098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 2 6 0.03 0.01 -0.02 -0.02 -0.01 0.01 0.00 -0.01 0.00 3 6 0.04 -0.03 0.03 -0.02 0.02 -0.02 0.00 0.00 0.00 4 6 0.04 0.00 0.04 -0.02 0.00 -0.02 0.00 0.00 0.00 5 6 0.02 0.01 0.06 -0.01 -0.01 -0.03 0.00 -0.01 0.00 6 1 0.03 -0.07 0.06 -0.02 0.04 -0.04 0.00 0.01 0.00 7 1 0.04 0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 8 1 0.04 0.07 0.05 -0.02 -0.04 -0.03 0.00 -0.01 0.01 9 1 0.04 0.02 -0.04 -0.02 -0.01 0.03 -0.01 -0.01 0.02 10 8 0.00 -0.03 0.02 0.00 0.02 -0.01 -0.01 0.00 0.00 11 8 -0.02 0.03 -0.04 0.02 -0.02 0.02 0.01 -0.03 -0.01 12 8 -0.02 -0.03 0.01 0.01 0.02 0.00 -0.01 0.00 0.01 13 1 0.15 -0.05 0.03 -0.10 0.03 -0.02 0.01 0.01 0.01 14 8 -0.02 0.03 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 15 1 -0.02 -0.04 -0.07 0.01 0.03 0.04 0.00 0.00 0.00 16 6 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 -0.03 -0.02 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 18 8 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 -0.05 0.05 0.00 0.03 -0.03 0.00 0.00 0.00 21 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.01 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 23 6 0.05 0.00 -0.04 -0.03 0.00 0.02 0.03 0.00 -0.01 24 6 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 25 6 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.05 26 6 -0.01 -0.02 0.03 0.01 0.01 -0.01 0.03 -0.01 0.05 27 6 0.03 0.01 -0.04 -0.01 -0.01 0.02 0.04 -0.02 0.00 28 1 0.08 -0.01 -0.05 -0.04 0.00 0.03 0.02 -0.02 -0.01 29 1 0.03 -0.04 0.03 -0.01 0.02 -0.01 0.07 -0.02 0.05 30 1 0.03 -0.05 0.04 -0.01 0.02 -0.01 0.08 -0.02 0.06 31 1 0.04 0.01 -0.06 -0.02 -0.01 0.03 0.05 -0.04 -0.02 32 1 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.02 0.00 33 8 0.03 -0.02 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 34 8 0.00 0.03 -0.03 0.00 -0.01 0.01 -0.02 -0.02 -0.04 35 8 -0.02 0.02 -0.02 0.00 -0.01 0.01 -0.05 0.02 -0.04 36 1 -0.02 -0.02 -0.05 0.01 0.01 0.01 -0.04 -0.02 -0.09 37 8 -0.02 -0.03 -0.01 0.01 0.02 0.01 0.00 0.01 -0.01 38 1 0.02 -0.03 0.05 -0.01 0.02 -0.03 0.01 0.00 0.02 39 6 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 40 8 -0.01 0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 41 8 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 -0.03 -0.03 0.00 0.02 0.01 -0.02 0.00 -0.01 43 6 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.02 44 6 -0.04 0.00 -0.02 0.02 0.00 0.00 -0.06 0.01 -0.03 45 6 -0.02 0.02 -0.04 0.01 -0.01 0.01 -0.04 0.05 -0.06 46 6 -0.04 0.00 -0.05 0.02 0.00 0.02 -0.06 0.02 -0.07 47 1 -0.02 -0.02 -0.05 0.00 0.01 0.02 -0.03 -0.02 -0.01 48 1 -0.06 -0.05 -0.06 0.02 0.03 0.03 -0.15 -0.03 -0.05 49 1 -0.02 0.01 -0.03 0.01 -0.01 0.01 -0.04 0.05 -0.06 50 1 -0.05 0.01 -0.04 0.02 0.00 0.02 -0.05 0.07 -0.08 51 1 0.02 0.02 0.04 -0.03 -0.02 -0.04 0.05 0.01 0.05 52 8 0.00 -0.07 -0.02 0.00 0.04 0.01 0.00 -0.02 0.01 53 8 0.02 0.02 0.00 -0.04 0.00 0.01 0.07 -0.03 0.01 54 8 -0.03 0.04 0.01 0.03 -0.05 -0.01 -0.04 -0.07 0.03 55 1 0.11 -0.48 0.22 -0.13 0.48 -0.22 -0.30 0.74 -0.26 56 8 0.05 0.00 0.04 -0.02 0.00 -0.01 0.10 0.02 0.07 57 1 0.08 0.01 -0.05 -0.04 -0.01 -0.01 0.15 0.02 -0.14 58 6 0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 59 8 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 60 8 0.01 -0.03 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 61 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 62 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 63 1 -0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 64 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 65 6 0.00 0.01 0.03 -0.01 0.01 0.01 0.02 0.00 0.05 66 6 0.00 -0.02 0.00 0.01 -0.02 0.02 -0.02 -0.01 -0.03 67 6 0.01 0.02 -0.04 0.03 0.01 -0.06 -0.04 0.03 0.03 68 6 0.02 0.03 -0.02 0.03 0.02 -0.06 -0.02 0.01 0.05 69 6 0.02 0.03 0.00 0.00 0.04 -0.01 0.04 -0.01 0.03 70 1 0.00 0.01 0.03 -0.02 0.00 0.01 0.03 0.00 0.05 71 1 0.01 0.01 -0.04 0.09 0.01 -0.06 -0.11 0.03 0.02 72 1 0.06 0.06 -0.02 0.10 0.06 -0.07 -0.07 -0.01 0.05 73 1 0.01 0.06 0.00 -0.01 0.08 0.01 0.04 -0.04 0.00 74 1 0.01 -0.01 0.02 0.03 -0.02 0.06 -0.04 0.00 -0.06 75 8 0.02 -0.01 0.04 0.01 -0.01 0.04 0.01 -0.01 0.01 76 8 -0.01 -0.07 0.03 0.00 -0.06 0.05 -0.02 -0.02 -0.03 77 1 0.15 0.25 -0.12 0.15 0.22 -0.09 0.03 0.06 -0.07 78 8 -0.08 0.04 -0.02 -0.09 0.02 -0.01 0.02 0.03 -0.02 79 1 0.59 -0.03 -0.08 0.68 -0.07 -0.07 -0.15 0.08 -0.01 80 8 -0.01 0.01 0.01 -0.05 -0.01 0.01 0.04 0.01 -0.01 81 1 -0.05 -0.03 0.02 -0.10 0.02 -0.01 0.09 -0.01 0.01 82 6 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 0.02 83 8 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 84 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 85 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 86 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 88 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 89 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 90 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 91 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 92 1 -0.02 0.05 0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 489.0860 503.1121 509.2035 Red. masses -- 6.1763 7.9920 4.5655 Frc consts -- 0.8705 1.1919 0.6975 IR Inten -- 3.1397 7.5564 12.1551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.03 0.16 0.01 0.01 -0.03 -0.04 2 6 0.02 0.02 -0.02 0.17 0.09 0.10 -0.01 -0.02 0.07 3 6 0.02 -0.01 0.00 0.15 0.19 0.05 -0.03 0.04 0.03 4 6 0.02 -0.01 0.01 -0.06 -0.15 0.00 -0.07 -0.02 0.00 5 6 0.01 -0.01 0.03 -0.06 -0.10 -0.02 -0.02 0.02 -0.08 6 1 0.02 -0.03 0.02 0.28 0.17 -0.15 -0.01 0.07 -0.04 7 1 0.02 0.01 0.00 -0.08 -0.22 0.03 -0.07 -0.07 0.05 8 1 0.01 0.01 0.03 -0.07 0.06 -0.05 0.00 0.05 -0.08 9 1 0.02 0.02 -0.04 -0.01 0.08 0.22 -0.03 -0.03 0.10 10 8 0.00 -0.02 0.02 0.20 -0.17 0.04 0.05 0.02 -0.04 11 8 -0.01 0.02 -0.03 -0.12 -0.03 -0.05 -0.01 -0.02 0.08 12 8 -0.01 -0.01 0.00 -0.05 0.32 -0.12 0.03 0.05 -0.03 13 1 0.09 -0.02 0.02 0.12 0.09 -0.17 -0.17 0.00 -0.09 14 8 -0.01 0.01 -0.01 -0.07 -0.24 0.13 -0.01 -0.06 0.02 15 1 0.00 -0.01 -0.01 0.07 -0.08 0.22 -0.01 -0.02 0.03 16 6 -0.01 0.01 0.00 -0.08 0.13 -0.01 0.01 -0.01 0.00 17 8 -0.01 -0.01 -0.01 -0.10 -0.06 -0.09 0.01 0.01 0.00 18 8 0.00 0.00 -0.01 0.04 -0.02 -0.05 0.00 0.00 0.01 19 6 0.00 -0.01 0.01 0.02 -0.03 0.05 0.01 0.01 -0.01 20 1 0.00 -0.02 0.02 0.03 -0.15 0.17 0.00 0.02 -0.02 21 1 0.01 0.01 0.00 0.12 0.11 0.02 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.06 -0.01 0.07 0.00 0.01 -0.01 23 6 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.01 24 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.07 -0.03 0.03 25 6 0.02 -0.02 0.03 0.00 0.01 0.02 -0.05 0.03 -0.11 26 6 0.03 -0.03 0.03 0.03 -0.01 0.00 -0.11 0.05 -0.11 27 6 0.02 -0.01 -0.03 0.00 -0.03 -0.03 -0.05 0.06 0.05 28 1 0.01 0.04 -0.01 -0.01 0.03 0.02 0.04 -0.12 0.00 29 1 0.07 -0.01 0.04 0.01 0.00 0.02 -0.22 0.03 -0.14 30 1 0.06 -0.04 0.04 0.06 -0.01 0.01 -0.25 0.08 -0.15 31 1 0.02 -0.06 -0.04 0.01 -0.06 -0.05 -0.05 0.23 0.08 32 1 -0.01 0.00 0.01 0.01 0.01 0.00 0.03 -0.01 -0.01 33 8 -0.02 0.03 0.02 -0.02 0.01 0.01 0.07 -0.10 -0.04 34 8 -0.02 0.04 -0.05 -0.02 -0.01 -0.02 0.10 0.03 0.12 35 8 0.01 0.00 0.00 -0.02 0.01 0.00 0.05 -0.01 0.04 36 1 -0.08 -0.15 0.03 -0.01 0.01 -0.03 -0.05 -0.02 0.18 37 8 -0.01 0.00 -0.01 0.02 0.02 0.00 -0.01 -0.04 0.02 38 1 -0.02 -0.01 0.03 -0.03 0.02 -0.05 0.05 -0.01 0.00 39 6 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.05 40 8 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.04 0.03 0.01 41 8 0.01 0.01 0.01 0.01 0.01 0.00 -0.03 -0.03 -0.01 42 6 -0.01 0.02 0.05 -0.02 -0.01 0.00 0.11 0.04 0.00 43 6 0.03 0.11 -0.11 0.01 0.01 0.00 -0.04 -0.05 0.00 44 6 0.03 0.04 -0.17 0.01 0.01 0.02 -0.06 -0.06 -0.06 45 6 -0.13 -0.20 -0.06 0.01 0.01 0.02 -0.04 -0.04 -0.08 46 6 -0.04 -0.05 -0.02 -0.01 -0.01 0.00 0.05 0.06 0.03 47 1 0.03 0.04 0.10 -0.02 -0.01 -0.01 0.14 0.02 0.05 48 1 0.03 0.14 -0.08 0.01 0.01 0.02 -0.08 -0.10 -0.09 49 1 -0.23 -0.30 -0.06 0.02 0.02 0.02 -0.10 -0.06 -0.10 50 1 -0.03 0.09 -0.06 0.01 -0.03 -0.01 -0.04 0.16 0.06 51 1 0.02 0.04 -0.14 0.00 0.01 0.00 -0.03 -0.04 0.01 52 8 -0.03 0.20 0.01 0.00 0.00 0.00 0.02 0.00 0.03 53 8 0.04 -0.06 0.06 0.00 -0.01 0.01 -0.03 0.04 -0.06 54 8 0.21 0.04 0.02 0.00 -0.01 0.00 -0.02 0.02 0.02 55 1 0.04 0.06 0.22 0.01 0.02 -0.03 -0.05 -0.09 0.15 56 8 -0.20 -0.22 0.03 0.00 0.01 -0.01 0.02 -0.03 0.04 57 1 -0.17 -0.18 0.19 -0.01 0.00 -0.03 0.07 0.00 0.09 58 6 -0.01 0.00 0.02 -0.01 0.00 0.00 0.06 0.02 -0.04 59 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 60 8 0.01 0.00 0.01 0.01 0.00 0.00 -0.05 0.03 -0.01 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 0.02 -0.01 0.00 63 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.03 -0.02 64 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 65 6 0.06 0.00 0.07 0.00 0.00 -0.01 0.00 -0.02 0.02 66 6 -0.01 -0.01 -0.04 0.00 0.00 0.01 -0.03 -0.03 -0.05 67 6 -0.05 0.05 0.03 0.01 -0.01 -0.01 -0.05 0.06 0.03 68 6 -0.02 0.03 0.06 0.00 0.00 -0.01 0.00 0.02 0.08 69 6 0.04 0.01 0.08 -0.01 0.00 0.00 0.03 -0.01 -0.02 70 1 0.09 0.00 0.07 0.01 0.00 0.00 -0.07 -0.02 0.01 71 1 -0.15 0.05 0.02 0.03 -0.01 0.00 -0.17 0.07 0.01 72 1 -0.10 0.04 0.05 0.01 0.00 -0.01 -0.07 -0.03 0.09 73 1 0.06 -0.02 0.08 -0.01 0.00 0.00 0.03 -0.02 -0.03 74 1 -0.04 0.03 -0.08 0.01 0.00 0.01 -0.04 -0.03 -0.08 75 8 0.08 -0.02 0.05 -0.01 0.00 -0.01 0.02 -0.02 0.08 76 8 -0.03 -0.06 -0.03 0.01 0.01 0.01 -0.03 -0.08 -0.04 77 1 0.06 0.12 -0.11 -0.02 -0.03 0.03 0.10 0.17 -0.16 78 8 0.01 0.07 -0.03 0.00 -0.01 0.01 0.01 0.08 -0.04 79 1 -0.02 0.11 -0.04 0.00 -0.02 0.01 -0.04 0.13 -0.05 80 8 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.08 -0.01 0.00 81 1 0.19 0.11 -0.04 -0.02 0.02 -0.01 0.08 -0.20 0.06 82 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.01 83 8 -0.03 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 84 8 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 85 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 1 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 87 1 -0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 88 1 -0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 89 6 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.03 0.06 0.02 90 1 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.05 0.00 91 1 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.06 0.01 92 1 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.03 0.07 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 530.1587 538.8055 555.2573 Red. masses -- 4.2275 4.7152 4.1209 Frc consts -- 0.7001 0.8065 0.7486 IR Inten -- 11.9484 11.0676 11.4274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.02 -0.03 -0.05 0.05 0.02 -0.07 2 6 0.01 0.02 -0.02 -0.03 -0.02 0.05 -0.06 0.05 -0.02 3 6 0.02 -0.01 -0.02 -0.06 0.02 0.06 -0.07 0.01 0.12 4 6 0.02 0.00 -0.01 -0.06 -0.03 0.06 0.00 -0.10 0.14 5 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.08 0.18 -0.04 6 1 0.02 -0.02 0.00 -0.05 0.04 0.05 -0.11 0.02 0.20 7 1 0.02 0.03 -0.03 -0.06 -0.10 0.13 0.01 -0.21 0.25 8 1 -0.01 -0.03 0.03 0.07 0.17 -0.09 0.21 0.49 -0.11 9 1 0.01 0.02 -0.04 -0.03 -0.03 0.08 -0.06 0.06 -0.03 10 8 -0.02 -0.02 0.02 0.04 0.04 -0.05 0.03 0.04 -0.08 11 8 0.00 0.02 -0.02 0.01 -0.02 0.05 0.08 0.02 -0.04 12 8 -0.01 -0.01 0.01 0.03 0.02 -0.03 0.04 0.02 -0.06 13 1 0.06 0.01 0.03 -0.16 -0.06 -0.10 -0.05 -0.16 -0.14 14 8 0.00 0.02 0.00 -0.03 -0.05 -0.01 -0.11 -0.11 -0.03 15 1 0.01 0.02 0.00 -0.05 -0.09 -0.03 -0.12 -0.25 -0.09 16 6 0.00 0.01 0.00 0.01 -0.03 0.01 0.03 -0.03 0.07 17 8 -0.01 0.00 0.00 0.03 0.01 0.03 0.09 0.01 0.11 18 8 0.00 0.00 0.00 -0.03 0.00 0.00 -0.12 -0.02 -0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.03 20 1 0.00 -0.01 0.01 0.00 0.03 -0.04 -0.02 0.06 -0.07 21 1 0.00 0.01 0.00 -0.03 -0.03 0.00 -0.09 -0.14 0.05 22 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.07 -0.06 0.01 23 6 -0.05 0.01 0.02 0.12 -0.02 -0.04 -0.03 0.02 -0.03 24 6 0.01 0.02 -0.01 0.02 -0.04 0.05 -0.04 0.02 0.00 25 6 0.02 0.01 0.00 -0.05 -0.01 -0.03 0.01 -0.01 0.05 26 6 0.01 -0.01 0.00 -0.06 0.02 -0.06 0.06 -0.04 0.02 27 6 -0.03 -0.02 -0.02 0.02 0.05 0.02 0.02 -0.04 -0.07 28 1 -0.05 0.06 0.03 0.13 -0.13 -0.06 0.01 0.09 -0.03 29 1 0.04 0.02 0.01 -0.16 -0.04 -0.07 0.06 -0.01 0.06 30 1 0.01 -0.02 0.00 -0.12 0.02 -0.07 0.13 -0.09 0.03 31 1 -0.04 -0.06 -0.02 0.04 0.20 0.03 0.00 -0.13 -0.05 32 1 0.01 0.00 0.00 0.03 -0.03 0.04 -0.02 0.01 0.01 33 8 -0.04 0.03 0.00 0.08 -0.09 0.02 -0.04 0.04 0.02 34 8 0.02 0.02 0.03 0.03 0.13 -0.06 -0.04 -0.04 -0.02 35 8 0.00 -0.01 0.00 0.03 0.01 0.02 -0.04 0.01 -0.02 36 1 0.09 0.11 -0.05 0.02 0.05 0.07 0.00 -0.01 -0.08 37 8 -0.01 0.01 0.00 0.00 -0.04 0.01 0.01 0.02 0.00 38 1 -0.04 0.00 -0.01 0.06 -0.01 0.00 -0.06 0.00 -0.01 39 6 -0.01 -0.01 0.04 0.02 0.03 -0.08 0.00 0.00 0.03 40 8 0.02 -0.01 -0.01 -0.04 0.01 0.03 0.02 -0.01 0.00 41 8 0.02 0.01 -0.01 -0.03 -0.02 0.01 0.01 0.02 0.01 42 6 -0.07 -0.03 -0.03 -0.12 -0.08 -0.07 0.02 0.02 0.03 43 6 -0.08 0.02 -0.05 0.03 0.09 -0.04 -0.01 -0.02 0.01 44 6 0.05 0.02 0.08 0.03 0.08 0.03 0.01 -0.02 0.01 45 6 0.13 0.03 0.09 0.03 0.02 0.04 0.00 0.00 0.02 46 6 0.05 -0.05 0.06 -0.04 -0.08 -0.05 0.01 0.02 0.01 47 1 -0.09 0.02 -0.09 -0.13 -0.01 -0.13 0.02 0.00 0.04 48 1 0.11 0.09 0.14 0.03 0.14 0.08 0.02 -0.02 0.01 49 1 0.18 0.06 0.10 0.09 0.01 0.07 0.00 0.01 0.01 50 1 0.05 -0.21 0.10 -0.08 -0.21 -0.01 0.06 0.03 -0.02 51 1 -0.11 0.02 -0.07 0.04 0.10 -0.03 -0.02 -0.03 0.00 52 8 -0.05 -0.01 -0.06 -0.11 -0.02 -0.09 0.04 0.01 0.03 53 8 -0.07 -0.10 -0.02 0.06 -0.08 0.08 -0.03 0.01 -0.02 54 8 -0.02 -0.02 -0.04 0.03 -0.03 -0.02 0.00 0.00 0.00 55 1 0.08 -0.09 -0.12 0.02 0.11 -0.11 0.01 -0.04 0.01 56 8 0.01 0.10 -0.07 -0.02 0.02 -0.04 0.00 0.00 0.00 57 1 -0.13 0.02 -0.07 -0.08 -0.01 -0.05 0.01 0.00 0.01 58 6 -0.06 -0.01 0.05 -0.08 -0.02 0.08 0.02 0.00 -0.02 59 8 0.03 0.03 0.02 0.03 0.05 0.03 -0.01 -0.01 -0.01 60 8 0.05 -0.04 0.03 0.08 -0.07 0.05 -0.02 0.02 -0.01 61 6 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 62 1 -0.02 0.01 -0.01 -0.02 0.03 -0.01 0.01 -0.01 0.00 63 1 0.00 -0.03 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 64 1 -0.03 0.02 -0.01 -0.05 0.05 -0.02 0.01 -0.02 0.01 65 6 0.00 -0.04 -0.01 0.03 0.03 0.06 -0.01 -0.02 -0.03 66 6 -0.05 -0.02 -0.06 0.01 0.02 0.01 -0.01 -0.01 -0.01 67 6 -0.08 0.10 0.05 0.01 -0.02 -0.01 -0.01 0.01 0.00 68 6 0.00 -0.04 0.08 0.00 -0.02 -0.03 0.00 0.00 0.01 69 6 0.03 -0.09 -0.06 0.01 0.00 0.05 -0.01 -0.01 -0.02 70 1 -0.13 -0.06 -0.03 0.10 0.06 0.05 -0.05 -0.04 -0.03 71 1 -0.21 0.12 0.02 0.06 -0.02 0.00 -0.03 0.01 0.00 72 1 -0.10 -0.17 0.12 0.00 0.01 -0.04 0.00 -0.02 0.02 73 1 0.04 -0.07 -0.02 0.01 -0.01 0.05 -0.01 0.00 -0.02 74 1 -0.07 -0.02 -0.12 0.01 0.04 0.02 -0.01 -0.01 -0.01 75 8 0.03 -0.02 0.12 0.00 0.01 -0.05 0.00 0.00 0.03 76 8 -0.03 -0.11 -0.06 0.01 0.03 0.02 0.00 -0.01 -0.01 77 1 0.13 0.18 -0.22 -0.04 -0.06 0.06 0.02 0.02 -0.03 78 8 0.04 0.13 -0.05 0.00 -0.02 0.01 0.00 0.01 -0.01 79 1 -0.01 0.21 -0.07 0.03 -0.04 0.01 -0.01 0.02 -0.01 80 8 0.10 -0.03 0.01 -0.04 0.00 -0.01 0.02 0.00 0.00 81 1 0.31 0.23 -0.02 0.12 0.41 -0.10 -0.02 -0.11 0.03 82 6 0.01 0.00 0.00 -0.02 0.00 0.03 0.01 0.00 -0.02 83 8 0.01 0.02 0.00 -0.02 0.00 -0.02 0.01 0.00 0.01 84 8 -0.01 0.04 -0.01 0.00 -0.04 -0.02 0.00 0.02 0.01 85 6 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 86 1 -0.02 0.04 -0.01 0.01 -0.02 0.01 0.00 0.01 -0.01 87 1 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 88 1 -0.02 0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 89 6 0.01 -0.03 -0.01 -0.02 0.06 0.01 0.01 -0.02 -0.01 90 1 0.00 -0.01 0.01 -0.01 0.04 -0.01 0.00 -0.02 0.00 91 1 0.01 -0.02 0.00 -0.02 0.05 -0.01 0.01 -0.03 -0.01 92 1 0.01 -0.04 -0.01 -0.03 0.09 0.02 0.01 -0.03 -0.01 93 19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 573.7140 594.0999 603.8658 Red. masses -- 6.3732 1.4736 6.7036 Frc consts -- 1.2359 0.3064 1.4402 IR Inten -- 3.3113 203.1494 13.1836 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 0.00 -0.01 0.00 0.10 0.28 -0.03 2 6 -0.01 0.06 -0.06 0.00 0.00 0.00 -0.11 -0.04 -0.04 3 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.13 4 6 0.07 -0.03 0.00 0.00 0.00 0.00 0.18 -0.03 -0.17 5 6 0.05 0.02 0.03 0.00 0.00 0.00 0.12 -0.11 -0.07 6 1 -0.01 -0.02 0.05 0.00 0.00 0.00 -0.10 0.09 -0.04 7 1 0.08 -0.01 -0.01 -0.01 0.00 0.00 0.29 0.08 -0.13 8 1 0.03 0.09 0.01 0.00 0.01 0.00 -0.03 -0.22 -0.04 9 1 -0.01 0.08 -0.12 0.00 0.00 0.00 -0.12 -0.06 0.01 10 8 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.10 -0.04 0.02 11 8 0.03 0.06 -0.04 0.00 0.00 0.00 -0.01 -0.07 0.05 12 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.03 13 1 0.11 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.16 0.08 14 8 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 15 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.06 0.18 0.11 16 6 0.01 0.02 0.04 0.00 -0.01 -0.01 0.05 0.15 0.10 17 8 0.03 0.00 0.05 0.00 0.00 0.00 0.06 -0.03 0.15 18 8 -0.05 -0.01 -0.05 0.00 0.00 0.01 -0.11 0.02 -0.22 19 6 -0.02 -0.03 0.03 0.00 0.01 0.00 -0.06 -0.17 0.15 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.10 0.06 21 1 -0.03 -0.06 0.03 0.00 0.01 0.00 -0.08 -0.19 0.15 22 1 -0.03 -0.04 0.02 0.00 0.01 0.00 -0.09 -0.17 0.13 23 6 -0.15 -0.05 0.11 0.00 0.01 -0.01 0.05 -0.03 0.05 24 6 0.17 0.08 0.01 -0.02 0.00 0.00 -0.01 -0.03 -0.01 25 6 0.08 0.09 -0.07 0.00 -0.01 0.00 -0.03 0.00 -0.03 26 6 -0.03 -0.01 -0.07 0.01 0.00 0.01 -0.03 0.04 0.01 27 6 -0.13 -0.07 -0.06 0.01 0.00 0.00 0.03 0.02 0.11 28 1 -0.14 0.14 0.14 0.00 0.00 -0.01 -0.02 -0.13 0.05 29 1 0.06 0.13 -0.05 0.01 -0.01 0.01 -0.07 0.01 -0.03 30 1 -0.09 -0.04 -0.08 0.02 0.00 0.01 -0.08 0.11 -0.01 31 1 -0.17 -0.10 -0.01 0.01 -0.01 0.00 0.06 0.11 0.08 32 1 0.14 0.09 -0.02 -0.03 0.00 -0.01 -0.02 -0.03 -0.02 33 8 -0.05 0.00 -0.07 0.00 0.01 0.00 0.05 -0.03 0.00 34 8 0.19 -0.04 0.21 -0.02 -0.02 0.01 -0.02 0.02 -0.04 35 8 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 36 1 -0.03 -0.05 0.02 0.01 0.01 -0.01 -0.02 0.00 0.06 37 8 -0.05 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 38 1 -0.12 -0.02 0.00 0.00 0.00 -0.01 0.06 0.02 -0.01 39 6 -0.09 -0.08 0.16 0.01 0.00 0.00 0.00 0.00 -0.04 40 8 0.04 0.02 -0.06 0.00 0.00 0.00 -0.02 0.01 0.00 41 8 0.03 0.04 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 42 6 -0.01 -0.05 -0.06 0.08 -0.03 0.00 -0.01 0.00 0.01 43 6 0.01 0.03 -0.02 -0.01 -0.01 0.01 0.02 0.00 0.01 44 6 -0.07 0.00 -0.06 0.01 -0.01 0.00 0.01 0.01 0.01 45 6 0.00 -0.04 -0.12 -0.01 0.01 0.00 -0.02 0.01 0.01 46 6 0.02 -0.04 0.01 -0.01 0.02 0.00 -0.02 0.01 -0.01 47 1 -0.01 0.00 -0.08 0.08 -0.10 0.04 -0.01 -0.01 0.01 48 1 -0.15 -0.02 -0.08 0.02 -0.03 -0.02 0.01 0.00 0.00 49 1 -0.03 -0.09 -0.11 -0.02 0.02 -0.01 -0.01 0.02 0.01 50 1 -0.20 0.01 0.12 -0.01 0.02 0.00 0.01 0.00 -0.03 51 1 0.05 0.08 0.03 0.00 -0.02 0.02 0.01 -0.01 0.01 52 8 -0.07 -0.03 -0.05 -0.02 -0.04 0.01 0.01 0.00 0.01 53 8 0.07 0.00 0.02 -0.02 0.02 0.01 0.01 -0.01 0.02 54 8 -0.04 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 0.00 55 1 -0.11 0.08 0.04 0.01 -0.01 0.00 0.02 0.00 -0.01 56 8 0.03 0.04 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 57 1 -0.03 0.00 -0.06 0.02 0.01 0.00 0.02 0.00 0.01 58 6 -0.02 0.00 0.03 0.10 0.01 -0.02 0.00 0.00 0.00 59 8 0.01 0.02 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 60 8 0.02 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.00 61 6 -0.01 0.02 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 62 1 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 63 1 0.00 0.01 0.00 -0.01 0.08 -0.02 0.00 0.00 0.00 64 1 -0.02 0.03 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 65 6 0.04 0.07 0.12 0.00 -0.01 0.00 -0.01 -0.05 -0.04 66 6 0.03 0.02 0.02 0.01 -0.03 0.02 0.00 -0.03 0.02 67 6 0.02 -0.02 0.00 0.01 0.01 0.01 0.01 0.01 0.01 68 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.02 0.00 69 6 0.03 0.02 0.06 0.00 0.00 0.00 -0.01 0.01 0.00 70 1 0.14 0.19 0.08 0.02 0.00 0.00 -0.01 -0.13 -0.01 71 1 0.06 -0.04 0.01 0.03 0.01 0.01 0.01 0.01 0.01 72 1 0.00 0.07 -0.04 -0.03 0.00 -0.02 -0.01 0.02 0.00 73 1 0.03 -0.01 0.03 0.00 0.02 0.01 -0.01 0.02 0.00 74 1 0.03 0.04 0.03 0.02 -0.03 0.02 0.01 -0.07 0.02 75 8 0.01 0.00 -0.08 0.01 -0.03 -0.01 -0.01 -0.04 0.01 76 8 0.00 0.04 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 77 1 -0.06 -0.06 0.09 -0.02 0.03 0.03 -0.01 0.03 0.02 78 8 -0.01 -0.04 0.02 0.00 0.02 0.00 -0.01 0.02 -0.01 79 1 0.02 -0.05 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.01 80 8 -0.05 0.01 -0.01 -0.03 -0.05 -0.01 -0.01 -0.01 -0.01 81 1 0.05 0.24 -0.07 0.42 0.84 -0.19 0.05 0.09 -0.02 82 6 -0.04 0.01 0.11 0.00 0.00 0.00 0.03 -0.01 -0.07 83 8 -0.03 -0.01 -0.05 0.01 0.00 0.00 0.02 0.01 0.03 84 8 0.02 -0.06 -0.04 0.00 0.01 0.00 -0.01 0.04 0.02 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 1 0.02 -0.06 0.03 0.00 0.01 0.00 -0.02 0.04 -0.02 87 1 0.00 0.04 0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.01 88 1 0.01 0.02 0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 89 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 90 1 -0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.02 0.00 91 1 -0.01 -0.03 0.03 0.00 0.00 0.00 -0.01 0.03 0.01 92 1 0.01 -0.09 -0.01 0.00 0.00 0.00 -0.01 0.03 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 607.6969 615.3205 618.4586 Red. masses -- 5.6658 4.1040 4.3850 Frc consts -- 1.2328 0.9155 0.9882 IR Inten -- 6.5986 17.1607 17.1809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.01 2 6 -0.02 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 3 6 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.01 6 1 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 7 1 0.04 0.01 -0.02 0.02 0.01 0.00 -0.01 0.00 0.00 8 1 -0.01 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.00 9 1 -0.02 -0.02 0.01 -0.01 -0.02 0.02 0.01 0.02 -0.01 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.01 -0.02 0.01 0.00 0.02 -0.01 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 0.03 0.02 0.00 0.02 0.01 0.00 -0.01 0.00 16 6 0.01 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 8 0.01 -0.01 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 18 8 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.01 19 6 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 20 1 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 22 1 -0.01 -0.03 0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 23 6 0.01 0.02 -0.02 0.01 0.03 -0.04 -0.01 -0.01 0.02 24 6 -0.05 -0.01 -0.01 -0.06 -0.01 -0.01 -0.01 0.02 0.00 25 6 -0.01 -0.02 0.01 -0.01 -0.03 0.02 0.01 0.01 -0.01 26 6 0.01 0.00 0.02 0.01 0.00 0.03 0.01 -0.01 -0.01 27 6 0.02 0.01 0.02 0.01 0.01 0.01 0.00 -0.02 0.00 28 1 -0.01 -0.02 -0.02 0.00 -0.02 -0.05 -0.02 0.02 0.03 29 1 0.00 -0.02 0.01 0.01 -0.03 0.02 0.00 0.02 -0.01 30 1 0.02 0.02 0.02 0.03 0.01 0.03 0.00 0.00 -0.01 31 1 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 -0.03 0.00 32 1 -0.06 -0.01 -0.01 -0.07 -0.02 -0.01 -0.03 0.03 -0.01 33 8 0.00 0.01 0.01 -0.01 0.02 0.01 0.01 0.00 -0.02 34 8 -0.05 -0.02 0.01 -0.05 -0.02 0.01 -0.01 -0.05 0.06 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.02 0.02 -0.01 0.04 0.04 -0.03 -0.03 -0.05 0.02 37 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 38 1 0.02 0.01 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 39 6 0.02 0.02 -0.03 0.03 0.03 -0.05 -0.02 -0.02 0.03 40 8 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 41 8 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 42 6 0.09 -0.01 -0.04 0.07 0.01 -0.05 0.14 -0.08 -0.15 43 6 -0.04 0.00 -0.02 -0.05 -0.01 -0.05 0.04 0.07 -0.04 44 6 0.02 0.00 0.02 0.02 0.00 0.03 0.02 0.10 0.02 45 6 0.00 0.02 0.04 0.03 0.01 0.06 -0.04 0.05 0.07 46 6 0.00 0.02 0.02 0.02 0.02 0.03 -0.06 -0.01 -0.02 47 1 0.10 -0.10 0.02 0.09 -0.06 0.00 0.17 -0.24 -0.02 48 1 0.06 0.02 0.04 0.07 0.05 0.07 0.03 0.15 0.06 49 1 0.00 0.04 0.03 0.03 0.03 0.05 0.00 0.07 0.08 50 1 0.01 -0.01 0.02 0.04 -0.04 0.04 -0.14 -0.11 0.05 51 1 -0.05 -0.02 -0.04 -0.07 -0.02 -0.07 0.04 0.07 -0.04 52 8 -0.03 -0.02 -0.02 -0.03 0.00 -0.03 -0.13 -0.04 -0.08 53 8 -0.05 0.03 -0.03 -0.04 -0.03 -0.07 0.05 -0.09 0.06 54 8 0.02 0.00 -0.01 0.00 0.00 -0.01 0.04 -0.01 -0.01 55 1 0.02 0.02 -0.04 0.02 -0.01 -0.03 0.04 0.08 -0.08 56 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.03 -0.03 -0.02 57 1 0.00 0.00 0.01 -0.02 0.00 0.02 0.02 0.01 0.00 58 6 0.12 0.03 -0.02 0.10 0.03 -0.01 0.25 0.06 -0.02 59 8 -0.04 0.00 0.01 -0.03 0.01 0.02 -0.08 0.03 0.04 60 8 -0.04 0.00 0.02 -0.03 -0.02 0.03 -0.06 -0.04 0.08 61 6 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.06 -0.02 62 1 0.02 0.00 0.00 0.02 -0.02 0.00 0.03 0.00 0.00 63 1 -0.01 0.06 -0.03 0.00 0.03 -0.02 -0.02 0.12 -0.06 64 1 0.02 0.02 -0.01 0.01 0.02 -0.02 0.02 0.07 -0.04 65 6 0.02 0.15 0.08 0.02 0.07 0.10 0.00 -0.07 -0.06 66 6 -0.09 0.20 -0.12 0.11 -0.05 0.04 -0.03 -0.02 0.01 67 6 -0.06 -0.06 -0.12 0.04 0.04 0.09 0.00 0.00 -0.01 68 6 0.04 -0.10 -0.03 -0.06 -0.02 0.02 0.01 0.03 0.01 69 6 0.01 -0.04 -0.01 0.00 -0.05 -0.04 -0.01 0.01 0.03 70 1 -0.05 0.26 0.02 0.06 0.41 -0.03 0.00 -0.26 0.02 71 1 -0.04 -0.04 -0.12 0.00 0.04 0.09 -0.01 0.00 -0.01 72 1 0.15 -0.10 0.00 -0.15 -0.10 0.03 0.03 0.05 0.00 73 1 0.03 -0.05 0.02 0.03 -0.12 -0.04 -0.02 0.02 0.02 74 1 -0.15 0.37 -0.19 0.14 -0.09 0.10 -0.02 -0.05 0.00 75 8 0.02 0.27 0.04 0.07 -0.14 -0.08 -0.03 -0.01 0.03 76 8 0.02 -0.14 0.05 -0.03 0.07 -0.03 0.01 0.00 0.00 77 1 0.19 -0.22 -0.25 -0.15 0.12 0.18 0.02 0.00 -0.02 78 8 0.06 -0.09 0.04 -0.02 0.07 -0.03 -0.01 0.00 0.00 79 1 0.00 -0.25 0.10 0.08 0.18 -0.08 -0.03 -0.01 0.00 80 8 0.09 -0.01 0.04 -0.04 0.05 -0.02 0.02 0.04 0.01 81 1 0.07 0.05 0.02 -0.28 -0.43 0.08 -0.30 -0.55 0.13 82 6 -0.07 0.02 0.12 -0.05 0.04 0.26 0.04 -0.03 -0.15 83 8 -0.09 -0.03 -0.05 -0.01 -0.02 -0.09 0.03 0.02 0.05 84 8 0.03 -0.13 -0.02 0.03 -0.04 -0.08 -0.02 0.05 0.04 85 6 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 86 1 0.06 -0.11 0.04 0.03 -0.10 0.05 -0.03 0.08 -0.03 87 1 0.02 0.10 0.02 0.00 0.03 0.04 -0.01 -0.04 -0.02 88 1 0.04 -0.04 0.03 0.00 0.05 0.03 -0.01 -0.01 -0.02 89 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 90 1 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 91 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 92 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 630.3607 642.3648 681.4234 Red. masses -- 6.7519 7.1585 5.2823 Frc consts -- 1.5807 1.7403 1.4451 IR Inten -- 22.0744 5.8731 44.9863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.24 -0.17 -0.04 0.03 -0.03 0.00 0.00 0.00 2 6 0.00 -0.07 -0.04 0.01 0.06 -0.04 0.00 0.00 0.00 3 6 -0.02 -0.01 0.12 0.01 -0.02 0.03 0.00 0.00 0.00 4 6 -0.09 0.09 0.14 -0.01 0.01 0.04 0.00 0.00 0.00 5 6 -0.07 -0.19 -0.09 -0.02 -0.02 0.00 0.00 0.00 0.00 6 1 -0.04 -0.05 0.15 0.01 -0.06 0.05 0.00 0.00 0.00 7 1 -0.07 0.06 0.21 -0.01 0.02 0.03 0.00 0.00 0.00 8 1 0.13 -0.56 -0.03 0.04 -0.06 0.01 0.00 -0.01 0.00 9 1 -0.05 -0.04 -0.10 0.01 0.09 -0.11 0.00 0.00 0.00 10 8 0.10 -0.09 -0.16 0.02 -0.03 -0.04 0.00 0.00 0.00 11 8 0.05 0.00 0.01 -0.01 0.08 -0.01 0.00 0.00 0.00 12 8 -0.01 -0.03 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 13 1 -0.02 -0.10 -0.02 0.12 -0.07 0.01 0.00 0.00 0.00 14 8 0.11 0.12 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.08 -0.01 -0.03 -0.03 0.00 0.00 0.00 16 6 -0.21 0.14 0.17 -0.07 0.01 0.04 0.00 0.00 0.00 17 8 0.15 -0.01 0.02 0.03 0.00 -0.01 0.00 0.00 0.00 18 8 -0.04 -0.16 0.10 -0.01 -0.05 0.06 0.00 0.00 0.00 19 6 0.04 0.07 -0.07 0.02 0.04 -0.04 0.00 0.00 0.00 20 1 0.04 0.15 -0.16 0.02 0.05 -0.05 0.00 0.00 0.00 21 1 -0.06 -0.06 -0.03 -0.01 0.01 -0.03 0.00 0.00 0.00 22 1 -0.01 0.03 -0.08 0.01 0.03 -0.04 0.00 0.00 0.00 23 6 -0.03 0.03 -0.06 0.11 -0.13 0.28 0.00 0.00 0.00 24 6 0.01 0.01 0.01 -0.02 -0.03 -0.05 0.00 0.00 0.00 25 6 0.03 -0.01 0.02 -0.10 0.03 -0.04 0.00 0.00 0.00 26 6 0.00 0.00 0.02 0.04 -0.04 -0.10 0.00 0.00 0.00 27 6 -0.04 0.02 -0.03 0.19 -0.07 0.04 0.00 0.00 0.00 28 1 0.00 0.02 -0.06 0.05 0.08 0.33 0.00 0.00 0.00 29 1 0.07 -0.02 0.02 -0.23 0.06 -0.05 0.00 0.00 0.00 30 1 0.02 -0.02 0.03 -0.02 0.00 -0.11 0.00 0.00 0.00 31 1 -0.07 -0.02 0.00 0.27 0.07 -0.03 0.00 0.00 0.00 32 1 0.02 0.00 0.02 -0.03 0.03 -0.08 0.00 0.00 0.00 33 8 -0.03 0.02 0.00 0.14 -0.08 -0.02 0.00 0.00 0.00 34 8 0.02 -0.01 0.03 -0.08 0.04 -0.11 0.00 0.00 0.00 35 8 0.01 -0.02 -0.01 -0.05 0.09 0.03 0.00 0.00 0.00 36 1 0.02 -0.02 -0.02 -0.09 0.04 0.06 0.01 0.01 -0.01 37 8 -0.01 -0.01 0.00 0.05 0.05 0.02 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 -0.06 0.00 0.02 0.00 0.00 0.00 39 6 0.03 0.03 -0.04 -0.21 -0.18 0.25 0.00 0.00 0.00 40 8 0.01 -0.01 0.02 -0.04 0.07 -0.12 0.00 0.00 0.00 41 8 0.00 0.01 0.02 0.04 -0.04 -0.14 0.00 0.00 0.00 42 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.00 0.00 -0.01 43 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 -0.01 -0.03 44 6 -0.01 0.00 -0.01 0.04 0.01 0.03 0.00 -0.01 0.01 45 6 0.00 -0.01 -0.01 -0.04 0.06 0.08 0.01 0.00 0.01 46 6 0.00 -0.01 0.00 -0.04 0.05 -0.01 0.00 0.00 0.00 47 1 0.01 -0.01 0.00 -0.03 -0.02 0.02 0.01 0.00 -0.01 48 1 -0.02 0.00 -0.01 0.07 0.01 0.02 0.00 0.01 0.02 49 1 0.00 -0.02 -0.01 -0.04 0.11 0.06 0.01 0.01 0.01 50 1 -0.02 0.00 0.01 0.07 0.01 -0.06 0.00 -0.03 0.01 51 1 0.01 0.01 0.01 -0.03 -0.06 -0.02 0.02 0.01 -0.02 52 8 -0.01 0.00 0.00 0.03 -0.01 0.01 -0.02 0.01 -0.01 53 8 0.01 0.00 0.01 -0.04 0.01 -0.02 0.04 -0.13 0.02 54 8 0.00 0.00 0.00 0.03 0.00 -0.01 -0.01 0.01 0.01 55 1 -0.01 0.01 0.00 0.05 -0.01 -0.02 -0.02 0.04 0.00 56 8 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 57 1 -0.02 0.00 -0.01 0.09 0.02 0.02 0.00 0.00 -0.01 58 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 61 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 63 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 65 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.13 0.20 -0.13 66 6 -0.01 0.00 0.00 0.03 0.01 0.00 0.12 -0.03 -0.02 67 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.02 -0.03 0.15 68 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.20 0.13 69 6 0.00 0.01 0.01 -0.02 -0.03 -0.03 -0.04 0.25 -0.15 70 1 0.01 -0.04 0.01 -0.03 0.12 -0.04 -0.21 0.26 -0.17 71 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.17 -0.16 0.16 72 1 0.01 0.02 0.00 -0.03 -0.07 0.01 -0.12 0.13 0.14 73 1 0.00 0.01 0.01 0.00 -0.05 -0.01 -0.10 0.36 -0.19 74 1 -0.01 0.00 0.00 0.03 0.01 0.00 0.11 0.00 -0.04 75 8 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.04 0.03 76 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.06 -0.08 77 1 0.01 -0.01 -0.01 -0.01 0.03 0.01 -0.08 0.15 0.05 78 8 0.00 0.00 0.00 0.01 0.02 -0.01 -0.04 -0.11 0.01 79 1 -0.01 -0.01 0.00 0.02 0.04 -0.01 -0.09 0.00 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.11 0.02 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 -0.02 0.05 82 6 0.01 0.00 -0.02 -0.01 0.01 0.06 -0.01 0.09 -0.04 83 8 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.05 -0.05 0.00 84 8 0.00 0.01 0.01 0.01 -0.01 -0.02 0.09 -0.04 0.02 85 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.12 0.02 86 1 0.00 0.01 0.00 0.01 -0.03 0.01 0.09 -0.16 0.02 87 1 0.00 0.00 0.00 0.00 0.01 0.01 0.06 0.02 0.00 88 1 0.00 0.00 0.00 0.01 0.00 0.01 0.09 -0.17 0.04 89 6 0.01 -0.02 -0.01 -0.03 0.07 0.03 0.00 0.00 0.00 90 1 0.01 -0.02 -0.02 -0.04 0.11 0.08 0.00 0.00 0.00 91 1 0.01 -0.02 -0.02 -0.05 0.10 0.10 0.00 0.00 0.00 92 1 0.00 0.00 -0.01 0.00 -0.06 0.02 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 693.2320 698.3866 703.7643 Red. masses -- 6.2498 4.8616 4.8496 Frc consts -- 1.7696 1.3971 1.4152 IR Inten -- 45.8826 2.1771 42.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.04 -0.01 0.01 0.00 0.00 -0.01 0.01 2 6 -0.03 -0.03 -0.10 -0.01 -0.06 -0.02 0.00 -0.07 -0.02 3 6 0.19 0.01 -0.05 0.02 0.01 -0.01 -0.01 0.01 0.00 4 6 0.28 -0.10 -0.08 0.04 -0.02 -0.01 -0.03 0.00 0.02 5 6 0.10 0.10 0.09 0.02 0.02 0.02 -0.01 0.00 0.01 6 1 0.13 -0.03 0.10 0.01 0.03 0.02 -0.01 0.04 0.00 7 1 0.27 0.01 -0.21 0.04 -0.01 -0.02 -0.04 -0.02 0.03 8 1 0.10 0.39 0.03 0.02 0.06 0.01 0.00 -0.02 0.02 9 1 -0.09 -0.05 -0.02 -0.02 -0.07 0.03 0.00 -0.09 0.02 10 8 -0.10 0.05 -0.03 -0.01 0.02 0.00 0.01 0.01 0.00 11 8 0.01 -0.09 0.00 0.01 -0.06 0.00 0.04 -0.06 -0.02 12 8 -0.05 0.08 0.00 -0.01 0.04 0.01 -0.01 0.03 0.01 13 1 0.06 0.15 0.05 0.01 0.04 0.01 -0.02 0.02 0.00 14 8 -0.10 -0.07 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 15 1 0.01 0.01 0.05 0.00 -0.01 0.01 0.00 -0.02 -0.01 16 6 -0.17 -0.10 0.06 -0.02 -0.02 0.01 0.02 0.00 -0.01 17 8 0.03 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 -0.08 -0.14 0.20 -0.01 -0.02 0.03 0.01 0.02 -0.02 19 6 0.06 0.15 -0.14 0.01 0.02 -0.02 -0.01 -0.02 0.02 20 1 0.05 0.17 -0.14 0.01 0.02 -0.02 -0.01 -0.01 0.01 21 1 0.00 0.08 -0.11 0.00 0.01 -0.01 -0.01 -0.01 0.01 22 1 0.04 0.12 -0.13 0.00 0.02 -0.02 -0.01 -0.01 0.01 23 6 -0.01 -0.04 0.03 0.06 0.20 0.09 0.03 0.18 0.05 24 6 0.03 -0.01 -0.02 -0.07 -0.04 -0.02 0.06 -0.03 0.01 25 6 0.01 0.02 -0.03 -0.03 -0.08 0.05 0.06 -0.03 0.06 26 6 -0.04 0.06 0.05 -0.03 0.03 0.06 -0.07 0.06 0.09 27 6 -0.04 0.01 0.10 0.10 0.13 -0.02 -0.04 0.15 -0.09 28 1 -0.08 -0.19 0.02 0.05 0.37 0.11 0.10 0.37 0.06 29 1 0.03 0.03 -0.02 0.02 -0.11 0.05 0.16 -0.06 0.06 30 1 -0.10 0.15 0.03 0.02 -0.01 0.08 -0.01 -0.01 0.11 31 1 -0.03 0.04 0.08 0.14 0.23 -0.06 -0.02 0.26 -0.10 32 1 0.02 -0.03 -0.01 -0.11 -0.02 -0.05 0.08 -0.01 0.00 33 8 0.01 0.00 0.01 -0.03 0.00 -0.04 -0.02 -0.02 -0.03 34 8 0.01 -0.01 -0.01 -0.04 0.06 0.04 0.05 -0.05 0.00 35 8 0.02 -0.01 0.01 0.02 0.00 0.00 0.05 -0.03 -0.02 36 1 -0.04 -0.06 0.08 0.17 0.20 -0.09 -0.08 -0.22 0.05 37 8 0.00 0.00 -0.01 -0.02 -0.06 0.00 -0.05 -0.08 -0.01 38 1 0.08 0.04 -0.01 0.13 0.00 -0.01 0.16 0.01 -0.03 39 6 0.05 0.03 -0.07 -0.08 0.04 0.08 -0.06 0.03 0.08 40 8 0.01 -0.01 0.03 -0.11 -0.01 -0.10 -0.09 -0.01 -0.08 41 8 -0.02 0.00 0.02 0.09 -0.09 -0.03 0.08 -0.07 -0.02 42 6 -0.01 0.02 0.00 0.03 -0.07 0.02 -0.02 0.06 -0.03 43 6 0.01 -0.01 0.00 -0.05 0.03 -0.02 0.06 -0.02 0.00 44 6 0.01 0.01 0.01 -0.03 -0.04 -0.04 0.01 0.02 0.02 45 6 -0.03 0.04 0.03 0.10 -0.12 -0.10 -0.08 0.09 0.06 46 6 -0.01 0.02 -0.01 0.04 -0.09 0.05 -0.02 0.07 -0.03 47 1 -0.02 0.01 -0.02 0.06 -0.09 0.07 -0.04 0.09 -0.07 48 1 0.01 0.00 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 49 1 -0.03 0.05 0.02 0.07 -0.15 -0.11 -0.06 0.10 0.07 50 1 0.00 0.01 -0.01 0.00 -0.05 0.06 -0.02 0.05 -0.03 51 1 0.01 -0.02 0.00 -0.04 0.07 0.00 0.06 -0.05 0.00 52 8 0.00 -0.01 0.00 0.00 0.04 0.00 -0.01 -0.03 0.00 53 8 -0.01 0.00 0.00 0.01 -0.02 -0.02 0.01 0.03 0.03 54 8 0.01 0.00 0.00 -0.04 0.00 0.00 0.02 0.01 0.00 55 1 0.01 0.01 0.00 -0.05 -0.01 0.02 0.02 0.02 0.00 56 8 -0.01 -0.02 0.00 0.04 0.08 -0.01 -0.03 -0.06 0.01 57 1 0.05 0.01 -0.01 -0.18 -0.05 0.03 0.13 0.04 -0.03 58 6 0.00 0.01 0.00 0.04 -0.03 0.01 -0.04 0.02 -0.01 59 8 0.00 0.00 0.01 -0.01 0.00 -0.03 0.01 0.01 0.02 60 8 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.01 -0.03 -0.02 61 6 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.01 -0.03 0.01 62 1 0.00 -0.02 0.00 -0.02 0.07 -0.01 0.01 -0.06 0.01 63 1 0.00 -0.02 0.00 -0.02 0.07 -0.01 0.02 -0.06 0.01 64 1 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.00 -0.03 65 6 -0.01 0.01 -0.01 0.03 -0.03 0.03 -0.03 0.03 -0.02 66 6 0.02 0.01 0.00 -0.11 -0.03 0.02 0.16 0.04 -0.03 67 6 0.01 0.00 0.00 -0.06 -0.01 -0.01 0.09 0.01 0.02 68 6 -0.01 -0.02 0.00 0.05 0.08 -0.01 -0.07 -0.10 0.02 69 6 -0.02 -0.02 0.00 0.09 0.08 -0.01 -0.12 -0.10 0.04 70 1 -0.02 0.01 -0.01 0.06 -0.02 0.03 -0.06 -0.02 -0.01 71 1 0.01 0.01 0.00 -0.04 -0.04 0.00 0.06 0.05 0.00 72 1 -0.01 -0.02 0.00 0.07 0.10 -0.01 -0.10 -0.09 0.00 73 1 -0.01 -0.03 0.00 0.06 0.16 -0.02 -0.08 -0.23 0.03 74 1 0.03 0.00 0.01 -0.15 0.00 -0.04 0.21 -0.01 0.05 75 8 0.00 0.01 0.01 -0.02 -0.04 -0.03 0.01 0.06 0.03 76 8 0.00 -0.01 -0.01 0.02 0.05 0.04 -0.02 -0.07 -0.05 77 1 -0.01 0.02 0.01 0.03 -0.09 -0.03 -0.05 0.13 0.04 78 8 0.00 0.01 0.00 -0.01 -0.04 0.01 0.01 0.05 -0.01 79 1 0.00 0.01 0.00 -0.04 -0.06 0.02 0.04 0.07 -0.02 80 8 0.00 0.00 0.00 0.02 -0.01 0.01 -0.04 0.02 -0.02 81 1 0.00 0.00 0.00 0.00 -0.07 0.03 -0.01 0.07 -0.03 82 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.05 83 8 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.01 0.01 84 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 85 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 86 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 87 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.03 -0.01 88 1 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.02 -0.04 0.00 89 6 0.00 0.01 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 90 1 0.00 0.01 -0.01 0.09 -0.12 0.00 0.07 -0.10 0.00 91 1 0.00 -0.01 -0.02 0.02 0.14 0.10 0.02 0.12 0.09 92 1 -0.02 0.04 0.01 0.10 -0.14 -0.02 0.08 -0.12 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 711.1494 727.5085 750.4531 Red. masses -- 5.0765 4.9558 3.8283 Frc consts -- 1.5126 1.5454 1.2703 IR Inten -- 13.8981 30.9937 42.7504 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 0.06 -0.21 0.06 2 6 0.00 0.02 0.01 0.01 -0.03 -0.02 -0.08 0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.01 -0.03 4 6 0.01 0.00 -0.01 -0.02 0.00 0.02 0.06 -0.01 -0.04 5 6 0.01 0.00 -0.01 -0.01 0.00 0.02 0.03 -0.07 -0.03 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.16 0.03 0.04 7 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.15 0.02 0.04 8 1 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.04 0.77 -0.19 9 1 0.00 0.02 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.03 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.04 0.05 11 8 -0.01 0.02 0.01 0.03 -0.02 -0.02 -0.01 0.01 0.02 12 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 13 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 15 1 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.09 0.03 16 6 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.16 0.28 0.13 17 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.07 18 8 0.00 -0.01 0.01 0.01 0.01 -0.01 0.05 -0.08 -0.02 19 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 20 1 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.06 0.06 21 1 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.07 0.07 -0.05 22 1 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.04 0.01 0.02 23 6 0.00 -0.03 0.00 0.01 -0.03 0.00 0.00 0.04 0.00 24 6 -0.04 0.01 0.00 0.10 0.01 0.01 0.01 0.02 0.03 25 6 -0.03 0.00 -0.01 0.08 0.05 0.00 0.00 0.00 0.00 26 6 0.02 -0.03 -0.03 -0.06 0.06 0.05 0.02 -0.04 -0.04 27 6 0.04 -0.03 0.03 -0.11 0.04 -0.05 0.04 -0.01 -0.01 28 1 -0.03 -0.07 0.00 0.08 0.01 0.00 -0.02 0.04 0.01 29 1 -0.07 0.00 -0.02 0.16 0.04 0.02 -0.03 0.00 -0.01 30 1 0.01 -0.01 -0.04 -0.04 0.04 0.06 0.01 -0.06 -0.04 31 1 0.05 -0.05 0.03 -0.11 0.10 -0.05 0.02 -0.01 0.02 32 1 -0.05 0.01 -0.01 0.14 0.00 0.03 0.03 0.03 0.03 33 8 0.00 0.01 0.00 0.03 -0.03 0.01 -0.03 -0.01 -0.01 34 8 -0.02 0.07 0.01 0.05 -0.01 -0.08 0.02 -0.01 0.00 35 8 -0.02 0.01 0.00 0.04 -0.03 -0.01 -0.01 0.00 -0.01 36 1 0.11 0.20 -0.07 -0.17 -0.30 0.12 -0.06 -0.07 0.01 37 8 0.01 0.01 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 38 1 -0.05 -0.01 0.02 0.08 0.03 -0.02 -0.06 -0.04 0.01 39 6 0.01 0.00 -0.01 -0.01 -0.03 0.02 0.01 0.04 -0.02 40 8 0.01 0.00 0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 41 8 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 42 6 0.02 -0.17 0.09 -0.03 -0.16 0.12 0.00 0.00 0.00 43 6 0.02 0.07 0.01 -0.05 0.06 0.09 0.00 0.00 0.01 44 6 -0.05 0.04 -0.05 0.00 0.18 -0.02 0.00 0.02 0.00 45 6 0.08 -0.12 -0.12 -0.08 0.10 0.04 -0.01 0.02 0.01 46 6 -0.02 -0.15 0.03 -0.10 -0.09 -0.01 0.00 0.00 -0.01 47 1 0.06 -0.22 0.19 -0.03 -0.27 0.19 0.00 0.01 0.00 48 1 -0.11 0.07 -0.01 -0.03 0.18 -0.03 0.00 0.02 -0.01 49 1 0.09 -0.14 -0.10 -0.03 0.14 0.05 0.00 0.01 0.02 50 1 -0.04 -0.07 0.02 -0.05 -0.07 -0.05 -0.01 0.00 -0.01 51 1 0.06 0.07 0.04 -0.06 -0.02 0.09 0.00 -0.01 0.01 52 8 0.04 0.03 0.06 0.11 -0.03 0.09 0.01 -0.01 0.01 53 8 0.04 0.04 0.02 -0.07 0.00 0.01 -0.01 0.00 0.00 54 8 -0.04 -0.01 0.01 0.09 -0.04 -0.04 0.01 0.00 0.00 55 1 -0.05 0.03 -0.01 0.10 0.02 -0.10 0.01 0.00 -0.01 56 8 0.05 0.09 -0.02 -0.02 0.01 -0.02 -0.01 -0.01 0.00 57 1 -0.19 -0.04 0.00 0.05 0.04 -0.12 0.02 0.01 -0.02 58 6 0.05 -0.08 0.04 0.04 -0.09 0.04 -0.01 -0.01 0.00 59 8 -0.02 -0.02 -0.09 -0.02 -0.04 -0.11 0.00 0.00 -0.01 60 8 -0.02 0.09 0.05 -0.02 0.10 0.05 0.00 0.00 0.00 61 6 -0.03 0.07 -0.03 -0.03 0.06 -0.03 0.00 0.00 0.00 62 1 -0.04 0.17 -0.02 -0.04 0.19 -0.02 0.00 0.01 0.00 63 1 -0.05 0.16 -0.01 -0.05 0.16 0.00 0.00 0.00 0.00 64 1 0.03 -0.03 0.09 0.04 -0.07 0.12 0.00 0.00 0.01 65 6 -0.04 0.04 -0.01 -0.02 0.01 -0.07 0.00 0.00 -0.01 66 6 0.20 0.05 -0.03 -0.08 -0.02 0.01 -0.01 0.00 0.00 67 6 0.12 0.01 0.03 -0.06 0.00 0.01 0.00 0.00 0.00 68 6 -0.08 -0.11 0.03 0.03 -0.01 -0.02 0.00 0.00 0.00 69 6 -0.13 -0.11 0.06 0.05 0.01 -0.11 0.00 0.00 -0.01 70 1 -0.06 -0.05 0.02 -0.11 0.16 -0.14 -0.01 0.02 -0.02 71 1 0.07 0.05 0.01 -0.05 0.00 0.01 0.00 0.00 0.00 72 1 -0.13 -0.08 0.00 0.02 -0.10 0.02 0.00 -0.01 0.00 73 1 -0.08 -0.29 0.03 0.05 0.10 -0.04 0.00 0.01 0.00 74 1 0.27 -0.03 0.08 -0.11 0.01 -0.04 -0.01 0.00 0.00 75 8 -0.01 0.08 0.04 0.02 -0.05 0.00 0.00 0.00 0.00 76 8 -0.03 -0.08 -0.07 0.01 0.03 0.02 0.00 0.00 0.00 77 1 -0.07 0.16 0.06 0.03 -0.05 -0.03 0.00 0.00 0.00 78 8 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.05 0.08 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 80 8 -0.05 0.03 -0.03 0.04 -0.01 0.02 0.00 0.00 0.00 81 1 -0.14 -0.14 0.00 -0.07 -0.15 0.04 0.00 0.00 0.00 82 6 0.01 0.01 -0.09 -0.01 0.02 0.10 0.00 0.00 0.01 83 8 -0.03 -0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 84 8 0.01 -0.01 0.03 0.01 0.00 -0.03 0.00 0.00 0.00 85 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 86 1 0.02 -0.01 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 87 1 0.01 0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 88 1 0.03 -0.05 0.00 0.00 0.01 0.01 0.00 0.00 0.00 89 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 90 1 -0.01 0.01 0.00 -0.01 0.03 0.01 0.02 -0.04 -0.01 91 1 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.03 0.02 92 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 761.4103 785.6667 789.8776 Red. masses -- 4.9113 4.3819 2.1665 Frc consts -- 1.6776 1.5936 0.7964 IR Inten -- 7.4405 5.7300 88.9809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.02 0.11 0.10 0.02 -0.01 -0.01 0.00 2 6 0.00 -0.06 -0.07 -0.02 0.05 0.19 0.00 -0.01 -0.02 3 6 0.01 0.01 -0.01 -0.15 0.01 0.00 0.02 0.00 0.00 4 6 -0.03 0.00 0.04 0.08 -0.02 -0.09 0.00 0.00 0.01 5 6 -0.02 -0.02 0.05 0.08 0.01 -0.14 -0.01 0.00 0.01 6 1 -0.01 0.03 0.02 -0.14 0.02 -0.03 0.01 0.00 0.00 7 1 -0.05 0.00 0.02 0.21 -0.02 0.09 -0.02 0.00 -0.01 8 1 0.01 0.32 -0.02 -0.05 -0.27 -0.08 0.00 0.02 0.01 9 1 0.01 -0.07 -0.05 0.00 0.03 0.25 0.01 -0.01 -0.03 10 8 0.02 0.03 -0.03 0.02 -0.03 0.12 0.00 0.00 -0.01 11 8 0.06 -0.05 -0.06 -0.01 0.03 0.06 0.00 0.00 0.01 12 8 -0.01 0.03 0.01 0.04 -0.05 0.00 0.00 0.01 0.00 13 1 0.00 0.05 0.02 -0.05 -0.09 -0.04 0.00 0.01 0.00 14 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.03 -0.02 0.02 0.10 0.05 0.00 -0.01 0.00 16 6 -0.02 0.12 0.03 -0.03 -0.09 0.02 0.00 0.01 0.00 17 8 0.02 -0.01 0.00 -0.07 -0.02 -0.05 0.01 0.00 0.00 18 8 0.04 0.00 -0.04 -0.07 -0.05 0.07 0.01 0.01 -0.01 19 6 -0.01 -0.04 0.03 0.04 0.09 -0.08 0.00 -0.01 0.01 20 1 -0.02 -0.04 0.03 0.03 0.03 -0.01 0.00 0.00 0.00 21 1 0.00 -0.02 0.01 0.05 0.12 -0.07 -0.01 -0.01 0.01 22 1 -0.01 -0.03 0.03 0.06 0.09 -0.06 -0.01 -0.01 0.01 23 6 0.03 -0.13 -0.05 0.02 0.02 -0.12 0.01 -0.01 0.04 24 6 -0.03 -0.10 -0.09 0.00 -0.04 0.01 0.01 0.09 0.05 25 6 0.02 -0.02 0.02 0.01 -0.05 0.06 0.07 0.06 -0.02 26 6 -0.11 0.16 0.18 -0.01 0.01 0.00 0.00 -0.01 -0.03 27 6 -0.17 0.04 -0.05 -0.10 0.02 -0.13 -0.01 0.01 0.00 28 1 0.11 -0.05 -0.05 0.15 0.22 -0.11 0.03 -0.03 0.03 29 1 0.17 0.00 0.06 0.03 -0.07 0.06 0.08 0.08 -0.01 30 1 -0.04 0.23 0.19 0.10 -0.07 0.03 -0.04 -0.02 -0.04 31 1 -0.15 0.09 -0.09 -0.15 0.02 -0.05 0.00 0.07 0.00 32 1 -0.11 -0.15 -0.11 -0.02 -0.03 -0.01 0.02 0.09 0.05 33 8 0.11 0.03 0.03 0.06 0.03 -0.01 -0.01 -0.05 0.01 34 8 -0.07 0.04 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 35 8 0.05 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.07 0.00 36 1 0.22 0.24 -0.04 0.32 0.34 -0.23 0.52 0.59 -0.34 37 8 0.03 0.04 -0.02 0.02 0.01 0.00 -0.02 -0.02 0.00 38 1 0.26 0.15 -0.09 0.02 0.02 -0.02 -0.04 -0.02 -0.02 39 6 -0.06 -0.16 0.09 -0.06 -0.09 0.10 0.01 0.02 -0.02 40 8 0.10 0.03 0.03 0.04 0.02 0.00 -0.02 -0.01 -0.01 41 8 -0.06 0.05 -0.06 -0.01 0.03 -0.04 0.01 -0.01 0.01 42 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.09 0.03 0.01 43 6 0.01 -0.02 -0.05 0.00 0.01 0.01 0.00 0.01 0.06 44 6 0.00 -0.09 0.00 0.00 0.03 0.00 0.02 0.01 0.04 45 6 0.05 -0.05 -0.02 -0.01 0.00 0.01 0.03 -0.05 -0.02 46 6 -0.01 0.01 0.06 -0.01 0.01 -0.02 -0.09 -0.01 -0.07 47 1 -0.03 -0.05 0.01 0.00 0.00 -0.01 -0.11 -0.06 0.04 48 1 0.01 -0.07 0.02 0.00 0.03 0.00 0.05 0.01 0.03 49 1 0.00 -0.03 -0.06 0.00 -0.01 0.02 0.07 -0.10 0.02 50 1 0.04 -0.02 0.04 -0.01 0.05 -0.03 -0.11 0.04 -0.08 51 1 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 0.02 0.07 52 8 -0.02 0.04 -0.03 0.01 -0.02 0.01 0.04 0.02 0.03 53 8 0.02 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.02 0.02 54 8 -0.04 0.02 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 55 1 -0.05 -0.01 0.05 0.01 0.00 -0.01 0.05 -0.01 -0.06 56 8 0.02 0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.03 0.01 57 1 -0.07 -0.03 0.07 0.01 -0.01 0.07 -0.08 -0.05 0.15 58 6 0.06 0.03 -0.02 -0.01 0.00 0.00 0.09 0.07 -0.06 59 8 -0.01 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 0.05 60 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.03 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 62 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.03 -0.10 0.02 63 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.05 -0.01 64 1 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 0.04 -0.06 65 6 0.01 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.01 -0.03 66 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 67 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 69 6 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.03 70 1 0.05 -0.06 0.06 -0.01 0.01 -0.01 -0.05 0.04 -0.05 71 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 72 1 0.00 0.06 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 73 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 74 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 75 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 76 8 0.00 -0.01 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 -0.01 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 0.01 0.02 -0.01 80 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 81 1 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 82 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 83 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 84 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 85 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 87 1 0.00 0.00 0.00 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 0.01 -0.01 0.00 89 6 -0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 90 1 -0.09 0.15 0.03 -0.03 0.05 0.01 0.01 -0.01 0.00 91 1 -0.03 -0.12 -0.06 -0.01 -0.05 -0.02 0.00 0.03 0.01 92 1 -0.08 0.08 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 790.7149 811.1467 817.3225 Red. masses -- 2.0153 4.8939 6.0564 Frc consts -- 0.7424 1.8972 2.3837 IR Inten -- 69.8396 45.8000 33.4462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.03 0.02 0.02 -0.01 0.00 -0.01 2 6 0.01 -0.01 -0.03 -0.01 0.02 -0.01 0.00 -0.01 0.01 3 6 0.04 0.00 0.00 -0.08 0.01 -0.01 0.02 0.00 0.00 4 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 0.00 6 1 0.04 -0.01 0.00 -0.10 0.03 0.01 0.03 -0.01 0.00 7 1 -0.04 0.01 -0.02 0.03 -0.03 0.06 -0.01 0.01 -0.01 8 1 0.01 0.07 0.01 -0.01 -0.17 0.03 0.00 0.06 -0.02 9 1 0.00 0.00 -0.04 0.04 0.01 -0.01 -0.01 0.00 0.01 10 8 -0.01 0.01 -0.02 0.05 -0.02 0.04 -0.02 0.01 -0.01 11 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 12 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.01 -0.01 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 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.00 0.02 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 17 8 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.01 0.00 0.00 18 8 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 19 6 -0.01 -0.02 0.01 0.01 0.02 -0.02 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.01 -0.02 0.01 0.02 0.04 -0.02 0.00 -0.01 0.00 22 1 -0.01 -0.02 0.01 0.02 0.02 -0.01 0.00 -0.01 0.00 23 6 -0.03 0.01 0.01 0.04 -0.03 0.08 0.00 0.00 -0.02 24 6 0.01 -0.06 -0.05 0.04 0.08 -0.01 -0.02 0.00 0.02 25 6 -0.03 -0.04 0.01 0.12 0.13 -0.04 -0.02 -0.02 0.00 26 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 27 6 -0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 0.00 0.00 28 1 -0.06 -0.02 0.01 0.11 -0.09 0.06 -0.01 0.02 -0.02 29 1 -0.06 0.00 0.02 0.21 0.20 0.01 -0.03 -0.04 -0.01 30 1 0.01 0.01 -0.01 -0.02 -0.06 -0.02 0.00 0.01 0.00 31 1 -0.01 -0.03 0.02 0.01 0.10 -0.05 0.00 -0.01 0.01 32 1 0.01 -0.08 -0.04 0.11 0.04 0.05 -0.03 0.02 0.00 33 8 0.01 0.02 -0.01 -0.04 -0.09 0.06 0.01 0.01 -0.01 34 8 0.03 -0.01 0.02 -0.01 -0.04 -0.10 -0.01 0.00 0.02 35 8 -0.03 0.02 0.03 -0.01 -0.04 0.00 0.01 0.00 -0.01 36 1 0.50 0.66 -0.31 0.14 0.13 -0.12 -0.06 -0.09 0.04 37 8 0.02 0.01 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 -0.05 -0.03 -0.02 0.01 0.00 0.00 39 6 0.01 0.02 -0.02 0.03 0.05 -0.05 -0.01 -0.02 0.01 40 8 -0.01 0.00 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 41 8 0.01 0.00 0.01 0.01 -0.02 0.02 -0.01 0.00 -0.01 42 6 0.08 -0.03 -0.01 -0.04 -0.02 0.07 0.00 0.02 -0.01 43 6 0.00 0.01 -0.02 0.02 -0.07 -0.14 -0.22 0.04 0.13 44 6 -0.03 0.07 -0.05 0.00 -0.10 -0.02 0.00 0.09 0.00 45 6 -0.07 0.06 0.04 -0.02 0.06 0.09 0.02 -0.01 0.00 46 6 0.04 0.05 0.03 -0.01 0.02 0.10 0.01 0.01 -0.04 47 1 0.07 0.05 -0.06 -0.08 -0.13 0.07 -0.01 0.04 -0.03 48 1 -0.06 0.07 -0.04 0.00 -0.08 0.01 0.07 0.09 -0.02 49 1 -0.08 0.08 0.03 -0.09 0.18 0.00 0.04 -0.05 0.03 50 1 0.05 0.13 0.00 0.15 -0.06 0.02 -0.02 0.03 -0.02 51 1 0.01 -0.02 -0.01 -0.02 -0.10 -0.19 -0.19 0.10 0.18 52 8 -0.02 -0.06 -0.01 -0.03 0.06 -0.04 0.06 -0.06 0.02 53 8 0.00 -0.01 0.00 0.00 -0.05 -0.08 -0.03 -0.02 -0.09 54 8 0.03 -0.01 0.00 -0.04 0.03 0.02 0.09 -0.04 -0.06 55 1 -0.02 0.02 0.03 -0.10 -0.01 0.13 0.13 -0.07 -0.08 56 8 -0.01 -0.06 0.01 0.02 0.01 -0.02 -0.02 -0.02 0.01 57 1 0.10 0.03 0.12 0.07 0.05 0.00 -0.03 -0.02 0.00 58 6 -0.10 -0.06 0.05 0.06 -0.04 0.04 -0.01 0.03 -0.03 59 8 0.02 -0.02 -0.05 -0.01 -0.03 -0.07 0.00 0.01 0.03 60 8 0.03 0.04 0.02 0.00 0.04 0.06 -0.01 -0.02 -0.04 61 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 62 1 -0.02 0.08 -0.01 -0.02 0.09 0.00 0.01 -0.06 0.01 63 1 -0.02 0.03 0.01 -0.02 0.08 0.01 0.01 -0.05 0.00 64 1 0.01 -0.04 0.05 0.04 -0.08 0.09 -0.02 0.03 -0.04 65 6 0.00 0.00 0.00 0.02 -0.07 0.08 0.09 -0.01 0.17 66 6 0.00 0.00 0.00 0.06 0.06 -0.02 0.08 0.03 0.02 67 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.08 0.00 0.20 68 6 0.00 0.01 0.00 0.00 0.11 0.06 0.03 0.02 -0.01 69 6 0.00 0.00 0.00 -0.01 0.03 0.05 0.28 0.02 -0.04 70 1 0.01 -0.01 0.01 0.08 -0.15 0.12 0.02 -0.19 0.23 71 1 0.00 0.00 0.00 0.00 -0.07 0.03 0.11 -0.13 0.25 72 1 0.00 0.01 0.00 -0.01 0.21 0.01 -0.18 -0.10 -0.01 73 1 0.00 0.01 0.00 -0.07 0.06 -0.07 0.29 0.05 -0.01 74 1 0.00 0.00 0.00 0.07 0.07 -0.01 0.10 -0.11 -0.03 75 8 0.00 0.00 0.00 0.00 0.07 -0.01 -0.18 0.13 -0.01 76 8 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.02 -0.08 -0.14 77 1 0.00 0.00 0.00 -0.02 0.02 0.01 -0.10 0.11 0.02 78 8 0.00 0.00 0.00 -0.01 -0.05 0.01 -0.02 -0.09 0.01 79 1 0.00 0.00 0.00 -0.02 -0.06 0.01 0.05 0.14 -0.08 80 8 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.10 0.04 -0.05 81 1 -0.01 -0.03 0.01 0.06 0.00 0.00 -0.15 0.02 -0.06 82 6 0.00 -0.01 0.00 -0.01 -0.12 0.05 0.01 -0.08 -0.07 83 8 0.00 0.00 0.00 0.12 0.03 0.01 0.03 0.01 0.02 84 8 0.00 0.00 0.00 -0.12 0.00 -0.03 -0.06 -0.01 0.01 85 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 0.00 86 1 0.00 0.01 0.00 -0.10 0.12 -0.02 -0.05 0.09 -0.01 87 1 0.00 -0.01 0.00 -0.04 -0.20 0.02 -0.02 -0.05 0.00 88 1 0.00 0.01 0.00 -0.10 0.14 -0.04 -0.04 0.06 -0.02 89 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 90 1 0.01 -0.02 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 91 1 0.00 0.01 0.00 0.00 0.07 0.03 0.00 -0.02 -0.01 92 1 0.01 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 820.8454 825.0009 827.0126 Red. masses -- 4.8104 2.5886 4.9606 Frc consts -- 1.9096 1.0381 1.9990 IR Inten -- 11.3539 9.1469 30.1961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 -0.04 0.05 -0.05 -0.02 0.03 -0.02 2 6 0.02 0.00 0.07 0.03 0.04 0.11 0.01 -0.06 0.04 3 6 0.11 -0.01 0.03 0.08 -0.01 0.04 0.03 0.00 0.01 4 6 -0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.01 5 6 -0.03 -0.07 -0.02 -0.03 -0.15 -0.05 -0.01 -0.08 -0.01 6 1 0.15 -0.06 -0.02 0.14 -0.07 -0.04 0.05 0.00 -0.02 7 1 -0.01 0.05 -0.07 0.01 0.06 -0.05 0.01 0.02 -0.01 8 1 -0.01 0.42 -0.12 -0.04 0.79 -0.23 -0.01 0.43 -0.11 9 1 -0.07 0.02 0.08 -0.07 0.05 0.14 0.01 -0.06 0.03 10 8 -0.09 0.02 -0.03 -0.09 0.02 -0.01 -0.04 0.02 -0.01 11 8 -0.01 0.01 0.03 0.00 0.01 0.02 -0.02 0.01 0.03 12 8 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.02 0.00 13 1 -0.01 -0.04 -0.02 -0.02 -0.08 -0.03 -0.01 0.00 0.00 14 8 0.02 0.02 0.00 0.03 0.04 0.01 0.01 0.01 0.00 15 1 0.01 0.05 0.02 0.01 0.09 0.03 0.00 0.04 0.01 16 6 0.01 -0.01 -0.02 0.03 -0.07 -0.03 0.01 -0.03 -0.01 17 8 0.03 0.02 0.02 0.03 0.02 0.03 0.01 0.01 0.01 18 8 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 19 6 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 20 1 -0.01 0.02 -0.02 -0.01 0.04 -0.03 0.00 0.02 -0.02 21 1 -0.03 -0.05 0.02 -0.03 -0.05 0.02 -0.01 -0.03 0.01 22 1 -0.02 -0.03 0.01 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 23 6 -0.02 0.03 -0.06 0.00 0.02 0.00 0.07 -0.02 -0.05 24 6 0.00 -0.04 0.03 0.04 -0.02 -0.02 -0.15 0.24 0.14 25 6 -0.05 -0.07 0.04 0.02 0.00 0.02 0.07 0.09 -0.04 26 6 0.01 -0.01 -0.02 0.01 -0.02 -0.03 -0.01 0.02 0.03 27 6 -0.01 -0.01 0.00 -0.05 -0.01 -0.04 0.09 0.07 -0.01 28 1 -0.03 0.09 -0.05 0.06 0.05 -0.01 0.15 0.04 -0.05 29 1 -0.12 -0.13 0.00 0.03 0.01 0.03 0.16 0.05 -0.05 30 1 0.04 -0.01 -0.01 0.05 -0.07 -0.02 -0.07 0.00 0.01 31 1 -0.04 -0.06 0.03 -0.07 -0.02 -0.01 0.12 0.18 -0.03 32 1 -0.01 0.01 0.00 0.07 -0.02 0.00 -0.16 0.30 0.12 33 8 0.03 0.05 -0.04 0.02 -0.01 0.01 -0.05 -0.08 0.03 34 8 0.02 0.02 0.03 0.02 0.00 -0.05 -0.11 -0.04 0.04 35 8 0.01 0.02 -0.01 -0.01 0.01 0.00 0.03 -0.13 -0.05 36 1 -0.05 -0.06 0.02 0.01 -0.01 -0.04 0.05 -0.06 -0.03 37 8 0.02 0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 38 1 -0.01 0.00 0.02 -0.05 -0.02 0.01 0.05 0.01 -0.04 39 6 -0.02 -0.02 0.03 0.01 0.03 0.00 -0.06 -0.11 0.06 40 8 0.01 0.01 0.00 -0.03 0.00 -0.02 0.07 0.01 0.02 41 8 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 -0.06 42 6 -0.02 0.01 0.00 -0.05 -0.01 0.03 0.16 0.02 -0.05 43 6 0.05 0.02 0.03 -0.01 -0.02 -0.04 0.00 0.01 -0.01 44 6 0.00 0.04 0.02 0.00 -0.05 -0.01 0.01 0.02 0.02 45 6 0.02 -0.03 -0.03 -0.01 0.02 0.03 0.01 -0.02 -0.01 46 6 -0.02 -0.03 -0.05 -0.02 0.00 0.05 0.06 0.03 -0.10 47 1 -0.01 0.02 0.02 -0.07 -0.08 0.04 0.21 0.22 -0.09 48 1 -0.02 0.03 0.01 0.01 -0.04 0.00 0.02 0.04 0.04 49 1 0.07 -0.08 0.02 -0.05 0.07 -0.01 0.06 -0.07 0.05 50 1 -0.09 -0.01 -0.02 0.04 -0.04 0.03 0.08 0.10 -0.13 51 1 0.07 0.00 0.04 -0.02 -0.03 -0.06 0.00 0.02 -0.02 52 8 0.02 -0.01 0.03 0.00 0.03 -0.01 -0.03 -0.03 -0.02 53 8 0.01 0.00 0.05 -0.01 -0.01 -0.03 0.00 -0.01 0.01 54 8 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 55 1 0.03 0.01 -0.05 -0.03 -0.01 0.05 0.02 0.01 -0.04 56 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 57 1 -0.04 -0.02 0.00 0.03 0.02 -0.01 0.00 -0.01 0.01 58 6 0.02 0.03 -0.03 0.05 0.00 0.00 -0.15 -0.07 0.08 59 8 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.03 -0.02 -0.07 60 8 -0.01 -0.02 -0.03 -0.01 0.01 0.02 0.05 0.04 0.04 61 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 62 1 0.01 -0.05 0.01 0.00 0.02 0.00 -0.03 0.10 -0.01 63 1 0.01 -0.03 -0.01 -0.01 0.02 0.00 -0.02 0.04 0.03 64 1 -0.01 0.03 -0.04 0.01 -0.02 0.02 0.02 -0.08 0.09 65 6 -0.07 -0.10 -0.11 0.03 0.02 0.05 0.00 0.00 -0.01 66 6 0.05 0.08 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 67 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 68 6 0.00 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.09 0.01 -0.04 0.02 0.00 0.03 -0.01 0.00 0.00 70 1 -0.14 0.02 -0.17 0.07 -0.03 0.08 0.00 0.01 -0.01 71 1 -0.02 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 72 1 -0.01 0.08 0.02 0.01 0.01 -0.01 0.01 0.00 0.00 73 1 -0.15 0.09 -0.10 0.03 -0.02 0.02 -0.01 0.00 0.00 74 1 0.05 0.15 -0.03 -0.01 -0.04 0.01 -0.01 0.00 0.00 75 8 0.06 0.06 0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.00 76 8 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 77 1 0.02 0.01 -0.03 -0.01 -0.01 0.01 0.00 -0.01 0.00 78 8 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 -0.06 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 80 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 82 6 -0.05 -0.14 0.20 0.02 0.03 -0.06 0.00 0.00 0.00 83 8 0.21 0.06 -0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 84 8 -0.17 0.00 -0.07 0.05 0.00 0.02 0.00 0.00 0.00 85 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 86 1 -0.14 0.13 -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 87 1 -0.05 -0.35 0.05 0.01 0.10 -0.01 0.00 0.00 0.00 88 1 -0.14 0.19 -0.05 0.04 -0.05 0.01 0.00 0.00 0.00 89 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 90 1 -0.01 0.00 0.00 0.02 -0.03 0.00 -0.06 0.09 0.01 91 1 0.00 -0.03 -0.01 0.00 0.05 0.03 -0.01 -0.11 -0.05 92 1 0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.06 0.05 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 832.3282 852.6959 859.3280 Red. masses -- 3.5901 5.2295 4.7795 Frc consts -- 1.4653 2.2403 2.0795 IR Inten -- 44.7842 11.4722 13.0990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.14 0.03 -0.02 0.01 0.01 0.00 -0.01 -0.01 2 6 -0.02 0.01 -0.12 -0.02 -0.14 -0.08 0.02 -0.01 0.05 3 6 -0.19 0.02 -0.08 -0.02 0.00 -0.04 0.02 0.00 0.02 4 6 -0.04 0.00 0.04 0.01 0.01 0.00 0.00 0.00 -0.01 5 6 0.02 -0.16 0.09 0.01 -0.01 0.07 0.00 0.00 -0.04 6 1 -0.24 0.12 -0.04 -0.06 0.08 0.00 0.04 -0.02 0.00 7 1 0.01 -0.03 0.15 -0.02 -0.01 -0.01 0.02 0.00 0.01 8 1 -0.03 0.74 -0.07 0.02 0.08 0.06 0.00 0.00 -0.04 9 1 0.16 -0.03 -0.12 0.08 -0.14 -0.15 -0.01 -0.01 0.06 10 8 0.16 -0.02 0.05 0.04 0.02 -0.02 -0.05 0.01 0.01 11 8 0.01 -0.02 -0.05 -0.05 0.03 0.08 -0.01 0.00 0.00 12 8 0.02 0.00 0.01 -0.01 0.06 0.01 0.00 0.00 0.00 13 1 0.01 0.10 0.04 0.01 0.12 0.03 -0.01 -0.03 -0.02 14 8 0.03 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.06 -0.17 -0.05 0.01 -0.02 -0.01 -0.01 0.01 0.01 17 8 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.05 0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.01 0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 -0.02 0.04 -0.05 0.07 -0.10 0.02 0.01 -0.01 24 6 0.00 -0.04 -0.04 0.09 -0.01 0.10 0.01 0.00 -0.06 25 6 -0.02 0.00 -0.03 -0.07 -0.10 0.06 0.05 0.06 -0.03 26 6 -0.02 0.03 0.04 0.02 -0.03 -0.10 0.00 0.00 0.01 27 6 0.03 0.00 0.04 0.17 0.11 0.04 0.12 0.06 -0.02 28 1 -0.08 -0.09 0.04 -0.18 0.12 -0.08 0.06 0.00 -0.02 29 1 -0.01 0.03 -0.01 -0.24 -0.20 -0.02 0.12 0.13 0.02 30 1 -0.06 0.08 0.03 0.00 -0.08 -0.09 -0.01 -0.06 0.01 31 1 0.06 -0.01 -0.01 0.15 0.17 0.09 0.16 0.16 -0.05 32 1 -0.02 -0.07 -0.04 0.22 0.06 0.12 0.05 -0.08 0.00 33 8 -0.02 0.01 0.00 -0.08 0.08 -0.08 -0.10 -0.03 0.05 34 8 0.00 0.01 0.03 0.11 -0.01 -0.03 0.00 -0.01 -0.04 35 8 0.00 0.02 0.01 -0.01 0.01 -0.01 -0.02 0.01 0.02 36 1 0.00 0.05 0.04 0.07 0.04 -0.09 0.03 0.06 -0.02 37 8 0.00 0.00 0.00 -0.02 -0.04 0.02 -0.03 -0.03 0.00 38 1 0.06 0.03 -0.02 -0.03 -0.05 0.03 0.02 -0.01 -0.02 39 6 0.02 0.02 -0.03 -0.08 -0.12 0.03 -0.02 -0.05 -0.01 40 8 0.00 0.00 0.01 0.15 0.04 0.08 0.07 0.01 0.04 41 8 -0.01 0.00 0.01 -0.11 0.02 -0.09 -0.06 0.00 -0.04 42 6 0.01 0.00 -0.02 -0.13 0.02 0.07 0.06 -0.07 0.02 43 6 0.00 0.02 0.03 0.01 -0.04 -0.07 -0.03 -0.01 -0.03 44 6 -0.01 0.03 -0.01 0.02 -0.03 0.01 -0.10 0.11 -0.14 45 6 0.00 -0.01 -0.02 -0.01 0.05 0.06 -0.03 0.04 0.06 46 6 0.01 -0.01 0.00 -0.04 0.01 0.00 0.05 -0.13 0.15 47 1 0.02 0.02 -0.02 -0.18 -0.09 0.06 0.12 -0.06 0.11 48 1 -0.02 0.02 -0.02 0.01 -0.01 0.03 -0.18 0.11 -0.14 49 1 0.01 -0.03 -0.01 -0.01 0.07 0.05 -0.07 0.13 0.00 50 1 -0.03 0.01 0.02 -0.02 -0.02 -0.01 0.10 -0.29 0.16 51 1 0.01 0.03 0.05 -0.01 -0.09 -0.10 0.02 -0.13 0.01 52 8 0.01 -0.02 0.01 0.01 0.02 -0.01 0.05 -0.05 0.09 53 8 0.00 0.01 0.02 -0.01 -0.02 -0.05 0.01 0.00 -0.04 54 8 0.01 -0.01 0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 55 1 0.02 0.01 -0.02 -0.02 -0.02 0.04 -0.12 0.02 0.15 56 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 57 1 -0.02 -0.01 0.02 0.05 0.02 -0.01 0.01 0.03 -0.03 58 6 -0.02 0.01 -0.02 0.12 0.03 0.01 -0.04 0.02 -0.12 59 8 0.00 0.01 0.03 -0.03 -0.03 -0.07 0.03 0.08 0.21 60 8 0.00 -0.01 -0.02 -0.02 0.02 0.06 -0.02 -0.06 -0.16 61 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.02 0.06 0.00 62 1 0.01 -0.03 0.00 0.00 0.04 0.01 0.03 -0.19 -0.02 63 1 0.01 -0.03 -0.01 -0.01 0.05 0.02 0.03 -0.13 -0.06 64 1 -0.02 0.04 -0.04 0.05 -0.10 0.09 -0.13 0.29 -0.27 65 6 -0.01 -0.01 -0.03 0.02 0.00 0.05 0.00 0.00 0.02 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 68 6 0.00 -0.01 0.00 0.00 0.03 0.01 -0.02 0.03 0.03 69 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.01 0.02 70 1 -0.04 0.02 -0.04 0.07 -0.04 0.08 0.03 -0.01 0.03 71 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 0.01 -0.06 72 1 -0.01 -0.02 0.00 0.01 0.06 0.00 0.02 0.10 0.01 73 1 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.03 -0.05 -0.02 74 1 0.00 0.01 0.00 0.01 0.00 0.01 0.03 0.00 0.03 75 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 77 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.07 0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 81 1 -0.01 0.00 0.00 0.03 0.00 0.01 0.07 0.00 0.01 82 6 -0.01 -0.01 0.03 0.01 0.00 -0.03 0.00 0.00 -0.01 83 8 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 84 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 86 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 0.01 0.00 88 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 89 6 0.00 0.00 0.00 0.03 -0.05 -0.01 0.01 -0.01 0.00 90 1 0.00 0.00 0.00 -0.10 0.10 -0.01 -0.05 0.06 0.00 91 1 0.00 -0.01 -0.01 0.01 -0.29 -0.15 0.00 -0.13 -0.07 92 1 0.00 0.01 0.00 -0.10 0.06 -0.01 -0.05 0.05 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 868.5875 875.2265 890.9133 Red. masses -- 4.3306 4.6540 3.1837 Frc consts -- 1.9250 2.1005 1.4889 IR Inten -- 21.7908 23.9725 20.5111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 0.00 -0.03 0.04 0.11 0.09 0.01 0.05 0.01 3 6 -0.01 0.00 -0.02 0.01 0.01 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 5 6 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.01 6 1 -0.02 0.01 0.00 0.06 -0.06 -0.01 0.01 -0.02 -0.01 7 1 -0.01 0.00 -0.01 0.03 0.00 0.06 0.00 0.00 0.01 8 1 0.00 0.01 0.03 0.01 -0.04 -0.09 0.01 -0.01 -0.01 9 1 0.00 0.00 -0.05 -0.06 0.10 0.19 -0.03 0.05 0.05 10 8 0.03 0.00 -0.01 -0.07 -0.01 0.03 -0.01 -0.01 0.00 11 8 0.00 0.00 0.01 0.02 -0.05 -0.10 0.01 -0.03 -0.04 12 8 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 -0.02 0.00 13 1 0.01 0.03 0.01 -0.01 -0.11 -0.03 0.00 -0.02 0.00 14 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 16 6 0.00 -0.01 0.00 -0.01 0.01 0.01 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 -0.01 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 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.02 0.00 0.00 0.01 0.03 0.00 0.00 0.00 24 6 -0.04 0.06 0.08 0.02 -0.11 -0.13 -0.01 0.02 0.04 25 6 -0.04 -0.04 0.02 0.04 0.08 -0.10 -0.03 -0.01 -0.02 26 6 0.00 0.00 0.00 -0.03 0.05 0.10 -0.02 0.03 0.03 27 6 -0.10 -0.05 0.01 0.17 0.03 0.00 0.02 -0.02 0.02 28 1 -0.01 0.00 0.00 -0.02 -0.03 0.02 -0.04 -0.01 0.00 29 1 -0.08 -0.11 -0.02 0.13 0.21 -0.02 -0.06 -0.04 -0.04 30 1 0.00 0.05 -0.01 -0.10 0.06 0.08 -0.06 0.09 0.02 31 1 -0.13 -0.11 0.04 0.25 0.04 -0.11 0.03 -0.05 -0.01 32 1 -0.07 0.14 0.02 -0.03 -0.27 -0.07 0.00 0.05 0.03 33 8 0.08 0.01 -0.03 -0.13 -0.02 0.05 0.00 0.01 -0.02 34 8 -0.03 0.02 0.02 0.03 0.01 0.06 0.00 0.01 0.01 35 8 0.02 -0.03 -0.03 -0.03 0.06 0.05 0.02 -0.02 -0.01 36 1 -0.05 -0.10 0.03 -0.10 0.03 0.14 0.02 0.03 0.02 37 8 0.02 0.03 0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 38 1 -0.02 0.01 0.01 0.15 0.05 -0.06 0.07 0.04 -0.02 39 6 0.02 0.03 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.00 40 8 -0.05 -0.01 -0.04 0.05 0.01 0.04 -0.01 0.00 0.00 41 8 0.05 0.00 0.03 -0.05 -0.01 -0.03 0.01 0.00 0.00 42 6 -0.04 0.07 0.08 -0.10 0.07 0.03 -0.02 0.03 0.04 43 6 -0.08 0.00 -0.15 -0.04 0.05 -0.02 0.08 -0.03 -0.13 44 6 -0.03 0.17 -0.02 0.01 0.08 0.04 -0.01 0.08 -0.04 45 6 0.07 -0.03 0.04 0.06 -0.06 -0.06 0.02 0.00 0.03 46 6 0.03 0.00 -0.07 0.02 0.11 -0.02 0.02 -0.03 -0.02 47 1 -0.03 0.13 0.06 -0.18 0.04 -0.07 0.00 0.06 0.05 48 1 -0.04 0.35 0.14 0.04 0.16 0.12 -0.09 0.16 0.05 49 1 0.20 -0.12 0.15 0.09 -0.15 0.01 0.08 -0.03 0.07 50 1 0.06 0.03 -0.09 -0.03 0.27 -0.03 0.03 -0.04 -0.02 51 1 -0.03 -0.16 -0.10 -0.01 0.08 0.03 0.07 -0.22 -0.17 52 8 0.06 -0.16 0.08 -0.01 -0.11 -0.02 0.01 -0.06 0.04 53 8 0.03 -0.06 -0.10 0.02 -0.02 0.01 -0.02 0.03 0.02 54 8 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.05 0.01 0.04 55 1 0.01 -0.02 -0.01 0.08 -0.01 -0.11 -0.07 0.00 0.05 56 8 -0.02 -0.01 0.00 -0.02 -0.04 0.02 0.00 0.00 -0.01 57 1 -0.09 -0.05 0.00 -0.07 -0.06 0.05 -0.03 -0.02 0.01 58 6 0.03 0.06 -0.02 0.07 0.06 0.03 0.02 0.02 -0.02 59 8 -0.02 -0.01 -0.03 -0.03 -0.04 -0.11 -0.01 0.00 0.00 60 8 -0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 0.00 -0.01 61 6 0.02 -0.04 0.02 0.02 -0.07 0.02 0.00 -0.01 0.01 62 1 0.01 -0.04 0.02 0.00 0.04 0.03 0.01 -0.02 0.01 63 1 0.01 -0.03 0.01 0.00 0.03 0.04 0.01 -0.01 0.00 64 1 0.02 -0.05 0.02 0.07 -0.16 0.13 0.00 -0.01 0.00 65 6 0.00 0.00 0.09 -0.01 0.00 -0.01 0.00 0.02 0.11 66 6 0.05 -0.01 -0.03 0.02 -0.01 -0.01 -0.09 0.03 0.02 67 6 -0.01 0.00 -0.14 0.00 0.00 -0.04 -0.01 -0.01 0.17 68 6 -0.04 0.10 0.11 -0.01 0.01 0.03 0.07 -0.09 -0.14 69 6 -0.05 -0.02 0.04 -0.01 -0.01 0.00 -0.09 0.07 -0.02 70 1 0.11 -0.05 0.12 -0.02 0.01 -0.02 0.16 -0.03 0.15 71 1 -0.16 0.01 -0.17 -0.05 0.01 -0.05 0.22 -0.02 0.22 72 1 0.04 0.26 0.06 0.01 0.04 0.02 0.03 -0.23 -0.09 73 1 -0.06 -0.12 -0.07 0.01 -0.05 0.00 -0.24 0.34 -0.13 74 1 0.10 -0.01 0.08 0.03 -0.01 0.03 -0.20 0.17 -0.16 75 8 0.02 -0.02 -0.02 0.00 0.00 0.00 0.08 -0.02 -0.02 76 8 0.01 0.03 0.08 0.00 0.01 0.02 -0.01 -0.02 -0.08 77 1 0.01 -0.01 0.08 0.00 0.00 0.02 0.01 -0.03 -0.12 78 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 79 1 -0.06 -0.20 0.08 -0.02 -0.06 0.02 0.06 0.26 -0.10 80 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 0.04 81 1 0.22 -0.01 0.04 0.06 -0.01 0.02 -0.18 0.03 -0.02 82 6 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.06 83 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 84 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 85 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 87 1 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 88 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 89 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 90 1 0.04 -0.04 0.01 -0.03 0.03 -0.01 0.01 -0.01 0.00 91 1 0.00 0.11 0.06 0.01 -0.11 -0.06 0.00 0.01 0.01 92 1 0.04 -0.03 0.00 -0.04 0.03 0.00 0.01 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 894.8806 907.6077 909.4251 Red. masses -- 3.8552 3.7837 4.6532 Frc consts -- 1.8190 1.8364 2.2675 IR Inten -- 79.0503 22.3421 25.3953 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 2 6 0.01 0.20 0.03 -0.06 0.11 -0.02 0.02 -0.03 0.01 3 6 0.00 0.02 0.02 0.03 0.01 0.07 -0.01 0.00 -0.02 4 6 -0.02 -0.01 0.02 0.04 -0.01 -0.03 -0.01 0.00 0.01 5 6 -0.01 0.00 -0.03 -0.06 0.00 -0.02 0.02 0.00 0.01 6 1 0.04 -0.07 -0.02 -0.01 -0.06 0.16 0.01 0.02 -0.06 7 1 -0.01 0.00 0.03 0.02 0.02 -0.08 -0.01 -0.01 0.03 8 1 0.01 -0.05 -0.03 -0.16 -0.03 -0.01 0.06 0.01 0.00 9 1 -0.13 0.18 0.19 -0.14 0.10 0.07 0.04 -0.03 -0.01 10 8 -0.02 -0.03 0.01 0.05 -0.01 0.01 -0.02 0.00 0.00 11 8 0.03 -0.10 -0.14 0.03 -0.04 -0.02 -0.01 0.01 0.00 12 8 0.01 -0.09 -0.01 0.00 -0.05 -0.01 0.00 0.01 0.00 13 1 0.01 -0.09 -0.01 -0.02 -0.12 -0.04 0.01 0.04 0.01 14 8 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 -0.03 -0.02 0.01 0.07 0.03 -0.01 -0.03 -0.01 16 6 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.00 0.01 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 0.01 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 0.00 -0.01 0.01 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 0.01 0.01 -0.01 0.00 0.25 0.00 0.00 -0.07 24 6 0.02 0.08 0.13 -0.01 0.03 -0.03 0.01 -0.02 0.01 25 6 -0.12 -0.05 -0.02 0.02 -0.08 0.15 -0.01 0.02 -0.05 26 6 -0.08 0.10 0.09 -0.02 -0.03 -0.10 0.00 0.01 0.03 27 6 0.07 -0.04 0.08 -0.08 0.11 -0.06 0.03 -0.03 0.02 28 1 -0.19 -0.03 0.03 -0.15 -0.11 0.26 0.04 0.03 -0.08 29 1 -0.27 -0.20 -0.12 0.09 -0.10 0.15 -0.03 0.03 -0.05 30 1 -0.19 0.27 0.06 0.18 -0.18 -0.04 -0.06 0.06 0.01 31 1 0.13 -0.11 -0.03 -0.01 0.49 -0.10 0.01 -0.14 0.03 32 1 0.11 0.19 0.12 -0.04 0.15 -0.10 0.03 -0.06 0.03 33 8 -0.01 0.04 -0.07 0.03 0.04 -0.04 -0.01 -0.01 0.01 34 8 0.05 -0.01 -0.01 -0.04 -0.01 0.00 0.02 0.00 0.00 35 8 0.05 -0.07 -0.04 0.02 -0.02 -0.03 -0.01 0.01 0.01 36 1 0.16 0.20 0.00 0.02 -0.15 -0.12 0.01 0.07 0.02 37 8 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 38 1 0.25 0.12 -0.07 -0.03 -0.02 0.01 0.02 0.01 0.00 39 6 0.00 0.01 -0.01 0.03 0.00 -0.15 -0.01 0.00 0.04 40 8 0.01 0.01 0.01 0.07 0.01 0.07 -0.02 0.00 -0.02 41 8 0.00 0.00 0.00 -0.10 -0.04 -0.05 0.03 0.01 0.01 42 6 0.02 -0.02 -0.02 0.02 0.00 -0.01 0.01 -0.03 -0.03 43 6 0.00 -0.05 0.03 -0.03 0.02 0.01 -0.09 0.01 0.11 44 6 0.00 -0.06 0.00 0.01 0.00 0.02 0.01 -0.05 0.04 45 6 -0.04 0.06 0.06 0.01 -0.02 -0.02 -0.02 0.02 -0.01 46 6 -0.04 -0.07 -0.04 0.00 0.02 0.00 -0.03 0.01 -0.01 47 1 0.06 -0.01 0.04 0.02 0.00 -0.01 0.01 -0.06 -0.01 48 1 0.01 -0.13 -0.07 0.03 0.01 0.03 0.08 -0.12 -0.03 49 1 -0.04 0.10 0.04 0.01 -0.03 -0.02 -0.05 0.04 -0.03 50 1 -0.07 -0.19 0.00 0.01 0.06 -0.01 -0.06 0.01 0.00 51 1 -0.02 -0.05 0.00 -0.02 0.06 0.03 -0.08 0.14 0.13 52 8 0.02 0.10 0.01 0.00 -0.01 0.00 0.01 0.06 -0.02 53 8 -0.02 -0.01 -0.04 0.01 0.00 0.00 0.01 -0.01 -0.05 54 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.05 -0.01 -0.03 55 1 -0.03 0.00 0.05 0.03 0.00 -0.04 0.07 -0.01 -0.06 56 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.07 0.05 0.01 -0.02 -0.01 -0.02 0.04 0.02 0.01 58 6 -0.01 -0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.01 59 8 0.01 0.00 0.02 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 0.01 0.00 0.00 61 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 62 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 63 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 64 1 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 65 6 0.02 -0.01 -0.01 -0.02 0.04 0.05 -0.07 0.15 0.21 66 6 0.03 -0.01 0.00 0.02 0.00 -0.02 0.10 -0.01 -0.07 67 6 0.01 0.00 -0.05 -0.02 0.00 -0.01 -0.10 0.00 -0.07 68 6 -0.02 0.04 0.04 -0.01 -0.03 -0.01 -0.05 -0.10 -0.01 69 6 0.03 -0.02 0.01 -0.02 0.02 -0.02 -0.05 0.08 -0.06 70 1 -0.02 -0.02 -0.01 0.03 0.04 0.06 0.13 0.14 0.23 71 1 -0.06 0.00 -0.05 -0.06 0.02 -0.03 -0.30 0.08 -0.14 72 1 -0.01 0.09 0.02 -0.02 -0.08 0.01 -0.08 -0.29 0.07 73 1 0.07 -0.10 0.03 -0.05 0.05 -0.06 -0.15 0.14 -0.21 74 1 0.06 -0.05 0.05 0.02 0.03 -0.01 0.10 0.09 0.00 75 8 -0.03 0.01 0.01 0.02 -0.02 -0.01 0.08 -0.07 -0.05 76 8 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.05 0.11 77 1 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.03 0.03 0.15 78 8 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.03 -0.01 79 1 -0.02 -0.07 0.03 0.00 -0.01 0.01 -0.01 -0.09 0.03 80 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.05 -0.01 0.03 81 1 0.06 0.00 0.00 0.00 -0.01 0.01 0.02 -0.03 0.02 82 6 0.01 0.00 0.02 -0.01 -0.01 -0.05 -0.04 -0.04 -0.20 83 8 -0.02 -0.01 0.00 0.03 0.02 0.01 0.12 0.08 0.04 84 8 0.01 0.00 0.00 -0.03 -0.01 0.01 -0.10 -0.04 0.03 85 6 -0.01 0.01 0.00 0.01 -0.03 0.00 0.03 -0.10 0.02 86 1 0.01 0.00 0.00 -0.02 0.01 0.00 -0.07 0.03 -0.01 87 1 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.30 0.02 88 1 0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 -0.01 -0.02 89 6 0.00 -0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 -0.01 -0.06 0.06 -0.02 0.02 -0.02 0.00 91 1 0.01 -0.02 -0.01 0.01 -0.18 -0.11 0.00 0.04 0.03 92 1 0.00 -0.01 -0.01 -0.08 0.09 0.01 0.02 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 915.9853 929.8254 939.2995 Red. masses -- 3.2523 3.0416 3.9152 Frc consts -- 1.6077 1.5493 2.0352 IR Inten -- 13.5418 13.2997 3.6237 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.17 -0.04 0.08 0.00 0.02 0.00 0.00 0.01 0.01 3 6 -0.06 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 -0.13 0.03 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.16 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.01 6 1 0.11 0.07 -0.48 0.01 0.00 -0.03 0.01 0.00 -0.02 7 1 -0.07 -0.05 0.25 -0.01 0.00 -0.01 -0.01 0.00 -0.01 8 1 0.47 0.03 -0.02 0.02 0.00 0.02 0.01 0.00 0.01 9 1 0.25 -0.03 -0.02 -0.03 0.02 0.03 -0.03 0.01 0.02 10 8 -0.15 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 11 8 0.00 0.02 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.00 12 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.24 0.08 0.00 0.01 0.01 0.00 0.01 0.00 14 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 -0.21 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.04 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 -0.01 0.10 0.00 0.00 -0.03 0.01 -0.03 -0.02 24 6 0.00 0.03 -0.01 0.03 0.05 0.06 -0.01 0.08 0.03 25 6 -0.01 -0.04 0.06 -0.03 -0.02 0.01 -0.05 -0.02 0.03 26 6 0.00 -0.01 -0.04 -0.01 0.02 0.00 -0.02 0.01 0.00 27 6 -0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.00 0.01 28 1 -0.07 -0.07 0.10 -0.02 0.00 -0.03 0.01 -0.04 -0.02 29 1 0.01 -0.07 0.05 -0.10 -0.07 -0.03 -0.08 -0.08 -0.01 30 1 0.06 -0.06 -0.02 -0.05 0.05 -0.01 -0.01 0.02 0.00 31 1 0.01 0.12 -0.07 0.01 -0.04 0.02 0.01 0.03 0.00 32 1 0.00 0.09 -0.04 0.13 0.11 0.08 0.09 0.16 0.05 33 8 0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.02 -0.03 -0.07 0.00 -0.01 -0.06 35 8 0.01 -0.01 -0.01 0.02 -0.03 -0.02 0.03 -0.04 -0.03 36 1 0.00 -0.06 -0.04 -0.02 -0.04 0.02 0.03 -0.02 -0.01 37 8 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 38 1 -0.02 -0.01 0.02 0.04 0.02 -0.01 0.03 0.02 -0.01 39 6 0.02 0.01 -0.05 -0.01 0.00 0.02 0.01 -0.01 0.02 40 8 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 41 8 -0.02 -0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.01 42 6 0.00 0.00 0.00 -0.03 -0.11 0.13 -0.07 0.04 0.01 43 6 0.00 0.00 -0.01 -0.02 0.09 -0.06 0.02 0.03 -0.03 44 6 0.00 0.00 0.00 0.04 -0.03 0.08 -0.07 0.01 -0.13 45 6 0.00 0.00 0.00 0.00 -0.05 -0.08 0.02 0.00 0.03 46 6 0.00 0.00 0.00 0.04 0.20 0.08 0.12 0.00 0.15 47 1 0.01 0.01 0.00 -0.13 -0.37 0.12 -0.13 0.06 -0.10 48 1 0.00 0.01 0.01 0.10 0.09 0.18 -0.14 -0.02 -0.15 49 1 0.01 -0.01 0.00 -0.09 -0.04 -0.13 -0.08 0.04 -0.05 50 1 0.00 0.00 -0.01 0.23 0.57 -0.11 0.26 -0.12 0.11 51 1 0.00 -0.01 -0.01 -0.02 0.18 -0.04 0.04 0.04 0.00 52 8 0.00 0.00 0.00 -0.04 -0.07 -0.05 -0.03 -0.08 -0.04 53 8 0.00 0.00 0.00 0.01 -0.02 0.02 0.01 0.04 0.09 54 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 55 1 0.00 0.00 0.00 0.09 0.00 -0.11 -0.15 0.03 0.17 56 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 57 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 58 6 0.00 0.00 0.00 -0.02 -0.07 -0.04 0.06 0.07 0.00 59 8 0.00 0.00 0.00 0.03 -0.01 0.11 -0.03 0.01 -0.05 60 8 0.00 0.00 0.00 -0.02 0.00 -0.07 -0.01 -0.01 0.03 61 6 0.00 0.00 0.00 -0.04 0.10 -0.04 0.02 -0.06 0.03 62 1 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.01 -0.02 0.03 63 1 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 -0.02 0.03 64 1 0.00 0.00 0.00 -0.07 0.17 -0.13 0.04 -0.09 0.06 65 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.14 -0.12 66 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.08 0.02 67 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 68 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.08 -0.02 69 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 0.01 0.03 70 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.10 0.25 -0.17 71 1 0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.05 -0.03 72 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.04 -0.12 0.00 73 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.32 -0.17 0.31 74 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.17 0.05 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.03 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 77 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.04 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 81 1 0.00 0.00 0.00 -0.05 -0.06 0.01 -0.03 0.01 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.01 -0.02 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.09 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.01 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 0.02 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 87 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.24 0.03 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 89 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 90 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 91 1 0.00 -0.04 -0.02 0.00 0.02 0.01 -0.01 0.05 0.03 92 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 947.9744 954.4355 967.9999 Red. masses -- 3.5044 3.5902 3.8277 Frc consts -- 1.8555 1.9269 2.1132 IR Inten -- 33.3043 58.7584 7.2077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.11 0.15 0.08 -0.01 0.01 0.01 0.03 -0.03 -0.03 3 6 0.02 0.06 -0.13 0.00 0.01 -0.01 -0.01 -0.02 0.02 4 6 -0.07 0.03 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 0.08 0.01 0.23 0.01 0.00 0.02 -0.02 0.00 -0.05 6 1 0.14 0.01 -0.33 0.01 0.00 -0.03 -0.04 0.00 0.07 7 1 -0.22 0.05 -0.24 -0.01 0.00 -0.02 0.05 -0.01 0.07 8 1 0.28 -0.01 0.24 0.02 0.00 0.02 -0.06 0.00 -0.05 9 1 -0.41 0.14 0.32 -0.04 0.01 0.04 0.13 -0.02 -0.13 10 8 0.08 -0.03 -0.12 0.01 0.00 -0.01 -0.01 0.00 0.03 11 8 -0.01 -0.05 0.07 0.00 0.00 0.01 0.01 0.01 -0.02 12 8 0.01 -0.12 -0.02 0.00 -0.01 0.00 0.00 0.04 0.00 13 1 -0.02 0.13 0.07 0.00 0.00 0.00 0.02 0.00 -0.01 14 8 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 16 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.03 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 22 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.00 23 6 0.04 0.09 -0.04 0.01 -0.05 -0.03 0.03 0.19 0.08 24 6 -0.01 -0.03 0.00 -0.01 0.07 0.00 -0.01 0.01 0.05 25 6 0.05 0.04 -0.01 -0.04 -0.02 0.04 -0.02 0.05 -0.08 26 6 0.02 -0.02 -0.01 -0.02 0.00 -0.01 0.06 0.00 0.05 27 6 -0.03 -0.01 0.01 0.02 0.02 0.00 -0.10 -0.11 0.04 28 1 0.13 0.18 -0.04 0.00 -0.08 -0.03 0.20 0.35 0.08 29 1 0.08 0.08 0.01 -0.04 -0.06 0.02 -0.10 0.02 -0.11 30 1 0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.06 0.13 0.02 31 1 -0.08 -0.02 0.09 0.03 0.10 -0.01 -0.16 -0.52 0.05 32 1 -0.03 -0.08 0.00 0.08 0.13 0.02 -0.01 0.02 0.05 33 8 0.01 -0.03 0.02 -0.02 0.01 0.01 0.11 -0.08 0.00 34 8 -0.02 0.00 0.00 0.01 -0.02 -0.05 -0.02 0.01 -0.04 35 8 -0.02 0.01 0.01 0.02 -0.03 -0.03 -0.01 -0.01 0.00 36 1 -0.01 -0.01 -0.02 0.03 -0.02 -0.02 -0.03 0.07 0.08 37 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 38 1 -0.06 -0.03 0.01 0.04 0.02 -0.01 -0.07 -0.04 0.03 39 6 -0.03 -0.01 0.01 0.01 -0.02 0.02 -0.07 0.06 -0.06 40 8 0.02 0.03 0.02 -0.02 -0.03 -0.03 0.04 0.13 0.11 41 8 -0.02 -0.01 -0.03 0.02 0.01 0.02 -0.07 -0.05 -0.07 42 6 0.01 0.01 -0.01 -0.05 0.02 -0.04 -0.02 0.00 0.00 43 6 0.00 0.00 0.00 -0.10 0.07 0.17 -0.04 0.03 0.04 44 6 0.00 0.00 0.00 -0.10 -0.03 -0.05 -0.04 -0.02 -0.03 45 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.01 46 6 0.00 -0.01 0.00 0.09 0.01 0.13 0.04 0.01 0.04 47 1 0.01 0.02 -0.01 -0.12 0.02 -0.15 -0.04 -0.01 -0.03 48 1 0.00 0.00 0.00 -0.06 -0.17 -0.20 -0.03 -0.06 -0.07 49 1 0.01 0.00 0.00 -0.09 0.06 -0.08 -0.03 0.02 -0.02 50 1 -0.01 -0.02 0.00 0.17 -0.12 0.12 0.13 -0.03 0.01 51 1 0.00 0.00 0.00 -0.02 0.36 0.30 -0.01 0.13 0.08 52 8 0.00 0.00 0.00 -0.01 -0.03 -0.05 -0.01 -0.02 -0.02 53 8 0.00 0.00 0.00 0.07 -0.01 -0.02 0.03 0.00 -0.01 54 8 0.00 0.00 0.00 0.09 -0.02 -0.06 0.03 -0.01 -0.02 55 1 0.00 0.00 0.00 -0.03 0.03 0.06 -0.03 0.01 0.05 56 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 57 1 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.02 58 6 0.00 0.00 0.00 0.04 0.06 0.01 0.01 0.02 0.00 59 8 0.00 0.00 -0.01 -0.02 0.02 -0.05 -0.01 0.01 -0.01 60 8 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 61 6 0.00 -0.01 0.00 0.02 -0.06 0.03 0.01 -0.02 0.01 62 1 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 -0.01 0.01 63 1 0.00 0.00 0.00 0.01 -0.01 0.03 0.01 -0.01 0.01 64 1 0.00 -0.01 0.01 0.04 -0.08 0.06 0.01 -0.02 0.01 65 6 0.00 0.00 0.00 -0.07 -0.10 0.03 -0.02 0.00 -0.01 66 6 0.00 0.00 0.00 -0.02 0.07 -0.01 -0.03 0.01 0.01 67 6 0.00 0.00 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 68 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.14 0.00 -0.01 -0.03 -0.01 0.02 70 1 0.00 0.00 0.00 0.02 -0.16 0.06 0.00 0.00 -0.01 71 1 0.00 0.00 0.00 0.09 -0.03 0.05 0.08 -0.01 0.02 72 1 0.00 0.00 0.00 0.05 0.05 -0.02 0.03 0.05 -0.02 73 1 0.00 0.00 0.00 -0.30 0.14 -0.23 -0.03 -0.03 0.00 74 1 0.00 0.00 0.00 -0.07 0.20 -0.07 -0.04 0.04 -0.01 75 8 0.00 0.00 0.00 0.09 -0.02 -0.02 0.02 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 77 1 0.00 0.00 0.00 0.03 -0.04 -0.08 0.02 -0.02 -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 0.00 0.00 0.01 0.04 -0.01 0.00 0.03 -0.01 80 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 82 6 0.00 0.00 0.00 0.04 0.00 0.03 0.00 0.01 0.00 83 8 0.00 0.00 0.00 -0.05 -0.06 -0.01 0.00 0.01 0.00 84 8 0.00 0.00 0.00 0.05 0.03 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.02 0.07 -0.01 0.00 -0.01 0.00 86 1 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.15 -0.01 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.03 0.01 0.01 0.00 -0.01 0.00 89 6 0.01 -0.04 -0.01 -0.01 0.05 0.02 0.05 -0.17 -0.07 90 1 -0.02 0.01 0.00 0.01 0.01 0.01 -0.04 -0.05 -0.05 91 1 0.01 -0.08 -0.04 -0.01 0.08 0.04 0.05 -0.27 -0.12 92 1 -0.02 0.00 -0.01 0.01 0.01 0.01 -0.04 -0.04 -0.05 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 977.0896 1004.6522 1010.3748 Red. masses -- 3.1381 4.3295 4.2506 Frc consts -- 1.7652 2.5747 2.5566 IR Inten -- 6.7003 55.3160 22.0437 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 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 6 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 0.00 8 1 0.01 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 9 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.03 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 0.01 0.01 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.01 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 -0.01 -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 -0.01 -0.02 -0.01 0.04 0.05 0.06 -0.06 -0.17 -0.08 24 6 0.01 -0.02 0.00 -0.07 0.02 -0.03 -0.02 -0.01 -0.01 25 6 0.02 0.00 0.00 -0.03 -0.01 -0.03 0.05 0.01 0.05 26 6 0.00 0.00 -0.01 0.02 -0.02 0.04 -0.06 0.00 -0.04 27 6 0.01 0.02 0.00 -0.03 -0.02 -0.03 0.06 0.06 -0.01 28 1 -0.05 -0.04 -0.01 0.08 0.17 0.07 -0.13 -0.52 -0.12 29 1 0.03 0.01 0.01 0.01 0.01 -0.02 0.13 0.02 0.08 30 1 0.00 -0.02 -0.01 0.04 -0.01 0.04 0.00 -0.08 -0.03 31 1 0.02 0.07 0.00 -0.03 -0.10 -0.03 0.10 0.37 -0.02 32 1 -0.03 -0.04 -0.01 -0.16 0.01 -0.07 -0.08 0.01 -0.04 33 8 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.03 -0.01 0.01 34 8 0.00 0.00 0.02 0.01 0.03 0.10 -0.04 0.01 0.03 35 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 -0.01 -0.05 0.00 0.07 0.00 -0.09 -0.06 37 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 38 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 0.04 -0.03 39 6 0.01 -0.01 0.01 0.04 -0.04 -0.04 -0.08 0.13 0.09 40 8 0.00 -0.01 -0.01 0.02 -0.07 -0.02 -0.06 0.22 0.08 41 8 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.07 0.01 0.04 42 6 0.01 0.00 0.00 -0.15 -0.04 0.05 -0.04 0.00 0.01 43 6 -0.08 0.00 0.03 0.07 -0.12 0.13 0.03 -0.04 0.05 44 6 -0.01 -0.02 0.04 -0.06 0.07 -0.09 -0.03 0.03 -0.04 45 6 0.00 0.01 0.02 0.06 0.06 0.07 0.04 0.01 0.02 46 6 -0.03 0.00 -0.05 0.18 0.05 -0.14 0.06 0.02 -0.04 47 1 0.03 -0.01 0.04 -0.22 -0.12 -0.04 -0.07 -0.03 -0.03 48 1 0.05 -0.02 0.03 -0.16 -0.14 -0.27 -0.07 -0.05 -0.11 49 1 0.04 0.00 0.04 0.29 -0.15 0.30 0.12 -0.07 0.11 50 1 -0.06 0.00 -0.04 0.27 0.13 -0.21 0.11 0.04 -0.08 51 1 -0.06 0.09 0.07 0.03 -0.14 0.06 0.01 -0.05 0.03 52 8 0.02 0.02 0.01 -0.02 0.07 -0.10 -0.01 0.02 -0.04 53 8 0.05 -0.04 -0.11 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 54 8 0.04 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 55 1 0.04 -0.01 -0.02 -0.08 0.00 0.10 -0.04 0.00 0.04 56 8 0.00 0.00 0.00 -0.04 -0.05 0.01 -0.01 -0.02 0.00 57 1 0.02 0.01 -0.01 0.06 0.01 0.01 0.00 -0.01 0.00 58 6 -0.01 -0.02 0.00 0.09 -0.07 -0.01 0.03 -0.02 0.00 59 8 0.01 -0.01 0.01 0.04 -0.11 0.08 0.01 -0.04 0.03 60 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 61 6 -0.01 0.02 -0.01 -0.05 0.13 -0.08 -0.02 0.05 -0.03 62 1 0.00 0.01 -0.01 -0.02 0.09 -0.06 -0.01 0.04 -0.02 63 1 -0.01 0.01 -0.01 -0.05 0.09 -0.05 -0.02 0.03 -0.02 64 1 -0.01 0.02 -0.01 -0.02 0.08 -0.03 -0.01 0.02 -0.01 65 6 0.01 0.08 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 66 6 -0.16 -0.01 0.07 0.02 0.00 0.00 0.01 0.00 0.00 67 6 0.11 -0.04 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 68 6 -0.02 0.08 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.01 69 6 -0.09 -0.06 0.12 -0.01 0.02 0.03 0.00 0.01 0.01 70 1 0.09 0.15 -0.05 0.01 -0.01 0.00 0.00 -0.01 0.00 71 1 0.45 -0.07 0.11 -0.04 0.02 -0.01 -0.02 0.01 -0.01 72 1 0.16 0.39 -0.10 -0.03 -0.01 -0.02 -0.01 -0.01 -0.01 73 1 0.05 -0.38 0.14 -0.01 0.00 0.00 0.00 0.01 0.00 74 1 -0.20 0.05 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 75 8 0.04 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 76 8 0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.08 -0.11 -0.22 -0.02 0.02 0.03 -0.01 0.01 0.02 78 8 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 -0.02 0.02 0.02 -0.01 0.02 0.01 0.00 0.01 81 1 0.05 0.00 0.03 -0.03 0.05 -0.02 -0.01 0.02 -0.01 82 6 -0.05 0.05 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 83 8 0.04 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.02 -0.13 0.02 0.00 0.01 0.00 0.00 0.00 0.00 86 1 -0.01 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 87 1 0.02 -0.16 0.02 0.00 0.01 0.00 0.00 0.01 0.00 88 1 -0.02 -0.07 0.01 0.00 0.01 0.00 0.00 0.00 0.00 89 6 -0.01 0.02 0.01 -0.01 0.09 0.04 0.03 -0.25 -0.12 90 1 0.00 0.00 0.00 -0.02 0.09 0.02 0.06 -0.24 -0.04 91 1 0.00 0.03 0.01 -0.02 0.00 -0.02 0.04 0.00 0.04 92 1 0.00 0.00 0.01 -0.04 0.09 0.04 0.10 -0.23 -0.11 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1017.7801 1018.4768 1030.5092 Red. masses -- 4.6460 5.7692 4.2861 Frc consts -- 2.8356 3.5259 2.6818 IR Inten -- 31.3688 34.3534 42.6484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.05 0.18 0.04 0.06 0.01 0.00 0.00 2 6 0.09 0.16 -0.09 -0.15 0.02 -0.15 -0.01 0.05 -0.07 3 6 -0.05 -0.01 -0.06 0.21 -0.01 0.05 0.03 -0.01 -0.01 4 6 0.07 -0.06 0.09 -0.19 0.07 0.05 -0.02 0.00 0.04 5 6 -0.04 0.02 -0.08 0.04 -0.05 -0.09 -0.01 0.00 -0.04 6 1 -0.04 -0.04 -0.05 0.23 0.00 0.00 0.04 -0.01 -0.01 7 1 0.18 -0.07 0.25 -0.31 0.12 -0.14 -0.01 0.01 0.05 8 1 0.04 -0.08 -0.07 0.07 0.08 -0.11 0.02 -0.01 -0.05 9 1 0.24 0.12 -0.05 -0.24 0.04 -0.15 0.01 0.04 -0.05 10 8 -0.01 -0.01 0.09 -0.04 0.02 0.05 -0.01 0.00 0.04 11 8 -0.03 -0.11 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.01 12 8 0.01 0.00 -0.01 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 13 1 0.03 0.12 0.04 0.01 0.00 0.01 0.01 0.05 0.02 14 8 0.01 0.04 0.01 0.02 -0.03 0.00 0.01 0.01 0.00 15 1 -0.06 -0.18 -0.10 -0.03 -0.08 -0.03 -0.03 -0.08 -0.04 16 6 -0.06 -0.01 -0.08 0.14 0.01 0.16 0.01 0.00 0.01 17 8 0.07 0.08 -0.03 -0.14 -0.15 0.06 -0.01 -0.01 0.01 18 8 0.03 0.01 0.02 -0.05 0.00 -0.05 0.00 0.00 -0.01 19 6 -0.03 -0.07 0.07 0.07 0.15 -0.13 0.01 0.01 -0.01 20 1 -0.02 -0.01 -0.02 0.04 0.02 0.04 0.00 0.00 0.00 21 1 -0.05 -0.11 0.05 0.11 0.23 -0.10 0.01 0.02 -0.01 22 1 -0.06 -0.07 0.04 0.13 0.16 -0.08 0.01 0.01 -0.01 23 6 0.00 0.06 -0.08 -0.01 0.00 -0.03 0.02 0.03 -0.04 24 6 0.02 -0.12 0.14 0.01 -0.08 0.11 0.02 0.02 0.01 25 6 0.19 0.03 0.02 0.11 0.03 0.00 0.02 -0.01 0.03 26 6 0.02 0.02 -0.11 0.02 0.02 -0.05 0.00 0.00 -0.04 27 6 -0.04 0.04 0.13 -0.01 0.02 0.04 -0.02 0.00 0.06 28 1 -0.20 0.08 -0.05 -0.18 -0.02 -0.01 0.05 0.05 -0.04 29 1 0.14 0.03 0.02 0.05 0.04 -0.01 -0.02 -0.01 0.02 30 1 -0.07 0.06 -0.13 -0.04 0.03 -0.06 -0.03 0.05 -0.04 31 1 -0.11 0.17 0.25 -0.03 0.08 0.09 -0.06 0.01 0.11 32 1 -0.10 -0.20 0.13 -0.10 -0.16 0.10 0.13 0.04 0.05 33 8 0.03 0.03 -0.06 0.02 0.03 -0.05 0.00 -0.01 0.01 34 8 -0.10 0.01 0.00 -0.06 0.01 0.00 0.00 -0.02 -0.09 35 8 -0.05 0.04 0.05 -0.03 0.02 0.03 0.00 0.00 -0.01 36 1 0.00 -0.13 -0.15 0.01 -0.04 -0.08 -0.03 -0.09 -0.01 37 8 -0.04 -0.04 0.01 -0.03 -0.03 0.01 0.00 -0.01 0.01 38 1 -0.13 -0.08 0.04 -0.06 -0.04 0.01 -0.04 -0.02 0.01 39 6 0.00 -0.06 0.04 0.00 -0.02 0.02 -0.01 -0.02 0.02 40 8 0.01 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 41 8 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 42 6 0.01 0.01 0.04 0.00 0.00 0.03 0.05 -0.02 -0.12 43 6 0.00 0.02 0.00 -0.01 0.03 -0.01 0.06 -0.16 0.15 44 6 -0.04 -0.03 -0.03 -0.04 -0.04 -0.01 0.10 0.21 -0.06 45 6 0.01 0.00 0.04 0.00 0.00 0.04 0.11 -0.03 -0.10 46 6 0.05 -0.01 -0.03 0.04 -0.01 -0.03 -0.06 0.09 0.16 47 1 0.01 0.00 0.03 0.01 0.01 0.04 -0.11 -0.16 -0.26 48 1 -0.04 -0.07 -0.07 -0.03 -0.07 -0.05 0.00 0.19 -0.05 49 1 0.04 -0.02 0.06 0.02 -0.01 0.05 0.05 -0.01 -0.13 50 1 0.14 0.02 -0.08 0.11 0.01 -0.07 -0.09 0.10 0.17 51 1 0.00 0.11 0.01 0.00 0.12 0.01 0.04 -0.45 0.08 52 8 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 0.07 -0.03 53 8 0.01 0.00 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.05 54 8 0.02 0.00 -0.02 0.03 0.00 -0.02 -0.11 -0.02 0.09 55 1 -0.06 0.02 0.08 -0.05 0.02 0.07 0.12 -0.05 -0.20 56 8 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.04 -0.05 0.03 57 1 0.00 0.00 -0.02 0.02 0.02 -0.02 -0.25 -0.16 0.10 58 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.01 0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 62 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 63 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 65 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 -0.03 0.04 66 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.06 0.01 67 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 68 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 69 6 0.00 0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 70 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.07 -0.04 0.04 71 1 -0.04 0.02 -0.01 -0.03 0.01 -0.01 0.05 -0.03 0.01 72 1 -0.02 -0.05 0.00 -0.01 -0.03 0.00 0.01 0.09 0.01 73 1 -0.01 0.05 0.01 -0.01 0.03 0.01 0.01 -0.09 -0.06 74 1 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.09 0.00 75 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 76 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 77 1 -0.01 0.02 0.03 -0.01 0.01 0.02 0.02 -0.03 -0.05 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 0.01 0.00 0.00 -0.02 0.01 80 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.06 0.06 -0.01 82 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 -0.02 83 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 85 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 86 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 87 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 88 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 89 6 -0.01 0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 90 1 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 91 1 -0.01 0.03 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 92 1 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1034.2606 1042.0765 1048.5110 Red. masses -- 5.8869 5.9440 4.9248 Frc consts -- 3.7102 3.8030 3.1900 IR Inten -- 13.1653 352.8992 97.7360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.01 -0.01 0.01 0.00 -0.05 0.05 0.04 -0.11 0.13 3 6 -0.01 0.00 0.00 -0.02 0.00 0.02 -0.07 0.01 0.06 4 6 0.01 0.00 -0.01 0.00 0.03 -0.04 0.00 0.03 -0.11 5 6 0.00 0.00 0.01 0.02 0.00 0.03 0.04 0.00 0.09 6 1 -0.01 0.00 0.00 -0.02 0.01 0.03 -0.08 0.02 0.07 7 1 0.01 0.00 0.00 -0.02 0.02 -0.06 -0.04 0.00 -0.15 8 1 -0.01 0.00 0.01 0.02 0.01 0.03 -0.03 0.04 0.10 9 1 0.00 -0.01 0.01 -0.01 -0.05 0.04 0.00 -0.08 0.07 10 8 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.09 11 8 0.00 0.01 0.00 0.01 0.04 0.00 0.03 0.08 -0.05 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 13 1 0.00 -0.01 0.00 -0.02 -0.05 -0.02 -0.03 -0.19 -0.07 14 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 15 1 0.01 0.02 0.01 0.03 0.09 0.05 0.08 0.24 0.12 16 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 19 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 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 -0.01 -0.01 0.01 -0.01 -0.01 0.00 22 1 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 23 6 0.00 -0.01 0.01 -0.03 -0.04 0.05 -0.08 -0.05 0.09 24 6 -0.01 -0.01 0.00 0.01 -0.04 0.06 0.09 -0.14 0.23 25 6 0.00 0.00 -0.01 0.01 0.02 -0.03 0.09 0.06 -0.06 26 6 0.00 0.00 0.01 0.01 0.02 0.03 0.05 0.09 0.02 27 6 0.00 0.00 -0.01 0.02 0.00 -0.07 0.04 0.00 -0.10 28 1 -0.02 -0.01 0.01 -0.12 -0.03 0.06 -0.37 -0.03 0.13 29 1 0.02 0.01 0.00 -0.03 -0.01 -0.05 -0.11 -0.06 -0.16 30 1 0.01 -0.01 0.01 0.02 -0.04 0.04 -0.01 -0.01 0.02 31 1 0.01 0.01 -0.02 0.05 -0.04 -0.11 0.09 -0.16 -0.21 32 1 -0.05 -0.02 -0.01 -0.08 -0.06 0.03 0.02 -0.18 0.21 33 8 0.00 0.01 -0.01 0.01 0.03 -0.04 0.04 0.07 -0.13 34 8 -0.01 0.01 0.03 -0.04 0.02 0.03 -0.12 0.00 -0.07 35 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.03 36 1 0.01 0.02 0.00 -0.01 0.04 0.03 -0.02 0.00 0.01 37 8 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.08 -0.06 0.01 38 1 0.00 0.00 0.00 0.06 0.03 -0.02 0.12 0.03 -0.04 39 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.04 0.01 -0.05 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 0.01 0.00 0.00 0.02 42 6 -0.03 0.01 0.03 0.07 -0.15 0.20 0.04 0.06 -0.08 43 6 0.00 0.04 -0.06 0.12 -0.07 0.10 -0.02 -0.01 0.02 44 6 0.00 -0.06 -0.01 0.01 0.07 0.02 -0.01 0.03 -0.06 45 6 -0.03 0.01 0.03 -0.08 -0.01 0.00 0.09 -0.03 0.01 46 6 0.04 -0.03 -0.05 0.07 -0.05 -0.05 -0.04 0.05 0.07 47 1 0.02 0.07 0.06 0.02 -0.31 0.19 -0.02 0.02 -0.13 48 1 0.00 -0.05 -0.01 -0.03 -0.01 -0.05 -0.02 0.02 -0.06 49 1 -0.03 0.00 0.04 0.06 -0.09 0.11 0.04 0.03 -0.04 50 1 0.05 -0.05 -0.05 0.22 0.33 -0.22 -0.02 -0.04 0.08 51 1 -0.02 0.04 -0.08 0.02 -0.01 -0.03 0.01 -0.03 0.06 52 8 0.00 -0.01 0.01 -0.05 0.03 -0.16 0.00 -0.01 0.01 53 8 -0.01 0.03 0.07 -0.07 -0.04 -0.08 0.02 0.01 0.00 54 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.01 55 1 -0.07 0.02 0.08 0.08 0.00 -0.09 -0.05 0.00 0.04 56 8 0.01 0.01 -0.01 0.02 0.02 -0.02 0.00 -0.01 0.00 57 1 0.08 0.05 -0.04 0.07 0.06 -0.04 -0.20 -0.12 0.09 58 6 0.02 0.00 0.00 -0.03 0.03 -0.03 -0.01 0.00 0.02 59 8 0.01 -0.03 0.02 -0.09 0.28 -0.09 0.03 -0.08 0.02 60 8 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.01 0.00 0.02 61 6 -0.01 0.03 -0.02 0.09 -0.21 0.17 -0.02 0.06 -0.05 62 1 0.00 0.02 -0.01 0.03 -0.22 0.11 0.00 0.07 -0.03 63 1 -0.01 0.01 -0.01 0.11 -0.16 0.05 -0.03 0.04 -0.01 64 1 0.00 0.01 0.00 -0.02 0.02 -0.09 0.02 -0.02 0.04 65 6 -0.15 -0.19 0.05 0.02 -0.02 0.01 -0.01 0.00 -0.01 66 6 0.05 0.19 -0.08 0.02 0.03 0.01 0.01 0.00 0.00 67 6 0.00 0.04 0.01 -0.02 0.02 -0.01 -0.01 0.00 0.00 68 6 0.14 0.00 0.09 -0.02 0.02 -0.02 -0.01 -0.01 -0.01 69 6 0.13 -0.10 -0.01 0.00 0.01 0.03 -0.01 0.01 0.01 70 1 -0.33 -0.34 0.08 0.01 -0.07 0.03 0.00 -0.02 -0.01 71 1 -0.11 -0.02 0.02 -0.05 0.02 -0.02 -0.01 0.01 0.00 72 1 0.05 -0.03 0.08 -0.03 0.02 -0.02 -0.01 -0.01 -0.01 73 1 0.01 0.14 -0.07 0.00 -0.02 -0.01 -0.01 0.02 0.01 74 1 0.02 0.29 -0.09 0.03 0.00 0.01 0.01 0.00 0.00 75 8 0.05 -0.10 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 76 8 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 77 1 0.05 -0.03 -0.08 -0.02 0.02 0.04 -0.01 0.01 0.01 78 8 0.00 -0.07 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 79 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 80 8 -0.10 0.04 -0.09 0.02 0.00 0.02 0.01 0.00 0.01 81 1 -0.02 -0.03 -0.05 -0.05 0.00 0.00 -0.01 0.02 -0.01 82 6 -0.04 0.12 0.00 0.00 0.01 0.00 0.00 0.00 0.01 83 8 -0.06 0.25 -0.04 -0.01 0.04 -0.01 0.00 -0.01 0.00 84 8 0.06 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 85 6 0.00 -0.28 0.03 0.00 -0.04 0.00 0.00 0.01 0.00 86 1 0.09 -0.26 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 87 1 0.05 0.06 0.00 0.01 0.01 0.00 0.00 0.01 0.00 88 1 0.07 -0.25 0.08 0.01 -0.03 0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1058.6611 1059.1099 1069.2441 Red. masses -- 5.5790 3.6913 4.4274 Frc consts -- 3.6840 2.4396 2.9823 IR Inten -- 98.6412 109.6206 69.5724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 2 6 -0.08 0.01 -0.08 -0.01 0.00 -0.01 -0.02 0.00 -0.01 3 6 0.07 0.02 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 4 6 0.01 0.36 0.06 0.00 0.09 0.01 0.00 -0.02 0.01 5 6 0.02 -0.05 -0.10 0.01 -0.01 -0.02 0.00 0.00 -0.01 6 1 -0.03 -0.11 0.24 -0.02 -0.03 0.07 0.03 0.01 -0.04 7 1 -0.04 0.41 -0.09 -0.01 0.10 -0.03 0.01 -0.02 0.02 8 1 0.38 0.03 -0.15 0.09 0.01 -0.03 0.01 -0.01 -0.01 9 1 0.08 -0.05 0.01 0.02 -0.01 0.01 -0.02 0.00 0.01 10 8 0.03 0.02 0.19 0.01 0.00 0.04 0.00 0.00 0.01 11 8 -0.02 0.01 0.07 0.00 0.00 0.01 0.00 0.00 0.01 12 8 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.03 0.18 0.10 0.01 0.03 0.02 0.00 0.03 0.01 14 8 -0.04 -0.24 -0.05 -0.01 -0.06 -0.01 0.00 0.01 0.00 15 1 -0.01 0.00 0.08 0.00 0.02 0.03 -0.01 -0.04 -0.02 16 6 -0.07 -0.02 -0.06 -0.02 0.00 -0.02 0.00 0.00 0.00 17 8 0.06 0.09 -0.06 0.02 0.02 -0.02 0.00 0.00 0.00 18 8 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.04 -0.08 0.06 -0.01 -0.02 0.02 0.00 0.00 0.00 20 1 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 21 1 -0.02 -0.07 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 22 1 -0.05 -0.06 0.04 -0.01 -0.02 0.01 0.00 0.00 0.00 23 6 0.01 -0.03 0.03 0.00 -0.01 0.01 0.01 0.00 0.00 24 6 0.03 -0.01 0.02 -0.01 -0.02 0.03 0.01 0.01 -0.01 25 6 -0.04 0.02 -0.03 0.00 0.01 -0.01 -0.02 0.00 0.00 26 6 -0.02 -0.01 0.06 0.00 0.00 0.01 0.00 -0.01 0.01 27 6 0.02 -0.03 -0.09 0.01 0.00 -0.03 0.00 -0.01 -0.01 28 1 0.01 0.02 0.03 -0.04 0.00 0.02 0.03 0.01 0.00 29 1 -0.04 0.00 -0.03 0.01 0.00 -0.02 -0.01 0.00 0.00 30 1 0.03 -0.06 0.07 0.01 -0.02 0.02 0.01 -0.01 0.01 31 1 -0.01 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 32 1 0.04 -0.01 0.03 -0.04 -0.03 0.02 0.03 0.01 -0.01 33 8 -0.02 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.00 34 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 35 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 36 1 0.00 0.06 0.07 0.01 0.03 0.00 0.00 0.01 0.02 37 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.06 0.04 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 39 6 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 0.01 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 0.01 0.03 -0.01 -0.02 -0.01 0.01 0.01 0.03 0.00 43 6 -0.02 0.00 0.00 0.03 0.02 -0.01 -0.02 0.01 -0.02 44 6 0.00 0.00 0.01 0.03 -0.01 -0.02 -0.02 -0.01 0.02 45 6 0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 46 6 -0.03 0.00 0.02 0.05 -0.02 -0.02 -0.03 0.00 0.01 47 1 0.01 0.04 -0.01 -0.02 0.01 0.00 0.03 0.05 0.01 48 1 0.01 0.03 0.03 0.00 -0.04 -0.04 0.01 0.04 0.06 49 1 -0.01 0.03 -0.03 -0.06 -0.01 -0.01 0.00 0.01 -0.01 50 1 -0.06 -0.03 0.04 0.09 0.00 -0.04 -0.07 -0.02 0.03 51 1 0.00 0.02 0.02 0.01 -0.01 -0.04 -0.02 0.03 -0.01 52 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.01 53 8 0.01 -0.01 -0.03 -0.03 0.03 0.09 0.02 -0.02 -0.02 54 8 0.01 0.00 -0.01 -0.02 0.00 0.02 0.01 0.00 -0.01 55 1 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 0.00 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 57 1 -0.04 -0.02 0.02 0.06 0.03 -0.02 -0.03 -0.01 0.00 58 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 59 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 62 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 63 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 64 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.03 -0.04 -0.03 -0.08 0.11 0.07 0.10 -0.05 -0.05 66 6 0.02 -0.07 -0.02 -0.06 0.18 0.06 0.05 0.23 0.23 67 6 -0.03 0.01 0.02 0.08 -0.02 -0.06 -0.09 -0.05 -0.13 68 6 0.02 -0.02 -0.03 -0.03 0.05 0.10 -0.16 -0.08 -0.03 69 6 -0.03 0.03 0.04 0.08 -0.07 -0.11 0.00 0.17 0.01 70 1 0.13 -0.12 0.02 -0.36 0.34 -0.06 0.13 -0.38 0.11 71 1 -0.10 0.06 -0.01 0.29 -0.16 0.03 0.06 -0.23 -0.04 72 1 0.01 -0.03 -0.03 0.00 0.06 0.09 -0.20 -0.24 0.04 73 1 -0.07 0.10 0.01 0.20 -0.25 -0.01 -0.04 0.23 -0.03 74 1 0.02 -0.09 -0.04 -0.06 0.24 0.10 0.14 0.02 0.34 75 8 -0.01 0.05 0.01 0.02 -0.15 -0.02 -0.07 -0.10 0.02 76 8 0.00 0.01 0.02 0.00 -0.01 -0.05 0.04 -0.08 -0.14 77 1 -0.03 0.05 0.08 0.10 -0.14 -0.24 -0.08 0.06 0.08 78 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.06 0.00 79 1 -0.01 0.05 -0.02 0.02 -0.13 0.05 0.04 -0.33 0.13 80 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.07 -0.01 0.05 81 1 -0.05 0.02 -0.02 0.15 -0.07 0.05 0.07 0.01 0.04 82 6 -0.01 0.01 0.04 0.02 -0.04 -0.10 -0.03 0.04 0.07 83 8 -0.01 0.04 -0.01 0.04 -0.12 0.03 -0.01 0.04 -0.02 84 8 0.01 0.00 -0.01 -0.03 0.00 0.02 0.02 0.00 -0.01 85 6 0.00 -0.04 0.00 0.01 0.12 -0.01 0.00 -0.05 0.01 86 1 0.01 -0.04 0.00 -0.04 0.11 0.01 0.02 -0.05 0.00 87 1 0.01 0.02 0.00 -0.02 -0.06 0.00 0.01 0.02 0.00 88 1 0.01 -0.03 0.01 -0.03 0.10 -0.04 0.02 -0.06 0.02 89 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1071.8608 1084.4747 1087.5159 Red. masses -- 3.8509 3.0806 2.8550 Frc consts -- 2.6067 2.1347 1.9895 IR Inten -- 68.5364 147.8178 127.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.15 0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 3 6 -0.12 0.00 0.12 0.00 0.00 0.00 0.01 0.01 -0.02 4 6 0.02 0.20 -0.10 0.00 -0.01 -0.01 0.02 0.01 0.02 5 6 0.02 -0.02 0.07 0.00 0.00 0.00 -0.02 0.00 -0.01 6 1 -0.25 -0.09 0.40 0.00 0.00 0.00 0.02 0.00 -0.03 7 1 -0.05 0.18 -0.18 -0.01 -0.01 -0.01 0.05 0.01 0.06 8 1 -0.05 0.09 0.06 0.01 0.00 0.00 -0.04 0.00 -0.01 9 1 0.23 0.06 -0.12 0.01 0.00 0.00 -0.04 -0.01 0.03 10 8 -0.04 -0.02 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.01 -0.04 -0.11 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.02 -0.24 -0.07 0.00 -0.02 -0.01 0.00 0.06 0.03 14 8 -0.03 -0.14 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.10 0.32 0.19 0.01 0.02 0.01 -0.02 -0.06 -0.02 16 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.06 -0.06 0.00 -0.01 0.01 -0.03 0.00 0.00 24 6 -0.04 0.04 -0.06 -0.02 -0.01 0.03 0.00 0.01 -0.02 25 6 0.06 -0.05 0.05 0.02 0.01 -0.01 -0.01 -0.01 0.00 26 6 0.00 0.01 -0.10 0.01 0.00 0.00 0.01 0.00 0.00 27 6 -0.04 0.02 0.17 0.00 0.00 -0.01 0.01 0.02 0.00 28 1 0.05 0.01 -0.07 -0.04 -0.01 0.01 0.00 -0.02 -0.01 29 1 0.09 -0.02 0.08 0.01 0.00 -0.01 -0.02 0.00 0.00 30 1 -0.13 0.17 -0.13 0.01 0.00 0.00 0.02 -0.01 0.01 31 1 -0.02 0.02 0.13 0.00 0.01 -0.01 0.01 -0.01 -0.01 32 1 -0.02 0.07 -0.06 -0.05 -0.02 0.02 0.03 0.00 -0.01 33 8 0.01 -0.03 0.05 0.01 0.01 -0.01 0.01 -0.01 0.01 34 8 0.02 0.00 0.01 -0.02 0.01 0.01 0.03 -0.01 0.00 35 8 -0.02 0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 36 1 0.01 -0.12 -0.12 0.03 0.03 -0.02 -0.06 -0.05 0.05 37 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 -0.09 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 -0.02 0.03 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 -0.01 0.00 41 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.02 0.00 -0.03 -0.01 0.01 0.01 -0.10 -0.09 43 6 0.00 0.00 0.00 0.02 0.01 0.03 -0.02 -0.02 -0.03 44 6 -0.01 0.00 0.00 0.06 0.02 0.01 -0.11 -0.04 -0.06 45 6 0.00 0.00 0.00 -0.05 0.03 -0.07 0.08 -0.06 0.14 46 6 0.00 0.00 -0.01 0.09 -0.06 0.01 -0.08 0.15 -0.03 47 1 0.00 -0.02 0.01 -0.02 0.07 -0.03 -0.06 -0.36 -0.03 48 1 -0.01 -0.01 0.00 0.01 -0.03 -0.03 -0.06 -0.05 -0.08 49 1 0.03 -0.02 0.03 -0.17 0.05 -0.14 0.34 -0.15 0.33 50 1 0.01 0.01 -0.02 0.13 -0.08 -0.01 -0.07 0.25 -0.06 51 1 0.00 -0.01 -0.01 0.01 0.01 0.01 0.03 -0.10 0.01 52 8 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 0.05 0.07 53 8 0.00 0.00 0.00 -0.02 0.00 0.04 0.01 0.03 0.05 54 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.04 0.00 -0.04 55 1 -0.01 0.00 0.01 0.10 -0.01 -0.13 -0.22 0.03 0.27 56 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.04 0.02 -0.03 57 1 0.03 0.02 -0.03 0.15 0.08 -0.05 -0.24 -0.13 0.09 58 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.05 -0.01 0.01 59 8 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 0.06 -0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 61 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.04 0.03 62 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 64 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 65 6 0.01 -0.01 0.00 0.10 -0.03 0.05 0.02 0.00 0.00 66 6 0.00 0.01 0.02 -0.10 -0.13 0.05 -0.04 -0.03 0.00 67 6 -0.01 -0.01 -0.01 0.12 -0.04 -0.07 0.06 -0.02 -0.02 68 6 -0.01 -0.01 0.00 -0.01 -0.04 0.15 0.02 -0.05 0.08 69 6 0.00 0.02 0.00 -0.05 0.03 -0.14 0.00 0.03 -0.05 70 1 0.03 -0.04 0.01 0.33 -0.09 0.10 0.08 -0.01 0.01 71 1 0.00 -0.02 0.00 0.12 -0.12 -0.04 0.06 -0.04 -0.01 72 1 -0.02 -0.02 0.01 -0.04 -0.31 0.26 0.00 -0.18 0.13 73 1 -0.01 0.02 -0.01 -0.16 0.14 -0.30 -0.04 0.10 -0.07 74 1 0.01 -0.01 0.03 -0.03 -0.18 0.19 -0.01 -0.04 0.07 75 8 -0.01 0.00 0.00 0.02 0.11 -0.01 0.01 0.02 0.00 76 8 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 0.00 77 1 -0.01 0.01 0.01 0.08 -0.12 -0.18 0.06 -0.08 -0.12 78 8 0.00 0.01 0.00 -0.01 0.06 -0.01 0.00 0.02 0.00 79 1 0.00 -0.03 0.01 -0.04 -0.15 0.07 -0.01 -0.04 0.02 80 8 0.01 0.00 0.00 -0.06 0.02 -0.06 -0.04 0.02 -0.04 81 1 0.01 0.00 0.00 0.21 -0.13 0.05 0.10 -0.06 0.02 82 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 83 8 0.00 0.01 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 85 6 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 86 1 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 88 1 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 89 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 90 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1095.4175 1103.0139 1105.6141 Red. masses -- 2.6656 3.3740 5.1432 Frc consts -- 1.8846 2.4185 3.7042 IR Inten -- 99.0876 174.9128 21.2863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.03 -0.02 0.00 0.00 0.03 0.01 0.01 2 6 -0.01 -0.05 0.08 0.01 0.01 0.01 -0.04 -0.03 0.00 3 6 0.01 0.09 -0.10 -0.01 -0.01 -0.01 0.03 0.03 0.01 4 6 0.15 0.10 0.12 0.02 0.01 0.01 -0.03 -0.02 0.00 5 6 -0.12 -0.01 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 6 1 0.05 -0.01 -0.13 -0.01 -0.03 0.00 0.04 0.06 -0.03 7 1 0.36 0.09 0.40 0.04 0.02 0.03 -0.04 -0.03 -0.01 8 1 -0.45 0.04 -0.02 -0.06 0.01 0.01 0.05 -0.01 -0.01 9 1 -0.19 -0.04 0.15 0.02 0.01 0.01 -0.07 -0.03 0.01 10 8 0.01 -0.01 -0.07 0.00 0.00 -0.02 0.01 0.01 0.02 11 8 0.01 0.04 -0.04 0.00 0.00 0.01 0.01 0.02 -0.03 12 8 0.00 -0.07 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.00 13 1 0.00 0.31 0.14 0.00 0.03 0.01 0.00 -0.01 0.00 14 8 -0.02 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.10 -0.31 -0.11 -0.01 -0.04 -0.01 0.01 0.02 0.01 16 6 0.05 0.00 0.02 0.01 0.00 0.01 -0.02 -0.01 -0.01 17 8 -0.03 -0.05 0.04 -0.01 -0.02 0.02 0.02 0.04 -0.04 18 8 0.01 0.02 -0.03 0.00 0.01 -0.01 -0.01 -0.01 0.02 19 6 0.03 0.04 -0.03 0.01 0.02 -0.01 -0.02 -0.03 0.02 20 1 0.02 0.03 -0.01 0.01 0.02 -0.01 -0.02 -0.04 0.03 21 1 0.01 0.02 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 22 1 0.02 0.04 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.02 23 6 -0.04 0.00 0.01 0.04 0.00 0.00 -0.07 0.00 0.00 24 6 -0.01 0.00 0.00 0.05 0.00 -0.01 -0.08 0.02 -0.01 25 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 -0.03 -0.03 26 6 0.06 0.03 -0.01 -0.04 -0.01 0.00 0.04 0.03 -0.01 27 6 0.00 0.04 0.01 0.00 -0.04 0.00 0.01 0.03 0.00 28 1 -0.04 -0.03 0.00 0.08 0.05 0.00 -0.07 -0.06 0.00 29 1 -0.06 -0.01 -0.03 0.00 0.00 0.02 0.03 -0.02 -0.02 30 1 0.06 0.01 -0.01 -0.05 0.01 -0.01 -0.02 0.04 -0.02 31 1 0.03 -0.07 -0.06 0.00 -0.01 0.01 0.02 -0.05 -0.03 32 1 -0.02 0.01 -0.01 0.09 0.02 -0.01 -0.10 0.01 -0.01 33 8 0.03 -0.01 0.01 -0.03 0.01 0.00 0.05 -0.02 0.01 34 8 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.01 35 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.02 36 1 0.01 0.01 -0.01 -0.01 -0.04 0.01 -0.01 -0.05 -0.02 37 8 -0.03 -0.03 0.01 0.01 0.02 0.00 -0.03 -0.02 0.01 38 1 -0.02 -0.03 0.01 0.03 0.03 -0.01 0.03 0.00 -0.01 39 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 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 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.09 0.13 0.15 -0.01 -0.11 -0.01 43 6 0.00 0.00 0.01 0.12 0.00 0.02 -0.04 0.10 -0.08 44 6 0.02 0.01 0.00 -0.11 -0.01 0.05 0.05 -0.10 -0.02 45 6 -0.01 0.01 -0.02 0.12 0.06 -0.04 0.26 0.28 -0.13 46 6 0.02 -0.02 0.00 -0.13 -0.04 0.03 0.01 0.02 -0.05 47 1 0.00 0.04 0.00 0.13 0.20 0.15 0.08 -0.20 0.18 48 1 0.02 0.01 0.01 -0.27 -0.17 -0.10 -0.20 -0.31 -0.20 49 1 -0.06 0.01 -0.04 0.35 0.15 0.04 0.23 0.35 -0.17 50 1 0.04 -0.03 0.00 -0.22 -0.09 0.10 0.05 -0.24 -0.01 51 1 -0.01 0.00 0.00 0.05 0.28 -0.03 -0.05 0.10 -0.10 52 8 0.00 0.00 -0.01 -0.04 -0.05 -0.10 0.02 0.00 0.08 53 8 0.00 0.00 0.00 -0.06 -0.03 -0.03 0.01 0.00 0.01 54 8 -0.01 0.00 0.01 0.05 0.01 -0.05 -0.05 0.00 0.01 55 1 0.03 -0.01 -0.04 0.03 0.03 -0.03 -0.02 0.01 -0.03 56 8 -0.01 0.00 0.00 -0.03 -0.04 0.04 -0.16 -0.15 0.12 57 1 0.05 0.03 -0.02 -0.26 -0.16 0.15 0.01 -0.07 0.09 58 6 0.01 0.00 0.00 -0.01 -0.04 0.00 -0.02 -0.03 -0.01 59 8 0.00 -0.01 0.00 0.01 -0.02 0.02 -0.02 0.08 -0.02 60 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 61 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.04 62 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.06 0.03 63 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 -0.03 0.00 64 1 0.00 0.00 0.00 -0.01 0.04 -0.03 -0.02 0.03 -0.04 65 6 0.00 0.00 0.00 0.05 0.03 0.00 -0.01 -0.01 0.00 66 6 0.01 0.00 0.00 -0.04 0.03 -0.04 0.02 0.00 0.03 67 6 -0.01 0.00 0.00 0.08 0.06 -0.01 -0.05 -0.02 0.00 68 6 -0.01 0.01 -0.01 0.02 -0.04 0.08 0.01 0.02 -0.03 69 6 0.00 -0.01 0.00 -0.01 0.04 0.00 0.01 -0.02 0.00 70 1 0.00 -0.01 0.00 0.07 0.06 -0.01 -0.03 -0.01 0.00 71 1 -0.01 0.00 0.00 0.01 0.12 -0.04 -0.03 -0.05 0.02 72 1 0.00 0.03 -0.02 -0.02 -0.17 0.12 0.03 0.08 -0.05 73 1 0.00 -0.02 0.00 -0.01 0.04 0.01 0.00 -0.01 0.00 74 1 0.00 0.00 -0.01 0.02 -0.05 0.06 0.00 0.02 -0.01 75 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.01 -0.01 76 8 0.00 0.00 0.00 -0.01 0.02 0.02 0.01 -0.01 -0.02 77 1 -0.01 0.02 0.03 0.11 -0.12 -0.20 -0.06 0.06 0.10 78 8 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 79 1 0.00 0.00 0.00 0.01 0.09 -0.05 0.00 -0.05 0.02 80 8 0.01 0.00 0.01 -0.04 0.01 -0.04 0.01 0.00 0.01 81 1 -0.01 0.01 0.00 0.05 -0.04 0.00 -0.05 -0.03 0.01 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 -0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 87 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 88 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 90 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1106.4541 1109.2475 1119.4943 Red. masses -- 5.7058 4.2057 2.9460 Frc consts -- 4.1156 3.0489 2.1753 IR Inten -- 76.7731 102.8117 72.7635 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.03 0.00 0.00 0.00 -0.05 -0.02 -0.05 2 6 -0.08 -0.05 -0.01 -0.01 -0.01 0.00 0.07 0.10 -0.04 3 6 0.06 0.06 0.04 0.00 0.01 0.00 -0.05 -0.05 0.00 4 6 -0.07 -0.04 -0.02 0.00 0.00 0.00 0.02 0.01 -0.01 5 6 0.05 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 6 1 0.07 0.13 -0.02 0.01 0.01 -0.01 -0.08 -0.10 0.08 7 1 -0.13 -0.07 -0.05 0.00 -0.01 0.01 -0.02 0.04 -0.09 8 1 0.15 -0.03 -0.03 -0.01 0.00 0.00 0.10 0.00 0.01 9 1 -0.14 -0.04 -0.01 -0.02 -0.01 0.01 0.15 0.08 -0.01 10 8 0.03 0.01 0.07 0.00 0.00 0.00 -0.02 -0.01 0.00 11 8 0.02 0.01 -0.08 0.00 0.00 -0.01 -0.02 -0.08 0.06 12 8 -0.02 -0.05 -0.01 0.00 -0.01 0.00 0.01 0.03 0.01 13 1 0.00 -0.06 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.03 14 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.03 0.09 0.03 0.00 0.00 0.00 0.01 0.03 0.01 16 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.02 0.02 0.00 17 8 0.04 0.09 -0.08 0.00 0.01 -0.01 -0.02 -0.06 0.06 18 8 -0.01 -0.03 0.04 0.00 0.00 0.00 0.01 0.02 -0.03 19 6 -0.05 -0.07 0.04 0.00 0.00 0.00 0.04 0.05 -0.02 20 1 -0.04 -0.09 0.06 0.00 -0.01 0.00 0.03 0.09 -0.06 21 1 0.03 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.05 0.02 22 1 -0.01 -0.02 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.02 23 6 -0.18 0.01 -0.03 -0.01 0.00 0.00 -0.09 0.00 -0.02 24 6 0.00 0.06 -0.14 -0.03 0.00 0.01 0.00 -0.03 0.01 25 6 -0.04 -0.01 0.06 0.01 -0.01 -0.01 -0.13 0.11 -0.07 26 6 0.24 0.18 -0.08 0.01 0.00 0.00 0.13 -0.06 0.11 27 6 0.01 0.13 0.06 0.00 0.01 0.00 -0.02 0.14 -0.03 28 1 -0.03 -0.23 -0.07 -0.02 -0.01 0.00 -0.15 -0.16 -0.04 29 1 -0.36 0.02 -0.01 0.02 -0.01 -0.01 -0.15 0.08 -0.10 30 1 0.23 0.16 -0.06 0.00 0.01 0.00 0.49 -0.30 0.20 31 1 -0.02 -0.33 0.01 0.01 0.00 -0.01 -0.06 0.25 0.05 32 1 0.01 0.12 -0.15 -0.05 0.00 0.00 0.04 -0.07 0.05 33 8 0.12 -0.09 0.10 0.01 0.00 0.00 0.06 -0.03 0.01 34 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.00 35 8 0.02 -0.01 -0.03 -0.01 0.00 0.01 0.03 -0.05 -0.05 36 1 0.02 -0.03 -0.04 0.01 0.01 -0.01 -0.05 0.19 0.23 37 8 -0.15 -0.14 0.06 0.00 0.00 0.00 0.00 -0.02 -0.01 38 1 0.01 -0.07 -0.01 -0.01 0.00 0.00 -0.27 -0.16 0.09 39 6 -0.02 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 40 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 41 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 6 0.01 0.08 0.06 -0.03 -0.05 -0.03 0.00 -0.01 0.00 43 6 0.05 -0.03 0.03 -0.14 -0.04 -0.01 0.01 0.01 0.00 44 6 -0.04 0.03 0.04 0.11 0.02 -0.02 0.00 -0.01 0.00 45 6 -0.06 -0.06 0.01 -0.02 0.03 -0.02 0.02 0.02 -0.01 46 6 -0.03 -0.04 0.01 0.05 -0.01 -0.02 0.00 0.01 0.00 47 1 0.03 0.19 0.00 -0.01 -0.07 0.00 0.00 -0.01 0.02 48 1 -0.02 0.05 0.05 0.17 0.10 0.06 -0.02 -0.02 -0.01 49 1 0.03 -0.08 0.06 -0.18 0.02 -0.10 0.00 0.06 -0.04 50 1 -0.05 0.01 0.02 0.08 -0.04 -0.04 -0.02 -0.04 0.02 51 1 0.02 0.04 0.01 -0.13 -0.20 -0.02 0.00 0.02 0.00 52 8 -0.02 -0.02 -0.06 0.02 0.03 0.02 0.00 0.00 0.01 53 8 -0.02 -0.01 -0.01 0.11 -0.02 -0.06 -0.01 0.00 -0.01 54 8 0.03 0.00 -0.02 -0.05 -0.01 0.04 0.00 0.00 0.00 55 1 0.05 0.00 -0.03 0.04 -0.03 -0.06 0.01 0.00 -0.01 56 8 0.03 0.03 -0.02 -0.02 -0.01 0.01 -0.01 -0.02 0.01 57 1 -0.01 0.01 -0.01 0.15 0.08 -0.07 -0.03 -0.03 0.05 58 6 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 59 8 0.01 -0.03 0.01 -0.01 0.02 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 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 62 1 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 63 1 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 65 6 0.01 0.01 0.00 0.02 0.05 -0.13 0.01 0.00 0.00 66 6 -0.01 0.01 -0.01 -0.03 0.11 -0.13 0.00 0.01 0.00 67 6 0.02 0.02 0.00 0.10 0.08 0.01 0.00 0.01 0.00 68 6 0.00 0.00 0.02 0.04 -0.17 0.08 0.00 0.00 0.00 69 6 0.00 0.01 0.00 -0.03 0.17 0.14 0.00 0.00 0.00 70 1 0.01 0.01 0.00 0.14 -0.06 -0.05 0.01 0.00 0.00 71 1 0.01 0.03 -0.01 0.01 0.24 -0.05 -0.01 0.02 -0.01 72 1 -0.01 -0.04 0.03 -0.02 -0.28 0.12 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.20 0.21 0.00 0.00 0.00 74 1 0.01 -0.01 0.02 0.05 -0.03 0.01 0.01 -0.01 0.01 75 8 0.00 -0.01 0.00 -0.05 -0.12 0.06 0.00 -0.01 0.00 76 8 0.00 0.00 0.01 -0.04 0.03 0.06 0.00 0.00 0.00 77 1 0.03 -0.03 -0.06 0.18 -0.19 -0.34 0.00 0.00 -0.01 78 8 0.00 -0.01 0.00 0.00 -0.08 0.01 0.00 -0.01 0.00 79 1 0.00 0.02 -0.01 0.04 0.25 -0.11 0.00 0.01 -0.01 80 8 -0.01 0.00 -0.01 -0.06 0.03 -0.06 0.00 0.00 0.00 81 1 0.02 0.01 0.00 0.05 0.01 -0.03 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.03 -0.06 0.00 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 6 0.00 0.00 0.00 0.01 0.05 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 89 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 90 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1123.9118 1126.1224 1134.9734 Red. masses -- 3.9537 3.3426 3.7991 Frc consts -- 2.9425 2.4975 2.8834 IR Inten -- 84.7920 250.7711 164.7953 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 0.06 0.01 0.06 0.00 0.00 0.00 2 6 0.00 -0.03 -0.01 0.03 -0.07 -0.03 0.00 0.00 0.00 3 6 0.02 0.06 0.02 0.03 0.18 0.05 0.00 0.01 0.00 4 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 6 1 0.03 0.10 -0.02 0.06 0.28 -0.06 0.00 0.01 0.00 7 1 0.01 -0.07 0.09 0.03 -0.23 0.27 0.00 -0.01 0.01 8 1 -0.05 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 -0.02 -0.02 -0.09 -0.03 -0.07 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 11 8 0.01 0.01 -0.03 0.02 0.00 -0.07 0.00 0.00 0.00 12 8 -0.01 -0.04 -0.01 -0.03 -0.12 -0.02 0.00 -0.01 0.00 13 1 -0.01 -0.02 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.06 0.03 0.05 0.21 0.10 0.00 0.01 0.01 16 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.01 0.03 -0.03 0.02 0.06 -0.06 0.00 0.00 0.00 18 8 -0.01 -0.01 0.01 -0.01 -0.02 0.03 0.00 0.00 0.00 19 6 -0.02 -0.03 0.01 -0.04 -0.05 0.02 0.00 0.00 0.00 20 1 -0.02 -0.05 0.04 -0.03 -0.10 0.07 0.00 0.00 0.00 21 1 0.02 0.03 -0.01 0.05 0.07 -0.02 0.00 0.00 0.00 22 1 0.01 0.01 0.01 0.03 0.02 0.03 0.00 0.00 0.00 23 6 0.01 0.00 0.00 0.03 0.00 -0.01 0.02 -0.01 0.00 24 6 -0.03 0.00 0.03 -0.02 0.00 0.05 -0.01 0.00 0.01 25 6 0.01 0.00 -0.04 -0.02 -0.01 -0.11 0.01 0.00 0.00 26 6 0.00 -0.05 0.02 0.01 -0.15 0.08 0.01 0.01 -0.01 27 6 -0.03 0.03 0.03 -0.07 0.09 0.08 -0.01 -0.01 0.00 28 1 -0.04 -0.01 0.00 -0.06 -0.03 -0.01 0.00 0.00 0.01 29 1 0.07 -0.02 -0.03 0.12 -0.05 -0.09 -0.01 0.00 0.00 30 1 0.01 -0.02 0.02 0.07 -0.09 0.09 0.00 0.02 -0.01 31 1 0.01 0.11 -0.02 0.02 0.31 -0.03 0.00 -0.01 0.00 32 1 -0.02 -0.03 0.05 0.02 -0.06 0.11 -0.01 0.00 0.01 33 8 0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.01 34 8 0.01 -0.01 -0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 35 8 -0.01 0.01 0.01 -0.03 0.02 0.02 0.00 0.00 0.00 36 1 -0.02 0.03 0.04 -0.07 0.09 0.14 0.01 0.00 -0.02 37 8 0.03 0.02 -0.01 0.08 0.05 -0.04 -0.01 0.00 0.00 38 1 -0.14 -0.07 0.05 -0.39 -0.19 0.15 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 40 8 0.00 0.01 0.00 -0.01 0.01 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 0.00 42 6 -0.04 -0.04 -0.08 0.02 0.04 0.04 -0.03 -0.04 -0.07 43 6 0.07 0.06 -0.01 0.00 -0.03 0.01 0.06 0.00 0.01 44 6 -0.03 -0.02 0.02 -0.01 0.02 0.00 -0.05 0.01 0.06 45 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.04 46 6 0.04 0.03 0.01 -0.03 -0.01 0.02 0.05 0.01 0.02 47 1 -0.05 -0.06 -0.09 0.01 0.05 0.02 -0.06 -0.06 -0.10 48 1 -0.02 0.02 0.06 0.00 0.01 -0.01 -0.08 0.03 0.09 49 1 -0.06 -0.02 -0.03 0.02 0.02 0.01 -0.01 -0.02 -0.03 50 1 0.05 -0.01 0.02 -0.04 0.01 0.02 0.06 0.00 0.02 51 1 0.09 0.05 0.03 -0.01 0.00 0.00 0.11 -0.01 0.07 52 8 0.01 -0.01 0.08 -0.01 0.00 -0.04 0.01 0.02 0.05 53 8 -0.06 0.00 0.02 0.01 0.00 -0.01 -0.03 -0.01 -0.04 54 8 0.02 0.01 -0.02 0.00 0.00 0.00 0.04 0.01 -0.02 55 1 -0.03 0.01 0.05 0.02 0.00 -0.02 0.07 0.00 -0.06 56 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 57 1 0.06 0.03 -0.03 -0.06 -0.03 0.04 0.08 0.04 -0.03 58 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 59 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 60 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 61 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 62 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 63 1 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 64 1 0.01 -0.03 0.02 0.00 0.01 -0.01 0.01 -0.03 0.02 65 6 0.10 -0.02 0.04 -0.02 0.01 -0.01 0.11 0.09 -0.02 66 6 -0.02 0.02 -0.03 0.01 -0.01 0.00 0.01 0.04 0.16 67 6 0.09 0.23 -0.02 -0.02 -0.07 0.01 -0.17 0.10 -0.02 68 6 -0.15 0.09 -0.07 0.05 -0.03 0.03 0.24 0.00 0.07 69 6 -0.04 -0.03 -0.09 0.01 0.01 0.03 -0.10 -0.10 0.01 70 1 0.16 -0.11 0.09 -0.05 0.04 -0.03 0.14 0.25 -0.08 71 1 0.08 0.45 -0.11 -0.03 -0.14 0.03 -0.32 0.19 -0.07 72 1 -0.29 -0.01 -0.05 0.08 0.00 0.02 0.47 0.10 0.08 73 1 0.01 -0.23 -0.13 0.00 0.07 0.04 -0.20 0.13 -0.02 74 1 0.12 -0.16 0.20 -0.03 0.05 -0.06 0.02 -0.07 0.14 75 8 -0.02 -0.03 0.02 0.00 0.01 0.00 -0.03 -0.03 0.02 76 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.04 -0.08 77 1 0.10 -0.10 -0.18 -0.02 0.02 0.05 -0.13 0.14 0.23 78 8 -0.02 -0.20 0.01 0.00 0.06 0.00 0.01 -0.08 0.01 79 1 0.03 0.20 -0.14 -0.01 -0.06 0.04 0.04 0.09 -0.06 80 8 0.08 -0.04 0.08 -0.03 0.01 -0.02 -0.09 0.02 -0.08 81 1 0.03 0.02 0.05 -0.01 0.00 -0.02 0.09 -0.03 -0.03 82 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 -0.04 83 8 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 85 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.02 0.01 0.00 86 1 0.01 -0.03 0.00 0.00 0.01 0.00 -0.04 0.04 0.01 87 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 88 1 0.01 -0.03 0.01 0.00 0.01 0.00 -0.04 0.04 -0.03 89 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 91 1 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 92 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1144.1087 1146.0333 1147.7680 Red. masses -- 2.8658 4.4508 4.5074 Frc consts -- 2.2102 3.4442 3.4985 IR Inten -- 305.8427 229.8368 18.6121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.05 0.07 0.02 0.06 0.00 0.00 0.00 2 6 0.08 -0.03 -0.08 0.01 0.01 0.01 0.01 0.00 -0.01 3 6 0.01 0.21 0.05 0.00 -0.04 0.00 0.00 0.02 0.01 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.01 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.33 -0.04 0.02 -0.06 -0.01 0.00 0.03 -0.01 7 1 0.01 -0.36 0.29 0.03 0.07 0.03 0.00 -0.04 0.04 8 1 0.22 -0.01 0.00 -0.26 0.02 0.02 0.01 0.00 0.00 9 1 0.14 -0.03 -0.12 -0.04 0.05 -0.10 0.02 0.00 -0.02 10 8 -0.02 0.01 0.05 -0.02 -0.01 -0.06 0.00 0.00 0.00 11 8 -0.03 0.00 0.07 0.01 -0.01 -0.03 0.00 0.00 0.01 12 8 -0.03 -0.13 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 13 1 -0.01 -0.05 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 14 8 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.10 0.42 0.19 -0.02 -0.10 -0.04 0.01 0.04 0.02 16 6 -0.01 0.01 -0.02 0.01 -0.01 0.03 0.00 0.00 0.00 17 8 -0.02 -0.06 0.06 0.02 0.06 -0.06 0.00 0.00 0.00 18 8 0.02 0.02 -0.03 -0.02 -0.02 0.03 0.00 0.00 0.00 19 6 0.05 0.06 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 20 1 0.05 0.16 -0.13 -0.05 -0.16 0.12 0.00 0.01 -0.01 21 1 -0.08 -0.13 0.04 0.08 0.13 -0.04 -0.01 -0.01 0.00 22 1 -0.07 -0.07 -0.03 0.07 0.07 0.02 0.00 -0.01 0.00 23 6 0.02 -0.01 0.01 0.25 -0.05 -0.01 0.02 -0.01 0.01 24 6 0.06 -0.03 -0.03 0.15 -0.08 -0.03 -0.01 -0.02 0.02 25 6 -0.03 0.05 0.08 -0.11 0.11 0.10 0.00 0.03 0.02 26 6 -0.02 0.05 -0.03 0.12 0.06 -0.03 0.00 0.02 -0.01 27 6 0.03 -0.06 -0.04 -0.10 -0.03 0.08 0.00 -0.02 0.00 28 1 0.09 0.07 0.01 0.22 -0.02 -0.01 -0.02 0.01 0.01 29 1 -0.09 0.09 0.08 -0.36 0.20 0.07 -0.02 0.04 0.02 30 1 0.00 0.02 -0.03 0.33 0.11 0.03 0.03 0.01 0.00 31 1 -0.05 -0.17 0.08 -0.03 0.04 0.00 -0.01 -0.02 0.01 32 1 0.04 0.02 -0.06 0.11 0.01 -0.09 -0.01 -0.01 0.02 33 8 -0.02 0.01 0.01 -0.17 0.08 -0.03 -0.01 0.01 -0.01 34 8 -0.05 0.01 0.02 -0.09 0.01 0.05 -0.02 0.00 -0.01 35 8 0.03 -0.03 -0.03 0.06 -0.06 -0.08 0.01 -0.01 -0.01 36 1 0.05 -0.03 -0.05 0.06 0.03 -0.02 0.05 0.01 -0.05 37 8 -0.02 -0.01 0.01 -0.04 -0.05 0.02 -0.01 -0.01 0.00 38 1 0.14 0.07 -0.05 -0.28 -0.17 0.10 0.01 0.00 -0.01 39 6 0.00 0.01 -0.01 0.01 -0.04 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.03 0.06 0.01 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.01 -0.04 -0.01 -0.06 -0.07 -0.14 43 6 -0.02 0.02 0.00 -0.01 0.04 -0.01 0.15 -0.03 -0.04 44 6 0.03 -0.01 -0.02 0.04 -0.02 -0.04 -0.17 0.00 0.18 45 6 0.02 0.01 0.01 0.03 0.03 0.01 -0.03 0.01 -0.13 46 6 0.01 0.01 -0.03 0.02 0.02 -0.06 0.10 0.00 0.05 47 1 0.01 -0.03 0.01 0.01 -0.09 0.03 -0.09 -0.11 -0.15 48 1 0.03 -0.03 -0.04 0.03 -0.07 -0.08 -0.31 0.14 0.32 49 1 -0.01 0.00 0.00 0.01 0.02 0.00 0.09 0.03 -0.07 50 1 -0.01 0.00 -0.02 -0.05 0.00 -0.01 0.10 -0.04 0.06 51 1 -0.01 0.02 0.00 -0.01 0.04 0.00 0.18 -0.11 -0.01 52 8 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.03 0.11 53 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.10 -0.03 -0.07 54 8 -0.02 0.00 0.01 -0.02 -0.01 0.02 0.10 0.04 -0.08 55 1 -0.03 0.00 0.02 -0.04 0.00 0.03 0.15 0.00 -0.10 56 8 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.02 -0.01 0.03 57 1 -0.01 -0.01 0.00 -0.02 -0.02 0.02 0.17 0.09 -0.06 58 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.04 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 0.00 0.00 0.00 0.00 -0.01 0.02 61 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 62 1 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.04 -0.01 63 1 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.03 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.04 65 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 66 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.03 0.05 -0.15 67 6 0.00 0.01 0.00 0.00 0.00 0.00 0.06 -0.16 0.05 68 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 0.03 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.02 71 1 0.01 0.03 -0.01 0.01 0.00 0.00 0.09 -0.32 0.11 72 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 73 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.10 0.05 0.13 74 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.04 0.06 -0.28 75 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 0.02 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.07 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 -0.07 78 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.11 0.00 79 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.07 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.03 0.06 -0.03 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.07 0.04 0.00 0.01 0.00 92 1 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1153.2325 1166.6948 1175.7747 Red. masses -- 3.7767 3.9228 2.5593 Frc consts -- 2.9594 3.1460 2.0846 IR Inten -- 101.0200 85.1115 107.6514 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.07 0.00 0.00 0.00 0.03 0.01 0.02 2 6 0.03 0.00 -0.03 -0.01 0.00 0.00 0.09 0.08 -0.08 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 4 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 6 1 0.03 0.04 -0.06 0.00 0.00 0.00 0.05 0.06 -0.12 7 1 0.06 0.00 0.13 0.00 0.01 -0.01 0.07 -0.09 0.22 8 1 -0.34 0.02 0.03 0.00 0.00 0.00 -0.29 0.02 0.04 9 1 -0.06 0.04 -0.09 -0.01 0.00 0.01 0.08 0.11 -0.16 10 8 -0.03 0.00 -0.07 0.00 0.00 0.00 -0.05 -0.01 -0.07 11 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.04 -0.07 0.14 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.01 -0.05 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.03 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 -0.01 -0.05 -0.02 0.00 -0.01 -0.01 0.01 0.06 0.03 16 6 0.02 -0.01 0.04 0.00 0.00 0.00 0.03 0.00 0.06 17 8 0.02 0.07 -0.06 0.00 0.00 0.00 0.01 0.05 -0.01 18 8 -0.02 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.02 0.01 19 6 -0.05 -0.06 -0.01 0.00 0.00 0.00 -0.02 -0.08 -0.06 20 1 -0.07 -0.21 0.18 0.00 -0.01 0.01 -0.20 -0.30 0.33 21 1 0.11 0.18 -0.04 0.01 0.01 0.00 0.05 0.20 0.10 22 1 0.10 0.11 0.02 0.00 0.00 0.00 0.22 0.40 -0.12 23 6 -0.15 0.09 -0.03 -0.03 0.01 -0.01 0.01 -0.04 0.02 24 6 -0.01 -0.10 0.00 0.00 0.01 -0.01 -0.02 0.05 -0.01 25 6 -0.06 0.19 0.13 0.00 -0.01 0.00 0.04 -0.09 -0.06 26 6 -0.16 -0.07 -0.04 -0.02 -0.01 0.00 0.05 0.07 0.02 27 6 0.11 -0.05 0.01 0.01 0.01 0.00 0.01 -0.02 -0.12 28 1 -0.21 0.13 -0.01 -0.01 0.00 -0.01 0.11 -0.03 0.01 29 1 0.15 0.32 0.23 0.05 -0.01 0.01 -0.05 -0.17 -0.11 30 1 -0.03 -0.26 0.00 -0.04 -0.02 -0.01 0.03 -0.03 0.02 31 1 0.01 -0.05 0.16 0.00 -0.01 0.01 -0.09 -0.04 0.05 32 1 0.06 -0.12 0.04 -0.01 0.01 -0.02 -0.06 0.04 -0.02 33 8 0.09 -0.05 0.03 0.02 -0.02 0.01 -0.01 0.01 0.00 34 8 -0.02 0.02 0.00 0.00 -0.01 0.01 0.02 -0.01 0.00 35 8 0.07 -0.08 -0.08 0.00 0.01 0.00 -0.03 0.03 0.04 36 1 0.07 -0.03 -0.03 -0.03 -0.01 0.03 -0.03 0.02 0.02 37 8 0.04 0.05 -0.01 0.01 0.01 0.00 -0.04 -0.02 0.02 38 1 0.21 0.14 -0.09 0.03 0.02 -0.01 0.19 0.09 -0.07 39 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 40 8 0.02 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 41 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 43 6 -0.01 -0.01 0.00 0.11 0.19 0.08 0.00 0.00 0.00 44 6 0.00 0.01 0.01 0.13 -0.03 -0.14 0.00 0.00 0.00 45 6 0.00 0.01 -0.01 0.01 -0.03 0.09 0.00 0.00 0.00 46 6 0.01 0.00 0.00 -0.03 0.04 -0.04 -0.01 0.00 0.01 47 1 0.01 0.01 0.01 -0.01 0.04 -0.05 0.00 0.01 -0.01 48 1 -0.02 0.00 0.00 0.30 -0.15 -0.26 0.00 0.01 0.01 49 1 0.02 0.00 0.01 -0.23 -0.10 -0.01 -0.01 0.00 0.00 50 1 -0.01 -0.02 0.01 -0.05 -0.02 -0.02 0.02 0.01 -0.01 51 1 -0.02 -0.02 -0.01 0.17 0.38 0.18 0.00 0.00 0.00 52 8 0.00 0.00 -0.01 0.00 -0.06 0.04 0.00 0.00 0.00 53 8 0.01 0.00 0.01 -0.11 -0.06 -0.07 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.08 -0.02 0.06 0.00 0.00 0.00 55 1 0.02 0.00 -0.02 -0.18 0.02 0.15 0.00 0.00 0.00 56 8 -0.01 0.00 0.00 0.02 0.01 -0.03 0.00 0.00 0.00 57 1 0.01 0.00 0.00 -0.06 -0.03 0.01 0.00 0.00 0.00 58 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 62 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.16 0.04 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.01 0.03 0.08 -0.11 0.00 0.00 0.00 67 6 0.00 0.01 0.00 0.00 -0.10 0.05 0.00 0.00 0.00 68 6 0.01 0.00 0.00 0.04 0.04 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.07 -0.02 -0.04 0.00 0.00 0.00 70 1 0.01 0.00 0.00 0.21 -0.01 0.03 0.00 0.00 0.00 71 1 -0.01 0.01 -0.01 -0.03 -0.21 0.08 0.00 0.00 0.00 72 1 0.01 0.00 0.00 0.12 0.14 -0.02 0.00 0.00 0.00 73 1 -0.01 0.00 -0.01 -0.09 -0.03 -0.10 0.00 0.00 0.00 74 1 0.00 0.00 0.02 -0.02 -0.03 -0.27 0.00 0.00 -0.01 75 8 0.00 0.00 0.00 -0.09 -0.08 0.06 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.02 0.01 0.06 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 78 8 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 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 -0.06 0.02 -0.03 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 89 6 0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 90 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 0.03 91 1 0.01 -0.07 -0.05 0.00 -0.01 -0.01 -0.01 -0.01 0.02 92 1 -0.03 0.05 0.02 -0.01 0.01 0.00 0.01 -0.08 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1181.4725 1182.3797 1182.7553 Red. masses -- 1.2701 1.3143 1.3353 Frc consts -- 1.0446 1.0826 1.1006 IR Inten -- 0.5051 1.6654 5.9622 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 -0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 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 0.01 -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 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.05 7 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 -0.07 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.15 -0.01 -0.01 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 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 0.00 0.00 0.00 0.00 0.01 0.04 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.07 -0.07 -0.05 20 1 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.24 -0.02 0.18 21 1 0.02 0.01 -0.05 0.00 0.00 -0.01 -0.20 -0.16 0.36 22 1 -0.03 -0.09 0.05 0.00 -0.01 0.01 0.12 0.52 -0.32 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 28 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 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 0.02 0.00 -0.02 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 0.00 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 -0.01 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.02 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 40 8 -0.03 -0.03 0.05 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 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.02 -0.02 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 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 51 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.02 0.01 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 0.00 0.01 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 0.01 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 0.03 0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.02 0.01 62 1 0.03 -0.02 0.02 0.02 -0.02 0.01 0.18 -0.19 0.16 63 1 -0.01 0.04 -0.03 0.00 0.02 -0.02 -0.04 0.29 -0.21 64 1 0.02 0.00 0.00 0.01 0.00 0.00 0.15 -0.01 -0.02 65 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.04 -0.02 0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 75 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.01 0.02 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 0.01 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 0.01 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.01 -0.01 -0.06 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 6 0.00 0.00 0.00 -0.02 0.01 0.13 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.02 0.63 -0.23 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.05 -0.05 -0.28 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.03 -0.65 -0.09 0.00 0.00 0.00 89 6 0.06 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 90 1 -0.14 0.51 0.41 0.00 -0.01 0.00 -0.01 0.04 0.03 91 1 -0.13 -0.12 0.22 0.00 0.00 0.00 -0.01 -0.01 0.02 92 1 -0.01 -0.64 -0.16 0.00 0.01 0.00 0.00 -0.04 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 1182.8270 1184.5266 1199.8441 Red. masses -- 1.2966 4.0995 1.5090 Frc consts -- 1.0688 3.3890 1.2800 IR Inten -- 0.7138 101.5598 25.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.00 0.00 -0.09 -0.01 -0.06 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 6 1 0.01 0.01 -0.03 0.00 0.00 0.01 -0.08 -0.05 0.14 7 1 0.02 0.00 0.04 0.00 -0.01 0.00 -0.08 -0.07 -0.11 8 1 -0.08 0.01 0.01 0.04 0.00 0.00 0.39 -0.01 -0.03 9 1 0.00 0.02 -0.03 0.01 0.00 -0.01 0.05 -0.05 0.10 10 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 11 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 -0.02 -0.01 0.00 0.01 0.01 0.01 0.13 0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.03 0.11 0.04 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.01 0.05 17 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 6 -0.04 0.04 0.03 0.00 0.00 0.00 -0.09 0.01 -0.08 20 1 0.13 0.01 -0.09 0.00 0.01 -0.01 -0.01 -0.41 0.30 21 1 0.11 0.09 -0.19 -0.01 -0.01 0.00 0.27 0.48 -0.23 22 1 -0.06 -0.28 0.17 0.00 0.00 0.00 0.22 0.01 0.18 23 6 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 25 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 26 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 27 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 28 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 29 1 -0.01 -0.02 -0.01 -0.03 0.02 0.00 0.01 0.01 0.01 30 1 0.01 -0.01 0.00 0.03 0.02 0.01 -0.01 0.01 0.00 31 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.02 32 1 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 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 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 37 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 0.03 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 8 0.00 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 -0.01 0.00 0.00 0.01 0.02 0.05 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.15 -0.13 -0.04 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.03 0.02 0.03 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 47 1 -0.01 0.00 0.00 0.04 0.01 0.09 0.00 0.00 0.00 48 1 0.00 0.01 0.01 -0.13 0.00 0.02 0.00 0.00 0.00 49 1 -0.01 -0.01 0.00 0.16 0.07 0.04 0.00 0.00 0.00 50 1 0.01 -0.01 0.00 0.02 0.06 -0.02 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.20 -0.21 -0.11 0.00 0.00 0.00 52 8 0.00 0.00 0.00 -0.01 0.03 -0.07 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.13 0.08 0.16 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.09 0.00 -0.10 0.00 0.00 0.00 56 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 57 1 0.01 0.01 0.00 -0.04 -0.02 0.03 0.00 0.00 0.00 58 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 59 8 0.05 0.02 -0.01 -0.01 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 -0.11 -0.03 0.02 0.02 0.01 0.01 0.00 0.00 0.00 62 1 0.31 -0.33 0.28 -0.04 0.01 -0.03 0.00 0.00 0.00 63 1 -0.08 0.51 -0.37 0.02 -0.08 0.04 0.00 0.00 0.00 64 1 0.26 -0.02 -0.03 -0.05 0.04 -0.03 0.00 0.00 0.00 65 6 0.01 0.00 0.00 0.19 0.02 -0.03 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.04 0.08 -0.10 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.05 0.05 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 0.08 -0.04 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.08 -0.09 -0.17 0.00 0.00 0.00 70 1 0.01 0.00 0.00 0.30 -0.10 0.04 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.06 -0.10 0.08 0.00 0.00 0.00 72 1 0.00 0.01 0.00 0.13 0.20 -0.07 0.00 0.00 0.00 73 1 0.00 0.00 -0.01 -0.10 -0.15 -0.25 0.00 0.00 0.00 74 1 0.00 0.00 -0.01 -0.01 -0.08 -0.29 0.00 0.00 0.00 75 8 0.00 0.00 0.00 -0.10 -0.07 0.06 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.04 0.06 0.11 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 85 6 0.00 0.00 -0.01 0.03 -0.02 -0.05 0.00 0.00 0.00 86 1 0.00 -0.04 0.01 -0.05 -0.21 0.09 0.00 0.00 0.00 87 1 0.00 0.00 0.02 -0.02 -0.12 0.12 0.00 0.00 0.00 88 1 0.00 0.04 0.00 -0.05 0.27 0.01 0.00 0.00 0.00 89 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 91 1 0.02 0.02 -0.03 0.00 0.01 0.01 0.00 0.02 0.01 92 1 0.00 0.08 0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1214.0274 1216.8362 1217.7333 Red. masses -- 1.6713 1.7662 1.5447 Frc consts -- 1.4513 1.5408 1.3496 IR Inten -- 31.3181 57.1479 17.2042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 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 0.03 -0.04 0.00 0.02 -0.01 0.00 -0.01 0.01 7 1 0.01 0.02 0.00 0.00 0.03 -0.02 0.00 -0.02 0.01 8 1 -0.01 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 9 1 -0.02 -0.01 0.02 -0.03 0.00 0.03 0.01 0.00 -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 -0.01 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 -0.05 -0.02 -0.01 -0.04 -0.02 0.00 0.02 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 -0.01 -0.01 -0.05 -0.02 0.01 0.02 0.01 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 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 -0.02 -0.05 0.02 -0.01 0.02 -0.01 0.00 24 6 0.09 0.02 -0.01 0.13 0.04 -0.02 -0.06 -0.02 0.01 25 6 0.00 -0.03 -0.01 0.00 -0.04 -0.01 0.00 0.02 0.01 26 6 -0.01 -0.02 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 27 6 0.00 0.01 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 28 1 0.05 -0.17 -0.05 0.07 0.10 -0.01 -0.04 -0.03 0.01 29 1 -0.06 -0.07 -0.04 -0.05 -0.08 -0.04 0.03 0.04 0.02 30 1 -0.09 -0.01 -0.01 -0.15 -0.03 -0.01 0.07 0.01 0.01 31 1 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.01 32 1 0.08 0.05 -0.03 0.12 0.07 -0.04 -0.06 -0.04 0.02 33 8 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.00 0.01 -0.01 34 8 -0.07 0.01 0.01 -0.09 0.01 0.02 0.05 0.00 -0.01 35 8 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 36 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 37 8 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 38 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.05 0.07 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 40 8 -0.06 -0.03 -0.05 0.03 0.00 0.02 -0.01 0.00 -0.01 41 8 0.03 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 42 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 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 0.00 0.01 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 46 6 0.02 -0.01 -0.01 0.02 -0.02 -0.02 -0.01 0.01 0.01 47 1 0.01 -0.02 0.00 0.02 -0.05 0.03 -0.01 0.02 -0.02 48 1 -0.04 -0.02 -0.01 -0.06 -0.05 -0.03 0.02 0.01 0.00 49 1 0.01 0.02 -0.01 0.03 0.03 0.00 -0.01 -0.02 0.01 50 1 0.03 0.02 -0.03 0.05 0.05 -0.04 -0.02 -0.01 0.02 51 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 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 0.02 0.00 -0.02 0.03 0.00 -0.04 -0.01 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 -0.03 -0.02 0.02 0.01 0.01 -0.01 58 6 -0.01 0.02 0.00 -0.01 0.04 0.00 0.01 -0.01 0.00 59 8 0.00 0.00 0.01 0.00 0.02 0.04 0.00 -0.01 -0.02 60 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 61 6 0.00 -0.01 -0.01 0.00 -0.04 -0.06 0.00 0.02 0.03 62 1 0.01 0.04 0.00 0.00 0.24 0.00 0.00 -0.12 0.00 63 1 -0.02 0.04 0.01 -0.08 0.17 0.08 0.04 -0.08 -0.04 64 1 0.03 -0.06 0.05 0.11 -0.27 0.21 -0.05 0.13 -0.10 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 66 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 67 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.01 -0.01 68 6 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.01 69 6 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 0.02 -0.01 70 1 0.00 -0.01 0.01 0.00 -0.05 0.03 0.02 0.08 -0.02 71 1 0.05 0.01 0.00 0.29 0.07 0.02 0.14 0.05 0.00 72 1 0.03 0.00 0.01 0.18 -0.03 0.06 0.13 0.01 0.03 73 1 0.01 -0.01 0.00 0.06 -0.08 0.02 0.03 -0.05 0.02 74 1 -0.02 0.01 -0.04 -0.13 0.05 -0.27 -0.06 0.02 -0.13 75 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 76 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 77 1 -0.02 0.03 0.04 -0.13 0.17 0.28 -0.06 0.08 0.13 78 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 79 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.03 -0.01 80 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 81 1 0.03 -0.01 0.01 0.16 -0.08 0.06 0.09 -0.04 0.03 82 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.05 0.00 83 8 0.00 0.00 0.00 0.03 0.00 0.00 0.08 0.02 0.01 84 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 85 6 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.13 0.00 -0.02 86 1 0.00 0.00 0.00 0.09 -0.08 0.00 0.30 -0.27 -0.02 87 1 0.00 0.00 0.00 -0.01 0.19 -0.02 -0.02 0.64 -0.07 88 1 0.00 0.00 0.00 0.08 -0.07 0.05 0.27 -0.25 0.17 89 6 0.12 0.00 0.07 -0.05 0.01 -0.03 0.02 0.00 0.01 90 1 -0.24 0.33 -0.10 0.11 -0.15 0.04 -0.04 0.05 -0.01 91 1 0.08 -0.63 -0.30 -0.03 0.26 0.12 0.01 -0.09 -0.04 92 1 -0.34 0.24 0.07 0.15 -0.10 -0.03 -0.05 0.04 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1218.9190 1219.0949 1241.8922 Red. masses -- 1.3353 1.8097 1.1846 Frc consts -- 1.1689 1.5846 1.0764 IR Inten -- 50.3810 58.3845 47.2529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.10 -0.39 -0.01 7 1 0.00 0.01 0.00 0.01 0.03 -0.02 -0.07 -0.43 0.36 8 1 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.07 -0.01 0.01 9 1 -0.01 0.00 0.01 -0.03 -0.01 0.03 -0.04 0.01 0.01 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 -0.01 0.00 0.01 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 13 1 0.00 -0.01 0.00 -0.01 -0.05 -0.02 0.02 0.30 0.10 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 15 1 0.00 -0.01 0.00 -0.01 -0.05 -0.02 0.13 0.56 0.24 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 -0.01 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 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 23 6 -0.01 0.00 0.00 -0.04 0.01 -0.01 -0.01 0.01 0.00 24 6 0.02 0.01 0.00 0.14 0.04 -0.02 0.01 0.01 0.00 25 6 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.00 -0.01 -0.04 0.02 0.00 0.00 0.00 27 6 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 28 1 0.01 0.01 0.00 0.08 0.06 -0.02 -0.01 -0.01 -0.01 29 1 -0.01 -0.01 -0.01 -0.07 -0.09 -0.05 -0.01 -0.01 -0.01 30 1 -0.02 0.00 0.00 -0.16 -0.02 -0.01 -0.02 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.02 0.03 -0.02 32 1 0.02 0.01 0.00 0.13 0.07 -0.04 0.01 0.01 0.00 33 8 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 -0.01 0.01 34 8 -0.02 0.00 0.00 -0.10 0.01 0.02 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 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 0.02 -0.01 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 43 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 47 1 -0.02 0.03 -0.06 -0.01 0.02 -0.04 0.00 0.00 0.00 48 1 0.00 0.01 0.01 -0.04 0.00 0.01 -0.01 -0.01 -0.01 49 1 -0.01 -0.01 -0.01 0.00 0.03 -0.02 0.00 0.01 0.00 50 1 -0.01 -0.02 0.01 0.03 -0.01 -0.02 0.01 0.01 -0.01 51 1 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 53 8 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.01 0.02 0.00 -0.02 0.01 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 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 58 6 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 59 8 0.00 -0.04 -0.06 0.00 -0.03 -0.05 0.00 0.00 0.00 60 8 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 61 6 0.00 0.06 0.08 0.00 0.05 0.07 0.00 0.00 0.00 62 1 0.01 -0.35 0.01 0.02 -0.31 0.02 0.00 0.00 0.00 63 1 0.10 -0.23 -0.11 0.09 -0.20 -0.10 0.00 0.00 0.00 64 1 -0.13 0.36 -0.27 -0.11 0.30 -0.23 0.00 0.00 0.00 65 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 66 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 67 6 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 0.00 0.00 68 6 -0.03 -0.02 0.02 0.03 0.02 -0.02 0.00 0.00 0.00 69 6 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 70 1 -0.03 -0.13 0.05 0.03 0.12 -0.05 0.00 0.00 0.00 71 1 0.31 0.06 0.02 -0.30 -0.06 -0.02 0.00 0.01 0.00 72 1 0.16 -0.06 0.08 -0.15 0.05 -0.07 0.01 0.00 0.00 73 1 0.06 -0.07 0.02 -0.05 0.07 -0.02 0.00 0.00 0.00 74 1 -0.15 0.06 -0.29 0.14 -0.05 0.28 0.00 0.00 0.00 75 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 76 8 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 77 1 -0.15 0.19 0.31 0.14 -0.18 -0.30 0.00 0.00 0.00 78 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 79 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 80 8 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 81 1 0.16 -0.07 0.06 -0.16 0.07 -0.05 0.00 0.00 0.00 82 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 83 8 -0.03 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 84 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 85 6 0.05 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 86 1 -0.10 0.09 0.01 0.09 -0.08 -0.01 0.00 0.00 0.00 87 1 0.01 -0.22 0.03 0.00 0.20 -0.02 0.00 0.00 0.00 88 1 -0.09 0.09 -0.06 0.08 -0.08 0.05 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.05 -0.07 0.02 0.00 0.01 0.01 91 1 0.00 0.01 0.01 -0.02 0.13 0.06 0.00 0.00 0.00 92 1 0.01 -0.01 0.00 0.07 -0.06 -0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1245.6853 1251.1130 1254.1008 Red. masses -- 1.2986 1.1567 1.2532 Frc consts -- 1.1872 1.0667 1.1613 IR Inten -- 8.2628 19.1511 69.8665 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 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.02 0.00 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 -0.01 0.01 0.01 0.06 0.03 -0.13 0.00 -0.01 0.00 7 1 0.00 0.01 -0.01 0.04 0.00 0.06 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.10 -0.04 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 -0.01 -0.01 0.01 0.03 0.01 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 0.01 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 -0.02 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 28 1 -0.01 0.00 0.00 0.01 -0.02 0.00 0.01 0.02 0.00 29 1 0.01 0.01 0.00 -0.18 0.03 -0.03 0.03 -0.02 0.00 30 1 0.01 -0.01 0.00 -0.10 0.07 0.00 -0.01 0.01 -0.01 31 1 0.00 0.00 0.00 0.02 0.02 -0.04 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.05 0.01 0.01 -0.01 0.00 -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 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 1 -0.01 0.00 0.01 0.07 -0.05 -0.13 -0.01 0.03 0.02 37 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 38 1 0.01 0.01 0.00 -0.10 -0.05 0.04 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 0.00 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 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 0.01 0.02 43 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.04 44 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.01 45 6 -0.01 0.00 0.01 0.03 0.00 -0.03 0.03 0.00 -0.02 46 6 0.00 -0.02 0.01 -0.02 0.02 0.03 0.01 0.05 -0.05 47 1 -0.01 0.01 -0.03 -0.01 -0.09 0.05 0.03 -0.02 0.09 48 1 -0.12 -0.14 -0.11 0.09 0.02 0.00 0.33 0.43 0.36 49 1 0.05 0.00 0.04 0.13 -0.47 0.25 -0.18 0.20 -0.23 50 1 0.02 0.12 -0.03 -0.16 -0.14 0.15 0.00 -0.34 0.05 51 1 -0.02 0.03 -0.04 0.00 0.03 0.00 0.06 -0.09 0.09 52 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 53 8 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 55 1 0.09 -0.01 -0.10 -0.07 0.01 0.07 -0.29 0.02 0.33 56 8 0.01 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 0.01 57 1 -0.05 -0.03 0.03 0.53 0.30 -0.27 -0.05 -0.04 0.02 58 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.01 -0.05 0.00 59 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.02 0.05 -0.01 63 1 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.03 0.01 64 1 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 65 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 66 6 0.03 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 67 6 -0.04 -0.10 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 68 6 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 69 6 0.01 0.06 -0.05 0.00 0.01 -0.01 0.00 0.01 -0.02 70 1 -0.06 -0.25 0.11 -0.01 -0.01 0.01 -0.04 -0.02 0.01 71 1 -0.09 0.33 -0.14 -0.01 0.04 -0.02 -0.01 0.11 -0.05 72 1 0.45 0.22 -0.01 0.05 0.02 0.00 0.16 0.05 0.02 73 1 0.15 -0.24 0.01 0.01 -0.04 -0.02 0.02 -0.07 -0.05 74 1 0.09 0.06 0.17 0.01 0.01 0.01 0.01 0.02 0.03 75 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.09 -0.10 -0.19 0.01 -0.01 -0.01 0.02 -0.02 -0.03 78 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 79 1 0.02 0.45 -0.14 0.00 0.05 -0.01 0.01 0.15 -0.05 80 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.12 -0.05 0.04 0.00 -0.01 0.00 0.04 -0.02 0.01 82 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.02 -0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 84 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 87 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1255.7168 1271.2757 1276.3597 Red. masses -- 1.3398 1.6093 1.3696 Frc consts -- 1.2447 1.5324 1.3146 IR Inten -- 70.8955 103.3617 117.2590 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.04 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 0.00 3 6 0.01 0.06 -0.03 -0.01 -0.01 0.01 0.00 -0.02 0.01 4 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.26 -0.18 0.56 0.04 0.00 -0.07 0.08 0.04 -0.16 7 1 -0.19 -0.05 -0.21 0.03 0.02 0.02 0.05 0.03 0.05 8 1 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.09 -0.01 0.03 -0.02 0.01 0.00 -0.01 0.01 -0.02 10 8 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 11 8 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 12 8 0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 0.01 0.01 13 1 0.03 0.45 0.17 0.00 -0.06 -0.02 0.00 -0.11 -0.04 14 8 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.11 -0.05 0.00 0.00 0.00 0.01 0.03 0.01 16 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 18 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.01 0.08 -0.07 0.00 -0.01 0.01 0.00 -0.02 0.02 21 1 -0.02 -0.06 0.01 0.00 0.01 0.00 0.00 0.01 0.00 22 1 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 23 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.01 0.00 -0.02 -0.01 24 6 0.02 0.01 0.00 -0.02 0.00 -0.02 0.03 0.02 0.01 25 6 0.00 -0.01 -0.02 0.02 0.01 0.03 -0.05 -0.03 -0.02 26 6 0.01 -0.01 0.00 0.00 0.00 0.03 0.00 0.02 -0.05 27 6 0.00 0.01 0.00 0.04 0.00 -0.02 0.01 0.01 0.03 28 1 0.04 0.17 0.02 0.06 0.67 0.08 -0.02 0.18 0.03 29 1 0.01 -0.04 -0.03 -0.23 0.07 0.00 0.48 -0.08 0.07 30 1 0.05 -0.19 0.02 -0.16 0.37 -0.02 0.22 -0.05 0.01 31 1 -0.03 -0.01 0.05 0.10 0.19 -0.08 -0.03 -0.06 0.07 32 1 0.03 0.00 0.01 -0.03 0.01 -0.02 0.06 -0.03 0.05 33 8 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 35 8 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 36 1 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.06 0.16 0.18 37 8 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.02 38 1 0.17 0.09 -0.06 -0.30 -0.17 0.12 0.11 0.06 -0.05 39 6 0.04 -0.04 -0.01 0.11 -0.07 -0.04 0.04 -0.04 -0.01 40 8 -0.04 0.02 -0.01 -0.08 0.06 -0.01 -0.03 0.03 0.00 41 8 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.01 0.01 42 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.03 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 45 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.02 0.01 46 6 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.07 -0.03 47 1 0.00 -0.03 0.01 0.00 0.05 -0.03 0.01 -0.16 0.13 48 1 0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.23 -0.07 -0.05 49 1 0.04 -0.15 0.08 -0.01 0.07 -0.03 -0.16 -0.20 0.02 50 1 -0.05 -0.05 0.04 0.02 0.05 -0.03 -0.08 -0.41 0.14 51 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.07 -0.03 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.02 55 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.21 -0.02 -0.24 56 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 57 1 0.16 0.09 -0.08 -0.08 -0.04 0.03 0.02 0.01 0.01 58 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.06 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 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 0.01 -0.01 0.00 62 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 0.03 -0.01 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 64 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.02 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 -0.04 0.02 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 72 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 73 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 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 0.01 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 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 82 6 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.01 0.00 89 6 0.01 -0.02 0.00 0.03 -0.04 0.00 0.01 -0.02 0.00 90 1 -0.05 0.06 0.01 -0.09 0.10 -0.01 -0.04 0.04 0.00 91 1 0.01 -0.03 -0.01 0.03 -0.04 -0.01 0.01 0.00 0.00 92 1 -0.04 0.06 0.01 -0.10 0.11 0.01 -0.04 0.04 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1279.3741 1286.8946 1287.5202 Red. masses -- 1.5500 1.4668 1.3490 Frc consts -- 1.4948 1.4312 1.3176 IR Inten -- 73.3082 8.0931 166.6005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 4 6 0.01 0.01 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 0.09 0.06 -0.19 -0.04 -0.02 0.08 -0.04 -0.03 0.09 7 1 0.07 0.04 0.06 -0.04 -0.02 -0.03 -0.04 -0.03 -0.03 8 1 0.02 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.01 9 1 -0.02 0.01 -0.03 0.02 0.00 0.01 0.03 -0.01 0.02 10 8 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 11 8 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 12 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 13 1 0.00 -0.14 -0.05 0.00 0.06 0.02 0.00 0.08 0.03 14 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.05 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.01 0.00 0.01 -0.01 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 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 24 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.00 0.02 25 6 -0.04 -0.02 -0.03 -0.02 -0.01 0.00 -0.04 -0.02 -0.01 26 6 0.01 0.00 -0.03 -0.02 0.03 -0.02 -0.03 0.05 -0.03 27 6 -0.01 0.02 0.04 0.02 -0.02 -0.03 0.03 -0.02 -0.03 28 1 -0.04 0.20 0.03 0.03 -0.02 -0.01 0.04 -0.01 -0.01 29 1 0.29 -0.01 0.05 0.28 -0.01 0.07 0.46 -0.02 0.11 30 1 0.20 -0.25 0.02 0.08 0.32 -0.01 0.16 0.44 0.00 31 1 -0.05 -0.06 0.10 0.04 0.00 -0.06 0.05 -0.01 -0.06 32 1 0.07 0.00 0.05 0.03 0.00 0.02 0.06 0.00 0.04 33 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 0.07 0.09 -0.03 0.07 0.09 -0.05 0.12 0.15 37 8 -0.02 0.00 0.01 0.01 -0.02 0.01 0.02 -0.02 0.01 38 1 0.26 0.14 -0.10 -0.24 -0.14 0.09 -0.32 -0.18 0.11 39 6 0.06 -0.06 -0.01 -0.02 0.03 0.00 -0.03 0.04 0.00 40 8 -0.04 0.04 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 41 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 42 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 43 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 44 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 46 6 -0.03 -0.07 0.04 0.00 0.00 0.00 -0.01 -0.02 0.01 47 1 -0.01 0.07 -0.09 0.00 -0.03 0.01 0.00 0.01 -0.03 48 1 0.25 0.06 0.04 -0.04 -0.04 -0.03 0.13 0.03 0.02 49 1 0.22 0.03 0.08 0.01 -0.05 0.03 0.10 -0.01 0.04 50 1 0.02 0.38 -0.09 0.00 0.00 0.00 0.00 0.12 -0.02 51 1 0.01 -0.08 0.02 -0.02 0.00 -0.02 0.01 -0.02 0.01 52 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 55 1 -0.23 0.02 0.26 0.03 -0.01 -0.03 -0.11 0.01 0.12 56 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 0.15 0.09 -0.08 0.02 0.01 0.00 0.08 0.05 -0.03 58 6 -0.02 0.09 0.01 -0.01 0.02 0.00 -0.01 0.03 0.00 59 8 0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 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 0.01 -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 -0.02 0.00 63 1 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 64 1 0.02 -0.02 0.03 0.00 0.00 0.00 0.01 -0.01 0.01 65 6 0.01 0.00 0.00 0.03 -0.03 0.00 -0.02 0.02 0.00 66 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 67 6 0.00 -0.01 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.01 68 6 -0.01 0.00 0.00 -0.07 -0.02 0.01 0.04 0.02 -0.01 69 6 0.00 0.00 0.01 0.03 -0.01 0.03 -0.02 0.01 -0.01 70 1 -0.01 0.10 -0.05 -0.05 0.48 -0.22 0.03 -0.28 0.13 71 1 0.02 0.02 0.00 0.20 0.15 -0.03 -0.12 -0.09 0.02 72 1 0.00 0.02 -0.01 0.05 0.15 -0.04 -0.03 -0.09 0.02 73 1 -0.04 0.06 -0.04 -0.19 0.37 -0.13 0.11 -0.22 0.07 74 1 0.01 -0.01 0.01 0.03 -0.03 0.01 -0.02 0.01 0.00 75 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 -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 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 79 1 0.00 0.03 -0.01 0.01 0.16 -0.05 -0.01 -0.10 0.03 80 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 81 1 0.03 -0.01 0.01 0.12 -0.04 0.05 -0.06 0.03 -0.03 82 6 0.02 -0.02 0.00 0.07 -0.09 -0.01 -0.04 0.05 0.01 83 8 -0.01 0.01 0.00 -0.06 0.05 -0.01 0.03 -0.03 0.01 84 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 85 6 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 86 1 -0.01 0.02 -0.01 -0.05 0.07 -0.02 0.03 -0.04 0.01 87 1 0.00 0.01 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 88 1 -0.01 0.02 0.00 -0.06 0.06 -0.01 0.03 -0.03 0.01 89 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 90 1 -0.05 0.06 0.00 0.02 -0.02 0.00 0.02 -0.03 0.00 91 1 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 92 1 -0.05 0.06 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1298.9462 1307.9388 1314.7813 Red. masses -- 2.5183 1.4826 2.2791 Frc consts -- 2.5035 1.4943 2.3212 IR Inten -- 163.9085 30.6976 245.0682 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 -0.02 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 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 0.07 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.04 0.00 -0.01 0.02 0.00 0.00 9 1 -0.01 0.00 0.00 0.02 0.03 -0.14 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.02 -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 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 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 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.04 0.04 -0.03 0.00 0.00 0.00 24 6 -0.03 0.00 -0.01 0.02 0.02 -0.02 0.00 0.00 0.00 25 6 0.02 0.01 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 0.00 0.04 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.02 -0.16 0.04 0.00 0.00 0.00 28 1 -0.01 0.02 0.00 0.02 0.14 -0.03 0.01 0.01 0.00 29 1 -0.12 0.02 -0.01 -0.16 -0.23 -0.16 0.01 0.00 0.00 30 1 -0.06 0.01 0.00 0.39 -0.01 0.10 0.01 -0.01 0.00 31 1 0.01 0.04 -0.01 0.19 0.75 -0.09 0.00 0.00 0.00 32 1 -0.08 0.01 -0.04 0.00 -0.06 0.01 0.01 0.00 0.00 33 8 0.01 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 34 8 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 36 1 0.01 -0.04 -0.03 -0.02 0.06 0.08 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 0.13 0.08 -0.05 0.01 0.00 0.00 39 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.02 -0.02 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 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 44 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 46 6 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.15 -0.53 0.50 0.01 0.02 0.01 0.02 0.03 0.02 48 1 -0.01 0.04 0.03 0.01 0.00 0.00 0.05 0.03 0.02 49 1 -0.10 -0.06 -0.03 0.01 -0.02 0.01 0.03 0.01 0.00 50 1 0.03 -0.39 0.06 0.01 0.00 0.00 -0.01 -0.01 0.01 51 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.02 0.00 0.02 52 8 0.00 0.01 -0.05 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 -0.02 0.00 -0.01 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.06 -0.01 -0.06 -0.01 0.00 0.01 -0.03 0.01 0.03 56 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.03 -0.02 0.01 0.02 0.01 0.00 0.01 0.00 0.00 58 6 -0.12 0.28 0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.03 -0.12 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.07 -0.18 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.05 -0.08 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 -0.03 66 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 67 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 68 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.07 -0.01 0.03 69 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.10 -0.10 0.05 70 1 0.01 -0.03 0.01 0.00 0.00 0.00 -0.04 -0.17 0.03 71 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.20 0.19 -0.07 72 1 0.00 -0.04 0.00 0.00 0.00 0.00 -0.10 0.25 -0.09 73 1 0.00 0.02 0.03 0.00 0.00 0.00 -0.34 0.56 -0.33 74 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 -0.13 -0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 77 1 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.02 0.03 0.05 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 79 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 0.22 -0.07 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 81 1 0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 82 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.15 0.18 -0.03 83 8 0.01 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 86 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.10 -0.14 0.05 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.10 0.01 88 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.10 -0.14 0.01 89 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 1321.6764 1327.0810 1330.6657 Red. masses -- 2.5676 1.3299 1.2882 Frc consts -- 2.6425 1.3799 1.3439 IR Inten -- 371.3670 41.2444 9.8938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.07 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.10 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.65 -0.01 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 9 1 -0.23 0.07 -0.05 -0.01 0.00 0.00 0.01 0.00 -0.01 10 8 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.24 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.16 -0.02 0.19 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.06 0.05 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 0.33 -0.33 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.04 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.14 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.02 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 0.00 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 28 1 0.10 0.06 0.00 0.01 0.01 0.00 -0.05 -0.03 0.00 29 1 0.03 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 30 1 0.01 0.01 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 31 1 -0.01 -0.02 0.02 0.00 0.00 0.01 0.01 -0.01 -0.02 32 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 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 -0.02 -0.01 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.02 0.00 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 0.00 0.00 0.00 0.01 0.01 0.01 -0.08 -0.05 -0.05 43 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.03 45 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 -0.02 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.05 0.02 47 1 0.01 0.01 0.00 -0.06 -0.02 -0.08 0.48 0.36 0.56 48 1 0.02 0.00 -0.01 0.03 0.04 0.03 0.23 -0.16 -0.20 49 1 0.01 0.01 0.00 -0.01 0.01 -0.01 0.18 0.05 0.06 50 1 0.01 -0.01 0.00 0.05 0.01 -0.04 -0.24 0.07 0.18 51 1 -0.01 0.00 -0.01 0.09 0.09 0.11 0.03 -0.09 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 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 0.01 0.00 -0.01 0.00 55 1 0.00 0.00 0.00 0.03 0.00 -0.04 -0.05 0.01 0.05 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 57 1 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.06 -0.04 0.03 58 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 62 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 64 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.02 65 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.05 -0.01 -0.04 0.01 0.00 -0.01 67 6 0.00 0.00 0.00 -0.08 0.03 0.04 -0.01 0.01 0.01 68 6 0.01 0.00 0.00 -0.03 0.05 -0.07 0.00 0.00 0.00 69 6 0.00 0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 70 1 0.01 0.00 0.00 0.00 -0.08 0.03 0.01 0.01 0.00 71 1 -0.03 0.00 -0.01 0.33 -0.20 0.18 0.06 -0.04 0.04 72 1 -0.01 0.00 0.00 0.34 -0.27 0.16 0.06 0.00 0.01 73 1 0.02 -0.04 0.00 0.00 0.18 0.21 0.01 0.00 0.01 74 1 -0.01 0.01 -0.01 0.19 -0.15 0.21 0.03 -0.03 0.04 75 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 77 1 -0.01 0.01 0.02 0.12 -0.16 -0.26 0.02 -0.02 -0.04 78 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 -0.17 0.05 0.00 -0.04 0.01 80 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 81 1 -0.03 0.01 -0.01 0.38 -0.17 0.15 0.04 0.00 0.01 82 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 91 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 1339.3525 1339.7434 1344.6702 Red. masses -- 1.7615 1.3751 1.2664 Frc consts -- 1.8618 1.4542 1.3491 IR Inten -- 94.1122 5.2527 20.3837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 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 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 -0.03 0.12 0.00 0.00 0.00 -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 0.00 -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 0.00 -0.05 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 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 0.00 0.00 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 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.05 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.01 26 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.74 0.43 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 29 1 -0.01 -0.04 -0.03 -0.01 -0.01 0.00 -0.02 -0.05 -0.02 30 1 0.12 -0.14 0.02 -0.01 0.00 0.00 -0.03 -0.01 -0.01 31 1 -0.12 -0.03 0.25 0.00 0.00 -0.01 0.00 0.00 0.01 32 1 -0.07 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.02 33 8 -0.01 0.03 -0.05 0.00 0.00 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 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.02 37 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.07 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.07 0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.05 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.02 0.05 0.00 43 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 -0.03 44 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 0.03 45 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.09 -0.01 -0.06 46 6 0.00 0.00 0.01 0.01 0.00 0.00 0.03 0.00 0.00 47 1 0.05 0.03 0.06 -0.09 -0.08 -0.10 -0.21 -0.34 -0.12 48 1 0.02 -0.02 -0.02 0.03 -0.03 -0.03 0.55 -0.17 -0.27 49 1 0.00 0.00 0.00 0.04 0.01 0.01 0.39 0.15 0.11 50 1 0.00 0.01 0.01 0.00 -0.08 0.02 0.07 -0.26 0.04 51 1 0.00 -0.01 0.00 -0.14 -0.05 -0.17 -0.11 0.22 -0.14 52 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 53 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 55 1 0.00 0.00 0.00 -0.05 0.00 0.06 -0.02 0.00 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 57 1 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.13 -0.07 0.06 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 65 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.01 67 6 0.00 0.00 0.00 -0.06 0.09 0.03 0.01 -0.01 0.00 68 6 0.00 -0.01 0.00 0.00 -0.10 0.04 0.00 0.02 -0.01 69 6 0.00 0.00 0.00 0.02 0.06 -0.01 0.00 -0.01 0.01 70 1 0.00 0.01 0.00 0.09 0.05 -0.02 -0.01 0.01 -0.01 71 1 0.01 -0.01 0.01 0.21 -0.26 0.20 -0.04 0.04 -0.03 72 1 0.01 0.03 -0.01 0.18 0.48 -0.18 -0.05 -0.08 0.02 73 1 0.00 -0.01 -0.01 -0.01 -0.23 -0.32 0.00 0.03 0.05 74 1 0.01 -0.01 0.01 0.15 -0.32 0.15 -0.03 0.06 -0.02 75 8 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.03 -0.04 -0.07 -0.01 0.01 0.01 78 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 -0.03 -0.25 0.08 0.00 0.04 -0.01 80 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 81 1 -0.01 0.01 -0.01 -0.16 0.06 -0.06 0.03 -0.02 0.02 82 6 0.00 0.00 0.00 -0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 -0.01 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 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.06 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1348.5271 1353.9795 1364.9893 Red. masses -- 1.5500 1.3035 1.2606 Frc consts -- 1.6607 1.4079 1.3838 IR Inten -- 20.4104 6.0897 46.7127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.15 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.05 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.02 -0.06 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 4 6 -0.04 -0.02 -0.06 0.00 0.00 0.00 0.01 0.03 -0.01 5 6 -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.03 -0.26 0.16 0.00 0.00 0.00 -0.07 -0.08 0.11 7 1 0.33 0.18 0.27 0.00 0.00 0.00 -0.15 -0.25 0.04 8 1 0.53 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.01 9 1 -0.48 0.17 -0.22 0.00 0.00 0.00 -0.28 -0.13 0.47 10 8 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 11 8 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.03 -0.02 12 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.25 -0.09 14 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.03 -0.09 -0.04 16 6 -0.05 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.11 0.10 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 -0.06 -0.03 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.04 -0.05 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 0.00 24 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 27 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 28 1 -0.05 -0.06 0.00 0.00 0.00 0.00 -0.22 -0.03 0.03 29 1 0.04 0.03 0.02 0.00 -0.01 0.00 -0.14 -0.20 -0.14 30 1 -0.03 0.03 -0.01 -0.01 0.00 0.00 0.35 0.04 0.09 31 1 0.02 -0.01 -0.05 0.00 0.00 0.00 -0.22 -0.06 0.35 32 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.05 0.07 -0.08 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 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 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 38 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.11 -0.06 0.05 39 6 0.01 -0.01 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 -0.01 0.01 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 -0.01 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.00 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 0.00 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 0.00 0.00 -0.02 0.04 -0.05 0.01 0.01 0.01 48 1 -0.01 0.00 0.01 -0.08 -0.03 0.01 -0.01 -0.01 0.00 49 1 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.00 -0.06 -0.03 0.04 0.01 0.00 -0.01 51 1 0.01 -0.01 0.01 -0.15 -0.08 -0.19 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 -0.01 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 -0.07 0.01 0.08 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 0.01 0.00 0.00 -0.02 -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 -0.11 -0.02 -0.04 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.06 -0.02 0.03 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.81 0.19 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.05 -0.20 0.09 0.00 0.00 0.00 73 1 0.00 0.01 0.00 0.00 -0.17 -0.22 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.02 0.21 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.02 -0.02 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 0.05 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.08 -0.04 0.03 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 91 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 92 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 93 19 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 -- 1367.3823 1375.6016 1376.2769 Red. masses -- 1.2737 1.4867 1.3735 Frc consts -- 1.4032 1.6575 1.5329 IR Inten -- 57.6612 10.9315 6.5631 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 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.03 0.01 0.03 3 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 4 6 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.04 -0.05 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 6 1 0.00 0.01 0.00 -0.01 0.11 -0.02 -0.02 0.20 -0.02 7 1 0.00 0.01 0.00 0.14 0.20 0.02 0.26 0.37 0.04 8 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 9 1 0.01 0.00 -0.01 0.09 0.02 -0.09 0.15 0.03 -0.13 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 -0.01 -0.01 0.00 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 13 1 0.00 0.01 0.00 0.01 0.13 0.04 0.01 0.23 0.08 14 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 15 1 0.00 0.00 0.00 0.03 0.10 0.04 0.05 0.19 0.08 16 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -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 0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 25 6 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.05 0.04 0.01 26 6 -0.01 0.00 0.00 -0.04 0.01 0.00 -0.08 0.03 0.00 27 6 0.00 0.00 0.00 0.02 0.01 0.00 0.04 0.02 -0.01 28 1 0.00 -0.01 0.00 0.02 -0.03 0.00 0.03 -0.04 0.00 29 1 0.00 0.04 0.01 -0.05 -0.14 -0.08 -0.10 -0.36 -0.20 30 1 0.04 0.00 0.01 0.13 -0.05 0.04 0.21 -0.09 0.07 31 1 0.00 -0.01 0.00 -0.05 -0.11 0.07 -0.09 -0.21 0.14 32 1 0.00 0.00 0.00 -0.07 0.12 -0.11 -0.08 0.12 -0.12 33 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 34 8 0.00 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 36 1 0.01 -0.02 -0.03 -0.01 0.02 0.03 -0.01 0.03 0.04 37 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 38 1 0.00 0.00 0.00 -0.10 -0.06 0.04 -0.18 -0.10 0.07 39 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.04 -0.04 -0.02 0.12 -0.07 0.01 -0.06 0.04 43 6 -0.01 -0.04 -0.04 0.00 0.04 0.01 0.00 -0.02 0.00 44 6 -0.02 -0.02 -0.04 0.01 0.03 0.05 0.00 -0.01 -0.03 45 6 0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 46 6 -0.03 -0.02 0.01 -0.03 -0.06 0.02 0.01 0.03 -0.01 47 1 0.08 -0.13 0.19 0.08 -0.39 0.35 -0.03 0.22 -0.17 48 1 0.16 0.11 0.04 -0.07 -0.16 -0.11 0.02 0.08 0.06 49 1 0.11 0.10 0.01 -0.22 -0.12 -0.06 0.11 0.05 0.04 50 1 0.23 0.06 -0.15 0.32 0.14 -0.21 -0.16 -0.06 0.11 51 1 0.37 0.16 0.43 0.00 -0.27 -0.03 0.01 0.11 0.02 52 8 0.01 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 53 8 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 0.00 0.01 55 1 0.17 -0.02 -0.18 -0.15 0.01 0.17 0.07 0.00 -0.08 56 8 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 57 1 0.06 0.04 -0.04 -0.02 -0.01 0.01 0.02 0.01 -0.01 58 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 0.01 0.03 0.00 59 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 60 8 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 64 1 -0.01 0.01 -0.01 -0.03 0.03 -0.03 0.01 -0.02 0.02 65 6 -0.05 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 -0.04 0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 69 6 0.01 0.01 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 70 1 0.42 0.13 0.00 -0.08 -0.02 0.00 0.03 0.01 0.00 71 1 0.02 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 72 1 -0.03 0.23 -0.09 0.03 -0.08 0.04 -0.02 0.04 -0.02 73 1 0.12 0.05 0.24 -0.04 -0.05 -0.12 0.02 0.03 0.06 74 1 0.01 0.03 0.03 0.00 -0.02 -0.01 0.00 0.02 0.01 75 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 0.03 0.05 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.10 0.04 -0.04 0.03 0.00 0.00 -0.01 0.00 0.00 82 6 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 91 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 92 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 93 19 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 -- 1383.8507 1386.1514 1388.9368 Red. masses -- 1.2357 1.5695 1.4895 Frc consts -- 1.3943 1.7768 1.6930 IR Inten -- 4.2651 77.9235 10.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 0.03 0.01 0.06 2 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.03 0.05 3 6 0.04 -0.06 -0.02 0.00 -0.01 -0.01 0.04 -0.07 -0.07 4 6 -0.05 -0.03 0.02 0.00 0.00 0.00 0.05 0.04 0.06 5 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 6 1 -0.21 0.41 0.17 -0.03 0.06 0.02 -0.24 0.61 0.12 7 1 0.25 0.27 0.15 0.00 0.00 0.01 -0.27 -0.29 -0.08 8 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.10 0.01 -0.05 9 1 0.06 -0.16 0.47 0.00 -0.01 0.03 0.00 0.09 -0.13 10 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 11 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 13 1 0.01 0.05 0.02 0.00 -0.01 0.00 -0.01 -0.13 -0.04 14 8 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.06 0.23 0.09 0.00 0.02 0.01 0.03 0.10 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 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 0.01 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.03 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 24 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 25 6 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.01 0.02 0.02 26 6 0.03 -0.02 0.01 0.01 0.00 0.00 0.02 0.00 0.00 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 28 1 -0.09 0.03 0.01 -0.01 0.00 0.00 -0.08 0.08 0.02 29 1 0.00 0.31 0.14 0.01 0.00 0.00 0.07 -0.17 -0.05 30 1 0.02 0.13 0.00 -0.03 0.00 -0.01 -0.21 -0.08 -0.05 31 1 -0.05 0.14 0.08 0.00 0.01 0.00 0.05 -0.02 -0.08 32 1 0.06 -0.13 0.11 0.00 0.00 0.00 -0.04 0.18 -0.13 33 8 0.00 -0.01 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 -0.01 35 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 36 1 0.04 -0.10 -0.13 0.00 0.01 0.01 -0.06 0.13 0.16 37 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 0.09 0.05 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.00 39 6 -0.01 0.01 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 0.00 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 0.01 0.00 0.00 0.01 0.01 43 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 44 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 45 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 47 1 0.00 0.00 0.01 -0.02 -0.03 -0.01 -0.03 -0.04 -0.02 48 1 0.02 0.00 -0.01 -0.03 -0.01 0.00 -0.05 0.00 0.02 49 1 -0.01 0.02 -0.02 0.06 0.00 0.03 0.03 -0.02 0.03 50 1 0.02 -0.02 -0.01 0.00 -0.03 0.01 -0.09 0.03 0.05 51 1 -0.04 0.04 -0.04 0.08 -0.12 0.08 0.07 -0.08 0.08 52 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 53 8 0.00 0.00 0.00 -0.01 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 -0.01 -0.01 0.00 0.01 -0.03 0.00 0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.00 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 0.00 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 -0.01 0.14 -0.05 0.00 -0.01 0.01 66 6 0.00 0.00 0.00 0.04 -0.08 0.01 0.00 0.01 0.00 67 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.03 -0.05 -0.01 -0.01 0.00 -0.01 70 1 -0.02 0.02 -0.01 0.08 -0.46 0.20 0.02 0.04 -0.01 71 1 -0.01 -0.01 0.00 0.26 0.13 0.02 -0.01 -0.01 0.00 72 1 0.01 -0.02 0.01 -0.17 0.23 -0.11 0.00 0.00 0.00 73 1 0.00 -0.02 -0.02 -0.10 0.19 -0.08 0.02 0.01 0.06 74 1 0.00 -0.02 0.00 -0.07 0.57 0.08 0.01 -0.05 -0.01 75 8 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.06 -0.09 -0.13 0.00 0.01 0.01 78 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 -0.15 0.04 0.00 0.02 0.00 80 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 0.00 -0.09 0.03 -0.03 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.05 -0.07 0.04 -0.01 0.01 0.00 83 8 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.03 0.06 -0.03 0.00 -0.01 0.00 87 1 0.00 0.00 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 -0.03 0.08 0.01 0.00 -0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 91 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 92 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 1392.9466 1393.3448 1397.3883 Red. masses -- 1.3793 1.3967 1.3362 Frc consts -- 1.5768 1.5976 1.5373 IR Inten -- 31.8681 8.0548 6.9156 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.03 0.02 0.00 -0.03 0.01 0.00 -0.03 3 6 0.01 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.04 0.02 0.02 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 5 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 6 1 -0.05 0.21 -0.01 -0.03 0.02 0.03 -0.01 -0.04 0.04 7 1 -0.17 -0.17 -0.09 0.05 0.03 0.06 0.08 0.05 0.07 8 1 0.05 0.01 -0.02 -0.02 0.00 0.01 -0.02 0.00 0.01 9 1 0.01 0.08 -0.18 -0.04 -0.09 0.26 -0.04 -0.07 0.19 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.04 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.01 14 8 -0.01 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 0.01 0.01 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 0.00 0.00 0.01 0.01 0.00 0.01 17 8 0.01 0.00 0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.04 0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 21 1 -0.03 -0.02 0.01 0.01 0.01 0.00 0.01 0.01 -0.01 22 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 23 6 -0.04 0.04 0.02 -0.06 0.07 0.03 0.00 0.01 0.00 24 6 0.01 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.03 0.00 25 6 -0.01 -0.01 -0.02 0.01 0.03 0.04 0.01 0.04 0.04 26 6 -0.06 0.00 0.00 0.02 -0.02 -0.01 0.05 -0.01 0.00 27 6 0.02 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 28 1 0.39 -0.26 -0.08 0.57 -0.39 -0.12 0.02 -0.02 -0.01 29 1 -0.07 0.12 0.02 0.02 -0.20 -0.06 0.09 -0.24 -0.06 30 1 0.29 0.05 0.08 -0.16 0.09 -0.05 -0.33 -0.02 -0.09 31 1 0.04 -0.10 -0.06 0.04 0.08 -0.04 0.01 0.10 0.00 32 1 0.02 -0.21 0.13 -0.02 -0.20 0.10 -0.04 0.16 -0.12 33 8 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.01 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 35 8 0.01 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 36 1 0.07 -0.16 -0.20 -0.07 0.14 0.18 -0.11 0.23 0.29 37 8 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 38 1 -0.04 -0.02 0.01 0.04 0.02 -0.01 0.03 0.01 -0.01 39 6 0.04 -0.05 0.00 0.05 -0.08 0.01 0.00 -0.01 0.00 40 8 -0.02 0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 41 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 42 6 -0.01 -0.02 -0.02 0.01 0.00 0.02 -0.02 -0.01 -0.03 43 6 0.02 -0.05 0.00 -0.02 0.04 0.00 0.03 -0.09 -0.01 44 6 -0.04 0.02 -0.01 0.03 -0.01 0.01 -0.04 0.03 -0.01 45 6 0.03 -0.02 0.01 -0.02 0.01 -0.02 0.06 0.02 0.02 46 6 -0.03 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 47 1 0.09 0.09 0.06 -0.05 -0.02 -0.06 0.10 0.03 0.11 48 1 0.14 0.03 -0.02 -0.10 -0.04 0.00 0.17 0.08 0.00 49 1 -0.11 0.03 -0.08 0.08 -0.05 0.07 -0.25 -0.09 -0.08 50 1 0.18 0.01 -0.11 -0.03 -0.05 0.04 0.04 0.19 -0.07 51 1 -0.18 0.28 -0.20 0.14 -0.25 0.14 -0.18 0.49 -0.19 52 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 53 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 54 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 55 1 0.08 -0.01 -0.08 -0.06 0.01 0.07 0.05 -0.01 -0.05 56 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 57 1 0.05 0.03 -0.05 -0.04 -0.02 0.04 0.08 0.05 -0.03 58 6 0.00 0.01 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 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 66 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 69 6 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 70 1 -0.04 -0.05 0.01 0.02 0.04 -0.01 0.00 -0.03 0.01 71 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.01 73 1 -0.05 -0.04 -0.15 0.03 0.03 0.10 -0.03 -0.02 -0.09 74 1 -0.01 0.06 0.00 0.01 -0.05 0.00 -0.01 0.07 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 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -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 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.03 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 82 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 87 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 88 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 89 6 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 90 1 -0.03 0.04 0.01 -0.05 0.06 0.02 0.00 0.00 0.00 91 1 0.01 0.06 0.04 0.01 0.08 0.05 0.00 0.00 0.00 92 1 -0.03 0.05 0.00 -0.04 0.08 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 1404.7763 1407.7834 1411.4094 Red. masses -- 1.6068 1.3375 1.3186 Frc consts -- 1.8683 1.5618 1.5476 IR Inten -- 35.0398 57.2209 14.8387 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 0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 7 1 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 0.03 0.00 -0.02 0.02 -0.01 0.02 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 -0.01 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 -0.01 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 0.02 -0.02 0.00 0.02 -0.02 -0.01 24 6 0.00 0.01 0.00 0.01 0.02 -0.02 0.00 0.02 -0.02 25 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.03 26 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 1 -0.03 0.02 0.01 -0.11 0.07 0.03 -0.10 0.07 0.02 29 1 -0.02 0.01 0.00 -0.05 -0.03 0.00 0.00 -0.13 -0.03 30 1 0.01 -0.01 0.00 -0.06 -0.05 -0.01 -0.14 -0.05 -0.03 31 1 -0.01 -0.01 0.01 -0.03 -0.03 0.03 -0.01 -0.02 0.00 32 1 0.02 -0.05 0.03 0.06 -0.19 0.11 0.04 -0.19 0.10 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 0.02 0.01 0.00 0.02 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 36 1 0.00 0.00 0.00 -0.03 0.05 0.08 -0.05 0.12 0.13 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 -0.03 -0.02 0.01 -0.02 -0.02 0.01 39 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 0.01 0.01 -0.06 0.03 0.00 -0.02 -0.01 43 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.04 0.01 44 6 -0.01 0.03 0.04 -0.02 0.04 0.06 -0.01 -0.04 -0.04 45 6 0.02 0.01 -0.01 0.02 0.03 -0.03 -0.02 -0.03 -0.01 46 6 -0.01 0.01 0.00 -0.06 0.04 0.02 -0.06 0.03 0.02 47 1 -0.01 0.10 -0.07 0.04 0.32 -0.15 0.09 0.19 0.01 48 1 0.06 -0.10 -0.10 0.17 -0.19 -0.19 0.00 0.08 0.08 49 1 -0.18 -0.15 -0.02 -0.25 -0.34 0.02 0.29 0.08 0.09 50 1 0.08 -0.06 -0.03 0.39 -0.24 -0.17 0.42 -0.20 -0.19 51 1 -0.01 -0.06 -0.02 0.03 -0.09 0.00 0.03 -0.17 0.05 52 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 53 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 54 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 55 1 -0.08 0.01 0.09 -0.08 0.01 0.08 0.15 -0.02 -0.16 56 8 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 57 1 -0.03 -0.02 0.02 -0.06 -0.04 0.04 0.08 0.05 -0.04 58 6 0.00 0.01 0.00 0.01 0.02 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 -0.01 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 0.01 -0.01 0.01 -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 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 65 6 0.07 -0.12 0.04 -0.03 0.02 0.00 0.02 0.01 -0.01 66 6 0.05 -0.07 -0.01 -0.01 0.03 0.00 -0.01 -0.01 0.00 67 6 -0.01 0.03 0.02 -0.02 -0.02 -0.02 0.05 0.02 0.02 68 6 0.00 -0.02 0.00 0.01 0.01 0.02 -0.03 0.00 -0.04 69 6 -0.04 0.05 -0.03 0.00 -0.02 -0.03 0.02 0.01 0.05 70 1 -0.13 0.33 -0.16 0.13 -0.09 0.07 -0.13 0.02 -0.04 71 1 0.09 0.10 0.01 0.11 0.02 -0.01 -0.26 -0.08 0.01 72 1 -0.01 0.07 -0.04 -0.12 0.04 -0.03 0.22 -0.06 0.04 73 1 0.08 -0.04 0.16 0.06 0.10 0.20 -0.12 -0.10 -0.33 74 1 -0.04 0.70 0.17 0.03 -0.27 -0.06 -0.04 0.14 0.02 75 8 -0.05 0.01 0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 76 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 77 1 0.03 -0.06 -0.07 0.00 0.01 0.01 -0.01 0.02 0.03 78 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 79 1 -0.01 -0.21 0.06 0.00 0.11 -0.03 -0.01 -0.09 0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.02 -0.02 0.01 -0.06 0.01 -0.02 0.11 -0.04 0.04 82 6 -0.06 0.08 -0.03 0.02 -0.02 0.01 0.00 0.00 0.00 83 8 0.03 -0.02 0.01 -0.01 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 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 86 1 0.05 -0.08 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 87 1 -0.02 -0.12 0.00 0.01 0.03 0.00 0.00 0.00 0.00 88 1 0.05 -0.09 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 91 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 92 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1418.6023 1419.2247 1421.4314 Red. masses -- 1.4815 1.2890 1.2658 Frc consts -- 1.7566 1.5296 1.5068 IR Inten -- 10.0450 29.2013 14.1458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.02 2 6 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.02 -0.02 0.04 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 6 1 -0.01 0.00 0.01 -0.03 0.00 0.04 0.05 -0.02 -0.08 7 1 0.01 0.00 0.02 0.03 0.01 0.04 -0.05 0.01 -0.10 8 1 -0.01 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 -0.01 9 1 -0.01 -0.01 0.04 -0.11 -0.01 0.08 0.07 0.03 -0.18 10 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 11 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.04 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 0.00 0.00 -0.02 -0.01 -0.01 0.05 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 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 23 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.01 0.02 0.02 24 6 0.00 -0.01 0.00 0.01 -0.09 0.05 0.01 -0.02 0.03 25 6 0.00 0.01 0.01 -0.01 0.00 -0.05 -0.01 -0.04 -0.01 26 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.04 0.03 0.03 27 6 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.04 -0.04 -0.06 28 1 -0.01 0.02 0.00 0.13 -0.06 -0.04 0.08 -0.13 -0.02 29 1 0.03 -0.06 -0.02 0.09 0.14 0.04 0.04 0.26 0.14 30 1 -0.03 -0.01 -0.01 0.11 0.04 0.02 -0.21 -0.01 -0.02 31 1 0.04 -0.01 -0.07 0.14 0.02 -0.21 -0.38 0.32 0.66 32 1 -0.01 0.03 -0.03 -0.06 0.66 -0.38 -0.08 0.16 -0.11 33 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 34 8 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 36 1 -0.01 0.04 0.03 0.04 -0.07 -0.10 -0.02 0.05 0.06 37 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 38 1 0.01 0.01 0.00 0.08 0.05 -0.03 -0.08 -0.05 0.02 39 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 0.01 -0.03 0.02 0.00 -0.01 0.00 43 6 0.01 0.03 0.03 0.00 0.03 -0.01 0.00 0.01 0.00 44 6 -0.01 -0.03 -0.04 -0.04 0.00 0.01 -0.01 -0.01 0.00 45 6 0.00 -0.04 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 46 6 -0.03 0.01 0.01 -0.03 0.03 0.00 -0.01 0.01 0.01 47 1 0.05 0.04 0.05 0.01 0.18 -0.10 0.01 0.05 -0.01 48 1 -0.01 0.07 0.06 0.14 -0.09 -0.11 0.03 0.00 0.00 49 1 0.20 0.19 0.00 -0.02 -0.01 -0.02 0.03 0.00 0.01 50 1 0.16 -0.04 -0.09 0.16 -0.16 -0.06 0.03 -0.04 -0.01 51 1 -0.09 -0.10 -0.10 0.04 -0.21 0.02 0.01 -0.05 0.00 52 8 0.00 -0.01 0.00 0.00 0.00 -0.01 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 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 55 1 0.12 -0.01 -0.12 0.07 0.00 -0.08 0.03 0.00 -0.03 56 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.11 0.07 -0.06 0.04 0.02 -0.03 0.02 0.01 -0.01 58 6 0.00 0.00 0.00 0.01 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 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.06 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 67 6 -0.11 -0.04 -0.04 0.01 0.00 0.00 -0.01 0.00 0.00 68 6 0.08 0.04 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 69 6 -0.03 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 70 1 -0.08 0.10 -0.05 0.00 -0.01 0.00 -0.01 0.01 -0.01 71 1 0.53 0.19 -0.02 -0.07 -0.03 0.00 0.02 0.01 0.00 72 1 -0.40 -0.20 0.04 0.05 0.00 0.00 -0.02 -0.02 0.00 73 1 0.04 -0.24 -0.08 -0.02 0.01 -0.04 -0.01 -0.03 -0.03 74 1 0.02 -0.12 -0.14 0.00 0.01 0.01 0.00 0.00 -0.01 75 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.08 -0.10 -0.18 -0.01 0.01 0.02 0.01 -0.01 -0.01 78 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 0.12 -0.04 0.00 -0.01 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 -0.14 0.07 -0.06 0.03 -0.02 0.01 0.00 0.00 0.00 82 6 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 90 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 0.01 91 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.03 0.02 92 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 1427.4209 1430.3581 1436.7853 Red. masses -- 1.4023 1.4153 1.3030 Frc consts -- 1.6834 1.7061 1.5848 IR Inten -- 9.7604 15.1758 46.9549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.05 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.10 0.04 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.06 0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.04 -0.10 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 6 1 -0.01 0.02 0.00 0.02 -0.09 0.10 -0.01 0.01 0.01 7 1 -0.01 0.01 -0.02 0.14 -0.22 0.36 0.00 0.00 0.00 8 1 -0.03 0.00 0.00 0.25 0.01 0.00 -0.01 0.00 0.00 9 1 -0.09 0.02 -0.01 0.71 -0.15 0.10 -0.02 0.01 -0.01 10 8 0.00 0.00 0.01 0.00 -0.02 -0.05 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 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 13 1 0.00 0.02 0.01 -0.01 -0.16 -0.05 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 15 1 0.00 0.02 0.01 -0.07 -0.27 -0.11 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 -0.01 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 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.01 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 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 25 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.03 -0.02 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 29 1 -0.01 0.11 0.03 -0.02 0.01 0.00 0.01 -0.01 0.00 30 1 0.05 0.00 0.01 0.03 -0.01 0.01 -0.02 -0.01 -0.01 31 1 0.02 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 0.01 32 1 0.06 0.19 -0.07 -0.05 0.07 -0.06 -0.01 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 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 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 0.00 -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 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 43 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.01 0.02 0.03 44 6 0.11 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 45 6 -0.08 0.06 -0.06 -0.01 0.00 -0.01 0.00 -0.03 0.01 46 6 -0.01 0.01 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 47 1 0.10 0.08 0.10 0.01 0.01 0.01 0.02 0.00 0.03 48 1 -0.34 0.21 0.27 -0.03 0.01 0.02 -0.05 0.01 0.01 49 1 0.23 -0.28 0.28 0.03 -0.02 0.02 0.07 0.11 -0.03 50 1 0.26 -0.15 -0.07 0.02 -0.02 0.00 0.06 -0.02 -0.03 51 1 -0.08 0.39 -0.02 -0.01 0.03 -0.01 -0.14 -0.04 -0.16 52 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 53 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 54 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.18 0.02 0.20 -0.02 0.00 0.02 -0.01 0.00 0.01 56 8 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 -0.23 -0.14 0.12 -0.02 -0.01 0.01 0.07 0.04 -0.04 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 0.00 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 -0.07 -0.01 -0.10 67 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 68 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 69 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 70 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.02 71 1 0.04 0.02 0.00 0.00 0.00 0.00 0.15 -0.28 0.08 72 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.08 0.07 73 1 0.01 0.01 0.04 0.00 0.01 0.02 0.04 0.08 0.16 74 1 0.00 0.01 0.00 0.00 0.00 0.01 0.19 0.18 0.59 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 77 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.13 0.19 0.31 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.35 -0.09 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 81 1 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.17 0.08 -0.08 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 91 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 92 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1440.3391 1443.9573 1456.5028 Red. masses -- 1.7164 1.3071 1.3887 Frc consts -- 2.0980 1.6058 1.7358 IR Inten -- 25.6923 13.7057 22.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.22 -0.29 -0.30 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.12 0.24 -0.39 -0.01 0.01 -0.01 0.00 0.00 0.00 8 1 0.18 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.36 -0.19 0.28 -0.01 0.00 0.01 0.00 0.00 0.00 10 8 -0.03 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 0.26 0.11 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.03 0.00 -0.05 0.00 0.00 0.00 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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.09 0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.08 -0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.08 0.04 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 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 26 6 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 -0.04 -0.03 0.04 -0.03 -0.01 -0.02 0.02 0.00 30 1 0.07 0.13 0.00 -0.04 -0.02 -0.01 0.02 0.00 0.00 31 1 0.06 -0.03 -0.11 0.00 0.02 0.01 0.00 -0.01 0.00 32 1 -0.07 0.06 -0.07 -0.04 0.00 -0.02 0.03 0.01 0.01 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 0.01 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 -0.01 0.02 0.02 0.00 0.02 0.01 0.00 0.00 0.01 37 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.08 0.05 -0.02 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 -0.01 0.01 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.03 0.03 0.06 0.00 0.01 0.00 44 6 0.00 0.00 0.00 0.03 0.01 -0.01 -0.03 -0.02 -0.01 45 6 0.00 0.00 0.00 0.00 -0.08 0.01 0.00 0.04 -0.01 46 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 47 1 0.01 0.02 0.00 0.05 0.01 0.06 -0.01 -0.01 -0.01 48 1 0.00 0.00 0.00 -0.19 -0.02 0.01 0.13 0.06 0.04 49 1 0.01 -0.02 0.01 0.15 0.28 -0.10 -0.04 -0.14 0.07 50 1 0.02 -0.01 -0.01 0.13 -0.06 -0.07 -0.04 0.04 0.02 51 1 0.00 0.01 0.00 -0.29 -0.04 -0.34 0.02 -0.07 0.02 52 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 55 1 0.00 0.00 0.00 -0.09 0.01 0.09 0.08 -0.01 -0.09 56 8 0.00 0.00 0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 57 1 0.00 0.00 0.00 0.17 0.11 -0.09 -0.09 -0.06 0.04 58 6 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.07 0.04 -0.06 67 6 0.00 0.00 0.00 0.03 0.00 0.04 0.00 -0.07 0.09 68 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.02 0.03 0.00 69 6 0.00 0.00 0.00 -0.02 -0.03 -0.06 0.00 0.00 0.01 70 1 0.00 0.00 0.00 0.12 -0.02 0.04 -0.02 -0.01 0.00 71 1 0.01 -0.02 0.00 -0.10 0.24 -0.06 0.11 0.63 -0.12 72 1 0.00 -0.01 0.00 0.10 0.17 -0.04 0.00 -0.10 0.06 73 1 0.00 0.00 -0.01 0.10 0.29 0.44 -0.01 -0.08 -0.08 74 1 0.01 0.01 0.02 -0.04 -0.10 -0.12 0.13 -0.13 0.34 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 76 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 77 1 0.00 0.01 0.01 0.01 -0.03 -0.03 -0.08 0.10 0.19 78 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 -0.05 79 1 0.00 0.02 -0.01 -0.01 -0.28 0.07 0.00 -0.46 0.12 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 0.00 0.02 -0.01 0.00 -0.07 0.03 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1461.3522 1463.7242 1467.1396 Red. masses -- 1.6985 1.5691 1.5257 Frc consts -- 2.1371 1.9806 1.9349 IR Inten -- 27.6534 0.6711 6.6931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.03 2 6 0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.05 3 6 -0.05 -0.08 0.16 0.00 0.00 0.01 0.02 0.02 -0.06 4 6 0.04 0.05 -0.08 0.00 0.00 0.00 -0.02 -0.01 0.02 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.13 0.29 -0.31 0.01 0.01 -0.02 -0.06 -0.06 0.13 7 1 -0.09 -0.20 -0.04 -0.01 -0.01 0.00 0.04 0.04 0.04 8 1 0.19 0.01 -0.03 0.02 0.00 0.00 -0.08 0.00 0.01 9 1 -0.07 -0.04 0.16 0.01 -0.01 0.02 0.02 0.10 -0.29 10 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 12 8 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 13 1 0.03 0.58 0.20 0.00 0.03 0.01 -0.02 -0.15 -0.05 14 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.23 -0.10 0.00 -0.01 -0.01 0.01 0.05 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 21 1 -0.03 -0.02 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 22 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 23 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 24 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 25 6 0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.05 0.01 26 6 0.00 -0.07 -0.01 -0.01 0.00 0.00 0.02 -0.16 -0.01 27 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.05 -0.04 28 1 -0.05 0.01 0.01 0.01 0.00 0.00 -0.07 -0.02 0.01 29 1 -0.06 -0.01 -0.01 -0.04 0.04 0.01 -0.05 -0.16 -0.09 30 1 0.08 0.30 0.00 0.03 -0.01 0.01 0.15 0.70 -0.01 31 1 -0.05 -0.02 0.04 0.00 -0.02 -0.01 -0.15 0.01 0.18 32 1 -0.11 -0.01 -0.05 0.13 0.03 0.05 -0.01 -0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 0.06 0.07 -0.02 0.00 0.03 0.00 0.01 0.01 37 8 -0.02 0.01 0.01 0.00 0.00 0.00 -0.04 0.02 0.03 38 1 0.15 0.09 -0.05 -0.01 0.00 0.00 0.36 0.21 -0.12 39 6 -0.01 0.01 0.00 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 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.03 0.07 0.06 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.08 -0.09 -0.06 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.10 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.01 0.00 0.00 47 1 0.01 0.01 0.00 0.01 -0.04 0.04 0.01 0.01 0.00 48 1 -0.02 -0.01 -0.01 0.32 0.23 0.18 0.01 0.01 0.01 49 1 0.01 0.01 0.00 -0.05 -0.31 0.18 0.00 -0.02 0.01 50 1 0.01 0.00 0.00 -0.05 0.13 0.02 0.03 0.00 -0.02 51 1 0.01 0.01 0.01 -0.24 -0.29 -0.30 -0.02 -0.01 -0.02 52 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.01 0.01 0.04 0.00 0.00 0.00 55 1 -0.01 0.00 0.01 0.23 -0.02 -0.25 0.01 0.00 -0.01 56 8 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 57 1 0.02 0.01 -0.01 -0.20 -0.13 0.10 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 -0.01 0.02 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 71 1 0.00 0.01 0.00 -0.04 -0.14 0.03 0.00 -0.01 0.00 72 1 0.00 0.00 0.00 0.12 0.04 0.03 0.01 0.00 0.00 73 1 0.00 -0.01 -0.01 0.05 0.16 0.23 0.00 0.01 0.01 74 1 0.00 0.00 0.01 -0.05 0.03 -0.14 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.03 -0.04 -0.07 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.08 -0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.08 0.04 -0.04 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.01 0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 91 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 92 1 0.04 0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1473.0897 1476.4713 1490.9834 Red. masses -- 1.2727 1.2121 1.2049 Frc consts -- 1.6272 1.5569 1.5782 IR Inten -- 13.9399 75.2552 15.7025 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 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 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 0.00 0.07 0.02 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 -0.02 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.00 0.00 0.00 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 -0.06 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.06 0.07 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 26 6 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.27 -0.40 -0.17 -0.02 0.04 0.01 0.01 -0.01 0.00 30 1 -0.14 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 31 1 -0.07 0.10 0.12 0.00 -0.01 -0.01 0.00 0.00 0.00 32 1 0.56 0.14 0.16 -0.02 0.00 -0.01 -0.03 -0.01 -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 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.15 -0.31 -0.39 -0.01 0.02 0.03 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 -0.02 -0.01 0.01 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 0.01 -0.02 0.01 43 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.01 -0.01 44 6 0.00 0.00 0.00 -0.01 -0.01 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.03 0.00 0.01 0.00 0.03 0.00 -0.01 -0.01 48 1 -0.01 -0.01 0.00 0.02 0.05 0.04 0.00 -0.01 -0.01 49 1 -0.03 0.02 -0.02 0.00 -0.02 0.02 -0.01 0.00 0.00 50 1 0.04 -0.02 -0.03 0.00 0.02 0.00 -0.01 -0.01 0.00 51 1 0.01 0.00 0.01 -0.06 -0.04 -0.08 0.02 0.01 0.02 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 0.01 0.02 0.00 -0.02 -0.01 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 -0.05 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.01 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 61 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.08 0.04 62 1 -0.01 0.00 0.00 -0.06 0.09 -0.02 -0.23 0.49 -0.05 63 1 0.00 0.01 0.00 0.00 0.09 -0.05 -0.02 0.48 -0.12 64 1 0.00 0.00 0.00 -0.04 0.07 -0.08 -0.20 0.37 -0.48 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 -0.02 0.01 -0.02 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 68 6 0.01 0.00 0.00 0.07 -0.04 -0.05 -0.01 0.01 0.01 69 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.03 -0.03 0.02 -0.01 0.00 0.00 71 1 0.00 0.00 0.00 -0.07 -0.05 0.00 0.01 0.01 0.00 72 1 -0.04 0.01 -0.02 -0.46 0.22 -0.30 0.07 -0.04 0.05 73 1 0.00 -0.01 -0.01 0.04 -0.07 0.02 -0.01 0.01 -0.01 74 1 0.00 0.00 0.01 0.05 -0.01 0.12 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.01 -0.03 0.05 0.08 0.00 -0.01 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 -0.01 0.00 80 8 0.00 0.00 0.00 -0.05 0.03 0.03 0.01 -0.01 -0.01 81 1 0.05 -0.02 0.02 0.61 -0.26 0.28 -0.11 0.05 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 1493.9624 1494.2232 1497.2520 Red. masses -- 1.2401 1.2549 1.2957 Frc consts -- 1.6308 1.6507 1.7113 IR Inten -- 13.5681 14.8369 4.2068 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 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 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 0.02 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -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 0.00 0.03 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 -0.01 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 0.00 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 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.04 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.04 -0.05 -0.01 0.00 0.00 0.00 0.03 -0.02 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.25 0.06 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.03 0.03 31 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.06 -0.01 32 1 0.00 0.01 0.00 0.00 0.00 0.00 0.71 0.25 0.21 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.25 0.32 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 39 6 0.02 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.02 0.02 0.02 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 0.01 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 0.01 0.01 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.03 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.06 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.02 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 -0.02 0.00 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 -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 0.00 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 -0.01 0.01 0.00 63 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 64 1 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 65 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 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 0.03 -0.02 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 0.01 0.00 0.00 0.01 -0.01 0.00 73 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 74 1 0.00 0.00 0.00 0.00 0.02 -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 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -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 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 82 6 0.00 0.00 0.00 -0.03 0.07 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.04 -0.05 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.03 -0.09 0.02 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.24 0.41 -0.17 0.00 0.00 0.00 87 1 0.00 0.01 0.00 0.15 0.65 -0.06 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.29 0.44 -0.01 0.00 0.00 0.00 89 6 -0.03 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.31 -0.38 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.07 -0.56 -0.37 0.00 0.01 0.00 0.00 0.01 0.00 92 1 0.26 -0.45 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1509.7458 1512.2748 1513.2573 Red. masses -- 1.0482 1.1596 1.1289 Frc consts -- 1.4077 1.5625 1.5231 IR Inten -- 8.8943 29.4218 2.3755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.03 0.01 0.00 0.02 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 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.01 0.00 -0.01 7 1 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.02 8 1 0.00 0.00 0.00 0.04 -0.01 -0.01 0.01 0.01 -0.01 9 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.02 -0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 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 0.01 0.02 0.01 0.00 0.01 0.00 16 6 0.00 0.00 0.00 -0.04 -0.01 -0.04 -0.04 0.00 -0.03 17 8 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 -0.02 0.03 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.01 -0.07 0.01 -0.06 -0.03 0.04 20 1 -0.01 0.00 0.00 -0.38 0.50 -0.25 0.52 -0.04 -0.44 21 1 0.00 0.01 0.00 0.36 0.61 0.06 0.10 -0.04 -0.25 22 1 0.00 0.00 0.00 -0.07 0.06 -0.11 0.31 0.60 -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 0.00 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 -0.01 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 0.01 0.00 0.00 -0.01 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 -0.01 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 0.00 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.05 0.43 0.16 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.09 -0.45 -0.17 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.68 0.12 -0.21 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 89 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.04 -0.03 0.02 -0.01 0.01 0.02 -0.01 0.02 0.01 91 1 -0.04 -0.04 0.07 0.01 0.00 -0.02 0.02 0.01 -0.03 92 1 -0.05 0.04 0.00 0.03 0.01 0.00 0.03 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1513.8362 1514.0698 1519.0089 Red. masses -- 1.0482 1.0489 1.0461 Frc consts -- 1.4153 1.4167 1.4222 IR Inten -- 8.3818 10.4158 8.8331 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 -0.01 0.01 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.01 0.01 -0.03 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 22 1 0.00 -0.01 0.00 0.01 0.03 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 0.01 0.01 -0.01 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 -0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.05 62 1 0.00 0.00 0.00 -0.07 -0.06 -0.06 0.53 0.09 0.38 63 1 0.00 0.00 0.00 0.01 0.06 -0.05 -0.20 -0.02 0.62 64 1 0.00 0.00 0.00 -0.07 -0.03 0.05 -0.13 0.17 -0.23 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 0.01 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 -0.01 0.01 -0.01 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 -0.01 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 -0.01 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 0.00 0.00 0.00 85 6 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.42 0.24 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.12 0.09 0.72 0.00 0.00 0.01 0.00 0.00 0.00 88 1 0.39 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.01 0.01 0.00 90 1 0.00 0.00 0.00 0.33 -0.31 0.06 0.01 -0.04 -0.08 91 1 0.00 0.00 0.00 -0.33 -0.30 0.56 -0.03 0.00 0.08 92 1 0.00 0.00 0.00 -0.46 0.18 -0.03 -0.12 -0.04 -0.01 93 19 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 -- 1519.7910 1520.4359 1536.9025 Red. masses -- 1.0470 1.0499 1.0543 Frc consts -- 1.4249 1.4300 1.4673 IR Inten -- 9.6367 10.3957 18.6327 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 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.02 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.00 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 -0.06 -0.02 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 0.00 0.00 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 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 -0.02 -0.01 -0.05 20 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.10 0.11 -0.26 21 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.25 0.16 0.59 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.48 -0.16 0.47 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 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 63 1 0.00 0.00 -0.01 -0.03 0.00 0.09 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.03 0.02 -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 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.47 -0.32 0.37 -0.01 -0.01 0.01 0.00 0.00 0.00 87 1 0.07 0.26 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.34 -0.41 -0.43 -0.01 -0.01 -0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.00 0.00 0.00 90 1 0.00 0.00 -0.01 0.17 0.06 0.66 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.08 -0.25 -0.07 0.00 0.00 0.00 92 1 -0.01 -0.01 0.00 0.45 0.47 0.03 0.00 0.00 0.00 93 19 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 -- 1705.7239 1771.9214 1801.5108 Red. masses -- 7.5931 12.3343 11.2230 Frc consts -- 13.0163 22.8167 21.4601 IR Inten -- 116.7452 468.0984 312.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.45 0.00 0.32 -0.11 -0.03 0.02 -0.02 0.00 0.00 2 6 -0.03 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.01 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.47 -0.01 -0.22 0.05 0.00 -0.02 0.01 0.00 0.00 6 1 0.01 -0.05 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 7 1 -0.26 -0.02 -0.21 -0.03 -0.01 0.00 -0.01 0.00 -0.01 8 1 -0.44 -0.04 -0.22 -0.06 -0.03 -0.02 -0.01 0.00 0.00 9 1 0.16 -0.04 0.06 0.04 0.00 0.01 0.00 0.00 -0.01 10 8 0.03 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 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 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 14 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.05 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 16 6 0.00 -0.04 0.05 0.49 0.45 -0.44 0.08 0.07 -0.07 17 8 -0.01 0.00 -0.01 -0.02 -0.03 0.03 0.00 -0.01 0.01 18 8 0.05 0.04 -0.04 -0.31 -0.29 0.28 -0.05 -0.05 0.04 19 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 20 1 -0.04 0.03 0.01 0.03 0.09 -0.13 0.00 0.01 -0.01 21 1 -0.01 0.03 0.04 0.09 0.06 -0.01 0.01 0.01 0.00 22 1 -0.01 -0.04 0.01 0.02 0.10 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.04 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 28 1 0.00 0.00 0.00 -0.01 0.03 0.01 0.02 -0.17 -0.04 29 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 32 1 0.01 0.01 0.00 0.06 0.00 0.03 0.01 0.05 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 39 6 0.00 0.00 0.00 -0.09 -0.05 -0.08 0.52 0.30 0.47 40 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.01 -0.03 41 8 0.00 0.00 0.00 0.06 0.03 0.05 -0.32 -0.19 -0.29 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 -0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.06 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 0.01 0.00 0.04 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 0.02 63 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.05 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 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 -0.01 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 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.02 90 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.13 -0.11 -0.03 91 1 0.00 0.00 0.00 0.01 0.04 0.02 -0.02 -0.21 -0.13 92 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.09 -0.14 0.03 93 19 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 -- 1806.7288 1845.6734 3015.4210 Red. masses -- 11.6000 11.8305 1.0829 Frc consts -- 22.3096 23.7445 5.8013 IR Inten -- 238.8156 200.0018 10.6671 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 0.01 0.01 -0.01 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 -0.01 -0.01 0.01 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 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.08 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 0.00 0.00 0.00 -0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.12 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.04 0.96 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 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 -0.01 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 0.00 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 0.00 0.00 39 6 0.00 0.00 0.00 0.04 0.02 0.04 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 -0.03 -0.01 -0.02 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 0.02 -0.05 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 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.04 -0.07 0.11 0.00 0.00 0.00 48 1 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 -0.03 0.03 0.00 0.00 0.00 51 1 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 53 8 0.00 -0.01 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 -0.01 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 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.19 0.03 0.76 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.01 -0.02 -0.05 0.00 0.00 0.00 60 8 0.00 0.00 0.00 -0.12 -0.03 -0.49 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.04 0.14 0.04 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.01 0.13 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.06 0.14 -0.15 0.00 0.00 0.00 65 6 -0.03 -0.05 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 73 1 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 -0.01 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 -0.01 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 0.01 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 82 6 0.64 0.45 0.05 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.40 -0.29 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.11 -0.12 0.07 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.04 -0.24 0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.12 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3020.7718 3028.9736 3039.6736 Red. masses -- 1.0811 1.0853 1.0849 Frc consts -- 5.8126 5.8666 5.9058 IR Inten -- 11.8520 18.5936 25.1846 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 -0.07 -0.02 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 0.00 0.00 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 0.83 0.23 0.47 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.09 0.09 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 -0.01 -0.03 -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 0.00 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 0.00 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 -0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 0.06 -0.06 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 -0.01 -0.01 0.00 0.00 0.00 48 1 0.00 0.01 -0.01 0.12 -0.68 0.71 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 0.01 0.01 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 0.11 0.02 -0.09 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 0.01 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 0.01 -0.03 -0.08 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.13 0.37 0.91 0.00 0.00 0.01 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 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.06 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3055.0409 3055.4955 3059.7561 Red. masses -- 1.0855 1.0849 1.0861 Frc consts -- 5.9691 5.9679 5.9908 IR Inten -- 4.4431 32.6718 34.2630 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 -0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.04 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 0.15 0.04 0.08 7 1 0.00 0.00 0.00 -0.03 0.02 0.02 0.69 -0.48 -0.51 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 9 1 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.02 0.01 0.04 -0.07 0.00 0.00 0.00 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 0.00 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 0.04 0.09 -0.19 -0.18 -0.39 0.86 -0.01 -0.02 0.04 30 1 0.01 0.00 -0.03 -0.02 0.00 0.12 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 -0.01 0.00 0.01 0.03 -0.02 -0.05 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 0.01 -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 0.00 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 -0.01 0.00 0.01 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 0.03 -0.03 -0.07 0.01 -0.01 -0.01 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 0.12 -0.05 -0.08 0.03 -0.01 -0.02 0.00 0.00 0.00 48 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.40 0.39 0.78 -0.09 0.09 0.17 0.00 0.00 0.00 50 1 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 51 1 0.01 0.00 -0.01 0.01 0.00 -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 0.00 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 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 -- 3066.5007 3068.7714 3076.6873 Red. masses -- 1.0860 1.0834 1.0850 Frc consts -- 6.0166 6.0114 6.0513 IR Inten -- 16.9768 7.6543 22.4250 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 -0.01 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 0.00 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 0.00 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 -0.01 0.00 0.01 -0.06 0.02 0.04 0.00 0.00 0.00 43 6 -0.06 0.00 0.05 0.01 0.00 -0.01 -0.02 0.00 0.02 44 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.01 0.01 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 0.15 -0.06 -0.10 0.77 -0.29 -0.51 -0.01 0.00 0.01 48 1 -0.02 0.09 -0.09 0.00 -0.01 0.01 0.00 0.02 -0.02 49 1 0.02 -0.02 -0.04 0.07 -0.06 -0.12 0.00 0.00 0.00 50 1 0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 51 1 0.70 0.07 -0.59 -0.14 -0.01 0.12 0.24 0.02 -0.19 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 0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 69 6 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.06 -0.02 0.03 70 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.05 71 1 -0.01 0.01 0.03 0.00 0.00 -0.01 0.02 -0.04 -0.12 72 1 0.01 -0.02 -0.05 0.00 0.00 0.01 -0.06 0.11 0.25 73 1 -0.25 -0.10 0.11 0.06 0.02 -0.03 0.76 0.29 -0.36 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 0.00 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 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 -- 3082.6177 3083.7242 3084.8452 Red. masses -- 1.0295 1.0298 1.0851 Frc consts -- 5.7640 5.7699 6.0839 IR Inten -- 21.4777 24.4223 6.8315 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 -0.01 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 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.28 -0.34 -0.33 0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.38 -0.22 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.40 0.27 0.48 0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 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 0.00 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 -0.02 -0.01 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.06 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 71 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.12 0.26 0.76 72 1 0.00 0.00 0.01 0.00 0.00 0.00 0.09 -0.18 -0.40 73 1 0.01 0.00 0.00 0.01 0.00 0.00 0.21 0.08 -0.10 74 1 0.00 0.00 0.00 0.01 0.00 0.00 0.24 0.05 -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 0.00 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 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 86 1 0.00 0.01 0.01 0.18 0.30 0.54 0.00 0.00 0.00 87 1 -0.01 0.00 0.00 -0.42 0.06 -0.08 0.00 0.00 0.00 88 1 0.01 0.00 -0.01 0.35 0.18 -0.49 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3085.5863 3090.7232 3093.3339 Red. masses -- 1.0304 1.0859 1.0278 Frc consts -- 5.7802 6.1117 5.7944 IR Inten -- 17.2611 1.3454 20.0958 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 -0.01 -0.01 0.01 -0.06 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 0.04 -0.01 0.03 0.00 0.00 0.00 28 1 0.01 -0.01 0.07 0.10 -0.11 0.76 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 -0.01 0.00 0.00 0.00 31 1 -0.01 0.00 -0.01 -0.52 0.07 -0.34 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 0.00 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 -0.02 0.03 -0.02 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.08 0.46 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.58 0.10 0.17 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.40 -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 0.00 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 0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 0.01 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 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.44 -0.38 0.17 0.03 0.03 -0.01 0.00 0.00 0.00 91 1 0.37 -0.12 0.16 -0.03 0.01 -0.01 0.00 0.00 0.00 92 1 0.03 0.06 -0.67 0.00 0.00 0.05 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3097.9006 3102.8230 3103.1211 Red. masses -- 1.0870 1.0864 1.0883 Frc consts -- 6.1465 6.1624 6.1742 IR Inten -- 20.6143 24.0261 40.3997 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 -0.01 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 -0.01 0.01 -0.05 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 -0.06 0.01 -0.04 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.08 -0.09 0.61 0.00 0.00 -0.01 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 -0.01 0.01 0.05 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.64 -0.08 0.42 -0.01 0.00 -0.01 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 0.00 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 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 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 0.00 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 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 -0.05 -0.01 0.02 0.00 0.00 0.00 -0.05 -0.01 0.02 67 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.04 68 6 0.01 -0.02 -0.05 0.00 0.00 0.00 -0.01 0.02 0.04 69 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 70 1 0.00 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 71 1 -0.03 0.06 0.18 0.00 0.00 -0.01 0.08 -0.16 -0.50 72 1 -0.14 0.27 0.60 0.00 0.00 -0.01 0.11 -0.20 -0.46 73 1 -0.14 -0.05 0.07 0.00 0.00 0.00 0.07 0.03 -0.03 74 1 0.63 0.14 -0.27 0.00 0.00 0.00 0.59 0.13 -0.26 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 0.00 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 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 -0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 93 19 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 -- 3130.0970 3161.5790 3165.5297 Red. masses -- 1.0872 1.1081 1.1083 Frc consts -- 6.2759 6.5258 6.5435 IR Inten -- 0.9715 16.3983 15.6795 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 0.01 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 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.03 -0.04 -0.07 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 -0.01 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.39 0.42 0.81 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 0.01 0.00 0.02 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 -0.01 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 6 0.00 0.00 0.00 -0.01 0.01 0.09 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.22 -0.33 -0.58 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.41 0.21 -0.54 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.07 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.45 -0.19 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.68 93 19 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 -- 3165.9093 3166.4098 3174.2148 Red. masses -- 1.0880 1.1072 1.0886 Frc consts -- 6.4248 6.5404 6.4625 IR Inten -- 1.4522 12.4417 5.7307 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 -0.02 -0.08 -0.03 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 0.03 0.01 0.01 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 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.93 0.31 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 0.05 -0.07 -0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.24 0.27 0.26 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.41 0.23 -0.23 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.42 0.28 0.51 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 0.01 -0.01 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 0.01 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 -0.04 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 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 0.00 0.00 0.00 49 1 -0.02 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.47 0.20 0.85 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 93 19 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 -- 3180.3384 3185.2715 3194.7291 Red. masses -- 1.1085 1.1088 1.1093 Frc consts -- 6.6060 6.6281 6.6704 IR Inten -- 14.5505 10.1604 7.5956 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 0.02 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 -0.07 -0.01 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.35 0.44 0.42 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.55 -0.33 0.28 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.06 0.03 0.04 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 0.00 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 -0.09 -0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.08 62 1 0.38 0.09 -0.54 0.00 0.00 0.00 -0.28 -0.07 0.35 63 1 0.69 0.12 0.21 0.00 0.00 0.00 0.27 0.04 0.06 64 1 -0.01 0.09 0.08 0.00 0.00 0.00 0.06 0.64 0.54 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 262 263 264 A A A Frequencies -- 3199.2627 3205.0880 3233.1510 Red. masses -- 1.1073 1.1074 1.0919 Frc consts -- 6.6776 6.7023 6.7251 IR Inten -- 10.6720 6.9563 2.1665 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 -0.02 -0.09 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 -0.02 0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.18 0.98 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 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 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 6 -0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.07 0.13 0.24 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.88 -0.13 0.16 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.16 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.08 0.01 -0.04 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.23 0.20 -0.10 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.80 -0.26 0.34 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.02 -0.03 0.26 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 265 266 267 A A A Frequencies -- 3564.6191 3639.5109 3710.1813 Red. masses -- 1.0666 1.0661 1.0652 Frc consts -- 7.9850 8.3200 8.6395 IR Inten -- 485.8825 158.7359 42.8724 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 0.01 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.77 -0.37 0.52 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 -0.01 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 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 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 0.02 -0.02 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 0.02 72 1 0.00 0.00 0.00 0.00 0.01 0.02 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 0.00 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.06 79 1 0.00 0.00 0.00 0.00 0.00 0.01 0.11 0.33 0.93 80 8 0.00 0.00 0.00 0.01 -0.02 -0.06 0.00 0.00 0.00 81 1 0.00 0.00 0.01 -0.21 0.30 0.93 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 268 269 270 A A A Frequencies -- 3714.3026 3731.6521 3733.6363 Red. masses -- 1.0654 1.0661 1.0648 Frc consts -- 8.6601 8.7466 8.7458 IR Inten -- 51.7417 46.8299 48.3791 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 0.01 0.02 -0.06 13 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.20 -0.36 0.91 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 0.01 -0.01 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 0.02 -0.06 -0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.34 0.90 0.27 0.01 -0.02 -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 0.00 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 -0.05 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.72 0.43 0.54 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 -0.01 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 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 271 272 273 A A A Frequencies -- 3744.2869 3746.8344 3752.3207 Red. masses -- 1.0665 1.0664 1.0668 Frc consts -- 8.8093 8.8208 8.8499 IR Inten -- 50.5873 62.7231 38.1240 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 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.06 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.42 0.90 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 0.03 -0.01 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 0.00 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 0.01 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 0.03 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.50 0.86 -0.11 0.01 -0.02 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 0.01 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 -0.05 0.01 -0.03 0.00 0.00 0.00 77 1 0.01 0.00 0.01 0.82 -0.16 0.54 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 0.01 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 6 and mass 12.00000 Atom 86 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 1 and mass 1.00783 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 19 and mass 38.96371 Molecular mass: 799.15466 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.97696 -0.16735 -0.13244 Y 0.04249 -0.45561 0.88916 Z 0.20915 0.87431 0.43800 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00365 0.00171 0.00157 Rotational constants (GHZ): 0.07607 0.03564 0.03264 Zero-point vibrational energy 1921044.8 (Joules/Mol) 459.14074 (Kcal/Mol) Warning -- explicit consideration of 93 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.47 23.17 29.17 39.29 44.74 (Kelvin) 49.26 50.00 60.46 69.08 78.94 84.89 90.27 96.69 102.55 106.50 110.24 114.56 115.74 128.15 130.71 137.79 142.29 157.08 174.77 177.44 179.56 182.43 184.97 191.29 193.04 202.83 206.68 209.86 223.90 232.38 240.60 244.86 259.40 263.06 264.31 277.18 289.36 295.34 314.56 314.91 329.82 348.09 357.02 371.47 379.88 389.29 394.74 395.60 413.68 418.52 430.34 446.50 453.21 457.85 471.46 480.78 493.13 507.05 519.54 529.85 541.68 548.29 557.81 560.40 572.80 585.06 599.29 608.25 615.30 619.57 635.73 650.43 666.04 666.85 667.61 691.23 703.68 723.87 732.63 762.78 775.22 798.89 825.45 854.78 868.83 874.34 885.31 889.82 906.95 924.22 980.42 997.40 1004.82 1012.56 1023.18 1046.72 1079.73 1095.50 1130.40 1136.46 1137.66 1167.06 1175.94 1181.01 1186.99 1189.89 1197.53 1226.84 1236.38 1249.70 1259.25 1281.82 1287.53 1305.84 1308.46 1317.90 1337.81 1351.44 1363.92 1373.22 1392.73 1405.81 1445.47 1453.70 1464.36 1465.36 1482.67 1488.07 1499.31 1508.57 1523.18 1523.82 1538.40 1542.17 1560.32 1564.69 1576.06 1586.99 1590.73 1591.94 1595.96 1610.70 1617.06 1620.24 1632.97 1646.12 1648.88 1651.38 1659.24 1678.61 1691.68 1699.87 1701.18 1701.72 1701.82 1704.27 1726.31 1746.71 1750.75 1752.04 1753.75 1754.00 1786.80 1792.26 1800.07 1804.37 1806.69 1829.08 1836.39 1840.73 1851.55 1852.45 1868.89 1881.83 1891.67 1901.60 1909.37 1914.53 1927.03 1927.59 1934.68 1940.23 1948.07 1963.91 1967.36 1979.18 1980.15 1991.05 1994.36 1998.37 2004.14 2004.71 2010.53 2021.16 2025.48 2030.70 2041.05 2041.95 2045.12 2053.74 2057.96 2067.21 2072.32 2077.53 2095.58 2102.56 2105.97 2110.88 2119.44 2124.31 2145.19 2149.48 2149.85 2154.21 2172.18 2175.82 2177.24 2178.07 2178.41 2185.51 2186.64 2187.57 2211.26 2454.15 2549.40 2591.97 2599.48 2655.51 4338.51 4346.21 4358.01 4373.41 4395.52 4396.17 4402.30 4412.00 4415.27 4426.66 4435.19 4436.79 4438.40 4439.46 4446.86 4450.61 4457.18 4464.26 4464.69 4503.51 4548.80 4554.49 4555.03 4555.75 4566.98 4575.79 4582.89 4596.50 4603.02 4611.40 4651.78 5128.69 5236.44 5338.12 5344.05 5369.01 5371.86 5387.19 5390.85 5398.75 Zero-point correction= 0.731687 (Hartree/Particle) Thermal correction to Energy= 0.786367 Thermal correction to Enthalpy= 0.787311 Thermal correction to Gibbs Free Energy= 0.639359 Sum of electronic and zero-point Energies= -3495.370068 Sum of electronic and thermal Energies= -3495.315388 Sum of electronic and thermal Enthalpies= -3495.314444 Sum of electronic and thermal Free Energies= -3495.462396 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 493.453 201.200 311.392 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.913 Rotational 0.889 2.981 39.426 Vibrational 491.675 195.238 226.053 Vibration 1 0.593 1.987 7.867 Vibration 2 0.593 1.986 7.064 Vibration 3 0.593 1.986 6.607 Vibration 4 0.593 1.984 6.016 Vibration 5 0.594 1.983 5.758 Vibration 6 0.594 1.983 5.568 Vibration 7 0.594 1.983 5.538 Vibration 8 0.595 1.980 5.162 Vibration 9 0.595 1.978 4.898 Vibration 10 0.596 1.976 4.634 Vibration 11 0.596 1.974 4.490 Vibration 12 0.597 1.972 4.369 Vibration 13 0.598 1.970 4.234 Vibration 14 0.598 1.968 4.118 Vibration 15 0.599 1.966 4.043 Vibration 16 0.599 1.965 3.976 Vibration 17 0.600 1.963 3.900 Vibration 18 0.600 1.962 3.880 Vibration 19 0.602 1.957 3.680 Vibration 20 0.602 1.956 3.642 Vibration 21 0.603 1.952 3.539 Vibration 22 0.604 1.950 3.476 Vibration 23 0.606 1.942 3.283 Vibration 24 0.609 1.931 3.077 Vibration 25 0.610 1.930 3.048 Vibration 26 0.610 1.928 3.025 Vibration 27 0.611 1.926 2.994 Vibration 28 0.611 1.925 2.967 Vibration 29 0.613 1.920 2.903 Vibration 30 0.613 1.919 2.885 Vibration 31 0.615 1.912 2.791 Vibration 32 0.616 1.910 2.755 Vibration 33 0.617 1.907 2.726 Vibration 34 0.620 1.896 2.602 Vibration 35 0.622 1.890 2.532 Vibration 36 0.624 1.883 2.466 Vibration 37 0.625 1.879 2.433 Vibration 38 0.629 1.866 2.325 Vibration 39 0.630 1.863 2.299 Vibration 40 0.631 1.862 2.290 Vibration 41 0.635 1.850 2.202 Vibration 42 0.638 1.838 2.123 Vibration 43 0.640 1.832 2.085 Vibration 44 0.646 1.813 1.970 Vibration 45 0.647 1.812 1.968 Vibration 46 0.652 1.796 1.885 Vibration 47 0.658 1.776 1.789 Vibration 48 0.662 1.766 1.744 Vibration 49 0.667 1.749 1.674 Vibration 50 0.671 1.739 1.635 Vibration 51 0.674 1.727 1.593 Vibration 52 0.677 1.721 1.569 Vibration 53 0.677 1.720 1.565 Vibration 54 0.685 1.697 1.489 Vibration 55 0.687 1.691 1.469 Vibration 56 0.692 1.675 1.422 Vibration 57 0.699 1.654 1.361 Vibration 58 0.702 1.645 1.336 Vibration 59 0.705 1.639 1.319 Vibration 60 0.711 1.620 1.271 Vibration 61 0.716 1.607 1.240 Vibration 62 0.722 1.590 1.199 Vibration 63 0.729 1.570 1.155 Vibration 64 0.735 1.552 1.117 Vibration 65 0.741 1.537 1.087 Vibration 66 0.747 1.520 1.053 Vibration 67 0.751 1.511 1.035 Vibration 68 0.756 1.496 1.009 Vibration 69 0.757 1.493 1.002 Vibration 70 0.764 1.474 0.970 Vibration 71 0.771 1.456 0.939 Vibration 72 0.780 1.434 0.904 Vibration 73 0.785 1.421 0.883 Vibration 74 0.789 1.410 0.866 Vibration 75 0.792 1.404 0.857 Vibration 76 0.802 1.379 0.821 Vibration 77 0.811 1.356 0.790 Vibration 78 0.821 1.332 0.758 Vibration 79 0.821 1.331 0.756 Vibration 80 0.822 1.330 0.755 Vibration 81 0.837 1.293 0.709 Vibration 82 0.845 1.274 0.686 Vibration 83 0.858 1.243 0.650 Vibration 84 0.864 1.230 0.636 Vibration 85 0.885 1.183 0.587 Vibration 86 0.894 1.164 0.568 Vibration 87 0.911 1.128 0.533 Vibration 88 0.930 1.088 0.497 Vibration 89 0.952 1.044 0.460 Vibration 90 0.962 1.024 0.443 Vibration 91 0.966 1.016 0.437 Vibration 92 0.975 0.999 0.424 Vibration 93 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot -294.083937 -677.153289 Total V=0 42.468159 97.786549 Vib (Bot) -310.997346 -716.097854 Vib (Bot) 1 0.192745D+02 1.284983 2.958784 Vib (Bot) 2 0.128642D+02 1.109383 2.554450 Vib (Bot) 3 0.102185D+02 1.009389 2.324204 Vib (Bot) 4 0.758339D+01 0.879863 2.025960 Vib (Bot) 5 0.665819D+01 0.823356 1.895847 Vib (Bot) 6 0.604610D+01 0.781475 1.799414 Vib (Bot) 7 0.595603D+01 0.774957 1.784404 Vib (Bot) 8 0.492319D+01 0.692246 1.593956 Vib (Bot) 9 0.430637D+01 0.634112 1.460096 Vib (Bot) 10 0.376571D+01 0.575847 1.325937 Vib (Bot) 11 0.350023D+01 0.544097 1.252829 Vib (Bot) 12 0.329025D+01 0.517229 1.190965 Vib (Bot) 13 0.307025D+01 0.487174 1.121759 Vib (Bot) 14 0.289308D+01 0.461360 1.062320 Vib (Bot) 15 0.278459D+01 0.444761 1.024100 Vib (Bot) 16 0.268928D+01 0.429636 0.989274 Vib (Bot) 17 0.258668D+01 0.412743 0.950376 Vib (Bot) 18 0.255990D+01 0.408223 0.939969 Vib (Bot) 19 0.230879D+01 0.363384 0.836723 Vib (Bot) 20 0.226287D+01 0.354660 0.816635 Vib (Bot) 21 0.214465D+01 0.331356 0.762975 Vib (Bot) 22 0.207563D+01 0.317151 0.730267 Vib (Bot) 23 0.187627D+01 0.273294 0.629283 Vib (Bot) 24 0.168182D+01 0.225779 0.519875 Vib (Bot) 25 0.165577D+01 0.219000 0.504265 Vib (Bot) 26 0.163560D+01 0.213677 0.492009 Vib (Bot) 27 0.160909D+01 0.206580 0.475667 Vib (Bot) 28 0.158632D+01 0.200390 0.461416 Vib (Bot) 29 0.153225D+01 0.185329 0.426735 Vib (Bot) 30 0.151788D+01 0.181238 0.417316 Vib (Bot) 31 0.144198D+01 0.158958 0.366015 Vib (Bot) 32 0.141407D+01 0.150471 0.346473 Vib (Bot) 33 0.139179D+01 0.143574 0.330592 Vib (Bot) 34 0.130085D+01 0.114228 0.263021 Vib (Bot) 35 0.125112D+01 0.097301 0.224043 Vib (Bot) 36 0.120618D+01 0.081414 0.187462 Vib (Bot) 37 0.118406D+01 0.073373 0.168947 Vib (Bot) 38 0.111393D+01 0.046857 0.107893 Vib (Bot) 39 0.109743D+01 0.040377 0.092972 Vib (Bot) 40 0.109194D+01 0.038199 0.087957 Vib (Bot) 41 0.103785D+01 0.016137 0.037156 Vib (Bot) 42 0.991038D+00 -0.003910 -0.009002 Vib (Bot) 43 0.969377D+00 -0.013507 -0.031102 Vib (Bot) 44 0.905246D+00 -0.043233 -0.099548 Vib (Bot) 45 0.904150D+00 -0.043760 -0.100760 Vib (Bot) 46 0.859466D+00 -0.065772 -0.151445 Vib (Bot) 47 0.809751D+00 -0.091649 -0.211029 Vib (Bot) 48 0.787236D+00 -0.103895 -0.239228 Vib (Bot) 49 0.752972D+00 -0.123221 -0.283728 Vib (Bot) 50 0.734177D+00 -0.134199 -0.309004 Vib (Bot) 51 0.714074D+00 -0.146257 -0.336769 Vib (Bot) 52 0.702841D+00 -0.153143 -0.352625 Vib (Bot) 53 0.701093D+00 -0.154224 -0.355114 Vib (Bot) 54 0.666001D+00 -0.176525 -0.406464 Vib (Bot) 55 0.657100D+00 -0.182369 -0.419919 Vib (Bot) 56 0.636144D+00 -0.196444 -0.452330 Vib (Bot) 57 0.609201D+00 -0.215240 -0.495608 Vib (Bot) 58 0.598542D+00 -0.222906 -0.513259 Vib (Bot) 59 0.591352D+00 -0.228154 -0.525344 Vib (Bot) 60 0.571015D+00 -0.243353 -0.560340 Vib (Bot) 61 0.557711D+00 -0.253591 -0.583914 Vib (Bot) 62 0.540813D+00 -0.266952 -0.614681 Vib (Bot) 63 0.522697D+00 -0.281750 -0.648753 Vib (Bot) 64 0.507218D+00 -0.294805 -0.678814 Vib (Bot) 65 0.494951D+00 -0.305438 -0.703296 Vib (Bot) 66 0.481423D+00 -0.317473 -0.731009 Vib (Bot) 67 0.474101D+00 -0.324129 -0.746336 Vib (Bot) 68 0.463832D+00 -0.333639 -0.768233 Vib (Bot) 69 0.461092D+00 -0.336212 -0.774157 Vib (Bot) 70 0.448320D+00 -0.348412 -0.802248 Vib (Bot) 71 0.436179D+00 -0.360335 -0.829702 Vib (Bot) 72 0.422673D+00 -0.373996 -0.861157 Vib (Bot) 73 0.414467D+00 -0.382510 -0.880763 Vib (Bot) 74 0.408174D+00 -0.389155 -0.896063 Vib (Bot) 75 0.404419D+00 -0.393168 -0.905303 Vib (Bot) 76 0.390663D+00 -0.408198 -0.939911 Vib (Bot) 77 0.378695D+00 -0.421711 -0.971025 Vib (Bot) 78 0.366533D+00 -0.435887 -1.003667 Vib (Bot) 79 0.365918D+00 -0.436616 -1.005346 Vib (Bot) 80 0.365341D+00 -0.437302 -1.006924 Vib (Bot) 81 0.347994D+00 -0.458429 -1.055571 Vib (Bot) 82 0.339282D+00 -0.469439 -1.080923 Vib (Bot) 83 0.325770D+00 -0.487090 -1.121565 Vib (Bot) 84 0.320119D+00 -0.494688 -1.139062 Vib (Bot) 85 0.301618D+00 -0.520543 -1.198594 Vib (Bot) 86 0.294381D+00 -0.531091 -1.222882 Vib (Bot) 87 0.281202D+00 -0.550981 -1.268681 Vib (Bot) 88 0.267277D+00 -0.573039 -1.319471 Vib (Bot) 89 0.252862D+00 -0.597117 -1.374912 Vib (Bot) 90 0.246289D+00 -0.608554 -1.401248 Vib (Bot) 91 0.243767D+00 -0.613025 -1.411542 Vib (Bot) 92 0.238839D+00 -0.621895 -1.431967 Vib (Bot) 93 0.236845D+00 -0.625537 -1.440351 Vib (V=0) 25.554749 58.841985 Vib (V=0) 1 0.197810D+02 1.296248 2.984722 Vib (V=0) 2 0.133739D+02 1.126259 2.593307 Vib (V=0) 3 0.107308D+02 1.030631 2.373115 Vib (V=0) 4 0.809986D+01 0.908477 2.091846 Vib (V=0) 5 0.717694D+01 0.855939 1.970872 Vib (V=0) 6 0.656674D+01 0.817350 1.882018 Vib (V=0) 7 0.647698D+01 0.811372 1.868254 Vib (V=0) 8 0.544851D+01 0.736278 1.695343 Vib (V=0) 9 0.483530D+01 0.684424 1.575943 Vib (V=0) 10 0.429876D+01 0.633343 1.458327 Vib (V=0) 11 0.403576D+01 0.605926 1.395195 Vib (V=0) 12 0.382803D+01 0.582975 1.342350 Vib (V=0) 13 0.361070D+01 0.557591 1.283901 Vib (V=0) 14 0.343596D+01 0.536049 1.234298 Vib (V=0) 15 0.332912D+01 0.522330 1.202709 Vib (V=0) 16 0.323537D+01 0.509923 1.174142 Vib (V=0) 17 0.313456D+01 0.496177 1.142490 Vib (V=0) 18 0.310827D+01 0.492519 1.134068 Vib (V=0) 19 0.286231D+01 0.456717 1.051629 Vib (V=0) 20 0.281745D+01 0.449857 1.035833 Vib (V=0) 21 0.270216D+01 0.431711 0.994052 Vib (V=0) 22 0.263501D+01 0.420782 0.968886 Vib (V=0) 23 0.244174D+01 0.387700 0.892713 Vib (V=0) 24 0.225457D+01 0.353063 0.812959 Vib (V=0) 25 0.222962D+01 0.348230 0.801829 Vib (V=0) 26 0.221032D+01 0.344454 0.793136 Vib (V=0) 27 0.218498D+01 0.339448 0.781607 Vib (V=0) 28 0.216325D+01 0.335107 0.771612 Vib (V=0) 29 0.211176D+01 0.324645 0.747523 Vib (V=0) 30 0.209811D+01 0.321829 0.741039 Vib (V=0) 31 0.202620D+01 0.306683 0.706164 Vib (V=0) 32 0.199987D+01 0.301001 0.693080 Vib (V=0) 33 0.197888D+01 0.296419 0.682531 Vib (V=0) 34 0.189364D+01 0.277296 0.638499 Vib (V=0) 35 0.184734D+01 0.266546 0.613744 Vib (V=0) 36 0.180571D+01 0.256648 0.590954 Vib (V=0) 37 0.178530D+01 0.251711 0.579586 Vib (V=0) 38 0.172100D+01 0.235780 0.542904 Vib (V=0) 39 0.170597D+01 0.231970 0.534132 Vib (V=0) 40 0.170097D+01 0.230697 0.531200 Vib (V=0) 41 0.165202D+01 0.218014 0.501997 Vib (V=0) 42 0.161003D+01 0.206833 0.476250 Vib (V=0) 43 0.159073D+01 0.201596 0.464193 Vib (V=0) 44 0.153415D+01 0.185868 0.427978 Vib (V=0) 45 0.153319D+01 0.185597 0.427352 Vib (V=0) 46 0.149432D+01 0.174445 0.401674 Vib (V=0) 47 0.145168D+01 0.161871 0.372722 Vib (V=0) 48 0.143260D+01 0.156124 0.359490 Vib (V=0) 49 0.140386D+01 0.147324 0.339227 Vib (V=0) 50 0.138827D+01 0.142473 0.328056 Vib (V=0) 51 0.137172D+01 0.137267 0.316068 Vib (V=0) 52 0.136255D+01 0.134351 0.309355 Vib (V=0) 53 0.136112D+01 0.133897 0.308310 Vib (V=0) 54 0.133280D+01 0.124765 0.287283 Vib (V=0) 55 0.132570D+01 0.122445 0.281940 Vib (V=0) 56 0.130912D+01 0.116980 0.269357 Vib (V=0) 57 0.128812D+01 0.109955 0.253180 Vib (V=0) 58 0.127991D+01 0.107178 0.246786 Vib (V=0) 59 0.127440D+01 0.105306 0.242476 Vib (V=0) 60 0.125898D+01 0.100021 0.230306 Vib (V=0) 61 0.124903D+01 0.096572 0.222365 Vib (V=0) 62 0.123653D+01 0.092205 0.212311 Vib (V=0) 63 0.122333D+01 0.087545 0.201580 Vib (V=0) 64 0.121223D+01 0.083585 0.192461 Vib (V=0) 65 0.120355D+01 0.080463 0.185272 Vib (V=0) 66 0.119410D+01 0.077039 0.177389 Vib (V=0) 67 0.118904D+01 0.075195 0.173143 Vib (V=0) 68 0.118201D+01 0.072622 0.167218 Vib (V=0) 69 0.118015D+01 0.071938 0.165643 Vib (V=0) 70 0.117156D+01 0.068764 0.158335 Vib (V=0) 71 0.116352D+01 0.065772 0.151446 Vib (V=0) 72 0.115472D+01 0.062475 0.143854 Vib (V=0) 73 0.114945D+01 0.060489 0.139282 Vib (V=0) 74 0.114545D+01 0.058976 0.135798 Vib (V=0) 75 0.114308D+01 0.058078 0.133728 Vib (V=0) 76 0.113452D+01 0.054813 0.126211 Vib (V=0) 77 0.112722D+01 0.052010 0.119758 Vib (V=0) 78 0.111996D+01 0.049201 0.113290 Vib (V=0) 79 0.111959D+01 0.049060 0.112966 Vib (V=0) 80 0.111925D+01 0.048928 0.112661 Vib (V=0) 81 0.110918D+01 0.045002 0.103620 Vib (V=0) 82 0.110425D+01 0.043066 0.099162 Vib (V=0) 83 0.109676D+01 0.040113 0.092363 Vib (V=0) 84 0.109370D+01 0.038897 0.089564 Vib (V=0) 85 0.108393D+01 0.035001 0.080593 Vib (V=0) 86 0.108022D+01 0.033514 0.077168 Vib (V=0) 87 0.107365D+01 0.030863 0.071064 Vib (V=0) 88 0.106695D+01 0.028146 0.064808 Vib (V=0) 89 0.106030D+01 0.025430 0.058554 Vib (V=0) 90 0.105737D+01 0.024226 0.055782 Vib (V=0) 91 0.105626D+01 0.023770 0.054732 Vib (V=0) 92 0.105412D+01 0.022888 0.052702 Vib (V=0) 93 0.105326D+01 0.022535 0.051889 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.887976D+09 8.948401 20.604456 Rotational 0.922588D+08 7.965008 18.340108 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003563 0.000027583 -0.000018205 2 6 -0.000013101 0.000038919 0.000018557 3 6 -0.000014375 -0.000004287 -0.000009050 4 6 -0.000001589 -0.000002594 -0.000004346 5 6 -0.000002220 0.000006941 0.000002905 6 1 0.000001662 -0.000000631 -0.000003548 7 1 -0.000001055 0.000003447 -0.000003473 8 1 -0.000003678 0.000000063 -0.000003648 9 1 0.000005268 -0.000004125 -0.000002409 10 8 -0.000002789 0.000001077 0.000001043 11 8 0.000046221 -0.000033417 -0.000024573 12 8 0.000002399 -0.000001686 0.000003795 13 1 -0.000001355 -0.000003229 0.000001203 14 8 -0.000004851 0.000007364 -0.000000945 15 1 0.000002203 0.000000537 0.000000698 16 6 0.000018339 -0.000047165 0.000002512 17 8 -0.000020979 0.000021175 -0.000003097 18 8 -0.000004743 0.000024615 -0.000010798 19 6 0.000006659 -0.000006476 -0.000002083 20 1 -0.000000196 0.000006073 0.000003931 21 1 -0.000001284 -0.000001723 0.000001270 22 1 0.000003622 0.000005741 0.000002161 23 6 -0.000022217 0.000006219 -0.000001784 24 6 -0.000064983 -0.000002696 -0.000054337 25 6 -0.000037516 -0.000016285 0.000011156 26 6 0.000003046 -0.000008887 -0.000007706 27 6 -0.000009200 -0.000002842 -0.000000846 28 1 0.000000588 -0.000002690 0.000001121 29 1 -0.000000292 0.000005715 0.000001512 30 1 0.000007843 0.000001265 0.000005159 31 1 -0.000000209 0.000000093 -0.000002324 32 1 0.000043627 0.000014376 0.000007355 33 8 0.000015399 -0.000005218 0.000036698 34 8 0.000034204 -0.000015122 -0.000000128 35 8 0.000010103 0.000004216 -0.000002386 36 1 0.000005200 -0.000016431 -0.000009765 37 8 0.000011618 0.000005079 0.000012591 38 1 -0.000001942 -0.000002089 -0.000001149 39 6 0.000024651 0.000011549 -0.000000907 40 8 -0.000007151 -0.000008059 0.000002676 41 8 -0.000011587 -0.000003232 -0.000009901 42 6 0.000000974 0.000003047 0.000022356 43 6 -0.000002418 -0.000025097 0.000006536 44 6 -0.000011016 0.000009823 0.000002907 45 6 -0.000004451 -0.000009660 -0.000005371 46 6 -0.000010499 -0.000002257 0.000012911 47 1 0.000000262 -0.000003972 0.000001754 48 1 0.000003506 0.000002340 0.000003811 49 1 -0.000000714 0.000005009 0.000001051 50 1 0.000003885 -0.000007524 -0.000001717 51 1 -0.000007662 0.000003478 -0.000003794 52 8 0.000002400 -0.000000146 -0.000015594 53 8 0.000002309 0.000005597 0.000002034 54 8 0.000002633 0.000001006 0.000003163 55 1 0.000005133 -0.000003111 0.000001869 56 8 0.000000208 0.000012616 0.000014821 57 1 -0.000000331 0.000002863 -0.000001663 58 6 0.000017708 -0.000006007 -0.000008399 59 8 -0.000003629 0.000008048 0.000000582 60 8 -0.000008492 -0.000002515 0.000003440 61 6 0.000000516 -0.000005014 -0.000003413 62 1 0.000003704 -0.000002698 -0.000001863 63 1 0.000001060 -0.000002516 -0.000003252 64 1 0.000000088 -0.000001559 -0.000002066 65 6 -0.000003692 -0.000005094 -0.000005149 66 6 0.000002912 0.000004728 0.000005380 67 6 0.000003544 -0.000006579 -0.000000192 68 6 0.000002165 0.000005663 0.000016354 69 6 0.000011684 -0.000001050 0.000009826 70 1 -0.000006471 0.000001089 0.000001275 71 1 0.000000901 0.000001830 0.000001849 72 1 0.000001874 0.000003585 -0.000001240 73 1 -0.000001514 -0.000000168 0.000001848 74 1 -0.000002464 0.000001427 0.000001574 75 8 -0.000002253 -0.000003832 -0.000008437 76 8 -0.000001847 0.000005885 -0.000001105 77 1 0.000000563 0.000002323 0.000000255 78 8 0.000000520 0.000002456 -0.000002415 79 1 -0.000000797 0.000000180 0.000000277 80 8 -0.000002898 0.000001823 -0.000004316 81 1 -0.000012683 0.000002146 -0.000012306 82 6 0.000004218 0.000011957 0.000001417 83 8 -0.000006935 -0.000003051 0.000002886 84 8 -0.000005735 -0.000007699 0.000003146 85 6 0.000000393 0.000010955 0.000003079 86 1 -0.000001136 0.000001233 0.000003916 87 1 -0.000001355 0.000001770 0.000004278 88 1 -0.000001638 0.000001392 0.000004414 89 6 0.000003398 -0.000007339 -0.000008242 90 1 0.000000327 -0.000000366 -0.000002862 91 1 0.000000528 0.000000682 -0.000004326 92 1 0.000000107 -0.000001303 -0.000003205 93 19 0.000004210 -0.000009555 0.000022985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064983 RMS 0.000011232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 23 23:24:38 2014, MaxMem= 1048576000 cpu: 3.8 (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 0.000076669 RMS 0.000011852 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 --- 0.00067 0.00135 0.00189 0.00205 0.00211 Eigenvalues --- 0.00216 0.00231 0.00288 0.00323 0.00370 Eigenvalues --- 0.00406 0.00428 0.00471 0.00494 0.00502 Eigenvalues --- 0.00512 0.00578 0.00605 0.00637 0.00718 Eigenvalues --- 0.00753 0.00798 0.00843 0.00862 0.00888 Eigenvalues --- 0.00962 0.01081 0.01259 0.01279 0.01342 Eigenvalues --- 0.01455 0.01663 0.01711 0.01780 0.02120 Eigenvalues --- 0.02222 0.02353 0.02380 0.02445 0.02683 Eigenvalues --- 0.02905 0.03005 0.03145 0.03304 0.03407 Eigenvalues --- 0.03758 0.03871 0.04212 0.04260 0.04300 Eigenvalues --- 0.04446 0.04487 0.04570 0.04667 0.04836 Eigenvalues --- 0.04928 0.04952 0.05048 0.05084 0.05244 Eigenvalues --- 0.05292 0.05371 0.05390 0.05478 0.05537 Eigenvalues --- 0.05562 0.05616 0.05706 0.05815 0.05916 Eigenvalues --- 0.05989 0.06030 0.06115 0.06271 0.06332 Eigenvalues --- 0.06500 0.06554 0.06632 0.06676 0.06777 Eigenvalues --- 0.06835 0.06937 0.07015 0.07106 0.07153 Eigenvalues --- 0.07291 0.07368 0.07409 0.07586 0.07827 Eigenvalues --- 0.07878 0.07909 0.08192 0.08296 0.08539 Eigenvalues --- 0.08566 0.08577 0.08743 0.08782 0.08811 Eigenvalues --- 0.08845 0.08858 0.09050 0.09245 0.09967 Eigenvalues --- 0.10112 0.10434 0.10720 0.10918 0.11335 Eigenvalues --- 0.11440 0.11605 0.11869 0.12674 0.12915 Eigenvalues --- 0.12978 0.13044 0.13092 0.13169 0.13217 Eigenvalues --- 0.14193 0.14727 0.15191 0.15739 0.16262 Eigenvalues --- 0.16432 0.16633 0.16790 0.16795 0.16919 Eigenvalues --- 0.17143 0.17564 0.17641 0.17862 0.18226 Eigenvalues --- 0.18288 0.18427 0.18642 0.18702 0.18782 Eigenvalues --- 0.18789 0.18816 0.18832 0.19041 0.19076 Eigenvalues --- 0.19084 0.19102 0.19301 0.19346 0.19558 Eigenvalues --- 0.19802 0.19939 0.20054 0.20251 0.20456 Eigenvalues --- 0.20609 0.20829 0.21123 0.21347 0.21383 Eigenvalues --- 0.21775 0.22085 0.22406 0.22548 0.22691 Eigenvalues --- 0.22895 0.23015 0.23260 0.23303 0.23706 Eigenvalues --- 0.23935 0.24063 0.24177 0.24319 0.24507 Eigenvalues --- 0.24894 0.25327 0.25582 0.25734 0.25773 Eigenvalues --- 0.26061 0.26398 0.26582 0.27232 0.28018 Eigenvalues --- 0.28270 0.29022 0.29974 0.30086 0.30296 Eigenvalues --- 0.30667 0.30827 0.30977 0.31318 0.31814 Eigenvalues --- 0.32079 0.32267 0.32368 0.32504 0.32582 Eigenvalues --- 0.32653 0.32709 0.32822 0.33001 0.33378 Eigenvalues --- 0.33459 0.33607 0.33624 0.33828 0.33898 Eigenvalues --- 0.33994 0.34142 0.34253 0.34505 0.34546 Eigenvalues --- 0.34611 0.34654 0.34693 0.34754 0.34931 Eigenvalues --- 0.34950 0.34999 0.35169 0.35291 0.35414 Eigenvalues --- 0.35524 0.35860 0.36164 0.36209 0.36487 Eigenvalues --- 0.36570 0.36715 0.36781 0.36853 0.37272 Eigenvalues --- 0.37519 0.37822 0.38053 0.38258 0.38556 Eigenvalues --- 0.38665 0.39118 0.39433 0.40037 0.40310 Eigenvalues --- 0.40379 0.41200 0.41405 0.43582 0.45593 Eigenvalues --- 0.46334 0.47440 0.47863 0.47961 0.49138 Eigenvalues --- 0.49802 0.49880 0.50228 0.50475 0.50556 Eigenvalues --- 0.50584 0.50659 0.54410 0.56474 0.57680 Eigenvalues --- 0.70336 0.74273 0.84415 0.86354 0.86612 Eigenvalues --- 0.90829 1.51622 2.01750 Angle between quadratic step and forces= 79.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075711 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.94D-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 2.53438 0.00001 0.00000 0.00001 0.00001 2.53439 R2 2.56807 -0.00003 0.00000 -0.00007 -0.00007 2.56800 R3 2.84087 0.00000 0.00000 -0.00001 -0.00001 2.84087 R4 2.90480 0.00000 0.00000 -0.00004 -0.00004 2.90476 R5 2.05751 0.00000 0.00000 0.00002 0.00002 2.05753 R6 2.74038 -0.00002 0.00000 -0.00005 -0.00005 2.74034 R7 2.65348 -0.00003 0.00000 -0.00003 -0.00003 2.65346 R8 2.89081 0.00000 0.00000 0.00002 0.00002 2.89082 R9 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 R10 2.67040 0.00000 0.00000 0.00000 0.00000 2.67040 R11 2.85312 0.00002 0.00000 0.00003 0.00003 2.85315 R12 2.07371 0.00000 0.00000 0.00001 0.00001 2.07372 R13 2.70184 0.00000 0.00000 -0.00002 -0.00002 2.70182 R14 2.04770 0.00000 0.00000 0.00001 0.00001 2.04771 R15 2.72623 -0.00003 0.00000 -0.00009 -0.00009 2.72614 R16 1.83596 -0.00001 0.00000 -0.00001 -0.00001 1.83595 R17 1.83263 0.00000 0.00000 0.00000 0.00000 1.83264 R18 2.52314 0.00000 0.00000 -0.00007 -0.00007 2.52307 R19 2.30755 0.00002 0.00000 0.00002 0.00002 2.30757 R20 2.72551 0.00000 0.00000 0.00002 0.00002 2.72553 R21 2.06169 0.00000 0.00000 -0.00002 -0.00002 2.06166 R22 2.06139 0.00000 0.00000 0.00002 0.00002 2.06140 R23 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R24 2.94872 -0.00002 0.00000 -0.00008 -0.00008 2.94864 R25 2.06906 0.00000 0.00000 -0.00001 -0.00001 2.06905 R26 2.67969 0.00002 0.00000 0.00005 0.00005 2.67974 R27 2.90486 0.00000 0.00000 0.00000 0.00000 2.90486 R28 2.91287 0.00001 0.00000 0.00002 0.00002 2.91289 R29 2.06313 0.00001 0.00000 -0.00002 -0.00002 2.06311 R30 2.70263 0.00000 0.00000 -0.00017 -0.00017 2.70246 R31 2.65070 0.00001 0.00000 0.00013 0.00013 2.65083 R32 2.91381 -0.00003 0.00000 -0.00006 -0.00006 2.91374 R33 2.07450 0.00000 0.00000 -0.00001 -0.00001 2.07450 R34 2.67258 0.00002 0.00000 0.00004 0.00004 2.67262 R35 2.89230 -0.00001 0.00000 0.00000 0.00000 2.89230 R36 2.08072 0.00000 0.00000 -0.00001 -0.00001 2.08071 R37 2.67770 -0.00001 0.00000 -0.00001 -0.00001 2.67769 R38 2.06748 0.00000 0.00000 0.00001 0.00001 2.06749 R39 5.41189 0.00000 0.00000 -0.00092 -0.00092 5.41098 R40 2.71931 -0.00003 0.00000 -0.00013 -0.00013 2.71918 R41 1.85246 0.00000 0.00000 0.00000 0.00000 1.85246 R42 1.83650 0.00000 0.00000 -0.00001 -0.00001 1.83649 R43 2.51668 0.00000 0.00000 0.00002 0.00002 2.51670 R44 2.30076 -0.00001 0.00000 -0.00003 -0.00003 2.30073 R45 2.73515 -0.00001 0.00000 -0.00002 -0.00002 2.73513 R46 2.91158 0.00000 0.00000 0.00003 0.00003 2.91161 R47 2.07353 0.00000 0.00000 0.00001 0.00001 2.07354 R48 2.70186 -0.00002 0.00000 -0.00006 -0.00006 2.70180 R49 2.88146 0.00000 0.00000 0.00000 0.00000 2.88146 R50 2.89275 -0.00001 0.00000 -0.00004 -0.00004 2.89271 R51 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 R52 2.72361 0.00000 0.00000 0.00004 0.00004 2.72365 R53 2.63968 0.00000 0.00000 -0.00001 -0.00001 2.63967 R54 2.92999 0.00000 0.00000 0.00001 0.00001 2.93000 R55 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 R56 2.67954 0.00001 0.00000 0.00002 0.00002 2.67955 R57 2.92345 -0.00002 0.00000 -0.00005 -0.00005 2.92340 R58 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 R59 2.69858 -0.00001 0.00000 -0.00001 -0.00001 2.69857 R60 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R61 2.72209 0.00000 0.00000 -0.00001 -0.00001 2.72208 R62 1.83915 0.00000 0.00000 0.00000 0.00000 1.83916 R63 1.83472 0.00000 0.00000 -0.00001 -0.00001 1.83472 R64 2.55317 0.00001 0.00000 0.00002 0.00002 2.55319 R65 2.27986 0.00000 0.00000 0.00000 0.00000 2.27986 R66 2.73711 0.00000 0.00000 -0.00001 -0.00001 2.73709 R67 2.06188 0.00000 0.00000 0.00001 0.00001 2.06189 R68 2.06243 0.00000 0.00000 -0.00001 -0.00001 2.06242 R69 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R70 2.89169 -0.00002 0.00000 -0.00005 -0.00005 2.89164 R71 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 R72 2.68776 0.00000 0.00000 0.00001 0.00001 2.68777 R73 2.89128 -0.00001 0.00000 -0.00002 -0.00002 2.89126 R74 2.91043 0.00000 0.00000 -0.00001 -0.00001 2.91042 R75 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 R76 2.67517 0.00001 0.00000 0.00002 0.00002 2.67518 R77 2.67282 0.00000 0.00000 0.00000 0.00000 2.67282 R78 2.91187 0.00000 0.00000 0.00001 0.00001 2.91188 R79 2.07017 0.00000 0.00000 -0.00001 -0.00001 2.07016 R80 2.66345 0.00000 0.00000 0.00001 0.00001 2.66346 R81 2.90869 0.00001 0.00000 0.00003 0.00003 2.90872 R82 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 R83 2.69321 0.00002 0.00000 0.00003 0.00003 2.69324 R84 2.07085 0.00000 0.00000 0.00001 0.00001 2.07085 R85 1.83445 0.00000 0.00000 0.00000 0.00000 1.83445 R86 1.83875 0.00000 0.00000 0.00000 0.00000 1.83875 R87 1.84632 0.00001 0.00000 0.00002 0.00002 1.84635 R88 2.51775 -0.00001 0.00000 -0.00001 -0.00001 2.51774 R89 2.29662 0.00001 0.00000 0.00001 0.00001 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File lengths (MBytes): RWF= 8210 Int= 0 D2E= 0 Chk= 64 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 23:24:38 2014.