Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41546/Gau-27885.inp -scrdir=/home/scan-user-1/run/41546/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 27886. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 17-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5345185.cx1/rwf ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 H 10 B10 3 A9 1 D8 0 C 10 B11 3 A10 1 D9 0 H 12 B12 10 A11 3 D10 0 C 12 B13 10 A12 3 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07585 B2 1.38935 B3 1.076 B4 1.07429 B5 1.3892 B6 1.07593 B7 1.07419 B8 2.45721 B9 2.02026 B10 1.07428 B11 1.38935 B12 1.07585 B13 1.3892 B14 1.07599 B15 1.07426 A1 118.18559 A2 119.00878 A3 118.87312 A4 120.50498 A5 118.99648 A6 118.87759 A7 127.34079 A8 101.86605 A9 96.45578 A10 101.84579 A11 118.18929 A12 120.50407 A13 119.01007 A14 118.88449 D1 18.10377 D2 164.51215 D3 -35.81908 D4 -177.76177 D5 35.83245 D6 67.2967 D7 68.44929 D8 66.37243 D9 -54.96648 D10 -91.2338 D11 68.45443 D12 -177.76261 D13 35.80224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.0203 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.3924 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.457 calculate D2E/DX2 analytically ! ! R10 R(5,10) 2.3919 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.457 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.392 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4573 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3922 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3894 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1856 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1868 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.505 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0088 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8731 calculate D2E/DX2 analytically ! ! A6 A(1,3,9) 127.3408 calculate D2E/DX2 analytically ! ! A7 A(1,3,10) 101.866 calculate D2E/DX2 analytically ! ! A8 A(1,3,11) 90.5164 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8143 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 87.0812 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 85.5467 calculate D2E/DX2 analytically ! ! A12 A(5,3,9) 82.2469 calculate D2E/DX2 analytically ! ! A13 A(5,3,11) 122.6521 calculate D2E/DX2 analytically ! ! A14 A(9,3,11) 43.5872 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.9965 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.8776 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 101.85 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 127.3291 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 90.5041 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8198 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 87.0954 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 85.5451 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 82.2527 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 122.6664 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5922 calculate D2E/DX2 analytically ! ! A26 A(3,10,12) 101.8458 calculate D2E/DX2 analytically ! ! A27 A(4,10,5) 43.593 calculate D2E/DX2 analytically ! ! A28 A(4,10,9) 87.0912 calculate D2E/DX2 analytically ! ! A29 A(4,10,11) 82.2769 calculate D2E/DX2 analytically ! ! A30 A(4,10,12) 127.3239 calculate D2E/DX2 analytically ! ! A31 A(5,10,9) 85.5499 calculate D2E/DX2 analytically ! ! A32 A(5,10,11) 122.6889 calculate D2E/DX2 analytically ! ! A33 A(5,10,12) 90.4974 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 113.8155 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 119.0066 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 118.8628 calculate D2E/DX2 analytically ! ! A37 A(10,12,13) 118.1893 calculate D2E/DX2 analytically ! ! A38 A(10,12,14) 120.5041 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.19 calculate D2E/DX2 analytically ! ! A40 A(6,14,12) 101.8583 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5854 calculate D2E/DX2 analytically ! ! A42 A(7,14,12) 127.3298 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 87.076 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 82.2384 calculate D2E/DX2 analytically ! ! A45 A(8,14,12) 90.5119 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 85.5294 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 122.647 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 119.0101 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 118.8845 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.816 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.1038 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5121 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) -92.3721 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,10) -91.2195 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,11) -67.0898 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.7725 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -35.8191 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,9) 67.2967 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,10) 68.4493 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,11) 92.579 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -18.0932 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -164.499 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) 91.2297 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) 92.3815 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) 67.0921 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -177.7618 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 35.8324 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -68.4389 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) -67.2871 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -92.5765 calculate D2E/DX2 analytically ! ! D21 D(1,3,10,12) -54.9665 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,12) 54.9691 calculate D2E/DX2 analytically ! ! D23 D(3,10,12,13) -91.2338 calculate D2E/DX2 analytically ! ! D24 D(3,10,12,14) 68.4544 calculate D2E/DX2 analytically ! ! D25 D(4,10,12,13) -92.3836 calculate D2E/DX2 analytically ! ! D26 D(4,10,12,14) 67.3046 calculate D2E/DX2 analytically ! ! D27 D(5,10,12,13) -67.0961 calculate D2E/DX2 analytically ! ! D28 D(5,10,12,14) 92.5921 calculate D2E/DX2 analytically ! ! D29 D(9,10,12,13) 18.0905 calculate D2E/DX2 analytically ! ! D30 D(9,10,12,14) 177.7788 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,13) 164.4788 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,14) -35.833 calculate D2E/DX2 analytically ! ! D33 D(10,12,14,6) -68.4592 calculate D2E/DX2 analytically ! ! D34 D(10,12,14,7) -67.3032 calculate D2E/DX2 analytically ! ! D35 D(10,12,14,8) -92.5914 calculate D2E/DX2 analytically ! ! D36 D(10,12,14,15) -177.7626 calculate D2E/DX2 analytically ! ! D37 D(10,12,14,16) 35.8022 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,6) 91.2289 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 92.3849 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,8) 67.0967 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0745 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.5097 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075850 3 6 0 1.224601 0.000000 -0.656229 4 1 0 2.106992 -0.292409 -0.114322 5 1 0 1.253628 -0.251212 -1.700334 6 6 0 -1.151676 0.415864 -0.656186 7 1 0 -2.080739 0.440613 -0.114095 8 1 0 -1.264435 0.189309 -1.700144 9 1 0 2.500112 1.951914 -1.431473 10 6 0 1.570883 1.976643 -0.889529 11 1 0 1.683486 2.203589 0.154451 12 6 0 0.419065 2.392463 -1.545815 13 1 0 0.419066 2.392534 -2.621662 14 6 0 -0.805355 2.392678 -0.889564 15 1 0 -1.687796 2.684844 -1.431490 16 1 0 -0.834465 2.643832 0.154519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389347 2.121261 0.000000 4 H 2.130256 2.437505 1.076002 0.000000 5 H 2.127398 3.056450 1.074292 1.801489 0.000000 6 C 1.389201 2.121143 2.412392 3.378489 2.705683 7 H 2.129937 2.437126 3.378362 4.251402 3.756698 8 H 2.127234 3.056268 2.705716 3.756782 2.556306 9 H 3.479892 4.043167 2.457214 2.631809 2.545540 10 C 2.676948 3.199610 2.020262 2.457022 2.391943 11 H 2.777370 2.922141 2.392401 2.545900 3.106614 12 C 2.879069 3.573881 2.676590 3.479485 2.776579 13 H 3.573926 4.423961 3.199380 4.042867 2.921426 14 C 2.676720 3.199431 3.146438 4.036392 3.447740 15 H 3.479398 4.042747 4.036270 4.999939 4.164694 16 H 2.776698 2.921477 3.447740 4.164848 4.022672 6 7 8 9 10 6 C 0.000000 7 H 1.075934 0.000000 8 H 1.074192 1.801404 0.000000 9 H 4.036840 5.000372 4.165427 0.000000 10 C 3.146872 4.036710 3.448288 1.076003 0.000000 11 H 3.448367 4.165285 4.023318 1.801492 1.074281 12 C 2.676865 3.479736 2.777027 2.130239 1.389353 13 H 3.199617 4.043132 2.921913 2.437509 2.121304 14 C 2.020445 2.457339 2.392202 3.378469 2.412383 15 H 2.456988 2.631826 2.545409 4.251560 3.378500 16 H 2.392008 2.545491 3.106337 3.756798 2.705712 11 12 13 14 15 11 H 0.000000 12 C 2.127284 0.000000 13 H 3.056348 1.075848 0.000000 14 C 2.705559 1.389197 2.121172 0.000000 15 H 3.756642 2.130122 2.437381 1.075987 0.000000 16 H 2.556148 2.127359 3.056415 1.074261 1.801467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412558 0.003430 0.277545 2 1 0 1.804336 0.004439 1.279525 3 6 0 0.973855 1.208570 -0.256742 4 1 0 1.295399 2.128991 0.198466 5 1 0 0.819251 1.280074 -1.317444 6 6 0 0.980117 -1.203814 -0.256717 7 1 0 1.306361 -2.122396 0.198701 8 1 0 0.826083 -1.276223 -1.317340 9 1 0 -1.306290 2.122600 -0.198515 10 6 0 -0.980055 1.203858 0.256748 11 1 0 -0.826346 1.276044 1.317523 12 6 0 -1.412468 -0.003519 -0.277632 13 1 0 -1.804310 -0.004538 -1.279583 14 6 0 -0.973984 -1.208517 0.256764 15 1 0 -1.295303 -2.128946 -0.198552 16 1 0 -0.819320 -1.280094 1.317421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906607 4.0338405 2.4716425 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7602328619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554472079 A.U. after 13 cycles Convg = 0.4789D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.62D-07 9.10D-05. 12 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.23D-10 2.08D-06. Inverted reduced A of dimension 192 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18066 -10.18064 -10.18063 -10.18061 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69867 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40537 -0.37428 -0.36276 -0.35922 -0.35146 Alpha occ. eigenvalues -- -0.33794 -0.25146 -0.19863 Alpha virt. eigenvalues -- 0.00313 0.05042 0.11106 0.11487 0.13349 Alpha virt. eigenvalues -- 0.14416 0.15287 0.15850 0.19327 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20555 0.22948 0.31505 0.32010 Alpha virt. eigenvalues -- 0.36212 0.36527 0.50414 0.50720 0.51346 Alpha virt. eigenvalues -- 0.52542 0.57458 0.57526 0.60769 0.63211 Alpha virt. eigenvalues -- 0.63414 0.65706 0.67289 0.73336 0.75330 Alpha virt. eigenvalues -- 0.80034 0.81748 0.82564 0.85337 0.87111 Alpha virt. eigenvalues -- 0.87619 0.88490 0.91304 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96028 0.97171 0.99104 1.07664 1.17186 Alpha virt. eigenvalues -- 1.18929 1.22740 1.23588 1.37999 1.39786 Alpha virt. eigenvalues -- 1.41907 1.54301 1.56237 1.56335 1.73333 Alpha virt. eigenvalues -- 1.74432 1.74771 1.79717 1.81794 1.90164 Alpha virt. eigenvalues -- 1.99381 2.02590 2.04830 2.07421 2.08761 Alpha virt. eigenvalues -- 2.10249 2.24499 2.27062 2.27316 2.27765 Alpha virt. eigenvalues -- 2.30192 2.30999 2.33059 2.50892 2.54258 Alpha virt. eigenvalues -- 2.60298 2.60518 2.77894 2.81347 2.86797 Alpha virt. eigenvalues -- 2.89752 4.17398 4.27039 4.28237 4.41850 Alpha virt. eigenvalues -- 4.42270 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786361 0.379947 0.566608 -0.028266 -0.033453 0.566748 2 H 0.379947 0.617843 -0.054913 -0.007556 0.005998 -0.054918 3 C 0.566608 -0.054913 5.088264 0.362197 0.377032 -0.046247 4 H -0.028266 -0.007556 0.362197 0.574626 -0.042440 0.005824 5 H -0.033453 0.005998 0.377032 -0.042440 0.571835 -0.009270 6 C 0.566748 -0.054918 -0.046247 0.005824 -0.009270 5.088273 7 H -0.028279 -0.007564 0.005827 -0.000231 -0.000096 0.362205 8 H -0.033448 0.006000 -0.009276 -0.000096 0.005320 0.377051 9 H 0.001938 -0.000045 -0.008709 -0.000772 -0.002027 0.000595 10 C -0.038307 -0.001122 0.137464 -0.008711 -0.020653 -0.023381 11 H -0.006978 0.001550 -0.020629 -0.002027 0.002260 -0.000204 12 C -0.052453 -0.000375 -0.038336 0.001938 -0.006985 -0.038317 13 H -0.000374 0.000027 -0.001122 -0.000045 0.001552 -0.001124 14 C -0.038337 -0.001123 -0.023400 0.000596 -0.000205 0.137279 15 H 0.001938 -0.000045 0.000595 -0.000002 -0.000045 -0.008700 16 H -0.006985 0.001552 -0.000205 -0.000045 0.000080 -0.020639 7 8 9 10 11 12 1 C -0.028279 -0.033448 0.001938 -0.038307 -0.006978 -0.052453 2 H -0.007564 0.006000 -0.000045 -0.001122 0.001550 -0.000375 3 C 0.005827 -0.009276 -0.008709 0.137464 -0.020629 -0.038336 4 H -0.000231 -0.000096 -0.000772 -0.008711 -0.002027 0.001938 5 H -0.000096 0.005320 -0.002027 -0.020653 0.002260 -0.006985 6 C 0.362205 0.377051 0.000595 -0.023381 -0.000204 -0.038317 7 H 0.574630 -0.042448 -0.000002 0.000594 -0.000044 0.001939 8 H -0.042448 0.571780 -0.000044 -0.000204 0.000080 -0.006984 9 H -0.000002 -0.000044 0.574622 0.362200 -0.042437 -0.028270 10 C 0.000594 -0.000204 0.362200 5.088300 0.377031 0.566567 11 H -0.000044 0.000080 -0.042437 0.377031 0.571800 -0.033454 12 C 0.001939 -0.006984 -0.028270 0.566567 -0.033454 4.786366 13 H -0.000045 0.001550 -0.007555 -0.054918 0.005998 0.379948 14 C -0.008689 -0.020631 0.005824 -0.046239 -0.009274 0.566773 15 H -0.000772 -0.002029 -0.000231 0.005825 -0.000096 -0.028270 16 H -0.002028 0.002260 -0.000096 -0.009273 0.005321 -0.033449 13 14 15 16 1 C -0.000374 -0.038337 0.001938 -0.006985 2 H 0.000027 -0.001123 -0.000045 0.001552 3 C -0.001122 -0.023400 0.000595 -0.000205 4 H -0.000045 0.000596 -0.000002 -0.000045 5 H 0.001552 -0.000205 -0.000045 0.000080 6 C -0.001124 0.137279 -0.008700 -0.020639 7 H -0.000045 -0.008689 -0.000772 -0.002028 8 H 0.001550 -0.020631 -0.002029 0.002260 9 H -0.007555 0.005824 -0.000231 -0.000096 10 C -0.054918 -0.046239 0.005825 -0.009273 11 H 0.005998 -0.009274 -0.000096 0.005321 12 C 0.379948 0.566773 -0.028270 -0.033449 13 H 0.617822 -0.054909 -0.007559 0.005998 14 C -0.054909 5.088252 0.362202 0.377045 15 H -0.007559 0.362202 0.574625 -0.042448 16 H 0.005998 0.377045 -0.042448 0.571802 Mulliken atomic charges: 1 1 C -0.036661 2 H 0.114744 3 C -0.335150 4 H 0.145009 5 H 0.151096 6 C -0.335175 7 H 0.145004 8 H 0.151120 9 H 0.145009 10 C -0.335173 11 H 0.151104 12 C -0.036638 13 H 0.114756 14 C -0.335165 15 H 0.145013 16 H 0.151108 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078083 3 C -0.039045 6 C -0.039051 10 C -0.039060 12 C 0.078117 14 C -0.039044 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.409397 2 H 0.421592 3 C -0.870228 4 H 0.496899 5 H 0.367130 6 C -0.870132 7 H 0.496893 8 H 0.367223 9 H 0.496947 10 C -0.870180 11 H 0.367229 12 C -0.409510 13 H 0.421644 14 C -0.870135 15 H 0.496853 16 H 0.367171 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012195 2 H 0.000000 3 C -0.006198 4 H 0.000000 5 H 0.000000 6 C -0.006016 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.006004 11 H 0.000000 12 C 0.012135 13 H 0.000000 14 C -0.006111 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0001 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2003 YY= -35.4640 ZZ= -36.1381 XY= -0.0184 XZ= 1.7064 YZ= 0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2662 YY= 2.4702 ZZ= 1.7960 XY= -0.0184 XZ= 1.7064 YZ= 0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0008 ZZZ= 0.0002 XYY= -0.0003 XXY= 0.0011 XXZ= 0.0004 XZZ= -0.0009 YZZ= -0.0013 YYZ= -0.0001 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7073 YYYY= -312.4349 ZZZZ= -90.7500 XXXY= -0.1180 XXXZ= 10.3642 YYYX= -0.0352 YYYZ= 0.0265 ZZZX= 1.5172 ZZZY= 0.0049 XXYY= -110.9282 XXZZ= -72.9740 YYZZ= -69.1449 XXYZ= 0.0097 YYXZ= 3.5261 ZZXY= -0.0057 N-N= 2.317602328619D+02 E-N=-1.005915756545D+03 KE= 2.325127650696D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.993 -0.003 120.962 11.615 0.030 77.538 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001625566 -0.009744623 -0.000560746 2 1 0.000204114 0.001145963 0.010099188 3 6 0.003311564 0.006494736 0.001737862 4 1 0.007461575 -0.003829513 0.003921038 5 1 0.000554124 -0.002858630 -0.008825119 6 6 -0.000907786 0.007189123 0.001767680 7 1 -0.008371309 -0.001042965 0.003933178 8 1 -0.001499556 -0.002495247 -0.008898782 9 1 0.008318485 0.001053638 -0.003919628 10 6 0.000871828 -0.007227594 -0.001743363 11 1 0.001498116 0.002474633 0.008842789 12 6 0.001763728 0.009756934 0.000564399 13 1 -0.000203999 -0.001157520 -0.010099775 14 6 -0.003356863 -0.006452244 -0.001739595 15 1 -0.007470912 0.003835603 -0.003924821 16 1 -0.000547540 0.002857706 0.008845697 ------------------------------------------------------------------- Cartesian Forces: Max 0.010099775 RMS 0.005240655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012700799 RMS 0.003465708 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01879 0.00441 0.00597 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01659 0.01741 0.01866 Eigenvalues --- 0.02005 0.02194 0.02230 0.02262 0.02427 Eigenvalues --- 0.04112 0.05684 0.06677 0.07346 0.07744 Eigenvalues --- 0.08721 0.08822 0.09132 0.09298 0.11268 Eigenvalues --- 0.11504 0.11997 0.13908 0.28112 0.28268 Eigenvalues --- 0.30286 0.31164 0.31405 0.32054 0.32928 Eigenvalues --- 0.35681 0.37420 0.37709 0.38086 0.42274 Eigenvalues --- 0.49323 0.52020 Eigenvectors required to have negative eigenvalues: R7 R13 R6 R16 R9 1 -0.35933 0.35922 -0.22691 0.22690 -0.22685 R14 R8 R10 R17 R15 1 0.22678 -0.13756 -0.13746 0.13743 0.13736 RFO step: Lambda0=7.047802290D-09 Lambda=-4.41786916D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01402651 RMS(Int)= 0.00039094 Iteration 2 RMS(Cart)= 0.00022304 RMS(Int)= 0.00021655 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01011 0.00000 0.02602 0.02602 2.05908 R2 2.62549 0.01261 0.00000 0.02785 0.02785 2.65334 R3 2.62521 0.01270 0.00000 0.02814 0.02814 2.65335 R4 2.03335 0.00666 0.00000 0.02388 0.02395 2.05730 R5 2.03012 0.00789 0.00000 0.02465 0.02466 2.05478 R6 4.64346 0.00271 0.00000 0.01580 0.01577 4.65923 R7 3.81774 -0.00206 0.00000 -0.04090 -0.04106 3.77668 R8 4.52098 0.00096 0.00000 -0.00417 -0.00410 4.51688 R9 4.64310 0.00272 0.00000 0.01605 0.01602 4.65912 R10 4.52012 0.00097 0.00000 -0.00357 -0.00351 4.51661 R11 2.03322 0.00671 0.00000 0.02400 0.02407 2.05729 R12 2.02993 0.00794 0.00000 0.02483 0.02484 2.05477 R13 3.81809 -0.00205 0.00000 -0.04131 -0.04148 3.77661 R14 4.64303 0.00273 0.00000 0.01602 0.01599 4.65902 R15 4.52024 0.00097 0.00000 -0.00373 -0.00366 4.51658 R16 4.64370 0.00272 0.00000 0.01552 0.01549 4.65918 R17 4.52061 0.00098 0.00000 -0.00392 -0.00385 4.51675 R18 2.03335 0.00667 0.00000 0.02388 0.02395 2.05730 R19 2.03010 0.00790 0.00000 0.02468 0.02469 2.05479 R20 2.62550 0.01263 0.00000 0.02786 0.02786 2.65336 R21 2.03306 0.01011 0.00000 0.02602 0.02602 2.05908 R22 2.62520 0.01267 0.00000 0.02812 0.02812 2.65332 R23 2.03332 0.00667 0.00000 0.02390 0.02397 2.05729 R24 2.03006 0.00790 0.00000 0.02470 0.02472 2.05477 A1 2.06273 -0.00005 0.00000 -0.00560 -0.00589 2.05684 A2 2.06275 -0.00005 0.00000 -0.00560 -0.00588 2.05687 A3 2.10321 -0.00007 0.00000 -0.00412 -0.00468 2.09853 A4 2.07710 0.00101 0.00000 -0.00601 -0.00656 2.07053 A5 2.07473 -0.00018 0.00000 -0.00958 -0.01003 2.06470 A6 2.22252 0.00189 0.00000 0.02102 0.02091 2.24343 A7 1.77790 0.00062 0.00000 0.01918 0.01922 1.79711 A8 1.57981 -0.00022 0.00000 0.01876 0.01886 1.59867 A9 1.98643 -0.00098 0.00000 -0.01515 -0.01569 1.97074 A10 1.51985 -0.00121 0.00000 0.01833 0.01825 1.53810 A11 1.49307 -0.00021 0.00000 0.01842 0.01843 1.51150 A12 1.43548 -0.00101 0.00000 0.00957 0.00969 1.44517 A13 2.14068 0.00101 0.00000 0.01673 0.01665 2.15733 A14 0.76074 0.00228 0.00000 0.00444 0.00423 0.76497 A15 2.07688 0.00104 0.00000 -0.00583 -0.00640 2.07048 A16 2.07481 -0.00018 0.00000 -0.00971 -0.01015 2.06466 A17 1.77762 0.00063 0.00000 0.01946 0.01950 1.79711 A18 2.22231 0.00189 0.00000 0.02126 0.02115 2.24346 A19 1.57959 -0.00021 0.00000 0.01899 0.01908 1.59868 A20 1.98653 -0.00099 0.00000 -0.01528 -0.01582 1.97071 A21 1.52010 -0.00124 0.00000 0.01816 0.01807 1.53817 A22 1.49304 -0.00022 0.00000 0.01847 0.01848 1.51153 A23 1.43558 -0.00102 0.00000 0.00957 0.00969 1.44527 A24 2.14093 0.00099 0.00000 0.01663 0.01655 2.15749 A25 0.76083 0.00228 0.00000 0.00440 0.00418 0.76501 A26 1.77754 0.00064 0.00000 0.01949 0.01953 1.79707 A27 0.76084 0.00228 0.00000 0.00438 0.00416 0.76500 A28 1.52003 -0.00122 0.00000 0.01821 0.01813 1.53816 A29 1.43600 -0.00102 0.00000 0.00920 0.00932 1.44532 A30 2.22222 0.00191 0.00000 0.02129 0.02119 2.24341 A31 1.49313 -0.00022 0.00000 0.01838 0.01840 1.51153 A32 2.14132 0.00099 0.00000 0.01628 0.01620 2.15752 A33 1.57948 -0.00021 0.00000 0.01905 0.01915 1.59863 A34 1.98646 -0.00099 0.00000 -0.01520 -0.01573 1.97073 A35 2.07706 0.00101 0.00000 -0.00600 -0.00656 2.07050 A36 2.07455 -0.00017 0.00000 -0.00947 -0.00991 2.06464 A37 2.06279 -0.00005 0.00000 -0.00562 -0.00591 2.05688 A38 2.10319 -0.00007 0.00000 -0.00411 -0.00467 2.09852 A39 2.06280 -0.00006 0.00000 -0.00566 -0.00595 2.05685 A40 1.77776 0.00062 0.00000 0.01932 0.01935 1.79712 A41 0.76071 0.00229 0.00000 0.00448 0.00427 0.76498 A42 2.22232 0.00190 0.00000 0.02122 0.02111 2.24343 A43 1.51976 -0.00122 0.00000 0.01842 0.01833 1.53810 A44 1.43533 -0.00101 0.00000 0.00973 0.00984 1.44518 A45 1.57973 -0.00022 0.00000 0.01885 0.01895 1.59868 A46 1.49277 -0.00021 0.00000 0.01867 0.01869 1.51146 A47 2.14059 0.00101 0.00000 0.01684 0.01676 2.15736 A48 2.07712 0.00102 0.00000 -0.00603 -0.00660 2.07052 A49 2.07493 -0.00019 0.00000 -0.00977 -0.01022 2.06471 A50 1.98646 -0.00097 0.00000 -0.01517 -0.01572 1.97074 D1 0.31597 0.00068 0.00000 0.05207 0.05191 0.36788 D2 2.87128 0.00008 0.00000 -0.00922 -0.00900 2.86228 D3 -1.61220 -0.00015 0.00000 0.01166 0.01161 -1.60059 D4 -1.59208 -0.00064 0.00000 0.01308 0.01301 -1.57907 D5 -1.17094 0.00108 0.00000 0.02034 0.02036 -1.15058 D6 3.10272 0.00012 0.00000 0.00284 0.00271 3.10543 D7 -0.62516 -0.00048 0.00000 -0.05844 -0.05819 -0.68335 D8 1.17455 -0.00071 0.00000 -0.03756 -0.03758 1.13697 D9 1.19467 -0.00120 0.00000 -0.03614 -0.03619 1.15848 D10 1.61581 0.00052 0.00000 -0.02888 -0.02883 1.58698 D11 -0.31579 -0.00068 0.00000 -0.05232 -0.05216 -0.36795 D12 -2.87105 -0.00010 0.00000 0.00913 0.00891 -2.86214 D13 1.59226 0.00063 0.00000 -0.01325 -0.01318 1.57908 D14 1.61236 0.00015 0.00000 -0.01182 -0.01176 1.60060 D15 1.17098 -0.00108 0.00000 -0.02042 -0.02044 1.15054 D16 -3.10253 -0.00011 0.00000 -0.00309 -0.00297 -3.10549 D17 0.62539 0.00046 0.00000 0.05835 0.05810 0.68350 D18 -1.19448 0.00119 0.00000 0.03598 0.03602 -1.15846 D19 -1.17438 0.00071 0.00000 0.03741 0.03744 -1.13694 D20 -1.61576 -0.00052 0.00000 0.02880 0.02876 -1.58701 D21 -0.95935 0.00042 0.00000 0.01107 0.01131 -0.94803 D22 0.95939 -0.00044 0.00000 -0.01114 -0.01137 0.94802 D23 -1.59233 -0.00063 0.00000 0.01328 0.01321 -1.57912 D24 1.19476 -0.00119 0.00000 -0.03620 -0.03624 1.15852 D25 -1.61240 -0.00014 0.00000 0.01184 0.01178 -1.60062 D26 1.17469 -0.00071 0.00000 -0.03764 -0.03767 1.13702 D27 -1.17105 0.00108 0.00000 0.02045 0.02047 -1.15058 D28 1.61604 0.00052 0.00000 -0.02903 -0.02898 1.58705 D29 0.31574 0.00068 0.00000 0.05229 0.05214 0.36788 D30 3.10282 0.00012 0.00000 0.00281 0.00269 3.10551 D31 2.87070 0.00009 0.00000 -0.00881 -0.00860 2.86210 D32 -0.62540 -0.00048 0.00000 -0.05829 -0.05805 -0.68345 D33 -1.19484 0.00120 0.00000 0.03627 0.03631 -1.15852 D34 -1.17466 0.00072 0.00000 0.03763 0.03766 -1.13700 D35 -1.61603 -0.00052 0.00000 0.02903 0.02899 -1.58704 D36 -3.10254 -0.00012 0.00000 -0.00304 -0.00291 -3.10545 D37 0.62487 0.00047 0.00000 0.05872 0.05847 0.68333 D38 1.59224 0.00064 0.00000 -0.01320 -0.01313 1.57912 D39 1.61242 0.00015 0.00000 -0.01184 -0.01178 1.60064 D40 1.17106 -0.00109 0.00000 -0.02044 -0.02045 1.15060 D41 -0.31546 -0.00068 0.00000 -0.05251 -0.05235 -0.36781 D42 -2.87124 -0.00009 0.00000 0.00925 0.00903 -2.86221 Item Value Threshold Converged? Maximum Force 0.012701 0.000450 NO RMS Force 0.003466 0.000300 NO Maximum Displacement 0.041386 0.001800 NO RMS Displacement 0.013924 0.001200 NO Predicted change in Energy=-2.355983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002627 -0.015825 0.003821 2 1 0 -0.001243 -0.008073 1.093412 3 6 0 1.237665 0.009060 -0.653836 4 1 0 2.124054 -0.309711 -0.108022 5 1 0 1.268489 -0.261693 -1.706479 6 6 0 -1.160701 0.428976 -0.653816 7 1 0 -2.102640 0.430243 -0.107962 8 1 0 -1.281719 0.184663 -1.706418 9 1 0 2.521832 1.962357 -1.437759 10 6 0 1.579878 1.963628 -0.891922 11 1 0 1.700859 2.207970 0.160686 12 6 0 0.421790 2.408376 -1.549584 13 1 0 0.420417 2.400654 -2.639174 14 6 0 -0.818489 2.383502 -0.891924 15 1 0 -1.704877 2.702245 -1.437751 16 1 0 -0.849318 2.654291 0.160706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089619 0.000000 3 C 1.404086 2.141977 0.000000 4 H 2.149802 2.459942 1.088675 0.000000 5 H 2.145067 3.084790 1.087343 1.813660 0.000000 6 C 1.404091 2.141999 2.434849 3.410742 2.736071 7 H 2.149773 2.459937 3.410720 4.290975 3.794541 8 H 2.145038 3.084771 2.736067 3.794544 2.588976 9 H 3.516285 4.081095 2.465561 2.662466 2.566998 10 C 2.687920 3.213892 1.998532 2.465501 2.390088 11 H 2.805662 2.945841 2.390229 2.567102 3.126097 12 C 2.910318 3.606053 2.687887 3.516220 2.805492 13 H 3.606073 4.462282 3.213905 4.081077 2.945715 14 C 2.687891 3.213888 3.149989 4.065274 3.466415 15 H 3.516205 4.081052 4.065258 5.049829 4.206905 16 H 2.805533 2.945735 3.466442 4.206954 4.058873 6 7 8 9 10 6 C 0.000000 7 H 1.088672 0.000000 8 H 1.087338 1.813637 0.000000 9 H 4.065326 5.049899 4.207063 0.000000 10 C 3.150020 4.065317 3.466534 1.088677 0.000000 11 H 3.466520 4.207029 4.059017 1.813656 1.087347 12 C 2.687881 3.516252 2.805609 2.149794 1.404098 13 H 3.213891 4.081099 2.945830 2.459969 2.142016 14 C 1.998493 2.465534 2.390162 3.410725 2.434843 15 H 2.465449 2.662433 2.566995 4.290980 3.410734 16 H 2.390070 2.566980 3.126049 3.794538 2.736062 11 12 13 14 15 11 H 0.000000 12 C 2.145042 0.000000 13 H 3.084782 1.089618 0.000000 14 C 2.736040 1.404075 2.141977 0.000000 15 H 3.794516 2.149786 2.459929 1.088673 0.000000 16 H 2.588940 2.145060 3.084783 1.087339 1.813656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430341 0.000489 0.267652 2 1 0 1.825195 0.000651 1.283211 3 6 0 0.965609 1.217748 -0.255572 4 1 0 1.316511 2.145950 0.192224 5 1 0 0.819972 1.294751 -1.330362 6 6 0 0.966432 -1.217101 -0.255544 7 1 0 1.318037 -2.145025 0.192270 8 1 0 0.820994 -1.294225 -1.330348 9 1 0 -1.318051 2.145041 -0.192231 10 6 0 -0.966453 1.217102 0.255568 11 1 0 -0.821033 1.294184 1.330387 12 6 0 -1.430320 -0.000493 -0.267670 13 1 0 -1.825203 -0.000650 -1.283217 14 6 0 -0.965599 -1.217741 0.255561 15 1 0 -1.316481 -2.145938 -0.192257 16 1 0 -0.819999 -1.294755 1.330352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166557 4.0181152 2.4439276 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1925925153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556886193 A.U. after 11 cycles Convg = 0.7767D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372110 -0.002156045 -0.000348839 2 1 0.000074642 0.000433057 0.000508672 3 6 0.000523544 0.001587520 0.000255995 4 1 0.000363315 -0.000340302 0.000231495 5 1 0.000012384 -0.000328941 -0.000405100 6 6 0.000050396 0.001658241 0.000259273 7 1 -0.000460517 -0.000190639 0.000232363 8 1 -0.000123213 -0.000298729 -0.000411501 9 1 0.000456982 0.000191415 -0.000230757 10 6 -0.000056358 -0.001656221 -0.000261643 11 1 0.000123232 0.000294533 0.000406132 12 6 0.000391447 0.002161560 0.000350957 13 1 -0.000074699 -0.000436039 -0.000508946 14 6 -0.000532723 -0.001590597 -0.000254276 15 1 -0.000364426 0.000341816 -0.000231391 16 1 -0.000011898 0.000329370 0.000407566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161560 RMS 0.000713414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000824903 RMS 0.000226823 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01879 0.00468 0.00597 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01964 Eigenvalues --- 0.02003 0.02193 0.02230 0.02261 0.02435 Eigenvalues --- 0.04111 0.05687 0.06673 0.07341 0.07737 Eigenvalues --- 0.08714 0.08818 0.09130 0.09294 0.11262 Eigenvalues --- 0.11483 0.11976 0.13899 0.28110 0.28267 Eigenvalues --- 0.30283 0.30959 0.31400 0.32049 0.32923 Eigenvalues --- 0.35660 0.37413 0.37709 0.38027 0.42269 Eigenvalues --- 0.49323 0.51680 Eigenvectors required to have negative eigenvalues: R7 R13 R16 R6 R9 1 -0.36177 0.36169 0.22713 -0.22711 -0.22704 R14 R8 R10 R17 R15 1 0.22701 -0.13782 -0.13775 0.13770 0.13765 RFO step: Lambda0=1.474103895D-10 Lambda=-1.62803608D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517977 RMS(Int)= 0.00008265 Iteration 2 RMS(Cart)= 0.00005291 RMS(Int)= 0.00005478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R2 2.65334 0.00082 0.00000 0.00528 0.00528 2.65862 R3 2.65335 0.00082 0.00000 0.00528 0.00528 2.65863 R4 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R5 2.05478 0.00042 0.00000 0.00224 0.00223 2.05701 R6 4.65923 0.00011 0.00000 -0.03004 -0.03004 4.62920 R7 3.77668 -0.00031 0.00000 -0.04726 -0.04727 3.72940 R8 4.51688 0.00001 0.00000 -0.02473 -0.02473 4.49215 R9 4.65912 0.00012 0.00000 -0.02989 -0.02989 4.62923 R10 4.51661 0.00002 0.00000 -0.02445 -0.02444 4.49217 R11 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R12 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R13 3.77661 -0.00031 0.00000 -0.04719 -0.04721 3.72940 R14 4.65902 0.00012 0.00000 -0.02981 -0.02980 4.62922 R15 4.51658 0.00002 0.00000 -0.02442 -0.02441 4.49217 R16 4.65918 0.00011 0.00000 -0.03000 -0.03000 4.62919 R17 4.51675 0.00002 0.00000 -0.02461 -0.02460 4.49215 R18 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R19 2.05479 0.00042 0.00000 0.00223 0.00222 2.05701 R20 2.65336 0.00081 0.00000 0.00526 0.00526 2.65862 R21 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R22 2.65332 0.00082 0.00000 0.00531 0.00531 2.65862 R23 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R24 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 A1 2.05684 -0.00005 0.00000 -0.00297 -0.00308 2.05376 A2 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05375 A3 2.09853 0.00002 0.00000 -0.00405 -0.00422 2.09431 A4 2.07053 0.00002 0.00000 -0.00546 -0.00555 2.06498 A5 2.06470 -0.00007 0.00000 -0.00481 -0.00495 2.05975 A6 2.24343 0.00016 0.00000 0.01256 0.01258 2.25601 A7 1.79711 0.00008 0.00000 0.00973 0.00974 1.80686 A8 1.59867 0.00006 0.00000 0.00976 0.00980 1.60847 A9 1.97074 -0.00008 0.00000 -0.00599 -0.00613 1.96461 A10 1.53810 0.00002 0.00000 0.00581 0.00581 1.54391 A11 1.51150 0.00004 0.00000 0.00327 0.00326 1.51477 A12 1.44517 0.00000 0.00000 0.00583 0.00583 1.45100 A13 2.15733 0.00013 0.00000 0.01184 0.01183 2.16916 A14 0.76497 0.00013 0.00000 0.00412 0.00410 0.76907 A15 2.07048 0.00002 0.00000 -0.00541 -0.00550 2.06498 A16 2.06466 -0.00007 0.00000 -0.00476 -0.00490 2.05975 A17 1.79711 0.00009 0.00000 0.00974 0.00976 1.80688 A18 2.24346 0.00016 0.00000 0.01254 0.01256 2.25602 A19 1.59868 0.00006 0.00000 0.00977 0.00981 1.60849 A20 1.97071 -0.00008 0.00000 -0.00596 -0.00610 1.96462 A21 1.53817 0.00001 0.00000 0.00573 0.00573 1.54390 A22 1.51153 0.00004 0.00000 0.00322 0.00322 1.51474 A23 1.44527 0.00000 0.00000 0.00572 0.00572 1.45099 A24 2.15749 0.00013 0.00000 0.01167 0.01166 2.16915 A25 0.76501 0.00013 0.00000 0.00408 0.00406 0.76907 A26 1.79707 0.00009 0.00000 0.00978 0.00980 1.80688 A27 0.76500 0.00013 0.00000 0.00409 0.00407 0.76907 A28 1.53816 0.00001 0.00000 0.00574 0.00574 1.54390 A29 1.44532 0.00000 0.00000 0.00567 0.00567 1.45099 A30 2.24341 0.00016 0.00000 0.01259 0.01261 2.25602 A31 1.51153 0.00004 0.00000 0.00323 0.00322 1.51475 A32 2.15752 0.00013 0.00000 0.01164 0.01163 2.16915 A33 1.59863 0.00006 0.00000 0.00982 0.00986 1.60849 A34 1.97073 -0.00008 0.00000 -0.00597 -0.00611 1.96462 A35 2.07050 0.00002 0.00000 -0.00542 -0.00552 2.06498 A36 2.06464 -0.00007 0.00000 -0.00475 -0.00489 2.05975 A37 2.05688 -0.00005 0.00000 -0.00302 -0.00312 2.05376 A38 2.09852 0.00002 0.00000 -0.00405 -0.00422 2.09431 A39 2.05685 -0.00005 0.00000 -0.00299 -0.00309 2.05376 A40 1.79712 0.00008 0.00000 0.00973 0.00975 1.80686 A41 0.76498 0.00013 0.00000 0.00412 0.00410 0.76907 A42 2.24343 0.00016 0.00000 0.01256 0.01258 2.25601 A43 1.53810 0.00002 0.00000 0.00582 0.00582 1.54391 A44 1.44518 0.00000 0.00000 0.00582 0.00582 1.45099 A45 1.59868 0.00006 0.00000 0.00976 0.00980 1.60848 A46 1.51146 0.00004 0.00000 0.00330 0.00330 1.51476 A47 2.15736 0.00013 0.00000 0.01181 0.01180 2.16916 A48 2.07052 0.00002 0.00000 -0.00545 -0.00555 2.06498 A49 2.06471 -0.00007 0.00000 -0.00482 -0.00496 2.05975 A50 1.97074 -0.00008 0.00000 -0.00599 -0.00613 1.96462 D1 0.36788 0.00022 0.00000 0.02312 0.02308 0.39096 D2 2.86228 -0.00003 0.00000 -0.00531 -0.00528 2.85700 D3 -1.60059 0.00003 0.00000 0.00827 0.00824 -1.59235 D4 -1.57907 0.00004 0.00000 0.01048 0.01048 -1.56860 D5 -1.15058 0.00014 0.00000 0.01407 0.01410 -1.13648 D6 3.10543 0.00000 0.00000 -0.00479 -0.00481 3.10063 D7 -0.68335 -0.00025 0.00000 -0.03321 -0.03316 -0.71651 D8 1.13697 -0.00019 0.00000 -0.01964 -0.01965 1.11732 D9 1.15848 -0.00018 0.00000 -0.01743 -0.01741 1.14107 D10 1.58698 -0.00008 0.00000 -0.01383 -0.01379 1.57319 D11 -0.36795 -0.00021 0.00000 -0.02304 -0.02300 -0.39095 D12 -2.86214 0.00002 0.00000 0.00517 0.00514 -2.85700 D13 1.57908 -0.00004 0.00000 -0.01049 -0.01049 1.56859 D14 1.60060 -0.00003 0.00000 -0.00828 -0.00825 1.59236 D15 1.15054 -0.00014 0.00000 -0.01404 -0.01406 1.13648 D16 -3.10549 0.00001 0.00000 0.00486 0.00488 -3.10062 D17 0.68350 0.00025 0.00000 0.03307 0.03302 0.71651 D18 -1.15846 0.00018 0.00000 0.01741 0.01739 -1.14108 D19 -1.13694 0.00019 0.00000 0.01962 0.01963 -1.11731 D20 -1.58701 0.00008 0.00000 0.01386 0.01381 -1.57320 D21 -0.94803 0.00010 0.00000 0.00422 0.00424 -0.94380 D22 0.94802 -0.00010 0.00000 -0.00421 -0.00423 0.94379 D23 -1.57912 0.00004 0.00000 0.01052 0.01052 -1.56860 D24 1.15852 -0.00018 0.00000 -0.01746 -0.01743 1.14108 D25 -1.60062 0.00003 0.00000 0.00830 0.00826 -1.59235 D26 1.13702 -0.00019 0.00000 -0.01968 -0.01969 1.11733 D27 -1.15058 0.00014 0.00000 0.01408 0.01410 -1.13648 D28 1.58705 -0.00008 0.00000 -0.01390 -0.01385 1.57320 D29 0.36788 0.00022 0.00000 0.02311 0.02307 0.39094 D30 3.10551 -0.00001 0.00000 -0.00487 -0.00488 3.10063 D31 2.86210 -0.00002 0.00000 -0.00513 -0.00510 2.85700 D32 -0.68345 -0.00025 0.00000 -0.03310 -0.03305 -0.71650 D33 -1.15852 0.00018 0.00000 0.01748 0.01745 -1.14107 D34 -1.13700 0.00019 0.00000 0.01968 0.01969 -1.11731 D35 -1.58704 0.00008 0.00000 0.01389 0.01385 -1.57319 D36 -3.10545 0.00000 0.00000 0.00481 0.00483 -3.10062 D37 0.68333 0.00025 0.00000 0.03324 0.03318 0.71652 D38 1.57912 -0.00004 0.00000 -0.01051 -0.01051 1.56861 D39 1.60064 -0.00003 0.00000 -0.00830 -0.00827 1.59237 D40 1.15060 -0.00014 0.00000 -0.01409 -0.01411 1.13649 D41 -0.36781 -0.00022 0.00000 -0.02317 -0.02313 -0.39094 D42 -2.86221 0.00003 0.00000 0.00526 0.00522 -2.85699 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023336 0.001800 NO RMS Displacement 0.005177 0.001200 NO Predicted change in Energy=-8.346196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002945 -0.017819 0.000909 2 1 0 -0.000640 -0.004696 1.091436 3 6 0 1.240756 0.021105 -0.655600 4 1 0 2.124788 -0.305008 -0.107969 5 1 0 1.273120 -0.260260 -1.706634 6 6 0 -1.159471 0.441305 -0.655579 7 1 0 -2.101705 0.434918 -0.107927 8 1 0 -1.285518 0.187674 -1.706612 9 1 0 2.520879 1.957672 -1.437811 10 6 0 1.578642 1.951279 -0.890170 11 1 0 1.704675 2.204905 0.160865 12 6 0 0.422121 2.410399 -1.546663 13 1 0 0.419820 2.397284 -2.637189 14 6 0 -0.821585 2.371475 -0.890157 15 1 0 -1.705615 2.697581 -1.437796 16 1 0 -0.853954 2.652848 0.160875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090608 0.000000 3 C 1.406880 2.143330 0.000000 4 H 2.149786 2.458903 1.089845 0.000000 5 H 2.145420 3.084959 1.088525 1.811925 0.000000 6 C 1.406885 2.143330 2.436731 3.412216 2.741243 7 H 2.149792 2.458903 3.412218 4.290773 3.798497 8 H 2.145425 3.084962 2.741246 3.798497 2.597551 9 H 3.513143 4.075051 2.449666 2.654259 2.558982 10 C 2.678206 3.201051 1.973515 2.449683 2.377154 11 H 2.807500 2.942176 2.377145 2.558990 3.122632 12 C 2.910654 3.601524 2.678224 3.513168 2.807527 13 H 3.601530 4.455215 3.201072 4.075077 2.942209 14 C 2.678226 3.201070 3.135683 4.056660 3.461279 15 H 3.513169 4.075077 4.056656 5.045391 4.206419 16 H 2.807538 2.942215 3.461288 4.206435 4.061802 6 7 8 9 10 6 C 0.000000 7 H 1.089847 0.000000 8 H 1.088525 1.811928 0.000000 9 H 4.056629 5.045359 4.206400 0.000000 10 C 3.135653 4.056624 3.461255 1.089846 0.000000 11 H 3.461243 4.206380 4.061766 1.811927 1.088524 12 C 2.678208 3.513144 2.807511 2.149790 1.406881 13 H 3.201062 4.075062 2.942197 2.458905 2.143331 14 C 1.973512 2.449661 2.377145 3.412217 2.436730 15 H 2.449677 2.654257 2.558980 4.290771 3.412214 16 H 2.377154 2.558974 3.122633 3.798495 2.741243 11 12 13 14 15 11 H 0.000000 12 C 2.145420 0.000000 13 H 3.084959 1.090607 0.000000 14 C 2.741237 1.406883 2.143333 0.000000 15 H 3.798490 2.149787 2.458901 1.089845 0.000000 16 H 2.597545 2.145422 3.084960 1.088525 1.811926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431634 0.000415 0.261535 2 1 0 -1.823664 0.000534 1.279247 3 6 0 -0.953762 -1.218090 -0.254405 4 1 0 -1.313869 -2.145003 0.191597 5 1 0 -0.816233 -1.298539 -1.331206 6 6 0 -0.953034 1.218641 -0.254403 7 1 0 -1.312582 2.145769 0.191607 8 1 0 -0.815456 1.299012 -1.331204 9 1 0 1.312585 -2.145770 -0.191590 10 6 0 0.953034 -1.218639 0.254408 11 1 0 0.815449 -1.298999 1.331208 12 6 0 1.431633 -0.000419 -0.261537 13 1 0 1.823671 -0.000540 -1.279246 14 6 0 0.953761 1.218091 0.254401 15 1 0 1.313865 2.145001 -0.191611 16 1 0 0.816240 1.298546 1.331202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152596 4.0593344 2.4558653 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5237452615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980302 A.U. after 13 cycles Convg = 0.6438D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045911 -0.000243652 0.000086484 2 1 0.000010284 0.000057989 -0.000067620 3 6 0.000214534 0.000190954 -0.000006493 4 1 -0.000021075 0.000009726 -0.000020716 5 1 0.000006685 -0.000007819 0.000027098 6 6 -0.000137398 0.000251511 -0.000004909 7 1 0.000024295 0.000000467 -0.000021427 8 1 -0.000008838 -0.000005333 0.000027904 9 1 -0.000023745 -0.000000754 0.000021025 10 6 0.000138166 -0.000251109 0.000005021 11 1 0.000009122 0.000005419 -0.000027073 12 6 0.000043815 0.000244890 -0.000086184 13 1 -0.000010264 -0.000058429 0.000067509 14 6 -0.000214381 -0.000192176 0.000005387 15 1 0.000021369 -0.000009406 0.000021131 16 1 -0.000006657 0.000007721 -0.000027135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251511 RMS 0.000101201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164426 RMS 0.000035794 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01878 0.00403 0.00597 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01951 Eigenvalues --- 0.02002 0.02192 0.02229 0.02260 0.02434 Eigenvalues --- 0.04110 0.05684 0.06668 0.07334 0.07730 Eigenvalues --- 0.08704 0.08812 0.09124 0.09289 0.11253 Eigenvalues --- 0.11454 0.11947 0.13885 0.28106 0.28263 Eigenvalues --- 0.30281 0.30960 0.31394 0.32044 0.32918 Eigenvalues --- 0.35652 0.37404 0.37708 0.38024 0.42265 Eigenvalues --- 0.49321 0.51594 Eigenvectors required to have negative eigenvalues: R7 R13 R16 R6 R9 1 -0.36238 0.36234 0.22702 -0.22699 -0.22692 R14 R8 R10 R17 R15 1 0.22690 -0.13816 -0.13809 0.13805 0.13800 RFO step: Lambda0=1.513787359D-12 Lambda=-5.62416026D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138970 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R2 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R3 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R4 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R5 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R6 4.62920 -0.00003 0.00000 -0.00844 -0.00844 4.62076 R7 3.72940 -0.00004 0.00000 -0.01135 -0.01135 3.71805 R8 4.49215 -0.00002 0.00000 -0.00678 -0.00678 4.48538 R9 4.62923 -0.00003 0.00000 -0.00846 -0.00846 4.62077 R10 4.49217 -0.00002 0.00000 -0.00678 -0.00678 4.48539 R11 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R12 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R13 3.72940 -0.00004 0.00000 -0.01134 -0.01134 3.71806 R14 4.62922 -0.00003 0.00000 -0.00845 -0.00845 4.62077 R15 4.49217 -0.00002 0.00000 -0.00678 -0.00678 4.48539 R16 4.62919 -0.00003 0.00000 -0.00843 -0.00843 4.62076 R17 4.49215 -0.00002 0.00000 -0.00678 -0.00678 4.48538 R18 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R19 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R20 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R21 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R22 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R23 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R24 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 A1 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05313 A2 2.05375 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A3 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A4 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A5 2.05975 -0.00001 0.00000 -0.00088 -0.00089 2.05886 A6 2.25601 0.00000 0.00000 0.00268 0.00268 2.25869 A7 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A8 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A9 1.96461 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A10 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A11 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A12 1.45100 0.00001 0.00000 0.00093 0.00093 1.45193 A13 2.16916 0.00001 0.00000 0.00245 0.00245 2.17161 A14 0.76907 0.00000 0.00000 0.00107 0.00107 0.77015 A15 2.06498 0.00001 0.00000 -0.00106 -0.00107 2.06391 A16 2.05975 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A17 1.80688 0.00000 0.00000 0.00190 0.00190 1.80877 A18 2.25602 0.00000 0.00000 0.00266 0.00266 2.25868 A19 1.60849 0.00001 0.00000 0.00194 0.00195 1.61044 A20 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A21 1.54390 0.00001 0.00000 0.00085 0.00085 1.54474 A22 1.51474 0.00000 0.00000 0.00017 0.00017 1.51491 A23 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A24 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A25 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A26 1.80688 0.00000 0.00000 0.00190 0.00190 1.80877 A27 0.76907 0.00000 0.00000 0.00108 0.00108 0.77014 A28 1.54390 0.00001 0.00000 0.00085 0.00085 1.54474 A29 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A30 2.25602 0.00000 0.00000 0.00266 0.00267 2.25868 A31 1.51475 0.00000 0.00000 0.00016 0.00016 1.51491 A32 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A33 1.60849 0.00001 0.00000 0.00195 0.00195 1.61044 A34 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A35 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A36 2.05975 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A37 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A38 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A39 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05313 A40 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A41 0.76907 -0.00001 0.00000 0.00107 0.00107 0.77015 A42 2.25601 0.00000 0.00000 0.00268 0.00268 2.25869 A43 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A44 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A45 1.60848 0.00001 0.00000 0.00196 0.00197 1.61044 A46 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A47 2.16916 0.00001 0.00000 0.00245 0.00244 2.17161 A48 2.06498 0.00001 0.00000 -0.00106 -0.00107 2.06391 A49 2.05975 -0.00001 0.00000 -0.00088 -0.00089 2.05886 A50 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 D1 0.39096 0.00003 0.00000 0.00389 0.00389 0.39485 D2 2.85700 0.00000 0.00000 -0.00138 -0.00138 2.85563 D3 -1.59235 0.00000 0.00000 0.00122 0.00121 -1.59114 D4 -1.56860 0.00001 0.00000 0.00179 0.00179 -1.56681 D5 -1.13648 0.00002 0.00000 0.00268 0.00268 -1.13380 D6 3.10063 0.00000 0.00000 -0.00134 -0.00134 3.09929 D7 -0.71651 -0.00003 0.00000 -0.00660 -0.00660 -0.72311 D8 1.11732 -0.00003 0.00000 -0.00401 -0.00401 1.11331 D9 1.14107 -0.00001 0.00000 -0.00344 -0.00343 1.13764 D10 1.57319 -0.00001 0.00000 -0.00255 -0.00255 1.57064 D11 -0.39095 -0.00003 0.00000 -0.00389 -0.00389 -0.39483 D12 -2.85700 0.00000 0.00000 0.00137 0.00137 -2.85563 D13 1.56859 -0.00001 0.00000 -0.00178 -0.00178 1.56681 D14 1.59236 0.00000 0.00000 -0.00122 -0.00122 1.59114 D15 1.13648 -0.00002 0.00000 -0.00266 -0.00267 1.13381 D16 -3.10062 0.00000 0.00000 0.00134 0.00134 -3.09928 D17 0.71651 0.00003 0.00000 0.00659 0.00659 0.72310 D18 -1.14108 0.00001 0.00000 0.00344 0.00344 -1.13764 D19 -1.11731 0.00003 0.00000 0.00401 0.00401 -1.11330 D20 -1.57320 0.00001 0.00000 0.00256 0.00256 -1.57064 D21 -0.94380 0.00004 0.00000 0.00094 0.00094 -0.94285 D22 0.94379 -0.00004 0.00000 -0.00093 -0.00093 0.94285 D23 -1.56860 0.00001 0.00000 0.00179 0.00179 -1.56681 D24 1.14108 -0.00001 0.00000 -0.00345 -0.00345 1.13764 D25 -1.59235 0.00000 0.00000 0.00121 0.00121 -1.59114 D26 1.11733 -0.00003 0.00000 -0.00402 -0.00402 1.11330 D27 -1.13648 0.00002 0.00000 0.00267 0.00267 -1.13381 D28 1.57320 -0.00001 0.00000 -0.00257 -0.00256 1.57064 D29 0.39094 0.00003 0.00000 0.00389 0.00389 0.39483 D30 3.10063 0.00000 0.00000 -0.00135 -0.00135 3.09928 D31 2.85700 0.00000 0.00000 -0.00137 -0.00137 2.85563 D32 -0.71650 -0.00003 0.00000 -0.00661 -0.00661 -0.72311 D33 -1.14107 0.00001 0.00000 0.00344 0.00344 -1.13764 D34 -1.11731 0.00003 0.00000 0.00400 0.00400 -1.11330 D35 -1.57319 0.00001 0.00000 0.00255 0.00255 -1.57064 D36 -3.10062 0.00000 0.00000 0.00133 0.00133 -3.09929 D37 0.71652 0.00003 0.00000 0.00660 0.00659 0.72311 D38 1.56861 -0.00001 0.00000 -0.00180 -0.00180 1.56681 D39 1.59237 0.00000 0.00000 -0.00123 -0.00123 1.59114 D40 1.13649 -0.00002 0.00000 -0.00268 -0.00269 1.13380 D41 -0.39094 -0.00003 0.00000 -0.00391 -0.00391 -0.39484 D42 -2.85699 0.00000 0.00000 0.00136 0.00136 -2.85563 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005603 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-2.812026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002937 -0.017720 0.000172 2 1 0 -0.000500 -0.003833 1.090620 3 6 0 1.241518 0.023993 -0.656055 4 1 0 2.124969 -0.303194 -0.108052 5 1 0 1.274390 -0.259429 -1.706585 6 6 0 -1.159223 0.444268 -0.656036 7 1 0 -2.101275 0.436665 -0.108019 8 1 0 -1.286439 0.188881 -1.706567 9 1 0 2.520446 1.955917 -1.437733 10 6 0 1.578393 1.948314 -0.889716 11 1 0 1.705610 2.203701 0.160814 12 6 0 0.422108 2.410303 -1.545925 13 1 0 0.419672 2.396416 -2.636373 14 6 0 -0.822347 2.368590 -0.889698 15 1 0 -1.705798 2.695777 -1.437701 16 1 0 -0.855219 2.652011 0.160832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407495 2.143422 0.000000 4 H 2.149695 2.458465 1.089882 0.000000 5 H 2.145462 3.084644 1.088587 1.811272 0.000000 6 C 1.407494 2.143418 2.437250 3.412462 2.742501 7 H 2.149696 2.458460 3.412463 4.290516 3.799352 8 H 2.145465 3.084645 2.742505 3.799354 2.599775 9 H 3.511449 4.072881 2.445200 2.651044 2.555913 10 C 2.675406 3.197736 1.967509 2.445206 2.373567 11 H 2.807071 2.940843 2.373559 2.555910 3.120920 12 C 2.909703 3.599725 2.675402 3.511449 2.807074 13 H 3.599725 4.452889 3.197731 4.072878 2.940844 14 C 2.675402 3.197731 3.132293 4.054142 3.459782 15 H 3.511450 4.072879 4.054142 5.043468 4.205598 16 H 2.807073 2.940843 3.459782 4.205598 4.061892 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088587 1.811273 0.000000 9 H 4.054145 5.043468 4.205599 0.000000 10 C 3.132300 4.054145 3.459786 1.089882 0.000000 11 H 3.459785 4.205599 4.061893 1.811273 1.088587 12 C 2.675407 3.511450 2.807073 2.149696 1.407494 13 H 3.197737 4.072883 2.940845 2.458460 2.143418 14 C 1.967510 2.445201 2.373560 3.412463 2.437250 15 H 2.445207 2.651046 2.555910 4.290516 3.412462 16 H 2.373567 2.555913 3.120920 3.799352 2.742501 11 12 13 14 15 11 H 0.000000 12 C 2.145465 0.000000 13 H 3.084645 1.090539 0.000000 14 C 2.742505 1.407495 2.143422 0.000000 15 H 3.799354 2.149696 2.458466 1.089882 0.000000 16 H 2.599775 2.145462 3.084645 1.088587 1.811272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 -0.000069 -0.260172 2 1 0 1.823189 -0.000086 -1.277903 3 6 0 0.950283 -1.218671 0.254202 4 1 0 1.311508 -2.145321 -0.191532 5 1 0 0.814176 -1.299924 1.331186 6 6 0 0.950406 1.218579 0.254202 7 1 0 1.311715 2.145195 -0.191537 8 1 0 0.814297 1.299851 1.331185 9 1 0 -1.311714 -2.145195 0.191536 10 6 0 -0.950406 -1.218579 -0.254203 11 1 0 -0.814297 -1.299850 -1.331185 12 6 0 -1.431400 0.000069 0.260172 13 1 0 -1.823190 0.000085 1.277903 14 6 0 -0.950284 1.218671 -0.254201 15 1 0 -1.311509 2.145321 0.191533 16 1 0 -0.814176 1.299925 -1.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148370 4.0709601 2.4592876 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289247497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 12 cycles Convg = 0.5660D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000776 0.000001964 0.000039220 2 1 0.000000426 0.000001044 -0.000009131 3 6 0.000027323 -0.000009632 -0.000010807 4 1 -0.000004682 0.000002322 -0.000000032 5 1 -0.000000340 -0.000002228 0.000005091 6 6 -0.000029733 0.000002642 -0.000011101 7 1 0.000005291 0.000000059 -0.000000171 8 1 -0.000000374 -0.000003025 0.000005114 9 1 -0.000005204 -0.000000045 0.000000116 10 6 0.000029792 -0.000002716 0.000011032 11 1 0.000000383 0.000003062 -0.000004933 12 6 -0.000001135 -0.000002001 -0.000039210 13 1 -0.000000446 -0.000001039 0.000009154 14 6 -0.000027105 0.000009703 0.000010724 15 1 0.000004705 -0.000002345 0.000000050 16 1 0.000000322 0.000002233 -0.000005115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039220 RMS 0.000012439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027415 RMS 0.000005367 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01878 0.00414 0.00597 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01657 0.01741 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02432 Eigenvalues --- 0.04110 0.05681 0.06667 0.07333 0.07728 Eigenvalues --- 0.08702 0.08811 0.09122 0.09287 0.11251 Eigenvalues --- 0.11447 0.11940 0.13882 0.28104 0.28262 Eigenvalues --- 0.30280 0.30956 0.31392 0.32042 0.32917 Eigenvalues --- 0.35649 0.37402 0.37708 0.38019 0.42264 Eigenvalues --- 0.49321 0.51609 Eigenvectors required to have negative eigenvalues: R7 R13 R16 R6 R9 1 0.36251 -0.36244 -0.22698 0.22696 0.22689 R14 R8 R10 R17 R15 1 -0.22686 0.13824 0.13818 -0.13812 -0.13807 RFO step: Lambda0=7.933931290D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R7 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R10 4.48539 0.00000 0.00000 0.00013 0.00013 4.48553 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R14 4.62077 0.00000 0.00000 0.00016 0.00016 4.62094 R15 4.48539 0.00000 0.00000 0.00013 0.00013 4.48553 R16 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R17 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R22 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A5 2.05886 0.00000 0.00000 0.00001 0.00001 2.05888 A6 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A7 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A8 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A11 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A12 1.45193 0.00000 0.00000 0.00000 0.00000 1.45192 A13 2.17161 0.00000 0.00000 -0.00003 -0.00003 2.17158 A14 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A17 1.80877 0.00000 0.00000 -0.00003 -0.00003 1.80874 A18 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54474 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A23 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A24 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80877 0.00000 0.00000 -0.00003 -0.00003 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.54474 0.00000 0.00000 0.00003 0.00003 1.54478 A29 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A30 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A31 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A32 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A33 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A37 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A47 2.17161 0.00000 0.00000 -0.00003 -0.00003 2.17158 A48 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A49 2.05886 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39485 0.00000 0.00000 -0.00009 -0.00009 0.39476 D2 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D3 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D4 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D5 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D6 3.09929 0.00000 0.00000 0.00004 0.00004 3.09933 D7 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72302 D8 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D9 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D10 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D11 -0.39483 0.00000 0.00000 0.00007 0.00007 -0.39476 D12 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D13 1.56681 0.00000 0.00000 0.00006 0.00006 1.56687 D14 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D15 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D16 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D17 0.72310 0.00000 0.00000 -0.00009 -0.00009 0.72302 D18 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D19 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D20 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D21 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D23 -1.56681 0.00000 0.00000 -0.00006 -0.00006 -1.56687 D24 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D25 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D26 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D27 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D28 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D29 0.39483 0.00000 0.00000 -0.00007 -0.00007 0.39476 D30 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D31 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D32 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11336 D35 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D36 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D37 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72302 D38 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D39 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D40 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D41 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39476 D42 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-4.834771D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,9) 2.4452 -DE/DX = 0.0 ! ! R7 R(3,10) 1.9675 -DE/DX = 0.0 ! ! R8 R(3,11) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,10) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,10) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(10,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6355 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6353 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.951 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2533 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9643 -DE/DX = 0.0 ! ! A6 A(1,3,9) 129.4134 -DE/DX = 0.0 ! ! A7 A(1,3,10) 103.6354 -DE/DX = 0.0 ! ! A8 A(1,3,11) 92.2715 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A10 A(4,3,9) 88.5076 -DE/DX = 0.0 ! ! A11 A(4,3,11) 86.7984 -DE/DX = 0.0 ! ! A12 A(5,3,9) 83.1892 -DE/DX = 0.0 ! ! A13 A(5,3,11) 124.4239 -DE/DX = 0.0 ! ! A14 A(9,3,11) 44.1261 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.2535 -DE/DX = 0.0 ! ! A16 A(1,6,8) 117.9647 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.6351 -DE/DX = 0.0 ! ! A18 A(1,6,15) 129.413 -DE/DX = 0.0 ! ! A19 A(1,6,16) 92.2713 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5074 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.7982 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.1887 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4233 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.126 -DE/DX = 0.0 ! ! A26 A(3,10,12) 103.6352 -DE/DX = 0.0 ! ! A27 A(4,10,5) 44.126 -DE/DX = 0.0 ! ! A28 A(4,10,9) 88.5073 -DE/DX = 0.0 ! ! A29 A(4,10,11) 83.1887 -DE/DX = 0.0 ! ! A30 A(4,10,12) 129.4131 -DE/DX = 0.0 ! ! A31 A(5,10,9) 86.7982 -DE/DX = 0.0 ! ! A32 A(5,10,11) 124.4233 -DE/DX = 0.0 ! ! A33 A(5,10,12) 92.2713 -DE/DX = 0.0 ! ! A34 A(9,10,11) 112.4945 -DE/DX = 0.0 ! ! A35 A(9,10,12) 118.2535 -DE/DX = 0.0 ! ! A36 A(11,10,12) 117.9647 -DE/DX = 0.0 ! ! A37 A(10,12,13) 117.6353 -DE/DX = 0.0 ! ! A38 A(10,12,14) 119.951 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6355 -DE/DX = 0.0 ! ! A40 A(6,14,12) 103.6354 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1261 -DE/DX = 0.0 ! ! A42 A(7,14,12) 129.4134 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5077 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.1892 -DE/DX = 0.0 ! ! A45 A(8,14,12) 92.2716 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.7984 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4239 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.2533 -DE/DX = 0.0 ! ! A49 A(12,14,16) 117.9642 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.623 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6154 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -91.1655 -DE/DX = 0.0 ! ! D4 D(2,1,3,10) -89.7714 -DE/DX = 0.0 ! ! D5 D(2,1,3,11) -64.9621 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.5762 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -41.4313 -DE/DX = 0.0 ! ! D8 D(6,1,3,9) 63.7878 -DE/DX = 0.0 ! ! D9 D(6,1,3,10) 65.1818 -DE/DX = 0.0 ! ! D10 D(6,1,3,11) 89.9911 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -22.6222 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -163.6158 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) 89.7716 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) 91.1657 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) 64.9625 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.5756 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 41.4309 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -65.1817 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) -63.7877 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -89.9909 -DE/DX = 0.0 ! ! D21 D(1,3,10,12) -54.0216 -DE/DX = 0.0 ! ! D22 D(1,6,14,12) 54.0215 -DE/DX = 0.0 ! ! D23 D(3,10,12,13) -89.7716 -DE/DX = 0.0 ! ! D24 D(3,10,12,14) 65.1817 -DE/DX = 0.0 ! ! D25 D(4,10,12,13) -91.1656 -DE/DX = 0.0 ! ! D26 D(4,10,12,14) 63.7877 -DE/DX = 0.0 ! ! D27 D(5,10,12,13) -64.9624 -DE/DX = 0.0 ! ! D28 D(5,10,12,14) 89.9908 -DE/DX = 0.0 ! ! D29 D(9,10,12,13) 22.6223 -DE/DX = 0.0 ! ! D30 D(9,10,12,14) 177.5755 -DE/DX = 0.0 ! ! D31 D(11,10,12,13) 163.6158 -DE/DX = 0.0 ! ! D32 D(11,10,12,14) -41.4309 -DE/DX = 0.0 ! ! D33 D(10,12,14,6) -65.1818 -DE/DX = 0.0 ! ! D34 D(10,12,14,7) -63.7877 -DE/DX = 0.0 ! ! D35 D(10,12,14,8) -89.9911 -DE/DX = 0.0 ! ! D36 D(10,12,14,15) -177.5762 -DE/DX = 0.0 ! ! D37 D(10,12,14,16) 41.4313 -DE/DX = 0.0 ! ! D38 D(13,12,14,6) 89.7714 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 91.1656 -DE/DX = 0.0 ! ! D40 D(13,12,14,8) 64.9621 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.623 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.6154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002937 -0.017720 0.000172 2 1 0 -0.000500 -0.003833 1.090620 3 6 0 1.241518 0.023993 -0.656055 4 1 0 2.124969 -0.303194 -0.108052 5 1 0 1.274390 -0.259429 -1.706585 6 6 0 -1.159223 0.444268 -0.656036 7 1 0 -2.101275 0.436665 -0.108019 8 1 0 -1.286439 0.188881 -1.706567 9 1 0 2.520446 1.955917 -1.437733 10 6 0 1.578393 1.948314 -0.889716 11 1 0 1.705610 2.203701 0.160814 12 6 0 0.422108 2.410303 -1.545925 13 1 0 0.419672 2.396416 -2.636373 14 6 0 -0.822347 2.368590 -0.889698 15 1 0 -1.705798 2.695777 -1.437701 16 1 0 -0.855219 2.652011 0.160832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407495 2.143422 0.000000 4 H 2.149695 2.458465 1.089882 0.000000 5 H 2.145462 3.084644 1.088587 1.811272 0.000000 6 C 1.407494 2.143418 2.437250 3.412462 2.742501 7 H 2.149696 2.458460 3.412463 4.290516 3.799352 8 H 2.145465 3.084645 2.742505 3.799354 2.599775 9 H 3.511449 4.072881 2.445200 2.651044 2.555913 10 C 2.675406 3.197736 1.967509 2.445206 2.373567 11 H 2.807071 2.940843 2.373559 2.555910 3.120920 12 C 2.909703 3.599725 2.675402 3.511449 2.807074 13 H 3.599725 4.452889 3.197731 4.072878 2.940844 14 C 2.675402 3.197731 3.132293 4.054142 3.459782 15 H 3.511450 4.072879 4.054142 5.043468 4.205598 16 H 2.807073 2.940843 3.459782 4.205598 4.061892 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088587 1.811273 0.000000 9 H 4.054145 5.043468 4.205599 0.000000 10 C 3.132300 4.054145 3.459786 1.089882 0.000000 11 H 3.459785 4.205599 4.061893 1.811273 1.088587 12 C 2.675407 3.511450 2.807073 2.149696 1.407494 13 H 3.197737 4.072883 2.940845 2.458460 2.143418 14 C 1.967510 2.445201 2.373560 3.412463 2.437250 15 H 2.445207 2.651046 2.555910 4.290516 3.412462 16 H 2.373567 2.555913 3.120920 3.799352 2.742501 11 12 13 14 15 11 H 0.000000 12 C 2.145465 0.000000 13 H 3.084645 1.090539 0.000000 14 C 2.742505 1.407495 2.143422 0.000000 15 H 3.799354 2.149696 2.458466 1.089882 0.000000 16 H 2.599775 2.145462 3.084645 1.088587 1.811272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 -0.000069 -0.260172 2 1 0 1.823189 -0.000086 -1.277903 3 6 0 0.950283 -1.218671 0.254202 4 1 0 1.311508 -2.145321 -0.191532 5 1 0 0.814176 -1.299924 1.331186 6 6 0 0.950406 1.218579 0.254202 7 1 0 1.311715 2.145195 -0.191537 8 1 0 0.814297 1.299851 1.331185 9 1 0 -1.311714 -2.145195 0.191536 10 6 0 -0.950406 -1.218579 -0.254203 11 1 0 -0.814297 -1.299850 -1.331185 12 6 0 -1.431400 0.000069 0.260172 13 1 0 -1.823190 0.000085 1.277903 14 6 0 -0.950284 1.218671 -0.254201 15 1 0 -1.311509 2.145321 0.191533 16 1 0 -0.814176 1.299925 -1.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148370 4.0709601 2.4592876 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831600 0.377857 0.552864 -0.028095 -0.033089 0.552865 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092116 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552865 -0.053272 -0.047611 0.005478 -0.008052 5.092113 7 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 8 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 9 H 0.002173 -0.000048 -0.009394 -0.000789 -0.002091 0.000565 10 C -0.040064 -0.001121 0.148789 -0.009393 -0.023418 -0.021659 11 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 12 C -0.055275 -0.000547 -0.040064 0.002173 -0.007663 -0.040064 13 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 14 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148789 15 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009393 16 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 7 8 9 10 11 12 1 C -0.028095 -0.033089 0.002173 -0.040064 -0.007663 -0.055275 2 H -0.007270 0.005619 -0.000048 -0.001121 0.001524 -0.000547 3 C 0.005478 -0.008052 -0.009394 0.148789 -0.023418 -0.040064 4 H -0.000204 -0.000122 -0.000789 -0.009393 -0.002091 0.002173 5 H -0.000122 0.004809 -0.002091 -0.023418 0.002412 -0.007663 6 C 0.359563 0.375396 0.000565 -0.021659 -0.000150 -0.040064 7 H 0.577365 -0.041723 -0.000002 0.000565 -0.000044 0.002173 8 H -0.041723 0.575623 -0.000044 -0.000150 0.000066 -0.007663 9 H -0.000002 -0.000044 0.577365 0.359563 -0.041723 -0.028095 10 C 0.000565 -0.000150 0.359563 5.092113 0.375396 0.552865 11 H -0.000044 0.000066 -0.041723 0.375396 0.575623 -0.033089 12 C 0.002173 -0.007663 -0.028095 0.552865 -0.033089 4.831600 13 H -0.000048 0.001524 -0.007270 -0.053272 0.005619 0.377857 14 C -0.009393 -0.023418 0.005478 -0.047611 -0.008052 0.552864 15 H -0.000789 -0.002091 -0.000204 0.005478 -0.000122 -0.028095 16 H -0.002091 0.002412 -0.000122 -0.008052 0.004809 -0.033089 13 14 15 16 1 C -0.000547 -0.040064 0.002173 -0.007663 2 H 0.000027 -0.001121 -0.000048 0.001524 3 C -0.001121 -0.021659 0.000565 -0.000150 4 H -0.000048 0.000565 -0.000002 -0.000044 5 H 0.001524 -0.000150 -0.000044 0.000066 6 C -0.001121 0.148789 -0.009393 -0.023418 7 H -0.000048 -0.009393 -0.000789 -0.002091 8 H 0.001524 -0.023418 -0.002091 0.002412 9 H -0.007270 0.005478 -0.000204 -0.000122 10 C -0.053272 -0.047611 0.005478 -0.008052 11 H 0.005619 -0.008052 -0.000122 0.004809 12 C 0.377857 0.552864 -0.028095 -0.033089 13 H 0.616933 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092117 0.359563 0.375396 15 H -0.007270 0.359563 0.577365 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114867 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330028 7 H 0.144637 8 H 0.150902 9 H 0.144637 10 C -0.330028 11 H 0.150902 12 C -0.045887 13 H 0.114867 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068981 3 C -0.034491 6 C -0.034489 10 C -0.034489 12 C 0.068980 14 C -0.034491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0003 XZ= -1.6705 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0003 XZ= -1.6705 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0110 YYYY= -319.8151 ZZZZ= -91.2951 XXXY= 0.0023 XXXZ= -10.2052 YYYX= 0.0005 YYYZ= 0.0005 ZZZX= -1.4145 ZZZY= 0.0001 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6275 XXYZ= 0.0001 YYXZ= -3.3161 ZZXY= 0.0001 N-N= 2.306289247497D+02 E-N=-1.003393041942D+03 KE= 2.321957705028D+02 B after Tr= 0.396060 2.260643 -1.460538 Rot= 0.145111 -0.631569 0.751797 -0.121920 Ang= 163.31 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 H,10,B10,3,A9,1,D8,0 C,10,B11,3,A10,1,D9,0 H,12,B12,10,A11,3,D10,0 C,12,B13,10,A12,3,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.09053923 B2=1.40749494 B3=1.08988232 B4=1.08858727 B5=1.40749372 B6=1.08988248 B7=1.08858691 B8=2.44520049 B9=1.9675094 B10=1.08858663 B11=1.40749361 B12=1.09053927 B13=1.40749525 B14=1.08988239 B15=1.08858731 A1=117.63553705 A2=118.25332212 A3=117.96425409 A4=119.95100229 A5=118.25346586 A6=117.9646797 A7=129.41335943 A8=103.6353606 A9=97.75026764 A10=103.63517305 A11=117.63528302 A12=119.95099474 A13=118.25332568 A14=117.96424325 D1=22.62295309 D2=163.6154341 D3=-41.43131142 D4=-177.57555758 D5=41.4308581 D6=63.78776077 D7=65.1818439 D8=67.30994356 D9=-54.0215737 D10=-89.7715907 D11=65.18169701 D12=-177.57617688 D13=41.4313349 1\1\GINC-CX1-14-33-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\17-Mar-2011 \0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity\\ Title Card Required\\0,1\C,-0.0029370338,-0.0177197849,0.0001721265\H, -0.0005004022,-0.0038329241,1.0906202085\C,1.2415179832,0.0239934767,- 0.656054766\H,2.1249686617,-0.3031938305,-0.1080521778\H,1.2743898953, -0.2594286122,-1.7065849165\C,-1.1592225506,0.4442680571,-0.6560363779 \H,-2.1012749506,0.4366654274,-0.1080187689\H,-1.2864393738,0.18888105 68,-1.7065671094\H,2.5204457015,1.9559169339,-1.4377331526\C,1.5783932 298,1.9483143319,-0.889715989\H,1.7056098524,2.2037012331,0.160814499\ C,0.4221083451,2.4103029512,-1.5459248291\H,0.4196721876,2.3964163345, -2.6363729563\C,-0.822347258,2.3685896088,-0.8896984074\H,-1.705797754 2,2.6957770644,-1.4377013445\H,-0.8552194454,2.6520114317,0.1608318466 \\Version=EM64L-G09RevB.01\State=1-A\HF=-234.556983\RMSD=5.660e-09\RMS F=1.244e-05\Dipole=0.0000011,-0.0000008,0.0000003\Quadrupole=1.7629704 ,-3.2771014,1.514131,-0.9102161,0.1106423,0.63204\PG=C01 [X(C6H10)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 7 minutes 55.1 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 14:56:22 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=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=1/1,2,3; 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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0029370338,-0.0177197849,0.0001721265 H,0,-0.0005004022,-0.0038329241,1.0906202085 C,0,1.2415179832,0.0239934767,-0.656054766 H,0,2.1249686617,-0.3031938305,-0.1080521778 H,0,1.2743898953,-0.2594286122,-1.7065849165 C,0,-1.1592225506,0.4442680571,-0.6560363779 H,0,-2.1012749506,0.4366654274,-0.1080187689 H,0,-1.2864393738,0.1888810568,-1.7065671094 H,0,2.5204457015,1.9559169339,-1.4377331526 C,0,1.5783932298,1.9483143319,-0.889715989 H,0,1.7056098524,2.2037012331,0.160814499 C,0,0.4221083451,2.4103029512,-1.5459248291 H,0,0.4196721876,2.3964163345,-2.6363729563 C,0,-0.822347258,2.3685896088,-0.8896984074 H,0,-1.7057977542,2.6957770644,-1.4377013445 H,0,-0.8552194454,2.6520114317,0.1608318466 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.4452 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.9675 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.4452 calculate D2E/DX2 analytically ! ! R10 R(5,10) 2.3736 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4452 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.4075 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6355 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6353 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.951 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2533 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9643 calculate D2E/DX2 analytically ! ! A6 A(1,3,9) 129.4134 calculate D2E/DX2 analytically ! ! A7 A(1,3,10) 103.6354 calculate D2E/DX2 analytically ! ! A8 A(1,3,11) 92.2715 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 112.4944 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 88.5076 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 86.7984 calculate D2E/DX2 analytically ! ! A12 A(5,3,9) 83.1892 calculate D2E/DX2 analytically ! ! A13 A(5,3,11) 124.4239 calculate D2E/DX2 analytically ! ! A14 A(9,3,11) 44.1261 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.2535 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 117.9647 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 103.6351 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 129.413 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 92.2713 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 88.5074 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 86.7982 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 83.1887 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 124.4233 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 44.126 calculate D2E/DX2 analytically ! ! A26 A(3,10,12) 103.6352 calculate D2E/DX2 analytically ! ! A27 A(4,10,5) 44.126 calculate D2E/DX2 analytically ! ! A28 A(4,10,9) 88.5073 calculate D2E/DX2 analytically ! ! A29 A(4,10,11) 83.1887 calculate D2E/DX2 analytically ! ! A30 A(4,10,12) 129.4131 calculate D2E/DX2 analytically ! ! A31 A(5,10,9) 86.7982 calculate D2E/DX2 analytically ! ! A32 A(5,10,11) 124.4233 calculate D2E/DX2 analytically ! ! A33 A(5,10,12) 92.2713 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 112.4945 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 118.2535 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 117.9647 calculate D2E/DX2 analytically ! ! A37 A(10,12,13) 117.6353 calculate D2E/DX2 analytically ! ! A38 A(10,12,14) 119.951 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 117.6355 calculate D2E/DX2 analytically ! ! A40 A(6,14,12) 103.6354 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 44.1261 calculate D2E/DX2 analytically ! ! A42 A(7,14,12) 129.4134 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 88.5077 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 83.1892 calculate D2E/DX2 analytically ! ! A45 A(8,14,12) 92.2716 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 86.7984 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 124.4239 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 118.2533 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 117.9642 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.623 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6154 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) -91.1655 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,10) -89.7714 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,11) -64.9621 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.5762 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -41.4313 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,9) 63.7878 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,10) 65.1818 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,11) 89.9911 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -22.6222 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -163.6158 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) 89.7716 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) 91.1657 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) 64.9625 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -177.5756 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 41.4309 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -65.1817 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) -63.7877 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -89.9909 calculate D2E/DX2 analytically ! ! D21 D(1,3,10,12) -54.0216 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,12) 54.0215 calculate D2E/DX2 analytically ! ! D23 D(3,10,12,13) -89.7716 calculate D2E/DX2 analytically ! ! D24 D(3,10,12,14) 65.1817 calculate D2E/DX2 analytically ! ! D25 D(4,10,12,13) -91.1656 calculate D2E/DX2 analytically ! ! D26 D(4,10,12,14) 63.7877 calculate D2E/DX2 analytically ! ! D27 D(5,10,12,13) -64.9624 calculate D2E/DX2 analytically ! ! D28 D(5,10,12,14) 89.9908 calculate D2E/DX2 analytically ! ! D29 D(9,10,12,13) 22.6223 calculate D2E/DX2 analytically ! ! D30 D(9,10,12,14) 177.5755 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,13) 163.6158 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,14) -41.4309 calculate D2E/DX2 analytically ! ! D33 D(10,12,14,6) -65.1818 calculate D2E/DX2 analytically ! ! D34 D(10,12,14,7) -63.7877 calculate D2E/DX2 analytically ! ! D35 D(10,12,14,8) -89.9911 calculate D2E/DX2 analytically ! ! D36 D(10,12,14,15) -177.5762 calculate D2E/DX2 analytically ! ! D37 D(10,12,14,16) 41.4313 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,6) 89.7714 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 91.1656 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,8) 64.9621 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -22.623 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -163.6154 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002937 -0.017720 0.000172 2 1 0 -0.000500 -0.003833 1.090620 3 6 0 1.241518 0.023993 -0.656055 4 1 0 2.124969 -0.303194 -0.108052 5 1 0 1.274390 -0.259429 -1.706585 6 6 0 -1.159223 0.444268 -0.656036 7 1 0 -2.101275 0.436665 -0.108019 8 1 0 -1.286439 0.188881 -1.706567 9 1 0 2.520446 1.955917 -1.437733 10 6 0 1.578393 1.948314 -0.889716 11 1 0 1.705610 2.203701 0.160814 12 6 0 0.422108 2.410303 -1.545925 13 1 0 0.419672 2.396416 -2.636373 14 6 0 -0.822347 2.368590 -0.889698 15 1 0 -1.705798 2.695777 -1.437701 16 1 0 -0.855219 2.652011 0.160832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407495 2.143422 0.000000 4 H 2.149695 2.458465 1.089882 0.000000 5 H 2.145462 3.084644 1.088587 1.811272 0.000000 6 C 1.407494 2.143418 2.437250 3.412462 2.742501 7 H 2.149696 2.458460 3.412463 4.290516 3.799352 8 H 2.145465 3.084645 2.742505 3.799354 2.599775 9 H 3.511449 4.072881 2.445200 2.651044 2.555913 10 C 2.675406 3.197736 1.967509 2.445206 2.373567 11 H 2.807071 2.940843 2.373559 2.555910 3.120920 12 C 2.909703 3.599725 2.675402 3.511449 2.807074 13 H 3.599725 4.452889 3.197731 4.072878 2.940844 14 C 2.675402 3.197731 3.132293 4.054142 3.459782 15 H 3.511450 4.072879 4.054142 5.043468 4.205598 16 H 2.807073 2.940843 3.459782 4.205598 4.061892 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088587 1.811273 0.000000 9 H 4.054145 5.043468 4.205599 0.000000 10 C 3.132300 4.054145 3.459786 1.089882 0.000000 11 H 3.459785 4.205599 4.061893 1.811273 1.088587 12 C 2.675407 3.511450 2.807073 2.149696 1.407494 13 H 3.197737 4.072883 2.940845 2.458460 2.143418 14 C 1.967510 2.445201 2.373560 3.412463 2.437250 15 H 2.445207 2.651046 2.555910 4.290516 3.412462 16 H 2.373567 2.555913 3.120920 3.799352 2.742501 11 12 13 14 15 11 H 0.000000 12 C 2.145465 0.000000 13 H 3.084645 1.090539 0.000000 14 C 2.742505 1.407495 2.143422 0.000000 15 H 3.799354 2.149696 2.458466 1.089882 0.000000 16 H 2.599775 2.145462 3.084645 1.088587 1.811272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 -0.000069 -0.260172 2 1 0 1.823189 -0.000086 -1.277903 3 6 0 0.950283 -1.218671 0.254202 4 1 0 1.311508 -2.145321 -0.191532 5 1 0 0.814176 -1.299924 1.331186 6 6 0 0.950406 1.218579 0.254202 7 1 0 1.311715 2.145195 -0.191537 8 1 0 0.814297 1.299851 1.331185 9 1 0 -1.311714 -2.145195 0.191536 10 6 0 -0.950406 -1.218579 -0.254203 11 1 0 -0.814297 -1.299850 -1.331185 12 6 0 -1.431400 0.000069 0.260172 13 1 0 -1.823190 0.000085 1.277903 14 6 0 -0.950284 1.218671 -0.254201 15 1 0 -1.311509 2.145321 0.191533 16 1 0 -0.814176 1.299925 -1.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148370 4.0709601 2.4592876 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289247497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.4365D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 2.03D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831600 0.377857 0.552864 -0.028095 -0.033089 0.552865 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092117 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552865 -0.053272 -0.047611 0.005478 -0.008052 5.092113 7 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 8 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 9 H 0.002173 -0.000048 -0.009394 -0.000789 -0.002091 0.000565 10 C -0.040064 -0.001121 0.148789 -0.009393 -0.023418 -0.021659 11 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 12 C -0.055275 -0.000547 -0.040064 0.002173 -0.007663 -0.040064 13 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 14 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148789 15 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009393 16 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 7 8 9 10 11 12 1 C -0.028095 -0.033089 0.002173 -0.040064 -0.007663 -0.055275 2 H -0.007270 0.005619 -0.000048 -0.001121 0.001524 -0.000547 3 C 0.005478 -0.008052 -0.009394 0.148789 -0.023418 -0.040064 4 H -0.000204 -0.000122 -0.000789 -0.009393 -0.002091 0.002173 5 H -0.000122 0.004809 -0.002091 -0.023418 0.002412 -0.007663 6 C 0.359563 0.375396 0.000565 -0.021659 -0.000150 -0.040064 7 H 0.577365 -0.041723 -0.000002 0.000565 -0.000044 0.002173 8 H -0.041723 0.575623 -0.000044 -0.000150 0.000066 -0.007663 9 H -0.000002 -0.000044 0.577365 0.359563 -0.041723 -0.028095 10 C 0.000565 -0.000150 0.359563 5.092114 0.375396 0.552864 11 H -0.000044 0.000066 -0.041723 0.375396 0.575623 -0.033089 12 C 0.002173 -0.007663 -0.028095 0.552864 -0.033089 4.831600 13 H -0.000048 0.001524 -0.007270 -0.053272 0.005619 0.377857 14 C -0.009393 -0.023418 0.005478 -0.047611 -0.008052 0.552864 15 H -0.000789 -0.002091 -0.000204 0.005478 -0.000122 -0.028095 16 H -0.002091 0.002412 -0.000122 -0.008052 0.004809 -0.033089 13 14 15 16 1 C -0.000547 -0.040064 0.002173 -0.007663 2 H 0.000027 -0.001121 -0.000048 0.001524 3 C -0.001121 -0.021659 0.000565 -0.000150 4 H -0.000048 0.000565 -0.000002 -0.000044 5 H 0.001524 -0.000150 -0.000044 0.000066 6 C -0.001121 0.148789 -0.009393 -0.023418 7 H -0.000048 -0.009393 -0.000789 -0.002091 8 H 0.001524 -0.023418 -0.002091 0.002412 9 H -0.007270 0.005478 -0.000204 -0.000122 10 C -0.053272 -0.047611 0.005478 -0.008052 11 H 0.005619 -0.008052 -0.000122 0.004809 12 C 0.377857 0.552864 -0.028095 -0.033089 13 H 0.616933 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092116 0.359563 0.375396 15 H -0.007270 0.359563 0.577365 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.045887 2 H 0.114867 3 C -0.330030 4 H 0.144637 5 H 0.150901 6 C -0.330028 7 H 0.144637 8 H 0.150902 9 H 0.144637 10 C -0.330028 11 H 0.150902 12 C -0.045886 13 H 0.114867 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068981 3 C -0.034491 6 C -0.034489 10 C -0.034490 12 C 0.068981 14 C -0.034491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199728 2 H 0.009252 3 C 0.126314 4 H -0.001759 5 H -0.029317 6 C 0.126315 7 H -0.001759 8 H -0.029317 9 H -0.001759 10 C 0.126314 11 H -0.029317 12 C -0.199728 13 H 0.009252 14 C 0.126315 15 H -0.001760 16 H -0.029318 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190476 2 H 0.000000 3 C 0.095237 4 H 0.000000 5 H 0.000000 6 C 0.095239 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.095239 11 H 0.000000 12 C -0.190476 13 H 0.000000 14 C 0.095237 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0003 XZ= -1.6705 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0003 XZ= -1.6705 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0110 YYYY= -319.8151 ZZZZ= -91.2951 XXXY= 0.0023 XXXZ= -10.2052 YYYX= 0.0005 YYYZ= 0.0005 ZZZX= -1.4145 ZZZY= 0.0001 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6275 XXYZ= 0.0001 YYXZ= -3.3161 ZZXY= 0.0001 N-N= 2.306289247497D+02 E-N=-1.003393043152D+03 KE= 2.321957708922D+02 Exact polarizability: 72.864 0.000 75.898 -6.017 0.000 53.231 Approx polarizability: 136.615 -0.001 119.563 -14.515 0.001 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5343 0.0006 0.0007 0.0009 21.8459 27.2484 Low frequencies --- 39.6927 194.4986 267.9711 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.5343 194.4986 267.9380 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 4 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 5 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 10 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 11 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 12 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 15 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 16 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 4 5 6 A A A Frequencies -- 375.6135 387.7327 439.3669 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 -0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 -0.16 3 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 -0.01 0.09 0.06 4 1 0.03 0.02 -0.18 -0.14 0.14 0.06 -0.07 -0.03 0.27 5 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 -0.03 0.34 0.08 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 -0.01 -0.09 0.06 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 -0.07 0.03 0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 -0.03 -0.34 0.08 9 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 0.07 -0.03 -0.27 10 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 0.01 0.09 -0.06 11 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 0.03 0.34 -0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 0.11 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 0.16 14 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 0.01 -0.09 -0.06 15 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 0.07 0.03 -0.27 16 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 486.9924 518.3562 780.3208 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 3 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 4 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 5 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 6 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 9 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 10 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 11 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 14 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 15 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 16 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 10 11 12 A A A Frequencies -- 791.4996 828.5263 882.7247 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4219 0.0000 30.2610 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 4 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 5 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 7 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 8 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 9 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 10 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 11 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 12 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 13 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 14 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 16 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.5651 988.7929 990.0070 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1094 0.0000 18.9012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 3 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 4 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 5 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 6 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 7 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 8 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 9 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 10 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 11 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 14 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 15 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 16 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 16 17 18 A A A Frequencies -- 1002.1496 1036.7499 1053.4068 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 3 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 4 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 5 1 -0.24 -0.23 -0.03 -0.07 0.04 0.01 0.19 -0.01 0.02 6 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 7 1 -0.26 0.16 0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 8 1 0.24 -0.23 0.03 -0.08 -0.04 0.01 0.19 0.01 0.02 9 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 10 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 11 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 -0.19 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 13 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 14 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 15 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 16 1 0.24 0.23 0.03 -0.07 0.04 0.01 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0577 1127.1802 1127.5266 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 3 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 4 1 0.20 0.09 -0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 5 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 0.43 -0.02 0.12 6 6 0.01 0.01 0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 7 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 8 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 9 1 -0.20 0.09 0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 10 6 0.01 0.01 0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 11 1 0.41 -0.12 0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 13 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 0.01 -0.02 0.06 0.02 0.02 0.03 0.03 -0.05 15 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 16 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8373 1260.0163 1271.6603 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 4 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 5 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 9 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 10 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 11 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 12 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 14 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 15 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 16 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.1186 1301.6560 1439.5473 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 4 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 5 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 6 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 10 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 11 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 14 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 15 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 16 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5584 1549.5187 1550.5102 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 2 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 3 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 4 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 5 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 6 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 7 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 8 1 0.10 0.27 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 9 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 10 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 11 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 12 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 13 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 14 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 15 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 16 1 0.10 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.0672 1609.5402 3127.8825 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3047 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 4 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 5 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 6 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 7 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 8 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 9 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 10 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 11 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 15 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 16 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 34 35 36 A A A Frequencies -- 3128.9169 3132.0872 3132.6185 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2922 52.7871 0.0000 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 -0.01 0.00 0.02 2 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 3 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 4 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 5 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 6 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 7 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 8 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 9 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 10 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 11 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 14 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 15 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 16 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.28 37 38 39 A A A Frequencies -- 3143.6708 3144.9517 3196.4091 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8234 0.0000 11.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.30 0.14 5 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.30 -0.14 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.34 9 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.30 -0.14 10 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.34 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.30 0.14 16 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.34 40 41 42 A A A Frequencies -- 3199.7249 3200.5402 3202.7662 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0444 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 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.11 -0.30 -0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 5 1 0.05 0.03 -0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.11 0.30 -0.14 -0.11 -0.30 0.14 -0.11 -0.28 0.13 8 1 0.05 -0.03 -0.34 -0.05 0.03 0.36 -0.05 0.03 0.35 9 1 -0.11 -0.30 0.14 0.11 0.30 -0.14 -0.11 -0.28 0.13 10 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 11 1 -0.05 0.03 0.34 0.05 -0.03 -0.36 -0.05 0.03 0.35 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.11 0.30 0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 16 1 -0.05 -0.03 0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73562 443.32077 733.84715 X 0.99990 0.00004 -0.01409 Y -0.00004 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14038 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.43 1621.76 1622.26 1670.18 1812.88 1829.63 1866.26 1872.79 2071.18 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.13 4523.04 4524.88 4598.91 4603.68 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882904D-52 -52.054086 -119.858963 Total V=0 0.193281D+14 13.286189 30.592580 Vib (Bot) 0.234003D-64 -64.630778 -148.817867 Vib (Bot) 1 0.102731D+01 0.011700 0.026939 Vib (Bot) 2 0.722048D+00 -0.141434 -0.325664 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463778D+00 -0.333690 -0.768349 Vib (Bot) 5 0.393653D+00 -0.404886 -0.932285 Vib (Bot) 6 0.341362D+00 -0.466785 -1.074812 Vib (Bot) 7 0.311865D+00 -0.506034 -1.165186 Vib (V=0) 0.512267D+01 0.709497 1.633677 Vib (V=0) 1 0.164252D+01 0.215511 0.496233 Vib (V=0) 2 0.137827D+01 0.139333 0.320827 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118198D+01 0.072608 0.167187 Vib (V=0) 5 0.113637D+01 0.055519 0.127836 Vib (V=0) 6 0.110542D+01 0.043526 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110895 11.768270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000686 0.000001962 0.000039238 2 1 0.000000439 0.000001041 -0.000009129 3 6 0.000027347 -0.000009628 -0.000010804 4 1 -0.000004657 0.000002313 -0.000000019 5 1 -0.000000335 -0.000002231 0.000005067 6 6 -0.000029735 0.000002659 -0.000011112 7 1 0.000005313 0.000000059 -0.000000180 8 1 -0.000000368 -0.000003028 0.000005124 9 1 -0.000005175 -0.000000045 0.000000106 10 6 0.000029790 -0.000002711 0.000011011 11 1 0.000000392 0.000003062 -0.000004906 12 6 -0.000001251 -0.000002001 -0.000039212 13 1 -0.000000428 -0.000001041 0.000009166 14 6 -0.000027073 0.000009715 0.000010707 15 1 0.000004730 -0.000002356 0.000000066 16 1 0.000000326 0.000002229 -0.000005124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039238 RMS 0.000012440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027450 RMS 0.000005368 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R13 R7 R14 R9 R16 1 -0.36277 0.36277 -0.23093 0.23093 -0.23093 R6 R15 R10 R17 R8 1 0.23093 -0.13743 0.13743 -0.13742 0.13742 Angle between quadratic step and forces= 75.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R7 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R10 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R15 4.48539 0.00000 0.00000 0.00013 0.00013 4.48553 R16 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R17 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R22 2.65978 0.00003 0.00000 0.00004 0.00004 2.65983 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A5 2.05886 0.00000 0.00000 0.00001 0.00001 2.05888 A6 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A7 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A8 1.61044 0.00000 0.00000 -0.00004 -0.00004 1.61041 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A11 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A12 1.45193 0.00000 0.00000 0.00000 0.00000 1.45192 A13 2.17161 0.00000 0.00000 -0.00003 -0.00003 2.17158 A14 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A17 1.80877 0.00000 0.00000 -0.00003 -0.00003 1.80874 A18 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54474 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A23 1.45192 0.00000 0.00000 0.00001 0.00001 1.45193 A24 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80877 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.54474 0.00000 0.00000 0.00003 0.00003 1.54478 A29 1.45192 0.00000 0.00000 0.00001 0.00001 1.45193 A30 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A31 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A32 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A33 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A37 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00004 -0.00004 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17161 0.00000 0.00000 -0.00003 -0.00003 2.17158 A48 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A49 2.05886 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39485 0.00000 0.00000 -0.00009 -0.00009 0.39475 D2 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85559 D3 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D4 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D5 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D6 3.09929 0.00000 0.00000 0.00004 0.00004 3.09933 D7 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D8 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D9 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D10 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D11 -0.39483 0.00000 0.00000 0.00008 0.00008 -0.39475 D12 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D13 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D14 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D15 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D16 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D17 0.72310 0.00000 0.00000 -0.00009 -0.00009 0.72301 D18 -1.13764 0.00000 0.00000 -0.00007 -0.00007 -1.13770 D19 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D20 -1.57064 0.00000 0.00000 -0.00005 -0.00005 -1.57068 D21 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D24 1.13764 0.00000 0.00000 0.00007 0.00007 1.13770 D25 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D26 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D27 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D28 1.57064 0.00000 0.00000 0.00005 0.00005 1.57068 D29 0.39483 0.00000 0.00000 -0.00008 -0.00008 0.39475 D30 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D31 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D32 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72301 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D35 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D36 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D37 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D38 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D39 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D40 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D41 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D42 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85559 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.287667D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,9) 2.4452 -DE/DX = 0.0 ! ! R7 R(3,10) 1.9675 -DE/DX = 0.0 ! ! R8 R(3,11) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,10) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,10) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(10,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6355 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6353 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.951 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2533 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9643 -DE/DX = 0.0 ! ! A6 A(1,3,9) 129.4134 -DE/DX = 0.0 ! ! A7 A(1,3,10) 103.6354 -DE/DX = 0.0 ! ! A8 A(1,3,11) 92.2715 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A10 A(4,3,9) 88.5076 -DE/DX = 0.0 ! ! A11 A(4,3,11) 86.7984 -DE/DX = 0.0 ! ! A12 A(5,3,9) 83.1892 -DE/DX = 0.0 ! ! A13 A(5,3,11) 124.4239 -DE/DX = 0.0 ! ! A14 A(9,3,11) 44.1261 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.2535 -DE/DX = 0.0 ! ! A16 A(1,6,8) 117.9647 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.6351 -DE/DX = 0.0 ! ! A18 A(1,6,15) 129.413 -DE/DX = 0.0 ! ! A19 A(1,6,16) 92.2713 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5074 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.7982 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.1887 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4233 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.126 -DE/DX = 0.0 ! ! A26 A(3,10,12) 103.6352 -DE/DX = 0.0 ! ! A27 A(4,10,5) 44.126 -DE/DX = 0.0 ! ! A28 A(4,10,9) 88.5073 -DE/DX = 0.0 ! ! A29 A(4,10,11) 83.1887 -DE/DX = 0.0 ! ! A30 A(4,10,12) 129.4131 -DE/DX = 0.0 ! ! A31 A(5,10,9) 86.7982 -DE/DX = 0.0 ! ! A32 A(5,10,11) 124.4233 -DE/DX = 0.0 ! ! A33 A(5,10,12) 92.2713 -DE/DX = 0.0 ! ! A34 A(9,10,11) 112.4945 -DE/DX = 0.0 ! ! A35 A(9,10,12) 118.2535 -DE/DX = 0.0 ! ! A36 A(11,10,12) 117.9647 -DE/DX = 0.0 ! ! A37 A(10,12,13) 117.6353 -DE/DX = 0.0 ! ! A38 A(10,12,14) 119.951 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6355 -DE/DX = 0.0 ! ! A40 A(6,14,12) 103.6354 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1261 -DE/DX = 0.0 ! ! A42 A(7,14,12) 129.4134 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5077 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.1892 -DE/DX = 0.0 ! ! A45 A(8,14,12) 92.2716 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.7984 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4239 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.2533 -DE/DX = 0.0 ! ! A49 A(12,14,16) 117.9642 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.623 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6154 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -91.1655 -DE/DX = 0.0 ! ! D4 D(2,1,3,10) -89.7714 -DE/DX = 0.0 ! ! D5 D(2,1,3,11) -64.9621 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.5762 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -41.4313 -DE/DX = 0.0 ! ! D8 D(6,1,3,9) 63.7878 -DE/DX = 0.0 ! ! D9 D(6,1,3,10) 65.1818 -DE/DX = 0.0 ! ! D10 D(6,1,3,11) 89.9911 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -22.6222 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -163.6158 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) 89.7716 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) 91.1657 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) 64.9625 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.5756 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 41.4309 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -65.1817 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) -63.7877 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -89.9909 -DE/DX = 0.0 ! ! D21 D(1,3,10,12) -54.0216 -DE/DX = 0.0 ! ! D22 D(1,6,14,12) 54.0215 -DE/DX = 0.0 ! ! D23 D(3,10,12,13) -89.7716 -DE/DX = 0.0 ! ! D24 D(3,10,12,14) 65.1817 -DE/DX = 0.0 ! ! D25 D(4,10,12,13) -91.1656 -DE/DX = 0.0 ! ! D26 D(4,10,12,14) 63.7877 -DE/DX = 0.0 ! ! D27 D(5,10,12,13) -64.9624 -DE/DX = 0.0 ! ! D28 D(5,10,12,14) 89.9908 -DE/DX = 0.0 ! ! D29 D(9,10,12,13) 22.6223 -DE/DX = 0.0 ! ! D30 D(9,10,12,14) 177.5755 -DE/DX = 0.0 ! ! D31 D(11,10,12,13) 163.6158 -DE/DX = 0.0 ! ! D32 D(11,10,12,14) -41.4309 -DE/DX = 0.0 ! ! D33 D(10,12,14,6) -65.1818 -DE/DX = 0.0 ! ! D34 D(10,12,14,7) -63.7877 -DE/DX = 0.0 ! ! D35 D(10,12,14,8) -89.9911 -DE/DX = 0.0 ! ! D36 D(10,12,14,15) -177.5762 -DE/DX = 0.0 ! ! D37 D(10,12,14,16) 41.4313 -DE/DX = 0.0 ! ! D38 D(13,12,14,6) 89.7714 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 91.1656 -DE/DX = 0.0 ! ! D40 D(13,12,14,8) 64.9621 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.623 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 5 minutes 3.3 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 14:57:38 2011.