Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557178/Gau-27774.inp" -scrdir="/scratch/webmo-13362/557178/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27775. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------------- C8H122 E,4Z,6Z-octa-2,4,6-triene low energy conformer ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.49731 B2 1.34561 B3 1.46747 B4 1.35381 B5 1.46476 B6 1.34454 B7 1.50034 B8 1.09919 B9 1.0955 B10 1.09894 B11 1.0886 B12 1.09191 B13 1.09075 B14 1.09217 B15 1.09199 B16 1.09022 B17 1.10056 B18 1.09352 B19 1.09682 A1 126.89012 A2 128.72748 A3 131.52075 A4 132.04723 A5 128.57192 A6 124.25755 A7 111.168 A8 111.66973 A9 111.47033 A10 119.20581 A11 114.09005 A12 114.97602 A13 115.18816 A14 116.82918 A15 117.10624 A16 111.15887 A17 111.68008 A18 110.79535 D1 -2.0351 D2 180. D3 6.56746 D4 -180. D5 175.91881 D6 -118.85811 D7 1.82689 D8 122.76988 D9 -2.40361 D10 -4.43989 D11 -176.60995 D12 -171.55666 D13 -175.31687 D14 177.21446 D15 -100.38496 D16 18.94054 D17 140.635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4973 estimate D2E/DX2 ! ! R2 R(1,18) 1.1006 estimate D2E/DX2 ! ! R3 R(1,19) 1.0935 estimate D2E/DX2 ! ! R4 R(1,20) 1.0968 estimate D2E/DX2 ! ! R5 R(2,3) 1.3456 estimate D2E/DX2 ! ! R6 R(2,17) 1.0902 estimate D2E/DX2 ! ! R7 R(3,4) 1.4675 estimate D2E/DX2 ! ! R8 R(3,16) 1.092 estimate D2E/DX2 ! ! R9 R(4,5) 1.3538 estimate D2E/DX2 ! ! R10 R(4,15) 1.0922 estimate D2E/DX2 ! ! R11 R(5,6) 1.4648 estimate D2E/DX2 ! ! R12 R(5,14) 1.0908 estimate D2E/DX2 ! ! R13 R(6,7) 1.3445 estimate D2E/DX2 ! ! R14 R(6,13) 1.0919 estimate D2E/DX2 ! ! R15 R(7,8) 1.5003 estimate D2E/DX2 ! ! R16 R(7,12) 1.0886 estimate D2E/DX2 ! ! R17 R(8,9) 1.0992 estimate D2E/DX2 ! ! R18 R(8,10) 1.0955 estimate D2E/DX2 ! ! R19 R(8,11) 1.0989 estimate D2E/DX2 ! ! A1 A(2,1,18) 111.1589 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.6801 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.7953 estimate D2E/DX2 ! ! A4 A(18,1,19) 106.9236 estimate D2E/DX2 ! ! A5 A(18,1,20) 107.1129 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.9814 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.8901 estimate D2E/DX2 ! ! A8 A(1,2,17) 115.9998 estimate D2E/DX2 ! ! A9 A(3,2,17) 117.1062 estimate D2E/DX2 ! ! A10 A(2,3,4) 128.7275 estimate D2E/DX2 ! ! A11 A(2,3,16) 116.8292 estimate D2E/DX2 ! ! A12 A(4,3,16) 114.1429 estimate D2E/DX2 ! ! A13 A(3,4,5) 131.5207 estimate D2E/DX2 ! ! A14 A(3,4,15) 113.2684 estimate D2E/DX2 ! ! A15 A(5,4,15) 115.1882 estimate D2E/DX2 ! ! A16 A(4,5,6) 132.0472 estimate D2E/DX2 ! ! A17 A(4,5,14) 114.976 estimate D2E/DX2 ! ! A18 A(6,5,14) 112.9124 estimate D2E/DX2 ! ! A19 A(5,6,7) 128.5719 estimate D2E/DX2 ! ! A20 A(5,6,13) 114.0901 estimate D2E/DX2 ! ! A21 A(7,6,13) 117.2 estimate D2E/DX2 ! ! A22 A(6,7,8) 124.2576 estimate D2E/DX2 ! ! A23 A(6,7,12) 119.2058 estimate D2E/DX2 ! ! A24 A(8,7,12) 116.5168 estimate D2E/DX2 ! ! A25 A(7,8,9) 111.168 estimate D2E/DX2 ! ! A26 A(7,8,10) 111.6697 estimate D2E/DX2 ! ! A27 A(7,8,11) 111.4703 estimate D2E/DX2 ! ! A28 A(9,8,10) 107.9937 estimate D2E/DX2 ! ! A29 A(9,8,11) 106.2727 estimate D2E/DX2 ! ! A30 A(10,8,11) 108.0311 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -100.385 estimate D2E/DX2 ! ! D2 D(18,1,2,17) 80.3583 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 18.9405 estimate D2E/DX2 ! ! D4 D(19,1,2,17) -160.3162 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 140.635 estimate D2E/DX2 ! ! D6 D(20,1,2,17) -38.6218 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -2.0351 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -175.3169 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 177.2145 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 3.9327 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -1.8478 estimate D2E/DX2 ! ! D13 D(16,3,4,5) -6.5691 estimate D2E/DX2 ! ! D14 D(16,3,4,15) 171.5832 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 6.5675 estimate D2E/DX2 ! ! D16 D(3,4,5,14) -176.6099 estimate D2E/DX2 ! ! D17 D(15,4,5,6) -171.5567 estimate D2E/DX2 ! ! D18 D(15,4,5,14) 5.2659 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D20 D(4,5,6,13) -4.4399 estimate D2E/DX2 ! ! D21 D(14,5,6,7) 3.1269 estimate D2E/DX2 ! ! D22 D(14,5,6,13) 178.6871 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 175.9188 estimate D2E/DX2 ! ! D24 D(5,6,7,12) -2.4036 estimate D2E/DX2 ! ! D25 D(13,6,7,8) 0.4762 estimate D2E/DX2 ! ! D26 D(13,6,7,12) -177.8462 estimate D2E/DX2 ! ! D27 D(6,7,8,9) -118.8581 estimate D2E/DX2 ! ! D28 D(6,7,8,10) 1.8269 estimate D2E/DX2 ! ! D29 D(6,7,8,11) 122.7699 estimate D2E/DX2 ! ! D30 D(12,7,8,9) 59.5054 estimate D2E/DX2 ! ! D31 D(12,7,8,10) -179.8096 estimate D2E/DX2 ! ! D32 D(12,7,8,11) -58.8666 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 91 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.497311 3 6 0 1.076205 0.000000 2.305058 4 6 0 2.497246 -0.040654 1.941128 5 6 0 3.618301 -0.042997 2.700100 6 6 0 3.822640 -0.130695 4.147882 7 6 0 4.979532 -0.126573 4.832998 8 6 0 5.074393 -0.133751 6.330322 9 1 0 5.587234 0.765495 6.699863 10 1 0 4.084682 -0.175231 6.798160 11 1 0 5.657967 -0.991712 6.692282 12 1 0 5.920331 -0.089648 4.286577 13 1 0 2.898329 -0.131802 4.729184 14 1 0 4.553867 -0.020372 2.139791 15 1 0 2.665028 -0.107218 0.863981 16 1 0 0.887392 -0.079559 3.377657 17 1 0 -0.979801 -0.012711 1.975226 18 1 0 -0.185014 1.009552 -0.397253 19 1 0 0.961145 -0.329834 -0.403972 20 1 0 -0.792732 -0.650346 -0.389404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497311 0.000000 3 C 2.543916 1.345613 0.000000 4 C 3.163206 2.536704 1.467466 0.000000 5 C 4.514919 3.813221 2.572967 1.353812 0.000000 6 C 5.642214 4.653513 3.309983 2.575760 1.464759 7 C 6.940435 5.994879 4.652146 3.812091 2.531638 8 C 8.114205 7.008948 5.675046 5.090714 3.912410 9 H 8.757359 7.672661 6.344264 5.730922 4.530835 10 H 7.932863 6.694351 5.410139 5.111636 4.126632 11 H 8.819452 7.744922 6.420574 5.785165 4.582338 12 H 7.309795 6.545102 5.234502 4.149824 2.796145 13 H 5.548231 4.343120 3.035440 2.818232 2.154862 14 H 5.031582 4.599010 3.481646 2.066293 1.090752 15 H 2.803629 2.741345 2.147686 1.092166 2.069827 16 H 3.493188 2.080744 1.091993 2.157953 2.813945 17 H 2.204924 1.090218 2.082333 3.477327 4.654986 18 H 1.100562 2.154715 3.148389 3.710186 5.016638 19 H 1.093519 2.155798 2.731460 2.818284 4.096097 20 H 1.096818 2.147340 3.343053 4.077630 5.419513 6 7 8 9 10 6 C 0.000000 7 C 1.344545 0.000000 8 C 2.515937 1.500343 0.000000 9 H 3.229482 2.156449 1.099186 0.000000 10 H 2.663573 2.159858 1.095500 1.775469 0.000000 11 H 3.253267 2.160018 1.098941 1.758646 1.775691 12 H 2.102672 1.088596 2.212340 2.581893 3.112070 13 H 1.091909 2.083798 2.701648 3.452381 2.385368 14 H 2.139928 2.728706 4.224258 4.741276 4.684497 15 H 3.482043 4.594605 5.973828 6.584712 6.102009 16 H 3.035052 4.343483 5.123685 5.817189 4.683125 17 H 5.272361 6.610104 7.458872 8.127346 6.995433 18 H 6.166012 7.437664 8.615612 9.151365 8.450324 19 H 5.380259 6.604135 7.893539 8.547802 7.851820 20 H 6.492970 7.801722 8.935589 9.641903 8.699194 11 12 13 14 15 11 H 0.000000 12 H 2.582629 0.000000 13 H 3.494110 3.054533 0.000000 14 H 4.784111 2.545725 3.075415 0.000000 15 H 6.611286 4.723502 3.872315 2.280996 0.000000 16 H 5.880234 5.114363 2.423473 3.870252 3.078850 17 H 8.201769 7.277367 4.757978 5.536119 3.811636 18 H 9.402499 7.773142 6.090160 5.473054 3.310683 19 H 8.535516 6.830261 5.490099 4.412952 2.135528 20 H 9.585319 8.200268 6.331885 5.948093 3.717804 16 17 18 19 20 16 H 0.000000 17 H 2.336169 0.000000 18 H 4.072611 2.702844 0.000000 19 H 3.790619 3.086814 1.762861 0.000000 20 H 4.164056 2.456228 1.767667 1.782982 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.968498 0.224347 -0.014182 2 6 0 -2.903055 -0.827420 0.009449 3 6 0 -1.572398 -0.628836 0.033720 4 6 0 -0.832510 0.638070 0.002546 5 6 0 0.494985 0.902829 0.024185 6 6 0 1.670350 0.030985 -0.038460 7 6 0 2.970341 0.373152 -0.011139 8 6 0 4.102554 -0.611133 0.006331 9 1 0 4.708846 -0.502587 0.916736 10 1 0 3.741095 -1.644318 -0.038356 11 1 0 4.786086 -0.453009 -0.839513 12 1 0 3.241614 1.426708 0.027230 13 1 0 1.434805 -1.035214 -0.040290 14 1 0 0.752969 1.962366 0.047981 15 1 0 -1.479884 1.513883 -0.079209 16 1 0 -0.940292 -1.516930 -0.030919 17 1 0 -3.250923 -1.860530 -0.006209 18 1 0 -4.400052 0.375209 0.986936 19 1 0 -3.574693 1.191052 -0.340039 20 1 0 -4.790177 -0.068592 -0.679044 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8031468 0.6180920 0.5817657 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 317.0907844546 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.90D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.027285205 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0105 ********************************************************************** 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) (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) (A) (A) (A) (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 -- -10.19025 -10.18858 -10.18757 -10.18645 -10.18407 Alpha occ. eigenvalues -- -10.18352 -10.18287 -10.18151 -0.81038 -0.78936 Alpha occ. eigenvalues -- -0.75150 -0.69761 -0.66643 -0.58890 -0.55671 Alpha occ. eigenvalues -- -0.51086 -0.48159 -0.45213 -0.42868 -0.41116 Alpha occ. eigenvalues -- -0.41056 -0.40519 -0.38407 -0.36854 -0.36576 Alpha occ. eigenvalues -- -0.34983 -0.32364 -0.31040 -0.26716 -0.19869 Alpha virt. eigenvalues -- -0.03658 0.04575 0.09763 0.10578 0.11925 Alpha virt. eigenvalues -- 0.12473 0.13263 0.13970 0.16338 0.17085 Alpha virt. eigenvalues -- 0.17301 0.17702 0.18668 0.21515 0.23423 Alpha virt. eigenvalues -- 0.24361 0.28898 0.31804 0.35403 0.39890 Alpha virt. eigenvalues -- 0.42594 0.46074 0.47364 0.50901 0.52118 Alpha virt. eigenvalues -- 0.54563 0.56451 0.58118 0.58717 0.59953 Alpha virt. eigenvalues -- 0.60752 0.62190 0.62759 0.64033 0.65269 Alpha virt. eigenvalues -- 0.68717 0.69906 0.72034 0.73451 0.74343 Alpha virt. eigenvalues -- 0.77499 0.77845 0.85093 0.85901 0.87264 Alpha virt. eigenvalues -- 0.87662 0.87847 0.89509 0.89883 0.90963 Alpha virt. eigenvalues -- 0.93378 0.94251 0.95094 0.96335 0.98099 Alpha virt. eigenvalues -- 0.99825 1.04241 1.10765 1.13222 1.18129 Alpha virt. eigenvalues -- 1.21156 1.26388 1.30981 1.34026 1.36599 Alpha virt. eigenvalues -- 1.38612 1.40376 1.44970 1.49808 1.52926 Alpha virt. eigenvalues -- 1.58674 1.61446 1.67376 1.75857 1.77304 Alpha virt. eigenvalues -- 1.81121 1.85735 1.87745 1.91618 1.92893 Alpha virt. eigenvalues -- 1.94822 1.98586 2.03972 2.04676 2.09581 Alpha virt. eigenvalues -- 2.09924 2.12068 2.16084 2.24144 2.27894 Alpha virt. eigenvalues -- 2.29231 2.30374 2.31840 2.42349 2.43261 Alpha virt. eigenvalues -- 2.45889 2.48627 2.52401 2.57818 2.60916 Alpha virt. eigenvalues -- 2.68556 2.80386 2.84620 2.96128 3.10183 Alpha virt. eigenvalues -- 3.18243 4.06689 4.11496 4.15452 4.20813 Alpha virt. eigenvalues -- 4.27996 4.35338 4.44608 4.58475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106254 0.376064 -0.042384 -0.014580 0.000311 -0.000002 2 C 0.376064 4.888889 0.657390 -0.026245 0.004017 0.000190 3 C -0.042384 0.657390 4.820948 0.440196 -0.033876 -0.009453 4 C -0.014580 -0.026245 0.440196 4.912473 0.601963 -0.032896 5 C 0.000311 0.004017 -0.033876 0.601963 4.892989 0.436808 6 C -0.000002 0.000190 -0.009453 -0.032896 0.436808 4.815212 7 C 0.000000 -0.000001 0.000150 0.004436 -0.018091 0.655424 8 C -0.000000 -0.000000 0.000001 -0.000195 0.004005 -0.016517 9 H 0.000000 -0.000000 -0.000000 0.000003 -0.000117 -0.001455 10 H -0.000000 0.000000 -0.000001 0.000003 0.000188 -0.005275 11 H -0.000000 -0.000000 -0.000000 0.000004 -0.000091 -0.000996 12 H -0.000000 0.000000 0.000005 0.000131 -0.009119 -0.046718 13 H 0.000001 0.000014 0.003525 -0.009213 -0.050211 0.356535 14 H 0.000000 -0.000167 0.005787 -0.036914 0.353839 -0.062293 15 H 0.004203 -0.009770 -0.058897 0.350432 -0.034346 0.005581 16 H 0.006651 -0.046021 0.356998 -0.055241 -0.008918 0.003265 17 H -0.060807 0.362556 -0.027633 0.004964 -0.000169 -0.000002 18 H 0.368494 -0.032986 -0.002445 0.000725 0.000010 0.000000 19 H 0.372122 -0.031596 -0.008496 0.002721 0.000050 -0.000000 20 H 0.369646 -0.027637 0.002070 0.000268 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 3 C 0.000150 0.000001 -0.000000 -0.000001 -0.000000 0.000005 4 C 0.004436 -0.000195 0.000003 0.000003 0.000004 0.000131 5 C -0.018091 0.004005 -0.000117 0.000188 -0.000091 -0.009119 6 C 0.655424 -0.016517 -0.001455 -0.005275 -0.000996 -0.046718 7 C 4.891792 0.365845 -0.030849 -0.036097 -0.030717 0.362346 8 C 0.365845 5.096829 0.367683 0.373605 0.366259 -0.056648 9 H -0.030849 0.367683 0.570911 -0.027786 -0.037080 -0.000540 10 H -0.036097 0.373605 -0.027786 0.555435 -0.027974 0.004588 11 H -0.030717 0.366259 -0.037080 -0.027974 0.573693 -0.000513 12 H 0.362346 -0.056648 -0.000540 0.004588 -0.000513 0.607822 13 H -0.057303 -0.011477 0.000166 0.007555 0.000175 0.007005 14 H -0.008271 0.000029 -0.000000 0.000015 0.000003 0.006391 15 H -0.000145 0.000001 -0.000000 -0.000000 -0.000000 -0.000011 16 H 0.000012 -0.000002 0.000000 -0.000000 -0.000000 0.000001 17 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000001 0.000000 0.004203 0.006651 -0.060807 0.368494 2 C 0.000014 -0.000167 -0.009770 -0.046021 0.362556 -0.032986 3 C 0.003525 0.005787 -0.058897 0.356998 -0.027633 -0.002445 4 C -0.009213 -0.036914 0.350432 -0.055241 0.004964 0.000725 5 C -0.050211 0.353839 -0.034346 -0.008918 -0.000169 0.000010 6 C 0.356535 -0.062293 0.005581 0.003265 -0.000002 0.000000 7 C -0.057303 -0.008271 -0.000145 0.000012 0.000000 -0.000000 8 C -0.011477 0.000029 0.000001 -0.000002 0.000000 0.000000 9 H 0.000166 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H 0.007555 0.000015 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000175 0.000003 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.007005 0.006391 -0.000011 0.000001 0.000000 0.000000 13 H 0.630014 0.006386 -0.000090 0.002657 0.000001 -0.000000 14 H 0.006386 0.629999 -0.012155 -0.000094 0.000003 -0.000000 15 H -0.000090 -0.012155 0.626305 0.006268 -0.000075 -0.000233 16 H 0.002657 -0.000094 0.006268 0.627791 -0.010546 -0.000140 17 H 0.000001 0.000003 -0.000075 -0.010546 0.600179 0.001164 18 H -0.000000 -0.000000 -0.000233 -0.000140 0.001164 0.567077 19 H -0.000000 0.000009 0.004988 -0.000032 0.004611 -0.030586 20 H -0.000000 -0.000000 -0.000091 -0.000172 -0.003519 -0.033658 19 20 1 C 0.372122 0.369646 2 C -0.031596 -0.027637 3 C -0.008496 0.002070 4 C 0.002721 0.000268 5 C 0.000050 0.000000 6 C -0.000000 0.000000 7 C 0.000000 -0.000000 8 C 0.000000 0.000000 9 H -0.000000 -0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H -0.000000 -0.000000 14 H 0.000009 -0.000000 15 H 0.004988 -0.000091 16 H -0.000032 -0.000172 17 H 0.004611 -0.003519 18 H -0.030586 -0.033658 19 H 0.552882 -0.027045 20 H -0.027045 0.564725 Mulliken charges: 1 1 C -0.485973 2 C -0.114696 3 C -0.103887 4 C -0.143036 5 C -0.139240 6 C -0.097409 7 C -0.098530 8 C -0.489419 9 H 0.159065 10 H 0.155743 11 H 0.157236 12 H 0.125259 13 H 0.114260 14 H 0.117432 15 H 0.118035 16 H 0.117524 17 H 0.129273 18 H 0.162577 19 H 0.160373 20 H 0.155412 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007611 2 C 0.014577 3 C 0.013637 4 C -0.025001 5 C -0.021808 6 C 0.016852 7 C 0.026729 8 C -0.017375 Electronic spatial extent (au): = 1952.6865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0717 Y= -0.0613 Z= -0.0152 Tot= 0.0956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8380 YY= -47.0895 ZZ= -53.3281 XY= 0.1304 XZ= 0.2568 YZ= 0.1097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5806 YY= 0.3290 ZZ= -5.9096 XY= 0.1304 XZ= 0.2568 YZ= 0.1097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2379 YYY= 0.0326 ZZZ= 0.4716 XYY= -0.1270 XXY= -0.7334 XXZ= 0.2674 XZZ= 0.2498 YZZ= -0.2053 YYZ= -0.4009 XYZ= -0.2119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2242.2408 YYYY= -214.3632 ZZZZ= -68.6780 XXXY= 16.5397 XXXZ= 4.3336 YYYX= 5.7256 YYYZ= 0.0544 ZZZX= -0.7694 ZZZY= 0.2947 XXYY= -426.5712 XXZZ= -413.1196 YYZZ= -52.7426 XXYZ= 2.5151 YYXZ= 1.2977 ZZXY= -3.2264 N-N= 3.170907844546D+02 E-N=-1.355180940304D+03 KE= 3.087982367023D+02 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 0.001270418 0.003283523 -0.001550084 2 6 0.001147367 -0.000689452 -0.000670208 3 6 0.014705487 -0.010875323 0.018142638 4 6 -0.015658352 -0.000067148 -0.012130068 5 6 0.018539903 -0.006092959 0.007583863 6 6 -0.022869001 0.009771435 -0.003783520 7 6 -0.000536014 0.001109219 -0.004552127 8 6 0.000640943 -0.001721949 -0.000320677 9 1 -0.000065665 0.000080119 -0.000408872 10 1 0.000238286 0.000054129 -0.000390610 11 1 -0.000005642 -0.000098179 0.000050957 12 1 0.001830689 -0.000283846 -0.001247189 13 1 0.000511240 -0.002074600 0.002613056 14 1 0.000424199 -0.001993325 -0.001477848 15 1 0.002529066 0.005420987 0.001720973 16 1 -0.002086268 0.004845709 -0.000410148 17 1 0.000652851 0.001157163 -0.000375594 18 1 -0.001482438 -0.000702464 -0.000322780 19 1 -0.000982973 -0.001014265 -0.001846628 20 1 0.001195905 -0.000108771 -0.000625133 ------------------------------------------------------------------- Cartesian Forces: Max 0.022869001 RMS 0.006153217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016884725 RMS 0.004639536 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00761 0.00802 0.01196 0.01232 0.01612 Eigenvalues --- 0.01614 0.01961 0.01982 0.02042 0.02058 Eigenvalues --- 0.02700 0.02808 0.02822 0.07074 0.07141 Eigenvalues --- 0.07219 0.07287 0.15957 0.15980 0.15992 Eigenvalues --- 0.15996 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22004 0.22008 0.22018 Eigenvalues --- 0.32341 0.32661 0.33620 0.33772 0.33800 Eigenvalues --- 0.34036 0.34185 0.34409 0.34564 0.34583 Eigenvalues --- 0.34593 0.34726 0.34788 0.34975 0.36045 Eigenvalues --- 0.36375 0.54218 0.55965 0.56198 RFO step: Lambda=-9.50830728D-03 EMin= 7.61411484D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09463378 RMS(Int)= 0.00220906 Iteration 2 RMS(Cart)= 0.00444095 RMS(Int)= 0.00035230 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00035229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82951 0.00434 0.00000 0.01293 0.01293 2.84243 R2 2.07976 -0.00028 0.00000 -0.00081 -0.00081 2.07895 R3 2.06645 0.00012 0.00000 0.00035 0.00035 2.06680 R4 2.07269 -0.00058 0.00000 -0.00165 -0.00165 2.07103 R5 2.54284 0.00180 0.00000 0.00315 0.00315 2.54599 R6 2.06021 -0.00076 0.00000 -0.00214 -0.00214 2.05807 R7 2.77311 -0.01102 0.00000 -0.02978 -0.02978 2.74333 R8 2.06357 -0.00040 0.00000 -0.00111 -0.00111 2.06246 R9 2.55833 -0.00215 0.00000 -0.00390 -0.00390 2.55444 R10 2.06389 -0.00164 0.00000 -0.00462 -0.00462 2.05928 R11 2.76799 -0.01118 0.00000 -0.02996 -0.02996 2.73804 R12 2.06122 0.00108 0.00000 0.00303 0.00303 2.06425 R13 2.54082 -0.00169 0.00000 -0.00296 -0.00296 2.53786 R14 2.06341 0.00096 0.00000 0.00270 0.00270 2.06611 R15 2.83524 -0.00101 0.00000 -0.00303 -0.00303 2.83221 R16 2.05715 0.00220 0.00000 0.00612 0.00612 2.06327 R17 2.07716 -0.00010 0.00000 -0.00030 -0.00030 2.07686 R18 2.07019 -0.00038 0.00000 -0.00109 -0.00109 2.06910 R19 2.07670 0.00009 0.00000 0.00026 0.00026 2.07696 A1 1.94009 0.00032 0.00000 0.00366 0.00357 1.94366 A2 1.94919 0.00270 0.00000 0.01774 0.01767 1.96686 A3 1.93374 0.00015 0.00000 -0.00272 -0.00271 1.93104 A4 1.86617 -0.00024 0.00000 0.00532 0.00517 1.87134 A5 1.86947 -0.00096 0.00000 -0.00915 -0.00916 1.86032 A6 1.90208 -0.00218 0.00000 -0.01606 -0.01604 1.88605 A7 2.21465 0.00215 0.00000 0.00946 0.00930 2.22395 A8 2.02458 -0.00112 0.00000 -0.00482 -0.00499 2.01959 A9 2.04389 -0.00103 0.00000 -0.00427 -0.00444 2.03945 A10 2.24672 -0.00846 0.00000 -0.03485 -0.03633 2.21039 A11 2.03905 0.00212 0.00000 0.00929 0.00781 2.04686 A12 1.99217 0.00660 0.00000 0.03522 0.03375 2.02591 A13 2.29547 -0.01688 0.00000 -0.07332 -0.07361 2.22186 A14 1.97691 0.01117 0.00000 0.05324 0.05295 2.02986 A15 2.01041 0.00574 0.00000 0.02124 0.02095 2.03137 A16 2.30466 -0.01685 0.00000 -0.07308 -0.07323 2.23143 A17 2.00671 0.00735 0.00000 0.03091 0.03076 2.03747 A18 1.97069 0.00952 0.00000 0.04363 0.04348 2.01417 A19 2.24400 -0.01501 0.00000 -0.06444 -0.06515 2.17885 A20 1.99125 0.01021 0.00000 0.05002 0.04931 2.04055 A21 2.04553 0.00491 0.00000 0.01897 0.01826 2.06378 A22 2.16870 0.00159 0.00000 0.00710 0.00696 2.17566 A23 2.08053 -0.00096 0.00000 -0.00417 -0.00431 2.07622 A24 2.03360 -0.00061 0.00000 -0.00217 -0.00231 2.03129 A25 1.94025 -0.00055 0.00000 -0.00346 -0.00346 1.93679 A26 1.94900 -0.00030 0.00000 -0.00194 -0.00195 1.94706 A27 1.94552 0.00023 0.00000 0.00178 0.00178 1.94731 A28 1.88485 0.00030 0.00000 0.00097 0.00096 1.88581 A29 1.85481 0.00024 0.00000 0.00182 0.00182 1.85663 A30 1.88550 0.00012 0.00000 0.00110 0.00111 1.88660 D1 -1.75205 -0.00080 0.00000 -0.01455 -0.01461 -1.76666 D2 1.40252 -0.00170 0.00000 -0.04957 -0.04963 1.35289 D3 0.33057 0.00092 0.00000 0.00650 0.00656 0.33714 D4 -2.79805 0.00002 0.00000 -0.02853 -0.02846 -2.82650 D5 2.45454 0.00010 0.00000 -0.00368 -0.00369 2.45085 D6 -0.67408 -0.00080 0.00000 -0.03870 -0.03871 -0.71279 D7 -0.03552 0.00060 0.00000 0.02089 0.02059 -0.01493 D8 -3.05986 -0.00275 0.00000 -0.08932 -0.08902 3.13431 D9 3.09298 0.00150 0.00000 0.05625 0.05595 -3.13426 D10 0.06864 -0.00184 0.00000 -0.05396 -0.05366 0.01498 D11 3.14159 -0.00175 0.00000 -0.05617 -0.05664 3.08495 D12 -0.03225 -0.00039 0.00000 -0.00776 -0.00790 -0.04015 D13 -0.11465 0.00130 0.00000 0.05030 0.05045 -0.06421 D14 2.99469 0.00266 0.00000 0.09871 0.09918 3.09387 D15 0.11462 -0.00290 0.00000 -0.07860 -0.07872 0.03590 D16 -3.08243 -0.00182 0.00000 -0.04058 -0.04078 -3.12321 D17 -2.99423 -0.00434 0.00000 -0.12816 -0.12796 -3.12219 D18 0.09191 -0.00326 0.00000 -0.09015 -0.09002 0.00189 D19 -3.14159 -0.00049 0.00000 -0.01612 -0.01633 3.12527 D20 -0.07749 0.00164 0.00000 0.05862 0.05890 -0.01859 D21 0.05458 -0.00152 0.00000 -0.05331 -0.05359 0.00099 D22 3.11868 0.00060 0.00000 0.02143 0.02164 3.14032 D23 3.07036 0.00225 0.00000 0.07261 0.07235 -3.14047 D24 -0.04195 0.00142 0.00000 0.04025 0.04002 -0.00193 D25 0.00831 -0.00009 0.00000 -0.00512 -0.00490 0.00342 D26 -3.10400 -0.00093 0.00000 -0.03748 -0.03723 -3.14123 D27 -2.07447 -0.00031 0.00000 -0.01510 -0.01512 -2.08958 D28 0.03189 -0.00052 0.00000 -0.01760 -0.01760 0.01428 D29 2.14274 -0.00041 0.00000 -0.01629 -0.01630 2.12644 D30 1.03857 0.00049 0.00000 0.01642 0.01643 1.05499 D31 -3.13827 0.00029 0.00000 0.01393 0.01394 -3.12433 D32 -1.02742 0.00040 0.00000 0.01524 0.01524 -1.01217 Item Value Threshold Converged? Maximum Force 0.016885 0.000450 NO RMS Force 0.004640 0.000300 NO Maximum Displacement 0.267389 0.001800 NO RMS Displacement 0.096750 0.001200 NO Predicted change in Energy=-5.286700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015803 0.030251 0.067199 2 6 0 0.076036 -0.039828 1.568509 3 6 0 1.177883 -0.086695 2.342397 4 6 0 2.556438 -0.096882 1.887493 5 6 0 3.671376 -0.082749 2.651652 6 6 0 3.758208 -0.095313 4.097901 7 6 0 4.904464 -0.097935 4.797671 8 6 0 4.989520 -0.112335 6.293926 9 1 0 5.516542 0.777219 6.666496 10 1 0 3.995832 -0.135090 6.753187 11 1 0 5.553953 -0.982197 6.658247 12 1 0 5.853450 -0.092014 4.257771 13 1 0 2.814715 -0.100962 4.650330 14 1 0 4.628250 -0.076055 2.124785 15 1 0 2.708827 -0.102232 0.808490 16 1 0 1.028888 -0.128124 3.422790 17 1 0 -0.884985 -0.032239 2.080844 18 1 0 -0.189392 1.054376 -0.278285 19 1 0 0.946985 -0.291257 -0.407904 20 1 0 -0.796044 -0.597993 -0.316607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504150 0.000000 3 C 2.557466 1.347282 0.000000 4 C 3.128012 2.501480 1.451708 0.000000 5 C 4.478323 3.755198 2.512600 1.351749 0.000000 6 C 5.501629 4.467583 3.120888 2.515981 1.448907 7 C 6.803881 5.809009 4.462723 3.739300 2.475102 8 C 7.970591 6.817416 5.490338 5.033566 3.873569 9 H 8.623619 7.500410 6.186124 5.689037 4.501461 10 H 7.782699 6.500367 5.234333 5.074278 4.114681 11 H 8.668221 7.536648 6.211156 5.703418 4.517289 12 H 7.187069 6.372862 5.052684 4.060607 2.709456 13 H 5.371798 4.123315 2.829483 2.774886 2.174606 14 H 5.051696 4.586220 3.457239 2.085461 1.092357 15 H 2.796327 2.741006 2.167234 1.089724 2.079454 16 H 3.508762 2.086644 1.091404 2.165992 2.753081 17 H 2.206828 1.089085 2.080096 3.447457 4.592254 18 H 1.100135 2.162957 3.168511 3.681789 4.978264 19 H 1.093705 2.174391 2.767547 2.810154 4.102032 20 H 1.095944 2.150752 3.350839 4.043304 5.388310 6 7 8 9 10 6 C 0.000000 7 C 1.342977 0.000000 8 C 2.517726 1.498741 0.000000 9 H 3.232759 2.152451 1.099030 0.000000 10 H 2.666194 2.156626 1.094921 1.775494 0.000000 11 H 3.250636 2.159976 1.099079 1.759833 1.776047 12 H 2.101335 1.091834 2.211949 2.582834 3.111222 13 H 1.093338 2.094939 2.726044 3.483676 2.412097 14 H 2.156509 2.687209 4.184922 4.705771 4.671782 15 H 3.452749 4.553504 5.940680 6.555374 6.082507 16 H 2.811768 4.112335 4.891859 5.610732 4.460309 17 H 5.062780 6.395560 7.229542 7.915995 6.757495 18 H 6.004693 7.282892 8.448450 8.992469 8.268769 19 H 5.314475 6.541943 7.828706 8.489383 7.784670 20 H 6.362529 7.674743 8.798168 9.513342 8.553265 11 12 13 14 15 11 H 0.000000 12 H 2.577675 0.000000 13 H 3.508807 3.064000 0.000000 14 H 4.714901 2.459878 3.109326 0.000000 15 H 6.564201 4.667580 3.843299 2.327553 0.000000 16 H 5.627951 4.896417 2.167203 3.826609 3.107640 17 H 7.957069 7.081603 4.504970 5.513585 3.813040 18 H 9.233045 7.642379 5.886486 5.501118 3.304315 19 H 8.463571 6.773597 5.395401 4.473538 2.149287 20 H 9.440268 8.086824 6.160770 5.971247 3.714262 16 17 18 19 20 16 H 0.000000 17 H 2.339428 0.000000 18 H 4.071912 2.688880 0.000000 19 H 3.835040 3.101140 1.766035 0.000000 20 H 4.187391 2.464906 1.760630 1.772166 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.912922 0.161800 0.042746 2 6 0 -2.796302 -0.844681 -0.008475 3 6 0 -1.472142 -0.597752 -0.036686 4 6 0 -0.833758 0.706052 -0.040930 5 6 0 0.491705 0.969300 -0.008157 6 6 0 1.586707 0.020474 -0.002320 7 6 0 2.888262 0.351084 0.013173 8 6 0 4.017806 -0.633970 0.017771 9 1 0 4.639599 -0.515200 0.916177 10 1 0 3.652012 -1.665668 -0.007660 11 1 0 4.685485 -0.487211 -0.842834 12 1 0 3.165398 1.407135 0.020413 13 1 0 1.322365 -1.040406 -0.009089 14 1 0 0.783662 2.021885 0.000081 15 1 0 -1.498704 1.569212 -0.058194 16 1 0 -0.803149 -1.459577 -0.066150 17 1 0 -3.101755 -1.890038 -0.002644 18 1 0 -4.318298 0.259180 1.060825 19 1 0 -3.597126 1.158985 -0.276764 20 1 0 -4.745628 -0.152134 -0.596893 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4142842 0.6487708 0.6069678 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.1901711787 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.001331 -0.000190 -0.001900 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.032695790 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 0.000423767 0.000295877 0.000909321 2 6 -0.000532289 0.000743891 -0.001012878 3 6 0.003061166 -0.002074938 0.004548470 4 6 -0.005031964 0.001200486 -0.006190817 5 6 0.007998115 -0.001687685 0.000845143 6 6 -0.007533764 0.001147243 0.000274417 7 6 0.002053387 -0.000794684 0.001000305 8 6 0.000913815 0.000543401 -0.000123054 9 1 0.000052387 -0.000020122 0.000539064 10 1 -0.000061473 0.000026743 0.000133302 11 1 -0.000091164 -0.000017303 -0.000235607 12 1 -0.000359049 0.000180244 -0.000184140 13 1 0.002437760 -0.000139435 -0.000151397 14 1 -0.000706271 -0.000272901 0.001276617 15 1 -0.000286980 0.000736318 0.001066405 16 1 -0.000856671 0.000632534 -0.001981903 17 1 -0.000720370 0.000403506 -0.000708739 18 1 -0.000575657 -0.000146421 0.000615768 19 1 -0.000189971 -0.000140612 -0.000187437 20 1 0.000005225 -0.000616143 -0.000432840 ------------------------------------------------------------------- Cartesian Forces: Max 0.007998115 RMS 0.002054451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005776905 RMS 0.001119107 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.41D-03 DEPred=-5.29D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0112D+00 Trust test= 1.02D+00 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.00799 0.01194 0.01232 0.01611 Eigenvalues --- 0.01630 0.01955 0.01973 0.02027 0.02160 Eigenvalues --- 0.02747 0.02814 0.02855 0.07003 0.07090 Eigenvalues --- 0.07234 0.07274 0.15333 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16149 0.19289 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22371 Eigenvalues --- 0.32348 0.32745 0.33619 0.33773 0.33800 Eigenvalues --- 0.34043 0.34185 0.34409 0.34525 0.34582 Eigenvalues --- 0.34637 0.34756 0.34801 0.35001 0.36087 Eigenvalues --- 0.36958 0.54977 0.55943 0.56618 RFO step: Lambda=-4.32556844D-04 EMin= 7.61369716D-03 Quartic linear search produced a step of 0.11313. Iteration 1 RMS(Cart)= 0.02214780 RMS(Int)= 0.00035950 Iteration 2 RMS(Cart)= 0.00050929 RMS(Int)= 0.00004712 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84243 -0.00092 0.00146 -0.00409 -0.00262 2.83981 R2 2.07895 -0.00022 -0.00009 -0.00068 -0.00077 2.07819 R3 2.06680 -0.00004 0.00004 -0.00015 -0.00011 2.06669 R4 2.07103 0.00050 -0.00019 0.00176 0.00157 2.07261 R5 2.54599 0.00179 0.00036 0.00333 0.00368 2.54968 R6 2.05807 0.00031 -0.00024 0.00113 0.00089 2.05896 R7 2.74333 -0.00004 -0.00337 0.00207 -0.00130 2.74203 R8 2.06246 -0.00187 -0.00013 -0.00592 -0.00605 2.05641 R9 2.55444 0.00578 -0.00044 0.01213 0.01169 2.56612 R10 2.05928 -0.00110 -0.00052 -0.00319 -0.00372 2.05556 R11 2.73804 0.00109 -0.00339 0.00553 0.00214 2.74018 R12 2.06425 -0.00124 0.00034 -0.00418 -0.00384 2.06042 R13 2.53786 0.00273 -0.00034 0.00561 0.00528 2.54314 R14 2.06611 -0.00218 0.00031 -0.00720 -0.00690 2.05921 R15 2.83221 0.00035 -0.00034 0.00144 0.00110 2.83331 R16 2.06327 -0.00022 0.00069 -0.00115 -0.00046 2.06281 R17 2.07686 0.00019 -0.00003 0.00065 0.00062 2.07748 R18 2.06910 0.00011 -0.00012 0.00044 0.00032 2.06942 R19 2.07696 -0.00011 0.00003 -0.00038 -0.00036 2.07660 A1 1.94366 -0.00084 0.00040 -0.00592 -0.00552 1.93814 A2 1.96686 0.00045 0.00200 0.00216 0.00415 1.97101 A3 1.93104 0.00030 -0.00031 0.00156 0.00126 1.93229 A4 1.87134 0.00045 0.00058 0.00406 0.00463 1.87596 A5 1.86032 0.00012 -0.00104 0.00059 -0.00045 1.85987 A6 1.88605 -0.00048 -0.00181 -0.00241 -0.00422 1.88183 A7 2.22395 0.00039 0.00105 0.00129 0.00231 2.22626 A8 2.01959 -0.00121 -0.00056 -0.00756 -0.00815 2.01144 A9 2.03945 0.00082 -0.00050 0.00650 0.00597 2.04542 A10 2.21039 -0.00068 -0.00411 -0.00057 -0.00485 2.20554 A11 2.04686 -0.00083 0.00088 -0.00677 -0.00606 2.04080 A12 2.02591 0.00151 0.00382 0.00730 0.01094 2.03685 A13 2.22186 -0.00201 -0.00833 -0.00443 -0.01281 2.20905 A14 2.02986 0.00087 0.00599 0.00009 0.00603 2.03588 A15 2.03137 0.00114 0.00237 0.00457 0.00688 2.03825 A16 2.23143 -0.00136 -0.00828 -0.00116 -0.00951 2.22192 A17 2.03747 0.00148 0.00348 0.00673 0.01015 2.04762 A18 2.01417 -0.00011 0.00492 -0.00538 -0.00052 2.01365 A19 2.17885 -0.00323 -0.00737 -0.01125 -0.01871 2.16014 A20 2.04055 0.00275 0.00558 0.01225 0.01775 2.05830 A21 2.06378 0.00048 0.00207 -0.00101 0.00097 2.06475 A22 2.17566 0.00166 0.00079 0.00784 0.00860 2.18427 A23 2.07622 -0.00118 -0.00049 -0.00625 -0.00676 2.06947 A24 2.03129 -0.00048 -0.00026 -0.00157 -0.00185 2.02944 A25 1.93679 0.00082 -0.00039 0.00666 0.00626 1.94305 A26 1.94706 0.00005 -0.00022 0.00040 0.00017 1.94723 A27 1.94731 -0.00049 0.00020 -0.00415 -0.00394 1.94336 A28 1.88581 -0.00031 0.00011 -0.00112 -0.00102 1.88479 A29 1.85663 -0.00013 0.00021 -0.00082 -0.00061 1.85603 A30 1.88660 0.00004 0.00013 -0.00112 -0.00100 1.88560 D1 -1.76666 -0.00052 -0.00165 -0.04082 -0.04246 -1.80912 D2 1.35289 -0.00041 -0.00561 -0.02781 -0.03344 1.31945 D3 0.33714 -0.00022 0.00074 -0.03831 -0.03755 0.29959 D4 -2.82650 -0.00012 -0.00322 -0.02529 -0.02852 -2.85502 D5 2.45085 -0.00031 -0.00042 -0.03879 -0.03920 2.41165 D6 -0.71279 -0.00021 -0.00438 -0.02578 -0.03017 -0.74296 D7 -0.01493 0.00015 0.00233 0.00578 0.00808 -0.00685 D8 3.13431 -0.00006 -0.01007 0.01207 0.00207 3.13638 D9 -3.13426 0.00007 0.00633 -0.00720 -0.00094 -3.13520 D10 0.01498 -0.00014 -0.00607 -0.00091 -0.00695 0.00803 D11 3.08495 0.00028 -0.00641 0.03374 0.02726 3.11221 D12 -0.04015 0.00010 -0.00089 0.01560 0.01467 -0.02548 D13 -0.06421 0.00048 0.00571 0.02746 0.03319 -0.03101 D14 3.09387 0.00030 0.01122 0.00932 0.02061 3.11448 D15 0.03590 -0.00084 -0.00891 -0.02771 -0.03666 -0.00076 D16 -3.12321 -0.00048 -0.00461 -0.01335 -0.01796 -3.14117 D17 -3.12219 -0.00066 -0.01448 -0.00960 -0.02407 3.13692 D18 0.00189 -0.00030 -0.01018 0.00477 -0.00537 -0.00348 D19 3.12527 0.00019 -0.00185 0.01406 0.01216 3.13743 D20 -0.01859 0.00027 0.00666 0.00689 0.01356 -0.00503 D21 0.00099 -0.00019 -0.00606 -0.00024 -0.00632 -0.00533 D22 3.14032 -0.00010 0.00245 -0.00742 -0.00492 3.13540 D23 -3.14047 0.00001 0.00819 -0.01155 -0.00339 3.13932 D24 -0.00193 0.00009 0.00453 -0.00018 0.00431 0.00239 D25 0.00342 -0.00008 -0.00055 -0.00430 -0.00482 -0.00140 D26 -3.14123 -0.00000 -0.00421 0.00707 0.00289 -3.13834 D27 -2.08958 -0.00005 -0.00171 -0.00104 -0.00275 -2.09233 D28 0.01428 0.00015 -0.00199 0.00237 0.00038 0.01467 D29 2.12644 -0.00010 -0.00184 -0.00169 -0.00353 2.12292 D30 1.05499 -0.00013 0.00186 -0.01214 -0.01029 1.04470 D31 -3.12433 0.00007 0.00158 -0.00873 -0.00716 -3.13149 D32 -1.01217 -0.00018 0.00172 -0.01279 -0.01107 -1.02324 Item Value Threshold Converged? Maximum Force 0.005777 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.086303 0.001800 NO RMS Displacement 0.022248 0.001200 NO Predicted change in Energy=-2.896848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015001 0.023412 0.068288 2 6 0 0.081808 -0.035575 1.568405 3 6 0 1.186884 -0.076222 2.341437 4 6 0 2.561760 -0.079352 1.877574 5 6 0 3.676973 -0.088134 2.652303 6 6 0 3.740680 -0.095374 4.100925 7 6 0 4.891169 -0.108605 4.798992 8 6 0 4.993185 -0.113615 6.294831 9 1 0 5.538150 0.767988 6.661403 10 1 0 4.004535 -0.120048 6.765736 11 1 0 5.547346 -0.991522 6.655033 12 1 0 5.834782 -0.111992 4.250216 13 1 0 2.801334 -0.088918 4.653202 14 1 0 4.640632 -0.088916 2.142232 15 1 0 2.713256 -0.070338 0.800456 16 1 0 1.034028 -0.111582 3.418270 17 1 0 -0.881788 -0.033287 2.076945 18 1 0 -0.235062 1.037360 -0.276358 19 1 0 0.954577 -0.264414 -0.411726 20 1 0 -0.772505 -0.638921 -0.311271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502762 0.000000 3 C 2.559382 1.349230 0.000000 4 C 3.125709 2.499533 1.451021 0.000000 5 C 4.483259 3.755371 2.509447 1.357933 0.000000 6 C 5.491534 4.450234 3.101297 2.516625 1.450040 7 C 6.795145 5.794134 4.445488 3.736534 2.466367 8 C 7.973137 6.816657 5.488046 5.042337 3.873122 9 H 8.633002 7.507064 6.189372 5.697535 4.502200 10 H 7.796971 6.512078 5.245522 5.096801 4.126578 11 H 8.661531 7.527265 6.201493 5.707003 4.509573 12 H 7.167754 6.347807 5.024706 4.042668 2.685150 13 H 5.366349 4.112741 2.819729 2.785965 2.184111 14 H 5.070534 4.595106 3.459511 2.095672 1.090326 15 H 2.797398 2.741437 2.168979 1.087757 2.087679 16 H 3.504143 2.081946 1.088203 2.169965 2.751802 17 H 2.200488 1.089557 2.085953 3.449622 4.595252 18 H 1.099729 2.157486 3.180384 3.702524 5.014759 19 H 1.093645 2.176008 2.769348 2.803244 4.102534 20 H 1.096776 2.151060 3.345548 4.027590 5.374383 6 7 8 9 10 6 C 0.000000 7 C 1.345771 0.000000 8 C 2.526326 1.499322 0.000000 9 H 3.245357 2.157678 1.099357 0.000000 10 H 2.677955 2.157390 1.095090 1.775238 0.000000 11 H 3.254318 2.157544 1.098891 1.759546 1.775384 12 H 2.099482 1.091591 2.211049 2.583830 3.110902 13 H 1.089689 2.095007 2.738570 3.501046 2.431349 14 H 2.155559 2.668620 4.167611 4.686441 4.667159 15 H 3.456779 4.553357 5.948790 6.559994 6.103641 16 H 2.791460 4.096821 4.893826 5.619490 4.475434 17 H 5.046539 6.382965 7.232725 7.929369 6.772624 18 H 6.020815 7.304154 8.475838 9.029677 8.300895 19 H 5.306125 6.532428 7.830134 8.491416 7.799938 20 H 6.334963 7.646779 8.784060 9.509045 8.554143 11 12 13 14 15 11 H 0.000000 12 H 2.576691 0.000000 13 H 3.516048 3.060185 0.000000 14 H 4.690650 2.422834 3.112553 0.000000 15 H 6.569377 4.652580 3.853797 2.348507 0.000000 16 H 5.623252 4.872307 2.156141 3.825752 3.110380 17 H 7.950525 7.059859 4.495062 5.523085 3.815119 18 H 9.251852 7.658582 5.898200 5.557919 3.328529 19 H 8.459390 6.750802 5.393960 4.487817 2.144762 20 H 9.412450 8.046183 6.141728 5.968604 3.702669 16 17 18 19 20 16 H 0.000000 17 H 2.340007 0.000000 18 H 4.071970 2.665066 0.000000 19 H 3.833868 3.101473 1.768666 0.000000 20 H 4.177454 2.466234 1.760677 1.770073 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.912417 0.156096 0.032806 2 6 0 -2.791122 -0.843521 -0.009120 3 6 0 -1.465661 -0.592201 -0.029459 4 6 0 -0.837752 0.715908 -0.022852 5 6 0 0.495515 0.973296 -0.011201 6 6 0 1.576994 0.007411 -0.001981 7 6 0 2.880084 0.343581 0.004766 8 6 0 4.022071 -0.627849 0.017143 9 1 0 4.651435 -0.493771 0.908496 10 1 0 3.668996 -1.664390 0.005205 11 1 0 4.680225 -0.482571 -0.850779 12 1 0 3.146127 1.402256 0.005553 13 1 0 1.316388 -1.050654 0.000385 14 1 0 0.803217 2.019295 -0.007173 15 1 0 -1.503098 1.576448 -0.023939 16 1 0 -0.801065 -1.453513 -0.054733 17 1 0 -3.099900 -1.888405 -0.011658 18 1 0 -4.349210 0.217636 1.040193 19 1 0 -3.595620 1.163896 -0.250107 20 1 0 -4.723766 -0.142560 -0.642053 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4286605 0.6495479 0.6076698 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.2019879910 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000966 0.000070 -0.000229 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.033018577 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0103 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 0.000244876 0.000091179 0.000255786 2 6 0.000160378 -0.000184130 -0.000137836 3 6 0.000117142 -0.000519543 -0.000116474 4 6 0.000516601 -0.000037276 0.000177475 5 6 -0.000483623 -0.000190069 -0.000694997 6 6 -0.000380073 0.000023018 0.000195235 7 6 0.000378682 0.000281839 0.000550415 8 6 0.000081731 0.000089817 -0.000386748 9 1 -0.000046920 -0.000080387 -0.000100773 10 1 -0.000058273 0.000010609 0.000123450 11 1 -0.000012426 -0.000108158 -0.000001982 12 1 -0.000058987 -0.000069539 -0.000046581 13 1 0.000278367 -0.000064499 0.000016846 14 1 -0.000122183 -0.000073775 0.000270853 15 1 -0.000005800 0.000237217 0.000085863 16 1 -0.000115250 0.000248188 -0.000045299 17 1 -0.000107610 0.000448725 -0.000067729 18 1 -0.000399898 -0.000052234 0.000006187 19 1 -0.000021523 0.000247517 -0.000011845 20 1 0.000034791 -0.000298499 -0.000071847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694997 RMS 0.000236266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684602 RMS 0.000192422 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.23D-04 DEPred=-2.90D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.4853D-01 3.6987D-01 Trust test= 1.11D+00 RLast= 1.23D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.00762 0.01167 0.01232 0.01612 Eigenvalues --- 0.01642 0.01961 0.01986 0.02021 0.02154 Eigenvalues --- 0.02787 0.02814 0.02875 0.06973 0.07095 Eigenvalues --- 0.07213 0.07283 0.15251 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.16185 0.20065 Eigenvalues --- 0.22000 0.22000 0.22000 0.22103 0.23308 Eigenvalues --- 0.32408 0.32732 0.33624 0.33780 0.33804 Eigenvalues --- 0.34026 0.34183 0.34405 0.34526 0.34593 Eigenvalues --- 0.34660 0.34717 0.34789 0.34994 0.36083 Eigenvalues --- 0.36862 0.55676 0.56056 0.57025 RFO step: Lambda=-8.66671659D-05 EMin= 6.44699470D-03 Quartic linear search produced a step of 0.18977. Iteration 1 RMS(Cart)= 0.02116011 RMS(Int)= 0.00038974 Iteration 2 RMS(Cart)= 0.00041556 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83981 -0.00017 -0.00050 -0.00035 -0.00085 2.83896 R2 2.07819 0.00004 -0.00015 0.00018 0.00003 2.07822 R3 2.06669 -0.00008 -0.00002 -0.00026 -0.00028 2.06641 R4 2.07261 0.00018 0.00030 0.00052 0.00082 2.07342 R5 2.54968 0.00010 0.00070 0.00003 0.00072 2.55040 R6 2.05896 0.00006 0.00017 0.00015 0.00032 2.05928 R7 2.74203 0.00002 -0.00025 -0.00013 -0.00038 2.74165 R8 2.05641 -0.00004 -0.00115 0.00020 -0.00094 2.05546 R9 2.56612 -0.00039 0.00222 -0.00153 0.00068 2.56681 R10 2.05556 -0.00008 -0.00071 -0.00012 -0.00082 2.05474 R11 2.74018 0.00036 0.00041 0.00075 0.00115 2.74133 R12 2.06042 -0.00023 -0.00073 -0.00055 -0.00128 2.05914 R13 2.54314 0.00031 0.00100 0.00033 0.00133 2.54447 R14 2.05921 -0.00023 -0.00131 -0.00037 -0.00168 2.05753 R15 2.83331 -0.00037 0.00021 -0.00142 -0.00121 2.83209 R16 2.06281 -0.00003 -0.00009 -0.00001 -0.00010 2.06271 R17 2.07748 -0.00012 0.00012 -0.00046 -0.00034 2.07714 R18 2.06942 0.00011 0.00006 0.00033 0.00039 2.06981 R19 2.07660 0.00008 -0.00007 0.00030 0.00023 2.07683 A1 1.93814 -0.00002 -0.00105 0.00024 -0.00081 1.93733 A2 1.97101 0.00012 0.00079 0.00109 0.00188 1.97289 A3 1.93229 -0.00006 0.00024 -0.00083 -0.00060 1.93170 A4 1.87596 0.00003 0.00088 0.00062 0.00150 1.87746 A5 1.85987 -0.00005 -0.00008 -0.00101 -0.00109 1.85878 A6 1.88183 -0.00004 -0.00080 -0.00020 -0.00100 1.88083 A7 2.22626 0.00036 0.00044 0.00186 0.00229 2.22855 A8 2.01144 -0.00031 -0.00155 -0.00153 -0.00308 2.00836 A9 2.04542 -0.00004 0.00113 -0.00036 0.00077 2.04619 A10 2.20554 0.00022 -0.00092 0.00110 0.00017 2.20571 A11 2.04080 -0.00024 -0.00115 -0.00112 -0.00228 2.03852 A12 2.03685 0.00002 0.00208 0.00003 0.00210 2.03895 A13 2.20905 0.00025 -0.00243 0.00136 -0.00107 2.20798 A14 2.03588 -0.00012 0.00114 -0.00048 0.00066 2.03654 A15 2.03825 -0.00013 0.00131 -0.00089 0.00042 2.03867 A16 2.22192 0.00068 -0.00180 0.00351 0.00169 2.22361 A17 2.04762 -0.00015 0.00193 -0.00073 0.00118 2.04880 A18 2.01365 -0.00053 -0.00010 -0.00278 -0.00288 2.01077 A19 2.16014 -0.00040 -0.00355 -0.00167 -0.00522 2.15491 A20 2.05830 0.00036 0.00337 0.00168 0.00505 2.06335 A21 2.06475 0.00004 0.00018 -0.00001 0.00018 2.06492 A22 2.18427 0.00019 0.00163 0.00061 0.00223 2.18650 A23 2.06947 -0.00017 -0.00128 -0.00069 -0.00197 2.06750 A24 2.02944 -0.00002 -0.00035 0.00010 -0.00025 2.02919 A25 1.94305 -0.00010 0.00119 -0.00115 0.00004 1.94309 A26 1.94723 0.00015 0.00003 0.00111 0.00114 1.94838 A27 1.94336 -0.00006 -0.00075 -0.00023 -0.00098 1.94238 A28 1.88479 -0.00001 -0.00019 0.00006 -0.00014 1.88465 A29 1.85603 0.00007 -0.00011 0.00045 0.00033 1.85636 A30 1.88560 -0.00004 -0.00019 -0.00024 -0.00043 1.88517 D1 -1.80912 -0.00034 -0.00806 -0.03826 -0.04632 -1.85544 D2 1.31945 -0.00037 -0.00635 -0.04117 -0.04751 1.27194 D3 0.29959 -0.00023 -0.00713 -0.03653 -0.04365 0.25594 D4 -2.85502 -0.00026 -0.00541 -0.03943 -0.04485 -2.89987 D5 2.41165 -0.00023 -0.00744 -0.03663 -0.04406 2.36759 D6 -0.74296 -0.00026 -0.00573 -0.03953 -0.04526 -0.78822 D7 -0.00685 -0.00006 0.00153 -0.00299 -0.00145 -0.00830 D8 3.13638 -0.00009 0.00039 -0.00461 -0.00421 3.13217 D9 -3.13520 -0.00002 -0.00018 -0.00002 -0.00021 -3.13541 D10 0.00803 -0.00005 -0.00132 -0.00164 -0.00296 0.00507 D11 3.11221 0.00012 0.00517 0.01067 0.01584 3.12805 D12 -0.02548 0.00013 0.00278 0.01237 0.01515 -0.01033 D13 -0.03101 0.00015 0.00630 0.01229 0.01859 -0.01242 D14 3.11448 0.00016 0.00391 0.01399 0.01791 3.13239 D15 -0.00076 -0.00006 -0.00696 -0.00091 -0.00788 -0.00864 D16 -3.14117 -0.00005 -0.00341 -0.00099 -0.00439 3.13762 D17 3.13692 -0.00008 -0.00457 -0.00262 -0.00719 3.12973 D18 -0.00348 -0.00006 -0.00102 -0.00269 -0.00371 -0.00719 D19 3.13743 0.00002 0.00231 0.00101 0.00331 3.14074 D20 -0.00503 0.00004 0.00257 0.00247 0.00504 0.00001 D21 -0.00533 0.00000 -0.00120 0.00109 -0.00010 -0.00543 D22 3.13540 0.00003 -0.00093 0.00254 0.00162 3.13702 D23 3.13932 0.00004 -0.00064 0.00334 0.00270 -3.14117 D24 0.00239 -0.00004 0.00082 -0.00263 -0.00182 0.00057 D25 -0.00140 0.00001 -0.00091 0.00188 0.00097 -0.00043 D26 -3.13834 -0.00006 0.00055 -0.00409 -0.00354 3.14131 D27 -2.09233 -0.00008 -0.00052 -0.00682 -0.00734 -2.09967 D28 0.01467 -0.00006 0.00007 -0.00677 -0.00670 0.00797 D29 2.12292 -0.00006 -0.00067 -0.00647 -0.00714 2.11578 D30 1.04470 -0.00000 -0.00195 -0.00097 -0.00292 1.04178 D31 -3.13149 0.00001 -0.00136 -0.00092 -0.00228 -3.13377 D32 -1.02324 0.00002 -0.00210 -0.00062 -0.00272 -1.02596 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.090713 0.001800 NO RMS Displacement 0.021179 0.001200 NO Predicted change in Energy=-5.206903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014466 0.015746 0.063698 2 6 0 0.081653 -0.029949 1.563812 3 6 0 1.185485 -0.062380 2.339672 4 6 0 2.561193 -0.069538 1.878958 5 6 0 3.674054 -0.087361 2.657540 6 6 0 3.735463 -0.093088 4.106878 7 6 0 4.889001 -0.112135 4.801128 8 6 0 4.999689 -0.119250 6.295697 9 1 0 5.556989 0.755533 6.659513 10 1 0 4.014170 -0.115055 6.773620 11 1 0 5.545999 -1.004133 6.651165 12 1 0 5.829410 -0.123378 4.247084 13 1 0 2.798836 -0.082178 4.661940 14 1 0 4.639358 -0.094322 2.152092 15 1 0 2.715815 -0.056511 0.802766 16 1 0 1.028109 -0.084316 3.415707 17 1 0 -0.883519 -0.023187 2.069674 18 1 0 -0.283065 1.014618 -0.287260 19 1 0 0.965731 -0.232549 -0.415031 20 1 0 -0.742091 -0.684622 -0.311761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502313 0.000000 3 C 2.560751 1.349614 0.000000 4 C 3.128619 2.499800 1.450820 0.000000 5 C 4.486783 3.755646 2.508911 1.358295 0.000000 6 C 5.495905 4.452135 3.102636 2.518550 1.450650 7 C 6.798579 5.796340 4.447164 3.736252 2.464078 8 C 7.981760 6.825379 5.495591 5.045426 3.872275 9 H 8.647058 7.520801 6.200004 5.701688 4.502411 10 H 7.812669 6.527943 5.259670 5.105970 4.130202 11 H 8.662144 7.529228 6.204027 5.705830 4.504852 12 H 7.164750 6.343926 5.020755 4.036356 2.678341 13 H 5.376442 4.121190 2.827759 2.793138 2.187156 14 H 5.075739 4.595965 3.459110 2.096184 1.089651 15 H 2.801559 2.742026 2.168876 1.087321 2.087907 16 H 3.503349 2.080445 1.087704 2.170752 2.752426 17 H 2.198143 1.089724 2.086915 3.450298 4.595778 18 H 1.099746 2.156526 3.196457 3.736000 5.054205 19 H 1.093497 2.176801 2.768689 2.799010 4.098388 20 H 1.097207 2.150564 3.336590 4.011142 5.354979 6 7 8 9 10 6 C 0.000000 7 C 1.346475 0.000000 8 C 2.527822 1.498679 0.000000 9 H 3.248701 2.157000 1.099177 0.000000 10 H 2.681357 2.157791 1.095298 1.775172 0.000000 11 H 3.252913 2.156373 1.099013 1.759720 1.775375 12 H 2.098854 1.091541 2.210265 2.581959 3.111038 13 H 1.088799 2.095008 2.741221 3.507059 2.436660 14 H 2.153652 2.660833 4.159318 4.677729 4.663670 15 H 3.458059 4.551123 5.949143 6.559966 6.110667 16 H 2.794201 4.102030 4.906018 5.633682 4.493671 17 H 5.048770 6.386762 7.244352 7.946896 6.791384 18 H 6.056734 7.342447 8.516365 9.079152 8.342566 19 H 5.304576 6.528006 7.830679 8.491474 7.809193 20 H 6.318447 7.627487 8.771897 9.505320 8.552722 11 12 13 14 15 11 H 0.000000 12 H 2.575977 0.000000 13 H 3.514815 3.059115 0.000000 14 H 4.678826 2.409577 3.112395 0.000000 15 H 6.565950 4.643519 3.860151 2.349920 0.000000 16 H 5.632547 4.872905 2.165312 3.825957 3.110721 17 H 7.955565 7.057944 4.503672 5.523950 3.815937 18 H 9.284131 7.695301 5.932592 5.604501 3.365822 19 H 8.456083 6.738146 5.399863 4.483834 2.139350 20 H 9.387465 8.017648 6.135047 5.948026 3.686978 16 17 18 19 20 16 H 0.000000 17 H 2.338774 0.000000 18 H 4.079069 2.644376 0.000000 19 H 3.834113 3.104403 1.769532 0.000000 20 H 4.169891 2.475628 1.760319 1.769657 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.915901 0.158375 0.021591 2 6 0 -2.794235 -0.840571 -0.008696 3 6 0 -1.467808 -0.591702 -0.019331 4 6 0 -0.837388 0.714977 -0.013159 5 6 0 0.497056 0.968374 -0.009044 6 6 0 1.577698 0.000637 0.000065 7 6 0 2.880171 0.342031 0.002666 8 6 0 4.027613 -0.621992 0.011462 9 1 0 4.663093 -0.479096 0.896863 10 1 0 3.681890 -1.661289 0.007541 11 1 0 4.677540 -0.476741 -0.862796 12 1 0 3.140022 1.402181 -0.001781 13 1 0 1.321221 -1.057515 0.004238 14 1 0 0.809007 2.012417 -0.008416 15 1 0 -1.500203 1.576905 -0.008560 16 1 0 -0.806884 -1.455470 -0.032874 17 1 0 -3.105794 -1.884807 -0.009517 18 1 0 -4.390785 0.187826 1.013085 19 1 0 -3.590766 1.174316 -0.219007 20 1 0 -4.701573 -0.119504 -0.692107 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4795010 0.6483114 0.6068107 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.1302633799 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000944 0.000099 0.000001 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.033101641 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0103 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 0.000164943 -0.000149836 0.000094359 2 6 0.000267392 0.000110390 -0.000056938 3 6 -0.000520266 -0.000109780 -0.000804545 4 6 0.000916745 -0.000133717 0.000954902 5 6 -0.001386300 0.000227846 -0.000318182 6 6 0.001074454 -0.000313112 -0.000004459 7 6 -0.000243861 0.000046812 -0.000017036 8 6 -0.000103106 0.000032629 -0.000081587 9 1 0.000013914 -0.000019330 -0.000035734 10 1 0.000019001 0.000007280 0.000010650 11 1 -0.000008499 -0.000031054 0.000031973 12 1 0.000027281 0.000035117 0.000011885 13 1 -0.000343007 0.000029711 0.000043850 14 1 0.000167175 0.000038911 -0.000105247 15 1 0.000042375 -0.000074431 -0.000158024 16 1 0.000127071 -0.000039119 0.000329060 17 1 0.000017314 0.000367476 0.000052908 18 1 -0.000285024 -0.000097947 0.000056896 19 1 0.000011851 0.000293771 0.000044218 20 1 0.000040548 -0.000221618 -0.000048950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386300 RMS 0.000340417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907890 RMS 0.000180479 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.31D-05 DEPred=-5.21D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5486D-01 Trust test= 1.60D+00 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00762 0.01204 0.01232 0.01613 Eigenvalues --- 0.01664 0.01962 0.02004 0.02020 0.02160 Eigenvalues --- 0.02811 0.02826 0.03174 0.07003 0.07092 Eigenvalues --- 0.07217 0.07284 0.15908 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16219 0.16809 0.21268 Eigenvalues --- 0.21906 0.22000 0.22001 0.22118 0.23694 Eigenvalues --- 0.32417 0.32771 0.33630 0.33788 0.33813 Eigenvalues --- 0.34004 0.34195 0.34403 0.34565 0.34591 Eigenvalues --- 0.34702 0.34788 0.34977 0.35791 0.36104 Eigenvalues --- 0.37814 0.55653 0.56036 0.62984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.78777249D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.05340528 RMS(Int)= 0.00280720 Iteration 2 RMS(Cart)= 0.00301957 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83896 -0.00015 -0.00170 -0.00074 -0.00244 2.83652 R2 2.07822 -0.00003 0.00006 -0.00044 -0.00037 2.07785 R3 2.06641 -0.00008 -0.00056 -0.00025 -0.00080 2.06561 R4 2.07342 0.00013 0.00163 0.00043 0.00206 2.07548 R5 2.55040 -0.00025 0.00145 -0.00079 0.00065 2.55105 R6 2.05928 0.00001 0.00063 -0.00004 0.00060 2.05988 R7 2.74165 0.00006 -0.00076 0.00020 -0.00056 2.74109 R8 2.05546 0.00031 -0.00189 0.00143 -0.00045 2.05501 R9 2.56681 -0.00091 0.00137 -0.00156 -0.00019 2.56662 R10 2.05474 0.00016 -0.00165 0.00091 -0.00074 2.05400 R11 2.74133 -0.00002 0.00230 -0.00101 0.00129 2.74262 R12 2.05914 0.00020 -0.00255 0.00163 -0.00092 2.05822 R13 2.54447 -0.00029 0.00266 -0.00122 0.00144 2.54591 R14 2.05753 0.00032 -0.00336 0.00206 -0.00130 2.05623 R15 2.83209 -0.00008 -0.00243 0.00092 -0.00151 2.83058 R16 2.06271 0.00002 -0.00019 0.00014 -0.00005 2.06267 R17 2.07714 -0.00002 -0.00068 0.00037 -0.00032 2.07683 R18 2.06981 -0.00001 0.00079 -0.00041 0.00038 2.07019 R19 2.07683 0.00003 0.00046 -0.00011 0.00035 2.07718 A1 1.93733 -0.00007 -0.00162 -0.00194 -0.00356 1.93377 A2 1.97289 0.00002 0.00375 0.00005 0.00381 1.97670 A3 1.93170 -0.00000 -0.00119 0.00086 -0.00034 1.93136 A4 1.87746 0.00003 0.00300 0.00022 0.00321 1.88067 A5 1.85878 -0.00002 -0.00218 -0.00012 -0.00231 1.85647 A6 1.88083 0.00004 -0.00200 0.00097 -0.00103 1.87980 A7 2.22855 0.00022 0.00458 0.00068 0.00526 2.23381 A8 2.00836 -0.00007 -0.00616 0.00046 -0.00571 2.00265 A9 2.04619 -0.00015 0.00155 -0.00105 0.00049 2.04668 A10 2.20571 0.00035 0.00035 0.00185 0.00220 2.20791 A11 2.03852 0.00001 -0.00455 0.00154 -0.00302 2.03550 A12 2.03895 -0.00035 0.00421 -0.00338 0.00083 2.03978 A13 2.20798 0.00023 -0.00214 -0.00048 -0.00262 2.20536 A14 2.03654 -0.00009 0.00131 0.00046 0.00177 2.03831 A15 2.03867 -0.00014 0.00083 0.00003 0.00085 2.03952 A16 2.22361 0.00035 0.00338 -0.00120 0.00218 2.22578 A17 2.04880 -0.00019 0.00237 -0.00039 0.00197 2.05077 A18 2.01077 -0.00016 -0.00577 0.00162 -0.00416 2.00661 A19 2.15491 0.00037 -0.01045 0.00380 -0.00665 2.14826 A20 2.06335 -0.00033 0.01010 -0.00408 0.00602 2.06936 A21 2.06492 -0.00005 0.00035 0.00029 0.00064 2.06556 A22 2.18650 -0.00012 0.00447 -0.00127 0.00319 2.18969 A23 2.06750 0.00009 -0.00394 0.00122 -0.00273 2.06476 A24 2.02919 0.00004 -0.00051 0.00006 -0.00046 2.02873 A25 1.94309 -0.00005 0.00007 0.00072 0.00079 1.94388 A26 1.94838 0.00003 0.00229 -0.00067 0.00161 1.94999 A27 1.94238 0.00003 -0.00196 0.00048 -0.00148 1.94090 A28 1.88465 0.00001 -0.00027 0.00003 -0.00024 1.88441 A29 1.85636 0.00000 0.00067 -0.00051 0.00016 1.85653 A30 1.88517 -0.00003 -0.00086 -0.00008 -0.00093 1.88424 D1 -1.85544 -0.00029 -0.09263 -0.03755 -0.13018 -1.98562 D2 1.27194 -0.00026 -0.09503 -0.03040 -0.12543 1.14651 D3 0.25594 -0.00029 -0.08730 -0.03864 -0.12594 0.13001 D4 -2.89987 -0.00025 -0.08969 -0.03149 -0.12119 -3.02106 D5 2.36759 -0.00022 -0.08813 -0.03673 -0.12486 2.24273 D6 -0.78822 -0.00019 -0.09052 -0.02958 -0.12011 -0.90833 D7 -0.00830 -0.00000 -0.00291 0.00354 0.00063 -0.00767 D8 3.13217 0.00006 -0.00842 0.00955 0.00114 3.13331 D9 -3.13541 -0.00004 -0.00042 -0.00376 -0.00418 -3.13959 D10 0.00507 0.00003 -0.00593 0.00226 -0.00367 0.00140 D11 3.12805 0.00008 0.03168 0.00280 0.03447 -3.12066 D12 -0.01033 0.00008 0.03031 0.00078 0.03108 0.02076 D13 -0.01242 0.00002 0.03718 -0.00322 0.03396 0.02154 D14 3.13239 0.00001 0.03581 -0.00524 0.03058 -3.12022 D15 -0.00864 0.00014 -0.01575 0.00989 -0.00587 -0.01451 D16 3.13762 0.00008 -0.00878 0.00458 -0.00420 3.13342 D17 3.12973 0.00015 -0.01438 0.01191 -0.00248 3.12725 D18 -0.00719 0.00008 -0.00741 0.00660 -0.00081 -0.00800 D19 3.14074 0.00000 0.00663 0.00056 0.00718 -3.13526 D20 0.00001 -0.00004 0.01007 -0.00405 0.00602 0.00603 D21 -0.00543 0.00007 -0.00021 0.00577 0.00557 0.00014 D22 3.13702 0.00002 0.00324 0.00115 0.00440 3.14142 D23 -3.14117 -0.00004 0.00539 -0.00592 -0.00053 3.14149 D24 0.00057 -0.00003 -0.00363 0.00128 -0.00235 -0.00178 D25 -0.00043 0.00001 0.00194 -0.00130 0.00063 0.00020 D26 3.14131 0.00002 -0.00708 0.00590 -0.00118 3.14012 D27 -2.09967 -0.00002 -0.01468 0.00159 -0.01309 -2.11276 D28 0.00797 -0.00002 -0.01340 0.00166 -0.01174 -0.00377 D29 2.11578 -0.00001 -0.01428 0.00144 -0.01285 2.10293 D30 1.04178 -0.00003 -0.00584 -0.00547 -0.01131 1.03047 D31 -3.13377 -0.00003 -0.00456 -0.00539 -0.00995 3.13946 D32 -1.02596 -0.00002 -0.00544 -0.00562 -0.01106 -1.03702 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.242814 0.001800 NO RMS Displacement 0.053485 0.001200 NO Predicted change in Energy=-9.777908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010527 -0.003029 0.058593 2 6 0 0.084668 -0.007870 1.557777 3 6 0 1.188294 -0.022767 2.335066 4 6 0 2.564925 -0.046505 1.878622 5 6 0 3.672844 -0.084337 2.663337 6 6 0 3.729201 -0.092481 4.113552 7 6 0 4.885347 -0.124241 4.804468 8 6 0 5.005439 -0.134030 6.297493 9 1 0 5.585273 0.727002 6.658377 10 1 0 4.023965 -0.108128 6.783447 11 1 0 5.533585 -1.032049 6.648007 12 1 0 5.822220 -0.146473 4.244840 13 1 0 2.794772 -0.071711 4.670681 14 1 0 4.641295 -0.106060 2.165435 15 1 0 2.724861 -0.032815 0.803610 16 1 0 1.027097 -0.015699 3.410493 17 1 0 -0.881332 0.011398 2.062417 18 1 0 -0.411557 0.943648 -0.308361 19 1 0 0.982195 -0.143252 -0.422036 20 1 0 -0.656870 -0.798656 -0.298924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501024 0.000000 3 C 2.563173 1.349960 0.000000 4 C 3.136773 2.501222 1.450523 0.000000 5 C 4.494871 3.755412 2.506899 1.358195 0.000000 6 C 5.502657 4.452164 3.102270 2.520429 1.451332 7 C 6.804549 5.796642 4.447071 3.735100 2.460934 8 C 7.993133 6.833360 5.503072 5.048781 3.871094 9 H 8.669942 7.537428 6.211811 5.706739 4.502888 10 H 7.832138 6.544902 5.276022 5.117607 4.135113 11 H 8.659297 7.526624 6.204970 5.703618 4.498678 12 H 7.163869 6.337115 5.013563 4.027276 2.669238 13 H 5.387772 4.127821 2.835183 2.801616 2.191027 14 H 5.088557 4.598015 3.458168 2.096931 1.089163 15 H 2.814880 2.745908 2.169446 1.086931 2.088040 16 H 3.502686 2.078651 1.087463 2.170827 2.750078 17 H 2.193384 1.090041 2.087788 3.451640 4.594648 18 H 1.099549 2.152695 3.237466 3.823969 5.154616 19 H 1.093071 2.177968 2.767419 2.794177 4.094214 20 H 1.098299 2.150014 3.308253 3.960732 5.294494 6 7 8 9 10 6 C 0.000000 7 C 1.347237 0.000000 8 C 2.529843 1.497879 0.000000 9 H 3.254642 2.156732 1.099009 0.000000 10 H 2.686162 2.158378 1.095497 1.775040 0.000000 11 H 3.249931 2.154754 1.099197 1.759841 1.775084 12 H 2.097828 1.091517 2.209223 2.577647 3.111224 13 H 1.088109 2.095510 2.745442 3.517922 2.444591 14 H 2.151107 2.650356 4.148167 4.666007 4.659092 15 H 3.459476 4.547848 5.949288 6.560303 6.119787 16 H 2.793126 4.103784 4.916908 5.646001 4.512935 17 H 5.047273 6.386848 7.253351 7.965672 6.809138 18 H 6.145954 7.438991 8.610606 9.194800 8.430529 19 H 5.302846 6.523136 7.831899 8.489872 7.821290 20 H 6.261489 7.564100 8.718726 9.470798 8.517454 11 12 13 14 15 11 H 0.000000 12 H 2.577356 0.000000 13 H 3.511860 3.058165 0.000000 14 H 4.663377 2.391683 3.112408 0.000000 15 H 6.560820 4.631265 3.867898 2.352158 0.000000 16 H 5.641179 4.868927 2.171609 3.823711 3.111034 17 H 7.954092 7.051632 4.508180 5.524836 3.819840 18 H 9.361577 7.796152 6.008523 5.723011 3.468008 19 H 8.455212 6.723510 5.406137 4.481674 2.133376 20 H 9.307849 7.940387 6.094198 5.884157 3.638434 16 17 18 19 20 16 H 0.000000 17 H 2.336695 0.000000 18 H 4.101212 2.590437 0.000000 19 H 3.834914 3.109527 1.771107 0.000000 20 H 4.148317 2.506491 1.759515 1.769532 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.922132 0.157093 -0.008565 2 6 0 -2.796393 -0.835761 -0.003553 3 6 0 -1.469527 -0.587418 0.008465 4 6 0 -0.835860 0.717373 0.010375 5 6 0 0.499738 0.963858 -0.000407 6 6 0 1.578054 -0.007533 0.000665 7 6 0 2.879987 0.338876 -0.003580 8 6 0 4.033456 -0.616713 -0.002609 9 1 0 4.680685 -0.462469 0.872105 10 1 0 3.696512 -1.659071 0.005898 11 1 0 4.669331 -0.473284 -0.887666 12 1 0 3.132979 1.400651 -0.009741 13 1 0 1.325004 -1.065798 0.005400 14 1 0 0.818963 2.005179 -0.005070 15 1 0 -1.494636 1.581845 0.021359 16 1 0 -0.811713 -1.453306 0.018210 17 1 0 -3.109037 -1.880001 -0.001258 18 1 0 -4.496693 0.100580 0.927220 19 1 0 -3.586125 1.189945 -0.131539 20 1 0 -4.629219 -0.062927 -0.819662 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5360195 0.6468472 0.6057890 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.0511963705 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002884 0.000295 -0.000012 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.033223205 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0103 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 -0.000049191 -0.000245987 -0.000246599 2 6 0.000239553 0.000330757 0.000258592 3 6 -0.001317644 0.000157172 -0.001330131 4 6 0.001030809 -0.000272102 0.001470690 5 6 -0.001801528 0.000576400 0.000226471 6 6 0.002557356 -0.000395915 -0.000079075 7 6 -0.000890279 0.000050992 -0.000657159 8 6 -0.000303670 -0.000205047 0.000365382 9 1 0.000052268 0.000041797 -0.000064652 10 1 0.000060682 -0.000006762 -0.000134347 11 1 0.000021417 0.000066619 0.000099444 12 1 0.000123057 0.000035268 0.000102175 13 1 -0.000829749 0.000067987 -0.000007050 14 1 0.000316809 0.000166533 -0.000510803 15 1 0.000051089 -0.000379188 -0.000384739 16 1 0.000349440 -0.000273078 0.000535496 17 1 0.000200408 0.000208230 0.000229841 18 1 -0.000008604 -0.000132784 0.000001938 19 1 0.000106642 0.000259569 0.000091948 20 1 0.000091135 -0.000050460 0.000032578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557356 RMS 0.000594408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365384 RMS 0.000340842 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.22D-04 DEPred=-9.78D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 8.4853D-01 9.4311D-01 Trust test= 1.24D+00 RLast= 3.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00126 0.00763 0.01231 0.01259 0.01614 Eigenvalues --- 0.01673 0.01962 0.02001 0.02018 0.02168 Eigenvalues --- 0.02807 0.02831 0.03184 0.06979 0.07087 Eigenvalues --- 0.07220 0.07328 0.15967 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16245 0.16954 0.21484 Eigenvalues --- 0.21964 0.22000 0.22017 0.22137 0.25246 Eigenvalues --- 0.32535 0.32785 0.33633 0.33790 0.33824 Eigenvalues --- 0.34007 0.34199 0.34407 0.34569 0.34591 Eigenvalues --- 0.34693 0.34788 0.34978 0.35801 0.36179 Eigenvalues --- 0.38177 0.55560 0.56026 0.60583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-6.99495821D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71790 -1.14334 0.42544 Iteration 1 RMS(Cart)= 0.02681411 RMS(Int)= 0.00081391 Iteration 2 RMS(Cart)= 0.00086124 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83652 0.00011 -0.00139 0.00067 -0.00072 2.83581 R2 2.07785 -0.00011 -0.00028 -0.00022 -0.00050 2.07734 R3 2.06561 0.00002 -0.00046 0.00024 -0.00022 2.06538 R4 2.07548 -0.00003 0.00113 -0.00031 0.00082 2.07631 R5 2.55105 -0.00068 0.00016 -0.00095 -0.00078 2.55027 R6 2.05988 -0.00007 0.00029 -0.00018 0.00012 2.06000 R7 2.74109 0.00024 -0.00024 0.00093 0.00069 2.74178 R8 2.05501 0.00048 0.00007 0.00061 0.00068 2.05569 R9 2.56662 -0.00096 -0.00043 -0.00060 -0.00102 2.56559 R10 2.05400 0.00038 -0.00018 0.00075 0.00057 2.05457 R11 2.74262 -0.00034 0.00044 -0.00032 0.00011 2.74273 R12 2.05822 0.00051 -0.00012 0.00076 0.00064 2.05886 R13 2.54591 -0.00095 0.00047 -0.00119 -0.00072 2.54518 R14 2.05623 0.00071 -0.00022 0.00108 0.00086 2.05709 R15 2.83058 0.00025 -0.00057 0.00066 0.00009 2.83067 R16 2.06267 0.00005 0.00001 0.00004 0.00004 2.06271 R17 2.07683 0.00004 -0.00008 0.00000 -0.00008 2.07675 R18 2.07019 -0.00011 0.00010 -0.00019 -0.00009 2.07010 R19 2.07718 -0.00001 0.00015 -0.00002 0.00013 2.07731 A1 1.93377 0.00007 -0.00221 0.00122 -0.00099 1.93279 A2 1.97670 -0.00018 0.00193 -0.00168 0.00026 1.97695 A3 1.93136 0.00002 0.00001 0.00014 0.00015 1.93151 A4 1.88067 -0.00003 0.00167 -0.00088 0.00079 1.88146 A5 1.85647 0.00001 -0.00119 0.00065 -0.00055 1.85592 A6 1.87980 0.00013 -0.00031 0.00065 0.00033 1.88013 A7 2.23381 -0.00026 0.00280 -0.00200 0.00080 2.23461 A8 2.00265 0.00043 -0.00279 0.00268 -0.00011 2.00254 A9 2.04668 -0.00017 0.00002 -0.00068 -0.00067 2.04602 A10 2.20791 0.00019 0.00150 -0.00004 0.00146 2.20937 A11 2.03550 0.00035 -0.00120 0.00179 0.00059 2.03609 A12 2.03978 -0.00054 -0.00030 -0.00175 -0.00205 2.03773 A13 2.20536 0.00049 -0.00143 0.00293 0.00150 2.20686 A14 2.03831 -0.00024 0.00099 -0.00170 -0.00071 2.03760 A15 2.03952 -0.00025 0.00044 -0.00123 -0.00080 2.03872 A16 2.22578 0.00005 0.00084 0.00075 0.00159 2.22737 A17 2.05077 -0.00035 0.00091 -0.00215 -0.00123 2.04954 A18 2.00661 0.00030 -0.00176 0.00141 -0.00034 2.00627 A19 2.14826 0.00137 -0.00255 0.00541 0.00285 2.15111 A20 2.06936 -0.00113 0.00217 -0.00471 -0.00254 2.06682 A21 2.06556 -0.00024 0.00038 -0.00070 -0.00031 2.06525 A22 2.18969 -0.00058 0.00134 -0.00227 -0.00093 2.18876 A23 2.06476 0.00044 -0.00112 0.00195 0.00083 2.06559 A24 2.02873 0.00013 -0.00022 0.00032 0.00010 2.02883 A25 1.94388 -0.00013 0.00055 -0.00127 -0.00072 1.94316 A26 1.94999 -0.00014 0.00067 -0.00079 -0.00012 1.94987 A27 1.94090 0.00021 -0.00065 0.00146 0.00081 1.94171 A28 1.88441 0.00010 -0.00012 0.00034 0.00023 1.88463 A29 1.85653 -0.00004 -0.00002 -0.00008 -0.00010 1.85642 A30 1.88424 0.00000 -0.00049 0.00039 -0.00010 1.88414 D1 -1.98562 -0.00010 -0.07375 -0.00178 -0.07553 -2.06115 D2 1.14651 -0.00005 -0.06983 -0.00176 -0.07159 1.07492 D3 0.13001 -0.00022 -0.07184 -0.00321 -0.07505 0.05496 D4 -3.02106 -0.00017 -0.06792 -0.00318 -0.07111 -3.09216 D5 2.24273 -0.00017 -0.07089 -0.00344 -0.07433 2.16840 D6 -0.90833 -0.00012 -0.06697 -0.00341 -0.07039 -0.97872 D7 -0.00767 0.00007 0.00107 0.00247 0.00354 -0.00413 D8 3.13331 0.00012 0.00261 -0.00011 0.00250 3.13581 D9 -3.13959 0.00001 -0.00291 0.00242 -0.00049 -3.14007 D10 0.00140 0.00006 -0.00137 -0.00016 -0.00153 -0.00014 D11 -3.12066 -0.00012 0.01801 -0.01503 0.00298 -3.11769 D12 0.02076 -0.00009 0.01587 -0.01175 0.00412 0.02488 D13 0.02154 -0.00017 0.01647 -0.01245 0.00402 0.02556 D14 -3.12022 -0.00014 0.01433 -0.00916 0.00517 -3.11506 D15 -0.01451 0.00032 -0.00086 0.00766 0.00680 -0.00771 D16 3.13342 0.00021 -0.00115 0.00547 0.00432 3.13774 D17 3.12725 0.00029 0.00128 0.00438 0.00566 3.13291 D18 -0.00800 0.00018 0.00099 0.00218 0.00318 -0.00482 D19 -3.13526 -0.00006 0.00375 -0.00455 -0.00080 -3.13606 D20 0.00603 -0.00007 0.00218 -0.00119 0.00098 0.00701 D21 0.00014 0.00005 0.00404 -0.00242 0.00162 0.00176 D22 3.14142 0.00003 0.00247 0.00094 0.00340 -3.13836 D23 3.14149 -0.00000 -0.00153 0.00373 0.00221 -3.13949 D24 -0.00178 0.00002 -0.00091 0.00147 0.00056 -0.00122 D25 0.00020 0.00001 0.00004 0.00039 0.00043 0.00063 D26 3.14012 0.00003 0.00066 -0.00187 -0.00122 3.13891 D27 -2.11276 0.00004 -0.00628 0.00158 -0.00470 -2.11746 D28 -0.00377 -0.00002 -0.00558 0.00058 -0.00499 -0.00876 D29 2.10293 0.00004 -0.00618 0.00155 -0.00463 2.09830 D30 1.03047 0.00002 -0.00688 0.00379 -0.00309 1.02739 D31 3.13946 -0.00004 -0.00618 0.00280 -0.00338 3.13609 D32 -1.03702 0.00001 -0.00678 0.00377 -0.00302 -1.04004 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.122758 0.001800 NO RMS Displacement 0.026818 0.001200 NO Predicted change in Energy=-3.535990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008914 -0.007140 0.058353 2 6 0 0.085001 0.005480 1.557014 3 6 0 1.188554 -0.008793 2.333697 4 6 0 2.565814 -0.044823 1.878800 5 6 0 3.673367 -0.085205 2.662966 6 6 0 3.732356 -0.092460 4.113142 7 6 0 4.887345 -0.127874 4.805068 8 6 0 5.004419 -0.139509 6.298365 9 1 0 5.589823 0.717287 6.660209 10 1 0 4.022195 -0.106530 6.782267 11 1 0 5.525369 -1.041297 6.650180 12 1 0 5.825198 -0.153492 4.247182 13 1 0 2.797179 -0.069493 4.669817 14 1 0 4.641243 -0.112465 2.163480 15 1 0 2.726283 -0.037934 0.803498 16 1 0 1.028525 0.010087 3.409520 17 1 0 -0.880356 0.034594 2.062547 18 1 0 -0.476518 0.905964 -0.314503 19 1 0 0.986982 -0.085967 -0.423016 20 1 0 -0.604947 -0.848484 -0.291695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500644 0.000000 3 C 2.562956 1.349544 0.000000 4 C 3.138978 2.502101 1.450887 0.000000 5 C 4.496479 3.756025 2.507699 1.357653 0.000000 6 C 5.505689 4.454950 3.105536 2.520987 1.451393 7 C 6.807714 5.799150 4.450046 3.736234 2.462552 8 C 7.994394 6.833893 5.504226 5.048595 3.871791 9 H 8.675013 7.540049 6.214263 5.708530 4.504969 10 H 7.831177 6.543494 5.275306 5.115549 4.134099 11 H 8.657537 7.525535 6.205324 5.702455 4.499100 12 H 7.169161 6.341304 5.018050 4.030462 2.672971 13 H 5.389241 4.129295 2.837044 2.800699 2.189841 14 H 5.089315 4.597940 3.458436 2.095954 1.089501 15 H 2.817851 2.747006 2.169554 1.087231 2.087301 16 H 3.502888 2.078951 1.087824 2.170110 2.749839 17 H 2.193019 1.090103 2.087054 3.451978 4.594698 18 H 1.099283 2.151453 3.259173 3.869154 5.202815 19 H 1.092953 2.177717 2.765149 2.791552 4.091449 20 H 1.098735 2.150118 3.288527 3.925640 5.255149 6 7 8 9 10 6 C 0.000000 7 C 1.346853 0.000000 8 C 2.528944 1.497924 0.000000 9 H 3.254754 2.156229 1.098967 0.000000 10 H 2.684853 2.158300 1.095451 1.775114 0.000000 11 H 3.248346 2.155425 1.099266 1.759794 1.775040 12 H 2.098017 1.091540 2.209349 2.576113 3.111219 13 H 1.088564 2.095350 2.743898 3.518457 2.442228 14 H 2.151198 2.653071 4.150891 4.669996 4.660091 15 H 3.459610 4.548718 5.949267 6.562872 6.117988 16 H 2.795766 4.105737 4.916862 5.645578 4.511218 17 H 5.049574 6.388598 7.252795 7.966667 6.806664 18 H 6.189952 7.486644 8.652381 9.245685 8.463315 19 H 5.302250 6.522840 7.830685 8.485484 7.818507 20 H 6.227870 7.527386 8.683117 9.442234 8.485392 11 12 13 14 15 11 H 0.000000 12 H 2.579244 0.000000 13 H 3.508455 3.058524 0.000000 14 H 4.666356 2.396924 3.111935 0.000000 15 H 6.559368 4.634176 3.867098 2.349931 0.000000 16 H 5.641710 4.872013 2.173205 3.823528 3.110633 17 H 7.952184 7.054959 4.509208 5.524478 3.820773 18 H 9.397940 7.851307 6.042521 5.776597 3.521193 19 H 8.458115 6.724852 5.405001 4.477085 2.128805 20 H 9.263238 7.901340 6.066127 5.838846 3.599102 16 17 18 19 20 16 H 0.000000 17 H 2.336399 0.000000 18 H 4.115349 2.563734 0.000000 19 H 3.833965 3.111190 1.771308 0.000000 20 H 4.135743 2.529453 1.759290 1.770004 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.923474 0.156200 -0.017593 2 6 0 -2.797171 -0.835288 0.000461 3 6 0 -1.470799 -0.586765 0.016075 4 6 0 -0.835252 0.717516 0.014023 5 6 0 0.499777 0.964115 0.003656 6 6 0 1.579810 -0.005455 0.001293 7 6 0 2.881759 0.339395 -0.003117 8 6 0 4.033281 -0.618597 -0.008279 9 1 0 4.684165 -0.466096 0.863971 10 1 0 3.694120 -1.660183 0.000838 11 1 0 4.666176 -0.476084 -0.895702 12 1 0 3.136833 1.400709 -0.006177 13 1 0 1.325787 -1.063965 0.001769 14 1 0 0.817655 2.006204 -0.000146 15 1 0 -1.493681 1.582659 0.022477 16 1 0 -0.812191 -1.452385 0.033394 17 1 0 -3.108997 -1.879825 0.006195 18 1 0 -4.546885 0.053615 0.881995 19 1 0 -3.584507 1.193802 -0.072643 20 1 0 -4.586058 -0.025167 -0.875093 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5311266 0.6464798 0.6054536 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.0151920405 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001835 0.000166 0.000037 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.033279752 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0103 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 -0.000132897 -0.000203430 -0.000281817 2 6 -0.000007471 0.000356287 0.000194647 3 6 -0.000637533 0.000159149 -0.000645084 4 6 0.000407757 -0.000092875 0.000828544 5 6 -0.000813619 0.000457982 0.000374389 6 6 0.001500449 -0.000318561 -0.000141668 7 6 -0.000607676 -0.000116458 -0.000600205 8 6 -0.000210009 -0.000106496 0.000363713 9 1 0.000042286 0.000051982 0.000004119 10 1 0.000043510 -0.000007285 -0.000122101 11 1 0.000013734 0.000080636 0.000020594 12 1 0.000093622 0.000052541 0.000073871 13 1 -0.000565734 0.000093628 -0.000024016 14 1 0.000173822 0.000115882 -0.000397029 15 1 0.000043963 -0.000350980 -0.000199165 16 1 0.000238629 -0.000284478 0.000319775 17 1 0.000175349 0.000073257 0.000157935 18 1 0.000086763 -0.000098401 0.000015544 19 1 0.000069048 0.000136396 0.000054885 20 1 0.000086006 0.000001224 0.000003068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500449 RMS 0.000351700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890850 RMS 0.000232721 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -5.65D-05 DEPred=-3.54D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.4270D+00 5.3964D-01 Trust test= 1.60D+00 RLast= 1.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00763 0.01230 0.01243 0.01614 Eigenvalues --- 0.01681 0.01963 0.01991 0.02019 0.02177 Eigenvalues --- 0.02803 0.02827 0.03035 0.06965 0.07083 Eigenvalues --- 0.07219 0.07339 0.15849 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16037 0.16222 0.16262 0.20164 Eigenvalues --- 0.21986 0.22000 0.22043 0.22123 0.23708 Eigenvalues --- 0.32552 0.32809 0.33629 0.33790 0.33841 Eigenvalues --- 0.34012 0.34202 0.34408 0.34566 0.34599 Eigenvalues --- 0.34684 0.34791 0.34966 0.35208 0.36092 Eigenvalues --- 0.37288 0.55591 0.56071 0.57533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.39692319D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14335 -1.27883 -0.74086 0.87634 Iteration 1 RMS(Cart)= 0.01413116 RMS(Int)= 0.00008664 Iteration 2 RMS(Cart)= 0.00011405 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83581 0.00020 0.00025 0.00075 0.00100 2.83681 R2 2.07734 -0.00013 -0.00055 -0.00019 -0.00074 2.07660 R3 2.06538 0.00003 0.00010 0.00005 0.00015 2.06553 R4 2.07631 -0.00005 -0.00005 -0.00002 -0.00007 2.07624 R5 2.55027 -0.00031 -0.00162 0.00086 -0.00076 2.54950 R6 2.06000 -0.00008 -0.00022 -0.00010 -0.00033 2.05967 R7 2.74178 0.00006 0.00120 -0.00062 0.00057 2.74235 R8 2.05569 0.00028 0.00167 -0.00078 0.00088 2.05657 R9 2.56559 -0.00054 -0.00174 0.00072 -0.00102 2.56457 R10 2.05457 0.00020 0.00147 -0.00072 0.00075 2.05532 R11 2.74273 -0.00041 -0.00105 -0.00038 -0.00143 2.74130 R12 2.05886 0.00033 0.00197 -0.00081 0.00117 2.06002 R13 2.54518 -0.00067 -0.00219 0.00049 -0.00170 2.54349 R14 2.05709 0.00048 0.00263 -0.00092 0.00171 2.05880 R15 2.83067 0.00026 0.00137 -0.00013 0.00124 2.83191 R16 2.06271 0.00004 0.00014 -0.00002 0.00012 2.06283 R17 2.07675 0.00006 0.00025 -0.00001 0.00024 2.07698 R18 2.07010 -0.00009 -0.00050 0.00013 -0.00036 2.06974 R19 2.07731 -0.00005 -0.00010 -0.00014 -0.00024 2.07707 A1 1.93279 0.00005 0.00006 0.00045 0.00051 1.93330 A2 1.97695 -0.00015 -0.00187 -0.00002 -0.00189 1.97506 A3 1.93151 0.00006 0.00074 0.00033 0.00108 1.93259 A4 1.88146 -0.00003 -0.00084 -0.00004 -0.00088 1.88058 A5 1.85592 0.00002 0.00064 0.00026 0.00091 1.85682 A6 1.88013 0.00006 0.00139 -0.00100 0.00039 1.88052 A7 2.23461 -0.00025 -0.00181 -0.00022 -0.00203 2.23258 A8 2.00254 0.00036 0.00335 -0.00022 0.00311 2.00566 A9 2.04602 -0.00010 -0.00151 0.00045 -0.00107 2.04495 A10 2.20937 0.00004 0.00122 -0.00109 0.00013 2.20950 A11 2.03609 0.00028 0.00308 -0.00056 0.00253 2.03862 A12 2.03773 -0.00031 -0.00430 0.00164 -0.00266 2.03507 A13 2.20686 0.00017 0.00301 -0.00120 0.00181 2.20867 A14 2.03760 -0.00006 -0.00162 0.00087 -0.00075 2.03685 A15 2.03872 -0.00011 -0.00139 0.00033 -0.00106 2.03766 A16 2.22737 -0.00030 0.00004 -0.00175 -0.00171 2.22566 A17 2.04954 -0.00013 -0.00272 0.00080 -0.00192 2.04761 A18 2.00627 0.00043 0.00270 0.00095 0.00364 2.00991 A19 2.15111 0.00089 0.00874 -0.00231 0.00643 2.15755 A20 2.06682 -0.00077 -0.00814 0.00200 -0.00615 2.06068 A21 2.06525 -0.00013 -0.00060 0.00032 -0.00029 2.06496 A22 2.18876 -0.00044 -0.00345 0.00031 -0.00314 2.18562 A23 2.06559 0.00033 0.00304 -0.00038 0.00266 2.06826 A24 2.02883 0.00011 0.00040 0.00008 0.00048 2.02931 A25 1.94316 -0.00002 -0.00096 0.00053 -0.00043 1.94273 A26 1.94987 -0.00013 -0.00136 -0.00000 -0.00136 1.94851 A27 1.94171 0.00009 0.00199 -0.00097 0.00102 1.94273 A28 1.88463 0.00006 0.00041 0.00000 0.00042 1.88505 A29 1.85642 -0.00003 -0.00043 0.00026 -0.00017 1.85625 A30 1.88414 0.00004 0.00039 0.00021 0.00060 1.88474 D1 -2.06115 -0.00002 -0.02813 -0.00052 -0.02867 -2.08981 D2 1.07492 0.00004 -0.02322 -0.00019 -0.02341 1.05151 D3 0.05496 -0.00013 -0.03049 -0.00026 -0.03076 0.02420 D4 -3.09216 -0.00007 -0.02558 0.00007 -0.02550 -3.11766 D5 2.16840 -0.00011 -0.02945 -0.00133 -0.03078 2.13762 D6 -0.97872 -0.00005 -0.02454 -0.00099 -0.02553 -1.00424 D7 -0.00413 0.00006 0.00524 0.00020 0.00543 0.00130 D8 3.13581 0.00012 0.00639 -0.00017 0.00621 -3.14116 D9 -3.14007 0.00000 0.00019 -0.00014 0.00006 -3.14002 D10 -0.00014 0.00006 0.00134 -0.00051 0.00084 0.00070 D11 -3.11769 -0.00011 -0.01514 -0.00316 -0.01830 -3.13599 D12 0.02488 -0.00012 -0.01278 -0.00558 -0.01835 0.00653 D13 0.02556 -0.00017 -0.01629 -0.00279 -0.01909 0.00648 D14 -3.11506 -0.00018 -0.01393 -0.00521 -0.01914 -3.13420 D15 -0.00771 0.00020 0.01547 -0.00511 0.01036 0.00265 D16 3.13774 0.00012 0.00936 -0.00370 0.00567 -3.13978 D17 3.13291 0.00021 0.01310 -0.00269 0.01041 -3.13986 D18 -0.00482 0.00013 0.00699 -0.00127 0.00572 0.00090 D19 -3.13606 -0.00003 -0.00479 0.00057 -0.00422 -3.14027 D20 0.00701 -0.00008 -0.00411 -0.00134 -0.00545 0.00156 D21 0.00176 0.00004 0.00119 -0.00082 0.00038 0.00214 D22 -3.13836 -0.00000 0.00188 -0.00273 -0.00085 -3.13921 D23 -3.13949 -0.00005 0.00023 -0.00202 -0.00179 -3.14128 D24 -0.00122 0.00001 0.00255 -0.00093 0.00162 0.00040 D25 0.00063 -0.00000 -0.00045 -0.00011 -0.00056 0.00007 D26 3.13891 0.00006 0.00187 0.00098 0.00285 -3.14143 D27 -2.11746 0.00006 0.00283 0.00208 0.00492 -2.11255 D28 -0.00876 0.00003 0.00175 0.00246 0.00421 -0.00455 D29 2.09830 0.00005 0.00270 0.00204 0.00474 2.10304 D30 1.02739 0.00000 0.00056 0.00101 0.00157 1.02896 D31 3.13609 -0.00003 -0.00052 0.00139 0.00087 3.13695 D32 -1.04004 -0.00001 0.00043 0.00097 0.00140 -1.03864 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.061336 0.001800 NO RMS Displacement 0.014124 0.001200 NO Predicted change in Energy=-1.349599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008923 0.002482 0.062761 2 6 0 0.085404 0.010252 1.561965 3 6 0 1.190147 -0.016667 2.335913 4 6 0 2.566535 -0.058166 1.877889 5 6 0 3.676988 -0.091331 2.657346 6 6 0 3.739323 -0.095856 4.106634 7 6 0 4.890733 -0.128553 4.802898 8 6 0 4.997103 -0.134749 6.297685 9 1 0 5.575638 0.726439 6.660533 10 1 0 4.010796 -0.104481 6.772951 11 1 0 5.519731 -1.032350 6.657234 12 1 0 5.832464 -0.152723 4.251397 13 1 0 2.801254 -0.071637 4.660151 14 1 0 4.642433 -0.118731 2.151856 15 1 0 2.723579 -0.062289 0.801668 16 1 0 1.035140 -0.005405 3.413051 17 1 0 -0.877983 0.041881 2.070723 18 1 0 -0.493817 0.907179 -0.306477 19 1 0 0.989214 -0.053509 -0.417462 20 1 0 -0.586859 -0.849842 -0.291822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501173 0.000000 3 C 2.561811 1.349140 0.000000 4 C 3.136837 2.502099 1.451190 0.000000 5 C 4.493926 3.756282 2.508639 1.357114 0.000000 6 C 5.502587 4.453956 3.104839 2.518761 1.450635 7 C 6.805743 5.797767 4.448918 3.736647 2.465352 8 C 7.985928 6.824431 5.495680 5.044613 3.872552 9 H 8.662738 7.526685 6.203795 5.704734 4.505456 10 H 7.813646 6.525047 5.258429 5.103887 4.129141 11 H 8.656036 7.522014 6.200865 5.701977 4.503368 12 H 7.175123 6.347307 5.023813 4.038412 2.681576 13 H 5.379461 4.120838 2.828564 2.792178 2.185984 14 H 5.084134 4.596860 3.458695 2.094774 1.090117 15 H 2.814167 2.746504 2.169655 1.087627 2.086474 16 H 3.503944 2.080568 1.088292 2.169027 2.749151 17 H 2.195464 1.089931 2.085885 3.451362 4.594522 18 H 1.098891 2.151987 3.266718 3.881894 5.213145 19 H 1.093032 2.176940 2.760942 2.785067 4.084116 20 H 1.098700 2.151331 3.279774 3.908745 5.239591 6 7 8 9 10 6 C 0.000000 7 C 1.345956 0.000000 8 C 2.526703 1.498580 0.000000 9 H 3.251249 2.156597 1.099093 0.000000 10 H 2.680115 2.157771 1.095260 1.775330 0.000000 11 H 3.248451 2.156629 1.099138 1.759680 1.775167 12 H 2.098911 1.091602 2.210304 2.577367 3.111115 13 H 1.089469 2.095122 2.739937 3.512216 2.434747 14 H 2.153436 2.662664 4.161004 4.681171 4.664085 15 H 3.457696 4.550911 5.948140 6.563736 6.108595 16 H 2.793178 4.100297 4.902550 5.630085 4.489240 17 H 5.048111 6.385289 7.239824 7.948849 6.784728 18 H 6.196862 7.494787 8.651634 9.241763 8.451821 19 H 5.294557 6.517641 7.820676 8.470042 7.799653 20 H 6.215365 7.515347 8.666810 9.423177 8.461974 11 12 13 14 15 11 H 0.000000 12 H 2.580619 0.000000 13 H 3.507339 3.059721 0.000000 14 H 4.680041 2.413588 3.111866 0.000000 15 H 6.561032 4.644780 3.859277 2.346954 0.000000 16 H 5.629467 4.872253 2.163055 3.823090 3.110206 17 H 7.944860 7.058563 4.500535 5.523348 3.820026 18 H 9.403074 7.868891 6.040113 5.785927 3.538289 19 H 8.457839 6.727939 5.391287 4.466728 2.119995 20 H 9.252736 7.895221 6.050368 5.818211 3.574207 16 17 18 19 20 16 H 0.000000 17 H 2.337546 0.000000 18 H 4.123761 2.558789 0.000000 19 H 3.831090 3.112328 1.770485 0.000000 20 H 4.131590 2.541956 1.759543 1.770292 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.920745 0.153631 -0.007669 2 6 0 -2.794058 -0.838338 0.002024 3 6 0 -1.468477 -0.587352 0.006452 4 6 0 -0.835184 0.718361 0.004248 5 6 0 0.498448 0.969715 0.002593 6 6 0 1.579767 0.002718 -0.000398 7 6 0 2.882402 0.341451 -0.000404 8 6 0 4.027059 -0.625755 -0.003818 9 1 0 4.673546 -0.482635 0.873437 10 1 0 3.678529 -1.664080 -0.001734 11 1 0 4.666930 -0.484272 -0.886230 12 1 0 3.145120 1.400964 0.002351 13 1 0 1.321047 -1.055582 -0.002999 14 1 0 0.810723 2.014148 0.002787 15 1 0 -1.496125 1.582126 0.004781 16 1 0 -0.805600 -1.450446 0.013113 17 1 0 -3.102640 -1.883665 0.006116 18 1 0 -4.553816 0.033001 0.882403 19 1 0 -3.579454 1.191638 -0.035637 20 1 0 -4.573524 -0.007785 -0.876557 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4786392 0.6476779 0.6062213 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.0867218951 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000967 0.000059 0.000019 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.033307621 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0103 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 0.000064207 0.000003728 0.000057429 2 6 -0.000064688 -0.000034032 -0.000125373 3 6 0.000188679 -0.000044636 0.000046121 4 6 -0.000138517 -0.000010791 -0.000090490 5 6 0.000208818 -0.000038405 0.000010537 6 6 -0.000195224 0.000080638 -0.000008168 7 6 0.000108586 0.000016256 0.000055263 8 6 0.000022839 -0.000016446 0.000010961 9 1 -0.000017696 0.000004952 0.000000545 10 1 -0.000003336 -0.000003994 0.000001476 11 1 0.000010622 0.000004315 -0.000000829 12 1 -0.000022370 -0.000028693 0.000000301 13 1 0.000076647 0.000000064 -0.000000417 14 1 -0.000044248 -0.000008277 0.000029065 15 1 0.000017498 0.000010689 0.000064073 16 1 -0.000052352 -0.000013669 -0.000054991 17 1 -0.000029586 0.000047939 -0.000042295 18 1 -0.000057544 0.000013294 0.000005020 19 1 -0.000066654 0.000038704 0.000013206 20 1 -0.000005682 -0.000021637 0.000028565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208818 RMS 0.000063055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179717 RMS 0.000055889 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.79D-05 DEPred=-1.35D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 1.4270D+00 2.4418D-01 Trust test= 2.06D+00 RLast= 8.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00743 0.00967 0.01232 0.01615 Eigenvalues --- 0.01672 0.01963 0.01994 0.02021 0.02183 Eigenvalues --- 0.02806 0.02821 0.03014 0.06963 0.07088 Eigenvalues --- 0.07217 0.07300 0.15091 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16032 0.16129 0.16254 0.19477 Eigenvalues --- 0.21987 0.22011 0.22083 0.22131 0.22554 Eigenvalues --- 0.32344 0.32810 0.33617 0.33789 0.33814 Eigenvalues --- 0.34008 0.34191 0.34413 0.34575 0.34585 Eigenvalues --- 0.34696 0.34787 0.34957 0.35228 0.36067 Eigenvalues --- 0.36909 0.55511 0.56069 0.58626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.41349154D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42725 -0.36430 -0.10194 0.52763 -0.48864 Iteration 1 RMS(Cart)= 0.01239600 RMS(Int)= 0.00017836 Iteration 2 RMS(Cart)= 0.00018501 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83681 -0.00010 0.00006 -0.00069 -0.00062 2.83618 R2 2.07660 0.00004 -0.00032 0.00022 -0.00010 2.07650 R3 2.06553 -0.00007 -0.00006 -0.00031 -0.00037 2.06516 R4 2.07624 0.00001 0.00034 0.00007 0.00041 2.07665 R5 2.54950 0.00017 -0.00005 0.00038 0.00034 2.54984 R6 2.05967 0.00001 -0.00000 0.00007 0.00007 2.05974 R7 2.74235 0.00000 0.00012 -0.00012 0.00000 2.74236 R8 2.05657 -0.00005 -0.00002 -0.00006 -0.00008 2.05650 R9 2.56457 0.00018 -0.00016 0.00035 0.00019 2.56477 R10 2.05532 -0.00006 -0.00002 -0.00018 -0.00020 2.05511 R11 2.74130 0.00006 -0.00009 0.00019 0.00010 2.74140 R12 2.06002 -0.00005 -0.00005 -0.00005 -0.00010 2.05992 R13 2.54349 0.00012 -0.00018 0.00034 0.00016 2.54365 R14 2.05880 -0.00007 0.00001 -0.00013 -0.00011 2.05868 R15 2.83191 0.00001 0.00000 0.00006 0.00006 2.83196 R16 2.06283 -0.00002 0.00001 -0.00005 -0.00004 2.06278 R17 2.07698 -0.00001 -0.00006 0.00003 -0.00002 2.07696 R18 2.06974 0.00000 0.00002 -0.00002 -0.00000 2.06974 R19 2.07707 0.00000 0.00000 0.00001 0.00002 2.07709 A1 1.93330 -0.00003 -0.00010 -0.00072 -0.00082 1.93248 A2 1.97506 0.00005 -0.00002 0.00083 0.00081 1.97588 A3 1.93259 -0.00006 0.00019 -0.00052 -0.00033 1.93226 A4 1.88058 0.00000 0.00028 0.00027 0.00055 1.88113 A5 1.85682 0.00001 -0.00009 -0.00028 -0.00038 1.85644 A6 1.88052 0.00002 -0.00026 0.00040 0.00014 1.88066 A7 2.23258 0.00018 0.00010 0.00147 0.00156 2.23414 A8 2.00566 -0.00014 0.00004 -0.00136 -0.00132 2.00434 A9 2.04495 -0.00004 -0.00014 -0.00010 -0.00024 2.04471 A10 2.20950 0.00018 0.00015 0.00126 0.00140 2.21090 A11 2.03862 -0.00015 0.00012 -0.00111 -0.00099 2.03763 A12 2.03507 -0.00003 -0.00027 -0.00014 -0.00041 2.03465 A13 2.20867 0.00002 0.00045 -0.00050 -0.00005 2.20862 A14 2.03685 0.00002 -0.00011 0.00049 0.00037 2.03722 A15 2.03766 -0.00004 -0.00033 0.00002 -0.00032 2.03734 A16 2.22566 0.00004 0.00011 0.00002 0.00013 2.22579 A17 2.04761 -0.00001 -0.00040 0.00032 -0.00008 2.04753 A18 2.00991 -0.00002 0.00029 -0.00033 -0.00005 2.00986 A19 2.15755 -0.00005 0.00063 -0.00081 -0.00018 2.15737 A20 2.06068 0.00007 -0.00055 0.00083 0.00028 2.06095 A21 2.06496 -0.00001 -0.00008 -0.00002 -0.00010 2.06486 A22 2.18562 0.00003 -0.00043 0.00051 0.00007 2.18569 A23 2.06826 -0.00003 0.00033 -0.00042 -0.00009 2.06817 A24 2.02931 -0.00000 0.00011 -0.00008 0.00002 2.02933 A25 1.94273 0.00000 -0.00024 0.00028 0.00004 1.94277 A26 1.94851 -0.00000 -0.00009 0.00005 -0.00004 1.94847 A27 1.94273 0.00000 0.00006 -0.00006 0.00000 1.94273 A28 1.88505 -0.00001 0.00013 -0.00017 -0.00003 1.88501 A29 1.85625 0.00000 0.00008 -0.00005 0.00002 1.85628 A30 1.88474 0.00000 0.00008 -0.00007 0.00001 1.88475 D1 -2.08981 -0.00004 -0.03456 -0.00019 -0.03474 -2.12456 D2 1.05151 -0.00005 -0.03283 -0.00110 -0.03393 1.01758 D3 0.02420 -0.00002 -0.03428 0.00022 -0.03406 -0.00986 D4 -3.11766 -0.00004 -0.03256 -0.00069 -0.03325 3.13227 D5 2.13762 -0.00000 -0.03450 0.00094 -0.03355 2.10406 D6 -1.00424 -0.00002 -0.03277 0.00003 -0.03274 -1.03699 D7 0.00130 -0.00003 0.00181 -0.00189 -0.00008 0.00123 D8 -3.14116 -0.00003 0.00071 -0.00056 0.00016 -3.14101 D9 -3.14002 -0.00001 0.00005 -0.00095 -0.00090 -3.14092 D10 0.00070 -0.00001 -0.00104 0.00037 -0.00067 0.00003 D11 -3.13599 -0.00003 -0.00124 -0.00012 -0.00136 -3.13735 D12 0.00653 -0.00003 -0.00139 -0.00018 -0.00157 0.00495 D13 0.00648 -0.00003 -0.00014 -0.00145 -0.00159 0.00489 D14 -3.13420 -0.00003 -0.00029 -0.00151 -0.00180 -3.13600 D15 0.00265 -0.00004 0.00123 -0.00208 -0.00085 0.00180 D16 -3.13978 -0.00002 0.00071 -0.00111 -0.00040 -3.14018 D17 -3.13986 -0.00005 0.00139 -0.00202 -0.00063 -3.14050 D18 0.00090 -0.00003 0.00086 -0.00105 -0.00019 0.00071 D19 -3.14027 -0.00001 -0.00051 0.00014 -0.00037 -3.14065 D20 0.00156 0.00000 -0.00004 -0.00015 -0.00019 0.00137 D21 0.00214 -0.00002 -0.00000 -0.00081 -0.00081 0.00133 D22 -3.13921 -0.00001 0.00047 -0.00110 -0.00063 -3.13984 D23 -3.14128 0.00001 0.00071 -0.00037 0.00034 -3.14094 D24 0.00040 0.00000 -0.00007 0.00001 -0.00006 0.00034 D25 0.00007 0.00000 0.00024 -0.00007 0.00016 0.00023 D26 -3.14143 -0.00001 -0.00055 0.00031 -0.00024 3.14152 D27 -2.11255 0.00001 -0.00127 0.00142 0.00015 -2.11239 D28 -0.00455 0.00000 -0.00133 0.00144 0.00011 -0.00445 D29 2.10304 0.00001 -0.00125 0.00135 0.00009 2.10313 D30 1.02896 0.00002 -0.00051 0.00105 0.00054 1.02950 D31 3.13695 0.00001 -0.00057 0.00107 0.00050 3.13745 D32 -1.03864 0.00002 -0.00049 0.00097 0.00049 -1.03815 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.064502 0.001800 NO RMS Displacement 0.012396 0.001200 NO Predicted change in Energy=-2.278241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006671 0.005332 0.062177 2 6 0 0.086528 0.013699 1.560871 3 6 0 1.191871 -0.015763 2.334181 4 6 0 2.568469 -0.061358 1.877173 5 6 0 3.678360 -0.095550 2.657564 6 6 0 3.739852 -0.096377 4.106946 7 6 0 4.890951 -0.130863 4.803806 8 6 0 4.996806 -0.133808 6.298670 9 1 0 5.577657 0.726567 6.659702 10 1 0 4.010415 -0.099558 6.773488 11 1 0 5.516709 -1.032069 6.660539 12 1 0 5.832747 -0.159554 4.252679 13 1 0 2.801746 -0.067870 4.660079 14 1 0 4.644005 -0.126575 2.152781 15 1 0 2.726605 -0.068196 0.801234 16 1 0 1.036567 -0.003568 3.411224 17 1 0 -0.876354 0.047436 2.070526 18 1 0 -0.525724 0.894185 -0.303799 19 1 0 0.986487 -0.019376 -0.421190 20 1 0 -0.563622 -0.864789 -0.291755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500843 0.000000 3 C 2.562644 1.349318 0.000000 4 C 3.140297 2.503140 1.451192 0.000000 5 C 4.497500 3.757117 2.508699 1.357216 0.000000 6 C 5.505191 4.454367 3.105060 2.518978 1.450686 7 C 6.808654 5.798275 4.449212 3.736834 2.465355 8 C 7.988407 6.824905 5.496238 5.044968 3.872650 9 H 8.665067 7.527201 6.204539 5.705139 4.505587 10 H 7.815539 6.525418 5.259150 5.104367 4.129299 11 H 8.658816 7.522440 6.201167 5.702191 4.503377 12 H 7.178486 6.347825 5.023847 4.038339 2.681394 13 H 5.381310 4.121183 2.829172 2.792673 2.186157 14 H 5.088505 4.597894 3.458672 2.094770 1.090063 15 H 2.819513 2.748411 2.169812 1.087520 2.086276 16 H 3.503838 2.080067 1.088251 2.168727 2.748734 17 H 2.194304 1.089967 2.085920 3.451960 4.594614 18 H 1.098837 2.151070 3.276748 3.904323 5.236752 19 H 1.092838 2.177059 2.763018 2.790503 4.090319 20 H 1.098915 2.150967 3.270801 3.893552 5.223469 6 7 8 9 10 6 C 0.000000 7 C 1.346043 0.000000 8 C 2.526854 1.498610 0.000000 9 H 3.251358 2.156641 1.099080 0.000000 10 H 2.680235 2.157770 1.095259 1.775297 0.000000 11 H 3.248628 2.156666 1.099146 1.759693 1.775178 12 H 2.098914 1.091579 2.210325 2.577603 3.111104 13 H 1.089409 2.095090 2.740003 3.512165 2.434827 14 H 2.153408 2.662505 4.160879 4.681014 4.664022 15 H 3.457628 4.550703 5.948102 6.563672 6.108761 16 H 2.792918 4.100215 4.902836 5.630915 4.489744 17 H 5.047479 6.384701 7.239065 7.948334 6.783802 18 H 6.215386 7.515232 8.668777 9.261193 8.464755 19 H 5.300091 6.523637 7.826383 8.471972 7.804740 20 H 6.201525 7.500383 8.653693 9.411189 8.451334 11 12 13 14 15 11 H 0.000000 12 H 2.580495 0.000000 13 H 3.507498 3.059632 0.000000 14 H 4.679895 2.413249 3.111898 0.000000 15 H 6.560883 4.644237 3.859576 2.346595 0.000000 16 H 5.629168 4.871932 2.163245 3.822620 3.110057 17 H 7.943853 7.058093 4.499722 5.523713 3.821752 18 H 9.419313 7.893163 6.052908 5.814020 3.567201 19 H 8.467547 6.734311 5.396000 4.473729 2.127138 20 H 9.237576 7.877993 6.039987 5.800008 3.557356 16 17 18 19 20 16 H 0.000000 17 H 2.336523 0.000000 18 H 4.128936 2.545062 0.000000 19 H 3.832774 3.111798 1.770638 0.000000 20 H 4.124847 2.551534 1.759423 1.770400 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.922955 0.151726 -0.005861 2 6 0 -2.794218 -0.837427 0.001767 3 6 0 -1.468645 -0.585422 0.005045 4 6 0 -0.834495 0.719877 0.003279 5 6 0 0.499417 0.970306 0.001956 6 6 0 1.580214 0.002649 -0.000071 7 6 0 2.883069 0.340882 -0.000226 8 6 0 4.027432 -0.626722 -0.003088 9 1 0 4.673874 -0.483473 0.874163 10 1 0 3.678521 -1.664916 -0.000561 11 1 0 4.667434 -0.485865 -0.885516 12 1 0 3.146110 1.400292 0.001579 13 1 0 1.321189 -1.055517 -0.001950 14 1 0 0.812330 2.014492 0.002072 15 1 0 -1.494482 1.584236 0.003675 16 1 0 -0.805999 -1.448652 0.010089 17 1 0 -3.101770 -1.883100 0.004438 18 1 0 -4.574424 0.005019 0.866782 19 1 0 -3.584946 1.190956 0.000962 20 1 0 -4.556750 0.011310 -0.892541 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4789707 0.6473441 0.6059289 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.0476007932 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000980 0.000071 0.000013 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.033309663 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 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 -0.000064408 -0.000009969 -0.000021247 2 6 0.000035664 0.000041034 0.000095143 3 6 0.000020935 0.000004785 0.000014822 4 6 -0.000139417 0.000030352 -0.000067713 5 6 0.000086220 0.000004535 0.000028969 6 6 -0.000079049 0.000023302 -0.000002772 7 6 0.000035575 -0.000006325 0.000026361 8 6 0.000006817 -0.000008183 -0.000008885 9 1 -0.000009716 0.000010109 0.000002215 10 1 -0.000004296 -0.000004834 0.000003884 11 1 0.000006995 0.000009698 -0.000008215 12 1 -0.000005541 -0.000018896 -0.000002307 13 1 0.000033432 0.000006276 -0.000000742 14 1 -0.000016807 -0.000007772 0.000013862 15 1 -0.000030741 -0.000020032 -0.000056571 16 1 -0.000029900 -0.000023059 -0.000009816 17 1 0.000011879 -0.000030636 0.000027334 18 1 0.000043718 -0.000004179 0.000002284 19 1 0.000089503 -0.000005455 -0.000019290 20 1 0.000009138 0.000009250 -0.000017317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139417 RMS 0.000036716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221450 RMS 0.000049954 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.04D-06 DEPred=-2.28D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 1.4270D+00 2.4826D-01 Trust test= 8.97D-01 RLast= 8.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00719 0.00925 0.01231 0.01615 Eigenvalues --- 0.01672 0.01966 0.01993 0.02021 0.02188 Eigenvalues --- 0.02806 0.02822 0.03011 0.06957 0.07089 Eigenvalues --- 0.07216 0.07327 0.15160 0.15982 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16031 0.16088 0.16163 0.16258 0.19552 Eigenvalues --- 0.21990 0.22029 0.22103 0.22450 0.24484 Eigenvalues --- 0.32334 0.32891 0.33626 0.33789 0.33812 Eigenvalues --- 0.34007 0.34192 0.34499 0.34582 0.34684 Eigenvalues --- 0.34723 0.34789 0.34961 0.35239 0.36215 Eigenvalues --- 0.36933 0.55522 0.56417 0.58389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.66311707D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17464 0.05254 -0.49738 0.18365 0.31784 RFO-DIIS coefs: -0.23130 Iteration 1 RMS(Cart)= 0.00516270 RMS(Int)= 0.00001408 Iteration 2 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83618 0.00005 0.00033 -0.00013 0.00020 2.83638 R2 2.07650 -0.00003 -0.00001 -0.00000 -0.00002 2.07648 R3 2.06516 0.00009 0.00003 0.00022 0.00025 2.06541 R4 2.07665 -0.00001 -0.00016 0.00004 -0.00012 2.07653 R5 2.54984 -0.00014 0.00021 -0.00039 -0.00018 2.54966 R6 2.05974 0.00000 -0.00007 0.00005 -0.00002 2.05972 R7 2.74236 -0.00009 -0.00009 -0.00019 -0.00028 2.74207 R8 2.05650 -0.00001 -0.00018 0.00014 -0.00003 2.05646 R9 2.56477 0.00007 0.00025 -0.00003 0.00022 2.56499 R10 2.05511 0.00005 -0.00015 0.00027 0.00012 2.05524 R11 2.74140 0.00001 -0.00018 0.00017 -0.00001 2.74139 R12 2.05992 -0.00002 -0.00014 0.00006 -0.00008 2.05984 R13 2.54365 0.00003 0.00002 0.00006 0.00008 2.54373 R14 2.05868 -0.00003 -0.00014 0.00005 -0.00009 2.05859 R15 2.83196 -0.00001 0.00012 -0.00010 0.00002 2.83199 R16 2.06278 -0.00000 -0.00001 -0.00001 -0.00002 2.06276 R17 2.07696 0.00000 0.00002 0.00000 0.00002 2.07698 R18 2.06974 0.00001 -0.00000 0.00001 0.00001 2.06975 R19 2.07709 -0.00001 -0.00006 0.00002 -0.00004 2.07704 A1 1.93248 0.00001 0.00036 -0.00019 0.00017 1.93265 A2 1.97588 -0.00005 -0.00025 -0.00019 -0.00044 1.97543 A3 1.93226 0.00004 0.00004 0.00022 0.00026 1.93251 A4 1.88113 -0.00000 -0.00025 -0.00004 -0.00029 1.88084 A5 1.85644 0.00000 0.00024 0.00003 0.00026 1.85671 A6 1.88066 -0.00000 -0.00012 0.00019 0.00007 1.88074 A7 2.23414 -0.00020 -0.00033 -0.00059 -0.00091 2.23323 A8 2.00434 0.00013 0.00029 0.00040 0.00069 2.00503 A9 2.04471 0.00007 0.00003 0.00018 0.00022 2.04493 A10 2.21090 -0.00022 -0.00027 -0.00067 -0.00094 2.20996 A11 2.03763 0.00008 -0.00002 0.00023 0.00021 2.03783 A12 2.03465 0.00014 0.00029 0.00044 0.00074 2.03539 A13 2.20862 0.00002 -0.00002 0.00020 0.00018 2.20880 A14 2.03722 -0.00005 0.00008 -0.00039 -0.00031 2.03692 A15 2.03734 0.00003 -0.00006 0.00019 0.00013 2.03747 A16 2.22579 0.00002 -0.00059 0.00057 -0.00002 2.22577 A17 2.04753 -0.00000 -0.00001 -0.00006 -0.00007 2.04746 A18 2.00986 -0.00001 0.00060 -0.00052 0.00009 2.00995 A19 2.15737 -0.00004 0.00003 -0.00009 -0.00007 2.15730 A20 2.06095 0.00003 -0.00001 0.00014 0.00013 2.06108 A21 2.06486 0.00000 -0.00001 -0.00005 -0.00006 2.06480 A22 2.18569 0.00001 -0.00021 0.00019 -0.00002 2.18567 A23 2.06817 -0.00001 0.00015 -0.00015 -0.00001 2.06816 A24 2.02933 -0.00000 0.00007 -0.00004 0.00003 2.02935 A25 1.94277 -0.00000 0.00004 -0.00005 -0.00001 1.94276 A26 1.94847 0.00000 -0.00016 0.00013 -0.00003 1.94844 A27 1.94273 -0.00001 -0.00009 0.00007 -0.00002 1.94271 A28 1.88501 -0.00000 0.00002 -0.00007 -0.00006 1.88496 A29 1.85628 0.00000 0.00006 -0.00003 0.00003 1.85631 A30 1.88475 0.00000 0.00014 -0.00005 0.00010 1.88484 D1 -2.12456 0.00003 0.00838 0.00008 0.00846 -2.11609 D2 1.01758 0.00003 0.00796 0.00017 0.00814 1.02571 D3 -0.00986 0.00000 0.00814 -0.00025 0.00790 -0.00196 D4 3.13227 0.00001 0.00773 -0.00016 0.00757 3.13984 D5 2.10406 -0.00000 0.00784 0.00002 0.00787 2.11193 D6 -1.03699 0.00000 0.00743 0.00012 0.00754 -1.02945 D7 0.00123 -0.00001 -0.00013 -0.00070 -0.00083 0.00039 D8 -3.14101 -0.00000 -0.00031 -0.00001 -0.00032 -3.14132 D9 -3.14092 -0.00001 0.00030 -0.00080 -0.00050 -3.14142 D10 0.00003 -0.00001 0.00012 -0.00010 0.00002 0.00005 D11 -3.13735 -0.00002 -0.00452 0.00062 -0.00390 -3.14125 D12 0.00495 -0.00003 -0.00474 0.00030 -0.00445 0.00051 D13 0.00489 -0.00002 -0.00434 -0.00008 -0.00442 0.00047 D14 -3.13600 -0.00003 -0.00456 -0.00040 -0.00496 -3.14096 D15 0.00180 -0.00002 -0.00095 -0.00044 -0.00139 0.00042 D16 -3.14018 -0.00002 -0.00060 -0.00050 -0.00110 -3.14128 D17 -3.14050 -0.00001 -0.00072 -0.00012 -0.00084 -3.14134 D18 0.00071 -0.00001 -0.00038 -0.00018 -0.00056 0.00015 D19 -3.14065 -0.00000 -0.00066 -0.00016 -0.00082 -3.14147 D20 0.00137 -0.00001 -0.00089 -0.00020 -0.00109 0.00028 D21 0.00133 -0.00001 -0.00100 -0.00010 -0.00110 0.00023 D22 -3.13984 -0.00001 -0.00123 -0.00014 -0.00137 -3.14121 D23 -3.14094 -0.00001 -0.00027 -0.00004 -0.00031 -3.14125 D24 0.00034 -0.00000 -0.00001 -0.00020 -0.00021 0.00013 D25 0.00023 -0.00000 -0.00004 0.00000 -0.00004 0.00019 D26 3.14152 -0.00000 0.00022 -0.00016 0.00006 3.14157 D27 -2.11239 0.00001 0.00185 0.00064 0.00249 -2.10990 D28 -0.00445 0.00001 0.00179 0.00060 0.00239 -0.00205 D29 2.10313 0.00001 0.00181 0.00067 0.00248 2.10561 D30 1.02950 0.00001 0.00159 0.00081 0.00240 1.03190 D31 3.13745 0.00001 0.00153 0.00076 0.00229 3.13975 D32 -1.03815 0.00001 0.00155 0.00083 0.00238 -1.03577 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.018270 0.001800 NO RMS Displacement 0.005163 0.001200 NO Predicted change in Energy=-6.562696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008375 0.008970 0.062240 2 6 0 0.085699 0.011047 1.561194 3 6 0 1.190379 -0.021053 2.335182 4 6 0 2.566758 -0.064842 1.877811 5 6 0 3.677165 -0.097479 2.657740 6 6 0 3.739374 -0.096495 4.107084 7 6 0 4.890893 -0.130423 4.803360 8 6 0 4.997576 -0.131133 6.298180 9 1 0 5.576869 0.730930 6.657723 10 1 0 4.011363 -0.098160 6.773465 11 1 0 5.519496 -1.027835 6.660947 12 1 0 5.832350 -0.160271 4.251738 13 1 0 2.801673 -0.066775 4.660740 14 1 0 4.642503 -0.128322 2.152451 15 1 0 2.724242 -0.072092 0.801712 16 1 0 1.034462 -0.013236 3.412159 17 1 0 -0.877692 0.042371 2.070017 18 1 0 -0.516361 0.903290 -0.301447 19 1 0 0.989154 -0.021052 -0.419170 20 1 0 -0.567531 -0.855496 -0.296234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500949 0.000000 3 C 2.562089 1.349224 0.000000 4 C 3.138004 2.502331 1.451043 0.000000 5 C 4.495328 3.756703 2.508782 1.357335 0.000000 6 C 5.503839 4.454488 3.105271 2.519065 1.450679 7 C 6.807102 5.798409 4.449457 3.736943 2.465341 8 C 7.987409 6.825378 5.496565 5.045090 3.872651 9 H 8.661971 7.526340 6.204122 5.704523 4.504998 10 H 7.815109 6.526142 5.259491 5.104451 4.129271 11 H 8.659697 7.524155 6.202186 5.703017 4.503933 12 H 7.176295 6.347627 5.023988 4.038406 2.681342 13 H 5.380934 4.121863 2.829589 2.792827 2.186193 14 H 5.085565 4.597116 3.458621 2.094797 1.090021 15 H 2.815905 2.746932 2.169532 1.087585 2.086515 16 H 3.503613 2.080099 1.088233 2.169060 2.749568 17 H 2.194857 1.089956 2.085966 3.451474 4.594747 18 H 1.098828 2.151280 3.274016 3.897700 5.229148 19 H 1.092970 2.176948 2.761693 2.786911 4.086394 20 H 1.098851 2.151196 3.272750 3.895558 5.226662 6 7 8 9 10 6 C 0.000000 7 C 1.346086 0.000000 8 C 2.526890 1.498622 0.000000 9 H 3.250658 2.156653 1.099093 0.000000 10 H 2.680218 2.157759 1.095262 1.775273 0.000000 11 H 3.249376 2.156645 1.099124 1.759703 1.775225 12 H 2.098937 1.091567 2.210345 2.578425 3.111102 13 H 1.089359 2.095050 2.739954 3.510839 2.434737 14 H 2.153427 2.662522 4.160908 4.680687 4.664013 15 H 3.457828 4.550930 5.948336 6.563169 6.108943 16 H 2.793994 4.101370 4.904008 5.632134 4.490827 17 H 5.048389 6.385734 7.240597 7.948744 6.785649 18 H 6.208542 7.507730 8.661906 9.251335 8.459170 19 H 5.296827 6.519996 7.823194 8.467291 7.802159 20 H 6.206023 7.505064 8.659181 9.414240 8.456977 11 12 13 14 15 11 H 0.000000 12 H 2.579696 0.000000 13 H 3.508708 3.059580 0.000000 14 H 4.680254 2.413247 3.111906 0.000000 15 H 6.561823 4.644436 3.859808 2.346782 0.000000 16 H 5.630237 4.873011 2.164452 3.823359 3.110185 17 H 7.946446 7.058728 4.501276 5.523449 3.820422 18 H 9.414656 7.884718 6.047617 5.805146 3.559471 19 H 8.465558 6.730030 5.393774 4.468971 2.122189 20 H 9.245754 7.881995 6.045263 5.802524 3.557383 16 17 18 19 20 16 H 0.000000 17 H 2.336830 0.000000 18 H 4.127462 2.548643 0.000000 19 H 3.831605 3.112103 1.770549 0.000000 20 H 4.126495 2.549806 1.759539 1.770502 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.921693 0.153236 -0.000842 2 6 0 -2.794449 -0.837807 0.000368 3 6 0 -1.468790 -0.586740 0.000677 4 6 0 -0.835037 0.718588 0.000351 5 6 0 0.498883 0.969619 0.000286 6 6 0 1.580079 0.002414 0.000047 7 6 0 2.882811 0.341291 0.000141 8 6 0 4.027636 -0.625789 -0.000519 9 1 0 4.672073 -0.482526 0.878220 10 1 0 3.679167 -1.664137 0.000991 11 1 0 4.669485 -0.484333 -0.881481 12 1 0 3.145325 1.400821 0.000539 13 1 0 1.321643 -1.055845 -0.000369 14 1 0 0.811258 2.013921 0.000326 15 1 0 -1.495551 1.582627 0.000295 16 1 0 -0.806565 -1.450284 0.001347 17 1 0 -3.102945 -1.883194 0.000862 18 1 0 -4.566118 0.010465 0.877655 19 1 0 -3.581461 1.191901 0.000443 20 1 0 -4.562953 0.011708 -0.881881 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4819965 0.6474516 0.6060369 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.0646901588 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000092 -0.000020 -0.000007 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -312.033310707 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0103 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 0.000003342 -0.000007122 -0.000005015 2 6 -0.000026761 0.000002945 -0.000016061 3 6 0.000010717 0.000000661 0.000033884 4 6 0.000073898 0.000002865 0.000014607 5 6 -0.000044161 0.000000890 -0.000038605 6 6 -0.000004136 0.000004128 -0.000002062 7 6 -0.000003832 -0.000004671 0.000016124 8 6 0.000001390 -0.000003108 -0.000023744 9 1 -0.000003515 0.000006142 0.000002436 10 1 -0.000001007 -0.000002511 0.000006126 11 1 0.000003010 0.000003791 -0.000001442 12 1 0.000000900 -0.000006528 -0.000003981 13 1 -0.000005356 0.000003445 0.000003601 14 1 0.000010606 -0.000002250 0.000009182 15 1 0.000007298 -0.000000811 0.000020992 16 1 0.000007953 0.000001201 0.000005087 17 1 -0.000003242 -0.000006155 -0.000007797 18 1 0.000001137 0.000001556 -0.000002527 19 1 -0.000023989 0.000001274 -0.000001204 20 1 -0.000004251 0.000004256 -0.000009601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073898 RMS 0.000015395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068363 RMS 0.000016024 Search for a local minimum. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.04D-06 DEPred=-6.56D-07 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.4270D+00 6.7372D-02 Trust test= 1.59D+00 RLast= 2.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00460 0.00879 0.01229 0.01615 Eigenvalues --- 0.01671 0.01953 0.01977 0.02022 0.02118 Eigenvalues --- 0.02752 0.02807 0.02907 0.06947 0.07090 Eigenvalues --- 0.07217 0.07351 0.14680 0.15971 0.15992 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16016 0.16095 0.16205 0.16260 0.19316 Eigenvalues --- 0.21968 0.22006 0.22102 0.22419 0.27278 Eigenvalues --- 0.32325 0.32852 0.33630 0.33789 0.33805 Eigenvalues --- 0.34007 0.34190 0.34500 0.34577 0.34691 Eigenvalues --- 0.34786 0.34928 0.35037 0.35139 0.36609 Eigenvalues --- 0.37167 0.55690 0.57930 0.58971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.14330699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23546 -0.15309 -0.14407 0.05532 0.01894 RFO-DIIS coefs: -0.08793 0.07537 Iteration 1 RMS(Cart)= 0.00140905 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83638 0.00002 -0.00003 0.00013 0.00010 2.83649 R2 2.07648 0.00000 0.00003 -0.00001 0.00002 2.07650 R3 2.06541 -0.00002 0.00003 -0.00006 -0.00003 2.06539 R4 2.07653 0.00000 -0.00003 0.00000 -0.00003 2.07650 R5 2.54966 0.00007 -0.00001 0.00011 0.00010 2.54977 R6 2.05972 -0.00000 0.00000 -0.00001 -0.00001 2.05971 R7 2.74207 0.00003 -0.00008 0.00015 0.00007 2.74214 R8 2.05646 0.00000 -0.00001 0.00002 0.00001 2.05647 R9 2.56499 -0.00006 0.00008 -0.00017 -0.00008 2.56491 R10 2.05524 -0.00002 0.00002 -0.00006 -0.00004 2.05520 R11 2.74139 -0.00000 0.00002 -0.00003 -0.00001 2.74137 R12 2.05984 0.00001 -0.00002 0.00003 0.00001 2.05985 R13 2.54373 -0.00000 0.00006 -0.00006 0.00000 2.54374 R14 2.05859 0.00001 -0.00003 0.00004 0.00001 2.05860 R15 2.83199 -0.00002 0.00001 -0.00006 -0.00006 2.83193 R16 2.06276 0.00000 -0.00001 0.00002 0.00001 2.06277 R17 2.07698 0.00000 0.00001 0.00000 0.00002 2.07700 R18 2.06975 0.00000 -0.00000 0.00001 0.00001 2.06976 R19 2.07704 -0.00000 -0.00001 -0.00000 -0.00001 2.07703 A1 1.93265 -0.00000 -0.00004 0.00004 0.00001 1.93266 A2 1.97543 0.00002 -0.00002 0.00005 0.00004 1.97547 A3 1.93251 0.00001 0.00001 0.00010 0.00011 1.93262 A4 1.88084 -0.00001 -0.00005 -0.00008 -0.00013 1.88071 A5 1.85671 -0.00001 0.00003 -0.00006 -0.00003 1.85668 A6 1.88074 -0.00001 0.00006 -0.00007 -0.00001 1.88073 A7 2.23323 0.00005 -0.00007 0.00016 0.00009 2.23332 A8 2.00503 -0.00003 0.00002 -0.00008 -0.00006 2.00497 A9 2.04493 -0.00002 0.00005 -0.00008 -0.00003 2.04490 A10 2.20996 0.00005 -0.00011 0.00018 0.00007 2.21003 A11 2.03783 -0.00001 -0.00006 0.00005 -0.00001 2.03782 A12 2.03539 -0.00003 0.00017 -0.00023 -0.00007 2.03533 A13 2.20880 -0.00002 -0.00004 -0.00003 -0.00007 2.20873 A14 2.03692 0.00002 -0.00002 0.00009 0.00007 2.03698 A15 2.03747 -0.00000 0.00005 -0.00005 0.00000 2.03747 A16 2.22577 -0.00001 0.00000 -0.00003 -0.00003 2.22574 A17 2.04746 0.00002 0.00004 0.00006 0.00010 2.04757 A18 2.00995 -0.00001 -0.00004 -0.00003 -0.00007 2.00988 A19 2.15730 -0.00002 -0.00014 0.00002 -0.00011 2.15719 A20 2.06108 0.00001 0.00014 -0.00007 0.00007 2.06115 A21 2.06480 0.00001 -0.00001 0.00005 0.00004 2.06485 A22 2.18567 0.00001 0.00007 -0.00001 0.00006 2.18574 A23 2.06816 -0.00001 -0.00006 0.00001 -0.00006 2.06810 A24 2.02935 -0.00000 -0.00001 0.00000 -0.00001 2.02935 A25 1.94276 -0.00000 0.00004 -0.00005 -0.00002 1.94274 A26 1.94844 0.00001 0.00001 0.00005 0.00005 1.94849 A27 1.94271 -0.00000 -0.00002 0.00001 -0.00001 1.94270 A28 1.88496 -0.00000 -0.00004 -0.00001 -0.00004 1.88492 A29 1.85631 0.00000 -0.00000 0.00000 -0.00000 1.85630 A30 1.88484 -0.00000 0.00001 0.00000 0.00001 1.88485 D1 -2.11609 0.00000 0.00324 0.00001 0.00325 -2.11284 D2 1.02571 0.00000 0.00303 0.00002 0.00304 1.02876 D3 -0.00196 -0.00000 0.00314 -0.00003 0.00311 0.00115 D4 3.13984 -0.00000 0.00293 -0.00002 0.00291 -3.14044 D5 2.11193 0.00001 0.00321 -0.00001 0.00321 2.11514 D6 -1.02945 0.00001 0.00300 -0.00000 0.00300 -1.02644 D7 0.00039 -0.00000 -0.00044 0.00008 -0.00037 0.00003 D8 -3.14132 -0.00000 -0.00013 -0.00013 -0.00026 -3.14158 D9 -3.14142 -0.00000 -0.00023 0.00007 -0.00016 -3.14157 D10 0.00005 -0.00000 0.00008 -0.00013 -0.00005 0.00000 D11 -3.14125 -0.00000 -0.00068 0.00010 -0.00058 3.14136 D12 0.00051 -0.00000 -0.00082 0.00005 -0.00078 -0.00027 D13 0.00047 -0.00000 -0.00099 0.00031 -0.00069 -0.00022 D14 -3.14096 -0.00000 -0.00113 0.00025 -0.00088 3.14134 D15 0.00042 -0.00001 -0.00056 0.00011 -0.00045 -0.00004 D16 -3.14128 -0.00001 -0.00039 0.00004 -0.00036 3.14155 D17 -3.14134 -0.00000 -0.00042 0.00017 -0.00025 -3.14159 D18 0.00015 -0.00000 -0.00025 0.00009 -0.00016 -0.00001 D19 -3.14147 0.00000 -0.00012 -0.00001 -0.00013 3.14159 D20 0.00028 -0.00000 -0.00025 -0.00008 -0.00032 -0.00005 D21 0.00023 -0.00000 -0.00028 0.00006 -0.00022 0.00001 D22 -3.14121 -0.00000 -0.00041 -0.00001 -0.00042 3.14156 D23 -3.14125 -0.00000 -0.00016 -0.00008 -0.00024 -3.14149 D24 0.00013 -0.00000 -0.00005 -0.00006 -0.00011 0.00002 D25 0.00019 -0.00000 -0.00003 -0.00002 -0.00005 0.00015 D26 3.14157 0.00000 0.00008 0.00000 0.00008 -3.14153 D27 -2.10990 0.00001 0.00071 0.00032 0.00103 -2.10887 D28 -0.00205 0.00000 0.00070 0.00030 0.00101 -0.00105 D29 2.10561 0.00001 0.00071 0.00034 0.00105 2.10666 D30 1.03190 0.00000 0.00061 0.00030 0.00091 1.03281 D31 3.13975 0.00000 0.00060 0.00028 0.00088 3.14063 D32 -1.03577 0.00000 0.00060 0.00033 0.00093 -1.03485 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005124 0.001800 NO RMS Displacement 0.001409 0.001200 NO Predicted change in Energy=-5.061527D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008226 0.009694 0.062184 2 6 0 0.085724 0.010245 1.561185 3 6 0 1.190483 -0.022232 2.335142 4 6 0 2.566922 -0.065445 1.877780 5 6 0 3.677233 -0.097827 2.657779 6 6 0 3.739280 -0.096568 4.107124 7 6 0 4.890799 -0.130401 4.803406 8 6 0 4.997585 -0.130541 6.298188 9 1 0 5.576157 0.732154 6.657401 10 1 0 4.011397 -0.098250 6.773586 11 1 0 5.520327 -1.026660 6.661191 12 1 0 5.832224 -0.160492 4.251734 13 1 0 2.801558 -0.066527 4.660738 14 1 0 4.642673 -0.128578 2.152670 15 1 0 2.724495 -0.072633 0.801717 16 1 0 1.034590 -0.015340 3.412134 17 1 0 -0.877641 0.040873 2.070092 18 1 0 -0.513996 0.905832 -0.300674 19 1 0 0.988835 -0.022574 -0.419394 20 1 0 -0.570127 -0.852785 -0.297089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501004 0.000000 3 C 2.562243 1.349280 0.000000 4 C 3.138306 2.502460 1.451079 0.000000 5 C 4.495586 3.756745 2.508732 1.357291 0.000000 6 C 5.503962 4.454400 3.105127 2.519001 1.450673 7 C 6.807227 5.798320 4.449311 3.736831 2.465262 8 C 7.987560 6.825349 5.496498 5.045033 3.872593 9 H 8.661449 7.525784 6.203641 5.704072 4.504637 10 H 7.815367 6.526240 5.259575 5.104557 4.129350 11 H 8.660496 7.524635 6.202509 5.703293 4.504113 12 H 7.176367 6.347477 5.023763 4.038178 2.681157 13 H 5.381005 4.121756 2.829474 2.792831 2.186237 14 H 5.085996 4.597272 3.458645 2.094826 1.090025 15 H 2.816346 2.747139 2.169591 1.087563 2.086459 16 H 3.503743 2.080147 1.088238 2.169053 2.749440 17 H 2.194864 1.089952 2.085994 3.451565 4.594724 18 H 1.098837 2.151339 3.273236 3.896293 5.227445 19 H 1.092956 2.177012 2.761906 2.787329 4.086825 20 H 1.098835 2.151312 3.273867 3.897568 5.228888 6 7 8 9 10 6 C 0.000000 7 C 1.346087 0.000000 8 C 2.526905 1.498592 0.000000 9 H 3.250355 2.156621 1.099101 0.000000 10 H 2.680312 2.157775 1.095268 1.775259 0.000000 11 H 3.249686 2.156607 1.099118 1.759705 1.775232 12 H 2.098907 1.091571 2.210315 2.578686 3.111113 13 H 1.089364 2.095080 2.740050 3.510406 2.434922 14 H 2.153377 2.662324 4.160683 4.680262 4.663936 15 H 3.457756 4.550794 5.948234 6.562675 6.109010 16 H 2.793735 4.101125 4.903867 5.631726 4.490837 17 H 5.048202 6.385549 7.240473 7.948130 6.785639 18 H 6.206758 7.505812 8.660056 9.248510 8.457690 19 H 5.297148 6.520321 7.823531 8.467240 7.802600 20 H 6.208055 7.507236 8.661335 9.415613 8.458968 11 12 13 14 15 11 H 0.000000 12 H 2.579343 0.000000 13 H 3.509326 3.059583 0.000000 14 H 4.680127 2.412907 3.111906 0.000000 15 H 6.562033 4.644170 3.859795 2.346831 0.000000 16 H 5.630362 4.872708 2.164211 3.823263 3.110199 17 H 7.946811 7.058498 4.501054 5.523531 3.820607 18 H 9.413561 7.882637 6.045989 5.803459 3.558157 19 H 8.466243 6.730295 5.394037 4.469595 2.122765 20 H 9.248866 7.884235 6.047025 5.805091 3.559571 16 17 18 19 20 16 H 0.000000 17 H 2.336849 0.000000 18 H 4.126938 2.549691 0.000000 19 H 3.831807 3.112121 1.770461 0.000000 20 H 4.127319 2.548869 1.759515 1.770472 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.921857 0.153120 0.000207 2 6 0 -2.794420 -0.837788 -0.000030 3 6 0 -1.468723 -0.586625 -0.000201 4 6 0 -0.834941 0.718730 -0.000159 5 6 0 0.498955 0.969646 -0.000079 6 6 0 1.580039 0.002326 0.000024 7 6 0 2.882771 0.341205 0.000097 8 6 0 4.027635 -0.625781 0.000078 9 1 0 4.671367 -0.482695 0.879373 10 1 0 3.679287 -1.664176 0.001065 11 1 0 4.670167 -0.484029 -0.880331 12 1 0 3.145225 1.400755 0.000095 13 1 0 1.321559 -1.055928 0.000085 14 1 0 0.811521 2.013896 -0.000101 15 1 0 -1.495376 1.582802 -0.000232 16 1 0 -0.806446 -1.450136 -0.000375 17 1 0 -3.102817 -1.883200 -0.000075 18 1 0 -4.563922 0.011640 0.880649 19 1 0 -3.581826 1.191836 -0.000916 20 1 0 -4.565483 0.010228 -0.878865 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4820472 0.6474432 0.6060297 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.0628323192 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000047 -0.000006 -0.000000 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -312.033310768 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0103 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 0.000013571 -0.000003536 0.000014625 2 6 0.000014587 -0.000006657 -0.000012322 3 6 -0.000018288 0.000002070 -0.000011028 4 6 0.000018425 -0.000004775 0.000002763 5 6 -0.000016965 -0.000001236 -0.000010689 6 6 0.000007551 0.000005941 0.000007682 7 6 -0.000006370 -0.000000700 0.000003752 8 6 0.000000630 -0.000004251 -0.000005849 9 1 -0.000001520 0.000003251 0.000001876 10 1 0.000000470 -0.000001163 0.000001200 11 1 0.000001851 0.000002483 0.000001128 12 1 0.000000632 -0.000003810 -0.000000745 13 1 -0.000000445 -0.000001145 0.000000753 14 1 0.000003684 0.000000399 0.000002779 15 1 0.000000855 0.000002832 0.000002503 16 1 0.000002919 0.000001788 -0.000001112 17 1 -0.000003793 0.000003288 -0.000004290 18 1 -0.000007958 0.000004298 0.000001685 19 1 -0.000006857 0.000001741 0.000001884 20 1 -0.000002977 -0.000000818 0.000003407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018425 RMS 0.000006599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022029 RMS 0.000005654 Search for a local minimum. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -6.03D-08 DEPred=-5.06D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.14D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00382 0.00892 0.01227 0.01613 Eigenvalues --- 0.01672 0.01956 0.01975 0.02024 0.02124 Eigenvalues --- 0.02719 0.02804 0.02905 0.06935 0.07090 Eigenvalues --- 0.07216 0.07360 0.14335 0.15894 0.15986 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16024 0.16186 0.16196 0.16305 0.19130 Eigenvalues --- 0.21996 0.22030 0.22092 0.22477 0.26708 Eigenvalues --- 0.32285 0.33440 0.33758 0.33796 0.33838 Eigenvalues --- 0.34007 0.34199 0.34520 0.34587 0.34704 Eigenvalues --- 0.34794 0.34892 0.34989 0.35099 0.36604 Eigenvalues --- 0.37025 0.55664 0.57790 0.60326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.27755833D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.48475 0.61500 -0.09975 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038734 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83649 -0.00002 -0.00003 -0.00002 -0.00005 2.83643 R2 2.07650 0.00001 -0.00001 0.00002 0.00001 2.07651 R3 2.06539 -0.00001 0.00004 -0.00005 -0.00002 2.06537 R4 2.07650 0.00000 0.00000 0.00001 0.00001 2.07651 R5 2.54977 -0.00001 -0.00007 0.00006 -0.00001 2.54976 R6 2.05971 0.00000 0.00000 0.00000 0.00001 2.05972 R7 2.74214 0.00001 -0.00006 0.00007 0.00001 2.74215 R8 2.05647 -0.00000 -0.00001 0.00001 -0.00000 2.05647 R9 2.56491 -0.00001 0.00007 -0.00008 -0.00001 2.56490 R10 2.05520 -0.00000 0.00003 -0.00004 -0.00001 2.05519 R11 2.74137 0.00001 0.00000 0.00001 0.00002 2.74139 R12 2.05985 0.00000 -0.00001 0.00001 0.00000 2.05985 R13 2.54374 -0.00000 0.00001 -0.00001 0.00000 2.54374 R14 2.05860 0.00000 -0.00001 0.00001 -0.00000 2.05860 R15 2.83193 -0.00000 0.00003 -0.00004 -0.00001 2.83192 R16 2.06277 0.00000 -0.00001 0.00001 0.00000 2.06277 R17 2.07700 0.00000 -0.00001 0.00001 0.00001 2.07701 R18 2.06976 -0.00000 -0.00001 0.00001 0.00000 2.06976 R19 2.07703 -0.00000 0.00000 -0.00000 -0.00000 2.07703 A1 1.93266 -0.00001 0.00001 -0.00007 -0.00006 1.93260 A2 1.97547 0.00001 -0.00006 0.00011 0.00005 1.97552 A3 1.93262 -0.00001 -0.00003 0.00001 -0.00002 1.93261 A4 1.88071 0.00000 0.00004 -0.00001 0.00003 1.88073 A5 1.85668 0.00000 0.00004 -0.00006 -0.00002 1.85666 A6 1.88073 0.00000 0.00001 0.00001 0.00002 1.88075 A7 2.23332 0.00002 -0.00014 0.00021 0.00007 2.23339 A8 2.00497 -0.00002 0.00010 -0.00017 -0.00007 2.00490 A9 2.04490 -0.00000 0.00004 -0.00004 -0.00000 2.04489 A10 2.21003 0.00002 -0.00013 0.00020 0.00006 2.21010 A11 2.03782 -0.00001 0.00003 -0.00005 -0.00003 2.03780 A12 2.03533 -0.00001 0.00011 -0.00014 -0.00003 2.03529 A13 2.20873 -0.00001 0.00005 -0.00008 -0.00003 2.20870 A14 2.03698 0.00000 -0.00007 0.00009 0.00002 2.03700 A15 2.03747 0.00000 0.00001 -0.00000 0.00001 2.03748 A16 2.22574 0.00001 0.00001 0.00001 0.00003 2.22577 A17 2.04757 0.00000 -0.00006 0.00007 0.00001 2.04758 A18 2.00988 -0.00001 0.00005 -0.00008 -0.00004 2.00984 A19 2.15719 -0.00000 0.00005 -0.00008 -0.00003 2.15715 A20 2.06115 0.00000 -0.00002 0.00005 0.00003 2.06118 A21 2.06485 0.00000 -0.00003 0.00003 0.00001 2.06485 A22 2.18574 0.00001 -0.00003 0.00006 0.00003 2.18576 A23 2.06810 -0.00000 0.00003 -0.00005 -0.00002 2.06808 A24 2.02935 -0.00000 0.00001 -0.00001 -0.00001 2.02934 A25 1.94274 0.00000 0.00001 -0.00001 -0.00000 1.94274 A26 1.94849 0.00000 -0.00003 0.00004 0.00001 1.94850 A27 1.94270 0.00000 0.00000 0.00000 0.00001 1.94271 A28 1.88492 -0.00000 0.00002 -0.00003 -0.00001 1.88490 A29 1.85630 -0.00000 0.00000 -0.00001 -0.00000 1.85630 A30 1.88485 -0.00000 0.00000 -0.00000 0.00000 1.88486 D1 -2.11284 -0.00000 -0.00083 -0.00019 -0.00102 -2.11386 D2 1.02876 -0.00001 -0.00076 -0.00027 -0.00103 1.02773 D3 0.00115 -0.00000 -0.00082 -0.00017 -0.00099 0.00016 D4 -3.14044 -0.00000 -0.00074 -0.00026 -0.00100 -3.14143 D5 2.11514 0.00000 -0.00087 -0.00008 -0.00094 2.11420 D6 -1.02644 0.00000 -0.00079 -0.00016 -0.00095 -1.02740 D7 0.00003 -0.00000 0.00011 -0.00017 -0.00006 -0.00003 D8 -3.14158 -0.00000 0.00010 -0.00013 -0.00003 3.14158 D9 -3.14157 -0.00000 0.00003 -0.00008 -0.00005 3.14156 D10 0.00000 0.00000 0.00003 -0.00004 -0.00002 -0.00001 D11 3.14136 0.00000 -0.00009 0.00012 0.00003 3.14139 D12 -0.00027 0.00000 -0.00004 0.00006 0.00002 -0.00025 D13 -0.00022 0.00000 -0.00009 0.00008 -0.00001 -0.00023 D14 3.14134 0.00000 -0.00004 0.00002 -0.00002 3.14132 D15 -0.00004 0.00000 0.00009 -0.00015 -0.00005 -0.00009 D16 3.14155 0.00000 0.00007 -0.00010 -0.00003 3.14152 D17 -3.14159 -0.00000 0.00005 -0.00009 -0.00005 3.14155 D18 -0.00001 -0.00000 0.00003 -0.00005 -0.00002 -0.00003 D19 3.14159 -0.00000 -0.00001 -0.00000 -0.00002 3.14157 D20 -0.00005 0.00000 0.00006 -0.00008 -0.00002 -0.00007 D21 0.00001 -0.00000 0.00000 -0.00005 -0.00004 -0.00003 D22 3.14156 0.00000 0.00008 -0.00012 -0.00005 3.14151 D23 -3.14149 -0.00000 0.00009 -0.00013 -0.00004 -3.14153 D24 0.00002 -0.00000 0.00004 -0.00005 -0.00001 0.00001 D25 0.00015 -0.00000 0.00002 -0.00005 -0.00003 0.00012 D26 -3.14153 -0.00000 -0.00004 0.00003 -0.00001 -3.14154 D27 -2.10887 0.00000 -0.00028 0.00058 0.00029 -2.10858 D28 -0.00105 0.00000 -0.00028 0.00056 0.00028 -0.00077 D29 2.10666 0.00000 -0.00029 0.00059 0.00029 2.10696 D30 1.03281 0.00000 -0.00023 0.00050 0.00027 1.03308 D31 3.14063 0.00000 -0.00023 0.00048 0.00026 3.14088 D32 -1.03485 0.00000 -0.00024 0.00051 0.00027 -1.03458 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001936 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.120138D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008136 0.009778 0.062156 2 6 0 0.085784 0.010347 1.561123 3 6 0 1.190559 -0.022169 2.335048 4 6 0 2.567014 -0.065528 1.877737 5 6 0 3.677268 -0.097976 2.657804 6 6 0 3.739261 -0.096598 4.107160 7 6 0 4.890773 -0.130531 4.803451 8 6 0 4.997591 -0.130513 6.298225 9 1 0 5.576057 0.732297 6.657343 10 1 0 4.011415 -0.098297 6.773653 11 1 0 5.520462 -1.026523 6.661308 12 1 0 5.832186 -0.160812 4.251767 13 1 0 2.801539 -0.066374 4.660761 14 1 0 4.642743 -0.128866 2.152770 15 1 0 2.724646 -0.072785 0.801685 16 1 0 1.034665 -0.015225 3.412038 17 1 0 -0.877565 0.041040 2.070060 18 1 0 -0.514997 0.905446 -0.300559 19 1 0 0.988697 -0.021550 -0.419563 20 1 0 -0.569488 -0.853216 -0.297073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500976 0.000000 3 C 2.562261 1.349276 0.000000 4 C 3.138448 2.502500 1.451083 0.000000 5 C 4.495723 3.756754 2.508713 1.357284 0.000000 6 C 5.504059 4.454395 3.105125 2.519019 1.450682 7 C 6.807327 5.798315 4.449308 3.736828 2.465249 8 C 7.987672 6.825381 5.496545 5.045062 3.872594 9 H 8.661424 7.525674 6.203551 5.703990 4.504561 10 H 7.815505 6.526321 5.259681 5.104642 4.129391 11 H 8.660742 7.524806 6.202686 5.703413 4.504177 12 H 7.176455 6.347441 5.023718 4.038125 2.681108 13 H 5.381084 4.121768 2.829515 2.792889 2.186261 14 H 5.086204 4.597315 3.458640 2.094829 1.090026 15 H 2.816584 2.747226 2.169605 1.087560 2.086456 16 H 3.503726 2.080124 1.088237 2.169033 2.749375 17 H 2.194795 1.089955 2.085989 3.451590 4.594700 18 H 1.098841 2.151278 3.273502 3.896993 5.228179 19 H 1.092948 2.177013 2.761998 2.787580 4.087106 20 H 1.098842 2.151282 3.273601 3.897164 5.228443 6 7 8 9 10 6 C 0.000000 7 C 1.346087 0.000000 8 C 2.526917 1.498586 0.000000 9 H 3.250280 2.156619 1.099104 0.000000 10 H 2.680347 2.157779 1.095268 1.775252 0.000000 11 H 3.249786 2.156605 1.099117 1.759703 1.775232 12 H 2.098897 1.091572 2.210307 2.578767 3.111113 13 H 1.089363 2.095084 2.740082 3.510294 2.434981 14 H 2.153360 2.662260 4.160615 4.680155 4.663912 15 H 3.457770 4.550777 5.948241 6.562578 6.109078 16 H 2.793681 4.101084 4.903891 5.631610 4.490924 17 H 5.048149 6.385498 7.240461 7.947971 6.785671 18 H 6.207318 7.506431 8.660588 9.248963 8.458155 19 H 5.297401 6.520579 7.823796 8.467276 7.802889 20 H 6.207661 7.506801 8.660983 9.415172 8.458708 11 12 13 14 15 11 H 0.000000 12 H 2.579247 0.000000 13 H 3.509504 3.059578 0.000000 14 H 4.680074 2.412796 3.111906 0.000000 15 H 6.562117 4.644096 3.859847 2.346844 0.000000 16 H 5.630528 4.872633 2.164202 3.823205 3.110191 17 H 7.946949 7.058425 4.501008 5.523542 3.820688 18 H 9.414184 7.883357 6.046366 5.804388 3.559096 19 H 8.466735 6.730536 5.394265 4.469952 2.123108 20 H 9.248599 7.883705 6.046739 5.804633 3.559165 16 17 18 19 20 16 H 0.000000 17 H 2.336813 0.000000 18 H 4.127041 2.549213 0.000000 19 H 3.831882 3.112086 1.770475 0.000000 20 H 4.127110 2.549103 1.759510 1.770484 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.921945 0.153035 0.000250 2 6 0 -2.794423 -0.837734 -0.000062 3 6 0 -1.468738 -0.586529 -0.000220 4 6 0 -0.834914 0.718810 -0.000159 5 6 0 0.498990 0.969647 -0.000094 6 6 0 1.580049 0.002285 0.000029 7 6 0 2.882782 0.341163 0.000064 8 6 0 4.027667 -0.625791 0.000109 9 1 0 4.671239 -0.482818 0.879542 10 1 0 3.679356 -1.664199 0.000892 11 1 0 4.670357 -0.483897 -0.880160 12 1 0 3.145218 1.400719 0.000002 13 1 0 1.321563 -1.055966 0.000143 14 1 0 0.811632 2.013875 -0.000125 15 1 0 -1.495303 1.582913 -0.000207 16 1 0 -0.806459 -1.450036 -0.000434 17 1 0 -3.102781 -1.883161 -0.000171 18 1 0 -4.564548 0.010706 0.880168 19 1 0 -3.582074 1.191796 0.000195 20 1 0 -4.565005 0.010747 -0.879342 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4822970 0.6474291 0.6060186 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.0618176166 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000003 0.000000 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -312.033310781 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0103 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 0.000004529 -0.000001558 0.000004844 2 6 0.000009495 -0.000002248 -0.000001386 3 6 -0.000015009 0.000001495 -0.000006636 4 6 0.000008562 -0.000002112 0.000001005 5 6 -0.000009828 0.000000210 -0.000003276 6 6 0.000008480 0.000003348 0.000004846 7 6 -0.000005279 -0.000000217 -0.000000100 8 6 -0.000000347 -0.000003512 -0.000001775 9 1 -0.000001102 0.000002355 0.000000994 10 1 0.000000108 -0.000000823 0.000000352 11 1 0.000001257 0.000002121 0.000000621 12 1 0.000000631 -0.000002857 0.000000111 13 1 -0.000001292 -0.000001243 0.000000022 14 1 0.000002400 0.000000546 0.000000641 15 1 -0.000000483 0.000000991 -0.000001358 16 1 0.000002570 0.000001011 0.000000266 17 1 -0.000001229 0.000000890 -0.000000660 18 1 -0.000002313 0.000001410 0.000000186 19 1 -0.000000228 0.000000121 0.000000427 20 1 -0.000000922 0.000000071 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015009 RMS 0.000003668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009920 RMS 0.000002026 Search for a local minimum. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.30D-08 DEPred=-1.12D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.53D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00336 0.00790 0.01228 0.01613 Eigenvalues --- 0.01675 0.01956 0.01980 0.02024 0.02135 Eigenvalues --- 0.02739 0.02804 0.02929 0.06933 0.07079 Eigenvalues --- 0.07214 0.07327 0.14489 0.15626 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16022 0.16182 0.16205 0.16348 0.19133 Eigenvalues --- 0.21754 0.22001 0.22095 0.22414 0.27379 Eigenvalues --- 0.32271 0.33466 0.33669 0.33780 0.33807 Eigenvalues --- 0.34007 0.34195 0.34482 0.34568 0.34694 Eigenvalues --- 0.34766 0.34876 0.34984 0.35222 0.36494 Eigenvalues --- 0.37085 0.55700 0.57411 0.62815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.41359951D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.59186 -0.32732 -0.31563 0.05109 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013738 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83643 -0.00001 -0.00001 -0.00001 -0.00003 2.83641 R2 2.07651 0.00000 0.00001 -0.00000 0.00001 2.07652 R3 2.06537 -0.00000 -0.00003 0.00002 -0.00001 2.06537 R4 2.07651 0.00000 0.00001 -0.00000 0.00000 2.07651 R5 2.54976 -0.00001 0.00003 -0.00005 -0.00002 2.54974 R6 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R7 2.74215 0.00000 0.00004 -0.00002 0.00002 2.74217 R8 2.05647 0.00000 0.00000 -0.00000 0.00000 2.05647 R9 2.56490 -0.00000 -0.00004 0.00003 -0.00001 2.56488 R10 2.05519 0.00000 -0.00002 0.00002 0.00000 2.05519 R11 2.74139 0.00000 0.00001 0.00001 0.00001 2.74141 R12 2.05985 0.00000 0.00001 -0.00000 0.00001 2.05986 R13 2.54374 -0.00000 -0.00000 -0.00000 -0.00001 2.54373 R14 2.05860 0.00000 0.00001 -0.00000 0.00000 2.05860 R15 2.83192 -0.00000 -0.00002 0.00002 -0.00001 2.83191 R16 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06278 R17 2.07701 0.00000 0.00001 0.00000 0.00001 2.07701 R18 2.06976 -0.00000 0.00000 -0.00000 0.00000 2.06976 R19 2.07703 -0.00000 -0.00000 -0.00000 -0.00000 2.07703 A1 1.93260 -0.00000 -0.00004 0.00002 -0.00002 1.93258 A2 1.97552 0.00000 0.00006 -0.00004 0.00002 1.97553 A3 1.93261 -0.00000 0.00001 -0.00001 -0.00001 1.93260 A4 1.88073 0.00000 -0.00000 0.00001 0.00001 1.88075 A5 1.85666 0.00000 -0.00003 0.00002 -0.00001 1.85665 A6 1.88075 0.00000 0.00001 0.00001 0.00001 1.88076 A7 2.23339 0.00000 0.00011 -0.00009 0.00002 2.23342 A8 2.00490 -0.00000 -0.00009 0.00007 -0.00002 2.00488 A9 2.04489 -0.00000 -0.00002 0.00002 0.00000 2.04489 A10 2.21010 0.00000 0.00011 -0.00008 0.00002 2.21012 A11 2.03780 0.00000 -0.00003 0.00004 0.00001 2.03780 A12 2.03529 -0.00000 -0.00008 0.00004 -0.00003 2.03526 A13 2.20870 -0.00000 -0.00004 0.00003 -0.00001 2.20869 A14 2.03700 -0.00000 0.00005 -0.00004 0.00000 2.03701 A15 2.03748 0.00000 -0.00000 0.00001 0.00001 2.03749 A16 2.22577 0.00000 0.00001 0.00002 0.00003 2.22579 A17 2.04758 -0.00000 0.00004 -0.00003 0.00001 2.04759 A18 2.00984 -0.00000 -0.00005 0.00001 -0.00003 2.00981 A19 2.15715 0.00000 -0.00005 0.00004 -0.00001 2.15715 A20 2.06118 -0.00000 0.00003 -0.00003 0.00000 2.06118 A21 2.06485 0.00000 0.00002 -0.00001 0.00000 2.06486 A22 2.18576 0.00000 0.00003 -0.00002 0.00002 2.18578 A23 2.06808 -0.00000 -0.00003 0.00002 -0.00001 2.06808 A24 2.02934 -0.00000 -0.00001 0.00000 -0.00001 2.02933 A25 1.94274 -0.00000 -0.00000 -0.00000 -0.00001 1.94274 A26 1.94850 0.00000 0.00002 -0.00001 0.00001 1.94851 A27 1.94271 0.00000 0.00000 0.00001 0.00001 1.94272 A28 1.88490 -0.00000 -0.00002 0.00000 -0.00001 1.88489 A29 1.85630 -0.00000 -0.00000 -0.00000 -0.00001 1.85629 A30 1.88486 -0.00000 -0.00000 0.00001 0.00001 1.88486 D1 -2.11386 -0.00000 -0.00017 0.00000 -0.00017 -2.11404 D2 1.02773 -0.00000 -0.00022 0.00002 -0.00020 1.02754 D3 0.00016 -0.00000 -0.00017 0.00000 -0.00016 -0.00001 D4 -3.14143 -0.00000 -0.00021 0.00002 -0.00019 3.14157 D5 2.11420 0.00000 -0.00011 -0.00003 -0.00014 2.11406 D6 -1.02740 0.00000 -0.00016 -0.00000 -0.00016 -1.02756 D7 -0.00003 0.00000 -0.00009 0.00006 -0.00003 -0.00006 D8 3.14158 0.00000 -0.00007 0.00005 -0.00002 3.14156 D9 3.14156 0.00000 -0.00005 0.00004 -0.00000 3.14156 D10 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 D11 3.14139 0.00000 0.00006 -0.00001 0.00005 3.14144 D12 -0.00025 0.00000 0.00003 0.00003 0.00007 -0.00018 D13 -0.00023 0.00000 0.00004 0.00000 0.00004 -0.00018 D14 3.14132 0.00000 0.00001 0.00005 0.00006 3.14138 D15 -0.00009 0.00000 -0.00008 0.00010 0.00002 -0.00007 D16 3.14152 0.00000 -0.00005 0.00007 0.00002 3.14154 D17 3.14155 0.00000 -0.00005 0.00005 0.00000 3.14155 D18 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 D19 3.14157 -0.00000 -0.00000 -0.00002 -0.00002 3.14155 D20 -0.00007 0.00000 -0.00004 0.00004 0.00000 -0.00007 D21 -0.00003 -0.00000 -0.00003 0.00001 -0.00002 -0.00005 D22 3.14151 0.00000 -0.00007 0.00007 -0.00000 3.14151 D23 -3.14153 -0.00000 -0.00007 0.00004 -0.00003 -3.14155 D24 0.00001 -0.00000 -0.00003 0.00003 -0.00000 0.00000 D25 0.00012 -0.00000 -0.00003 -0.00002 -0.00005 0.00007 D26 -3.14154 -0.00000 0.00001 -0.00004 -0.00002 -3.14156 D27 -2.10858 0.00000 0.00032 0.00004 0.00036 -2.10822 D28 -0.00077 0.00000 0.00031 0.00003 0.00034 -0.00043 D29 2.10696 0.00000 0.00033 0.00004 0.00036 2.10732 D30 1.03308 0.00000 0.00028 0.00006 0.00033 1.03341 D31 3.14088 0.00000 0.00027 0.00005 0.00031 3.14120 D32 -1.03458 0.00000 0.00028 0.00005 0.00034 -1.03424 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.898006D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R6 R(2,17) 1.09 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4511 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0882 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3573 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0876 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4507 -DE/DX = 0.0 ! ! R12 R(5,14) 1.09 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3461 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4986 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0916 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0991 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0953 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.7301 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.1887 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.7303 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.7582 -DE/DX = 0.0 ! ! A5 A(18,1,20) 106.3787 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.7589 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9639 -DE/DX = 0.0 ! ! A8 A(1,2,17) 114.8723 -DE/DX = 0.0 ! ! A9 A(3,2,17) 117.1637 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.6293 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.7571 -DE/DX = 0.0 ! ! A12 A(4,3,16) 116.6136 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.5494 -DE/DX = 0.0 ! ! A14 A(3,4,15) 116.7118 -DE/DX = 0.0 ! ! A15 A(5,4,15) 116.7388 -DE/DX = 0.0 ! ! A16 A(4,5,6) 127.527 -DE/DX = 0.0 ! ! A17 A(4,5,14) 117.3176 -DE/DX = 0.0 ! ! A18 A(6,5,14) 115.1554 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.5958 -DE/DX = 0.0 ! ! A20 A(5,6,13) 118.0969 -DE/DX = 0.0 ! ! A21 A(7,6,13) 118.3073 -DE/DX = 0.0 ! ! A22 A(6,7,8) 125.2349 -DE/DX = 0.0 ! ! A23 A(6,7,12) 118.4925 -DE/DX = 0.0 ! ! A24 A(8,7,12) 116.2726 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.311 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.6411 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.3091 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.997 -DE/DX = 0.0 ! ! A29 A(9,8,11) 106.3582 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9943 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -121.1153 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 58.8846 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 0.0091 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 180.009 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 121.1345 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -58.8655 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0019 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 179.9993 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 179.9982 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.9882 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -0.0142 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -0.013 -DE/DX = 0.0 ! ! D14 D(16,3,4,15) 179.9845 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -0.005 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 179.9958 -DE/DX = 0.0 ! ! D17 D(15,4,5,6) 179.9975 -DE/DX = 0.0 ! ! D18 D(15,4,5,14) -0.0018 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 179.9989 -DE/DX = 0.0 ! ! D20 D(4,5,6,13) -0.004 -DE/DX = 0.0 ! ! D21 D(14,5,6,7) -0.0019 -DE/DX = 0.0 ! ! D22 D(14,5,6,13) 179.9953 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -179.9962 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) 0.0003 -DE/DX = 0.0 ! ! D25 D(13,6,7,8) 0.0066 -DE/DX = 0.0 ! ! D26 D(13,6,7,12) -179.9969 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -120.8126 -DE/DX = 0.0 ! ! D28 D(6,7,8,10) -0.044 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 120.7197 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 59.1909 -DE/DX = 0.0 ! ! D31 D(12,7,8,10) 179.9594 -DE/DX = 0.0 ! ! D32 D(12,7,8,11) -59.2769 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008136 0.009778 0.062156 2 6 0 0.085784 0.010347 1.561123 3 6 0 1.190559 -0.022169 2.335048 4 6 0 2.567014 -0.065528 1.877737 5 6 0 3.677268 -0.097976 2.657804 6 6 0 3.739261 -0.096598 4.107160 7 6 0 4.890773 -0.130531 4.803451 8 6 0 4.997591 -0.130513 6.298225 9 1 0 5.576057 0.732297 6.657343 10 1 0 4.011415 -0.098297 6.773653 11 1 0 5.520462 -1.026523 6.661308 12 1 0 5.832186 -0.160812 4.251767 13 1 0 2.801539 -0.066374 4.660761 14 1 0 4.642743 -0.128866 2.152770 15 1 0 2.724646 -0.072785 0.801685 16 1 0 1.034665 -0.015225 3.412038 17 1 0 -0.877565 0.041040 2.070060 18 1 0 -0.514997 0.905446 -0.300559 19 1 0 0.988697 -0.021550 -0.419563 20 1 0 -0.569488 -0.853216 -0.297073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500976 0.000000 3 C 2.562261 1.349276 0.000000 4 C 3.138448 2.502500 1.451083 0.000000 5 C 4.495723 3.756754 2.508713 1.357284 0.000000 6 C 5.504059 4.454395 3.105125 2.519019 1.450682 7 C 6.807327 5.798315 4.449308 3.736828 2.465249 8 C 7.987672 6.825381 5.496545 5.045062 3.872594 9 H 8.661424 7.525674 6.203551 5.703990 4.504561 10 H 7.815505 6.526321 5.259681 5.104642 4.129391 11 H 8.660742 7.524806 6.202686 5.703413 4.504177 12 H 7.176455 6.347441 5.023718 4.038125 2.681108 13 H 5.381084 4.121768 2.829515 2.792889 2.186261 14 H 5.086204 4.597315 3.458640 2.094829 1.090026 15 H 2.816584 2.747226 2.169605 1.087560 2.086456 16 H 3.503726 2.080124 1.088237 2.169033 2.749375 17 H 2.194795 1.089955 2.085989 3.451590 4.594700 18 H 1.098841 2.151278 3.273502 3.896993 5.228179 19 H 1.092948 2.177013 2.761998 2.787580 4.087106 20 H 1.098842 2.151282 3.273601 3.897164 5.228443 6 7 8 9 10 6 C 0.000000 7 C 1.346087 0.000000 8 C 2.526917 1.498586 0.000000 9 H 3.250280 2.156619 1.099104 0.000000 10 H 2.680347 2.157779 1.095268 1.775252 0.000000 11 H 3.249786 2.156605 1.099117 1.759703 1.775232 12 H 2.098897 1.091572 2.210307 2.578767 3.111113 13 H 1.089363 2.095084 2.740082 3.510294 2.434981 14 H 2.153360 2.662260 4.160615 4.680155 4.663912 15 H 3.457770 4.550777 5.948241 6.562578 6.109078 16 H 2.793681 4.101084 4.903891 5.631610 4.490924 17 H 5.048149 6.385498 7.240461 7.947971 6.785671 18 H 6.207318 7.506431 8.660588 9.248963 8.458155 19 H 5.297401 6.520579 7.823796 8.467276 7.802889 20 H 6.207661 7.506801 8.660983 9.415172 8.458708 11 12 13 14 15 11 H 0.000000 12 H 2.579247 0.000000 13 H 3.509504 3.059578 0.000000 14 H 4.680074 2.412796 3.111906 0.000000 15 H 6.562117 4.644096 3.859847 2.346844 0.000000 16 H 5.630528 4.872633 2.164202 3.823205 3.110191 17 H 7.946949 7.058425 4.501008 5.523542 3.820688 18 H 9.414184 7.883357 6.046366 5.804388 3.559096 19 H 8.466735 6.730536 5.394265 4.469952 2.123108 20 H 9.248599 7.883705 6.046739 5.804633 3.559165 16 17 18 19 20 16 H 0.000000 17 H 2.336813 0.000000 18 H 4.127041 2.549213 0.000000 19 H 3.831882 3.112086 1.770475 0.000000 20 H 4.127110 2.549103 1.759510 1.770484 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.921945 0.153035 0.000250 2 6 0 -2.794423 -0.837734 -0.000062 3 6 0 -1.468738 -0.586529 -0.000220 4 6 0 -0.834914 0.718810 -0.000159 5 6 0 0.498990 0.969647 -0.000094 6 6 0 1.580049 0.002285 0.000029 7 6 0 2.882782 0.341163 0.000064 8 6 0 4.027667 -0.625791 0.000109 9 1 0 4.671239 -0.482818 0.879542 10 1 0 3.679356 -1.664199 0.000892 11 1 0 4.670357 -0.483897 -0.880160 12 1 0 3.145218 1.400719 0.000002 13 1 0 1.321563 -1.055966 0.000143 14 1 0 0.811632 2.013875 -0.000125 15 1 0 -1.495303 1.582913 -0.000207 16 1 0 -0.806459 -1.450036 -0.000434 17 1 0 -3.102781 -1.883161 -0.000171 18 1 0 -4.564548 0.010706 0.880168 19 1 0 -3.582074 1.191796 0.000195 20 1 0 -4.565005 0.010747 -0.879342 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4822970 0.6474291 0.6060186 ********************************************************************** 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) (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) (A) (A) (A) (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 -- -10.18801 -10.18668 -10.18423 -10.18252 -10.18245 Alpha occ. eigenvalues -- -10.18195 -10.18118 -10.18083 -0.81345 -0.78828 Alpha occ. eigenvalues -- -0.74982 -0.69762 -0.66472 -0.58486 -0.55888 Alpha occ. eigenvalues -- -0.51234 -0.48084 -0.45279 -0.42517 -0.41032 Alpha occ. eigenvalues -- -0.40919 -0.40845 -0.38160 -0.36782 -0.36278 Alpha occ. eigenvalues -- -0.35231 -0.32347 -0.32041 -0.26671 -0.19470 Alpha virt. eigenvalues -- -0.03276 0.04585 0.09489 0.10941 0.11887 Alpha virt. eigenvalues -- 0.12347 0.13336 0.14625 0.16611 0.17302 Alpha virt. eigenvalues -- 0.17359 0.17727 0.18010 0.22271 0.23532 Alpha virt. eigenvalues -- 0.24409 0.29116 0.31846 0.37366 0.39409 Alpha virt. eigenvalues -- 0.42709 0.47234 0.48745 0.51042 0.51799 Alpha virt. eigenvalues -- 0.54625 0.56748 0.58029 0.59149 0.60043 Alpha virt. eigenvalues -- 0.60659 0.62952 0.63337 0.63798 0.64963 Alpha virt. eigenvalues -- 0.67623 0.70932 0.71793 0.73111 0.74000 Alpha virt. eigenvalues -- 0.77621 0.78092 0.85040 0.85983 0.87480 Alpha virt. eigenvalues -- 0.87798 0.88073 0.89809 0.90294 0.91441 Alpha virt. eigenvalues -- 0.93509 0.94661 0.95840 0.96949 0.99555 Alpha virt. eigenvalues -- 1.00259 1.04822 1.11835 1.13613 1.20216 Alpha virt. eigenvalues -- 1.23021 1.26493 1.30598 1.34131 1.37579 Alpha virt. eigenvalues -- 1.39522 1.39787 1.47253 1.49265 1.54679 Alpha virt. eigenvalues -- 1.57559 1.59572 1.66254 1.75901 1.77279 Alpha virt. eigenvalues -- 1.82038 1.86509 1.87809 1.93484 1.94313 Alpha virt. eigenvalues -- 1.95902 1.99140 2.02592 2.08527 2.09220 Alpha virt. eigenvalues -- 2.10418 2.13887 2.15703 2.25725 2.29612 Alpha virt. eigenvalues -- 2.30010 2.31374 2.32086 2.41980 2.44914 Alpha virt. eigenvalues -- 2.46905 2.49106 2.51803 2.58098 2.59109 Alpha virt. eigenvalues -- 2.69221 2.81699 2.85532 2.96762 3.10067 Alpha virt. eigenvalues -- 3.18532 4.08082 4.11646 4.15068 4.20777 Alpha virt. eigenvalues -- 4.27215 4.34833 4.44424 4.57678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106370 0.378639 -0.039462 -0.015557 0.000447 -0.000004 2 C 0.378639 4.889575 0.653610 -0.027395 0.004002 0.000434 3 C -0.039462 0.653610 4.815073 0.445600 -0.033502 -0.011217 4 C -0.015557 -0.027395 0.445600 4.913372 0.594870 -0.035281 5 C 0.000447 0.004002 -0.033502 0.594870 4.895342 0.440832 6 C -0.000004 0.000434 -0.011217 -0.035281 0.440832 4.812792 7 C 0.000000 -0.000009 0.000388 0.004362 -0.017660 0.649828 8 C -0.000000 0.000000 0.000006 -0.000251 0.004126 -0.019096 9 H 0.000000 -0.000000 -0.000000 0.000005 -0.000102 -0.000961 10 H -0.000000 0.000000 -0.000001 0.000004 0.000206 -0.005688 11 H 0.000000 -0.000000 -0.000000 0.000005 -0.000102 -0.000974 12 H -0.000000 0.000000 0.000006 0.000335 -0.009954 -0.047972 13 H 0.000001 0.000130 0.003477 -0.009872 -0.045551 0.357160 14 H -0.000001 -0.000176 0.005463 -0.038776 0.358173 -0.059141 15 H 0.003023 -0.007946 -0.054885 0.353150 -0.036312 0.005484 16 H 0.006383 -0.044964 0.357188 -0.052174 -0.010751 0.003893 17 H -0.061633 0.359729 -0.028928 0.005361 -0.000202 0.000001 18 H 0.368457 -0.031101 0.000096 0.000381 0.000001 0.000000 19 H 0.371029 -0.030098 -0.008032 0.003291 -0.000017 0.000001 20 H 0.368455 -0.031098 0.000098 0.000381 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 2 C -0.000009 0.000000 -0.000000 0.000000 -0.000000 0.000000 3 C 0.000388 0.000006 -0.000000 -0.000001 -0.000000 0.000006 4 C 0.004362 -0.000251 0.000005 0.000004 0.000005 0.000335 5 C -0.017660 0.004126 -0.000102 0.000206 -0.000102 -0.009954 6 C 0.649828 -0.019096 -0.000961 -0.005688 -0.000974 -0.047972 7 C 4.896233 0.363008 -0.030493 -0.035623 -0.030505 0.364898 8 C 0.363008 5.102866 0.366697 0.373524 0.366694 -0.057052 9 H -0.030493 0.366697 0.572859 -0.028182 -0.036979 -0.000680 10 H -0.035623 0.373524 -0.028182 0.558682 -0.028184 0.004640 11 H -0.030505 0.366694 -0.036979 -0.028184 0.572860 -0.000670 12 H 0.364898 -0.057052 -0.000680 0.004640 -0.000670 0.609205 13 H -0.054609 -0.009578 0.000114 0.006812 0.000114 0.006616 14 H -0.007274 0.000135 -0.000001 0.000015 -0.000001 0.006668 15 H -0.000148 0.000002 -0.000000 -0.000000 -0.000000 -0.000015 16 H 0.000139 -0.000003 -0.000000 -0.000001 -0.000000 0.000001 17 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000001 -0.000001 0.003023 0.006383 -0.061633 0.368457 2 C 0.000130 -0.000176 -0.007946 -0.044964 0.359729 -0.031101 3 C 0.003477 0.005463 -0.054885 0.357188 -0.028928 0.000096 4 C -0.009872 -0.038776 0.353150 -0.052174 0.005361 0.000381 5 C -0.045551 0.358173 -0.036312 -0.010751 -0.000202 0.000001 6 C 0.357160 -0.059141 0.005484 0.003893 0.000001 0.000000 7 C -0.054609 -0.007274 -0.000148 0.000139 0.000000 -0.000000 8 C -0.009578 0.000135 0.000002 -0.000003 0.000000 0.000000 9 H 0.000114 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 10 H 0.006812 0.000015 -0.000000 -0.000001 0.000000 0.000000 11 H 0.000114 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.006616 0.006668 -0.000015 0.000001 0.000000 0.000000 13 H 0.614891 0.005544 -0.000071 0.003909 0.000002 -0.000000 14 H 0.005544 0.619142 -0.009527 -0.000064 0.000003 -0.000000 15 H -0.000071 -0.009527 0.616010 0.005657 -0.000042 -0.000114 16 H 0.003909 -0.000064 0.005657 0.620429 -0.010181 -0.000153 17 H 0.000002 0.000003 -0.000042 -0.010181 0.609120 -0.001086 18 H -0.000000 -0.000000 -0.000114 -0.000153 -0.001086 0.569663 19 H -0.000000 0.000010 0.005330 -0.000019 0.004733 -0.028908 20 H -0.000000 -0.000000 -0.000113 -0.000153 -0.001088 -0.035485 19 20 1 C 0.371029 0.368455 2 C -0.030098 -0.031098 3 C -0.008032 0.000098 4 C 0.003291 0.000381 5 C -0.000017 0.000001 6 C 0.000001 0.000000 7 C 0.000000 -0.000000 8 C 0.000000 0.000000 9 H -0.000000 -0.000000 10 H 0.000000 0.000000 11 H -0.000000 0.000000 12 H 0.000000 0.000000 13 H -0.000000 -0.000000 14 H 0.000010 -0.000000 15 H 0.005330 -0.000113 16 H -0.000019 -0.000153 17 H 0.004733 -0.001088 18 H -0.028908 -0.035485 19 H 0.553797 -0.028907 20 H -0.028907 0.569667 Mulliken charges: 1 1 C -0.486147 2 C -0.113331 3 C -0.104978 4 C -0.141814 5 C -0.143849 6 C -0.090092 7 C -0.102535 8 C -0.491078 9 H 0.157724 10 H 0.153797 11 H 0.157742 12 H 0.123972 13 H 0.120910 14 H 0.119808 15 H 0.120517 16 H 0.120864 17 H 0.124210 18 H 0.158248 19 H 0.157791 20 H 0.158241 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011867 2 C 0.010879 3 C 0.015886 4 C -0.021296 5 C -0.024041 6 C 0.030817 7 C 0.021438 8 C -0.021815 Electronic spatial extent (au): = 1883.2959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1013 Y= -0.0824 Z= -0.0000 Tot= 0.1306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5183 YY= -46.8444 ZZ= -53.3247 XY= 0.0901 XZ= -0.0007 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0442 YY= 0.7180 ZZ= -5.7622 XY= 0.0901 XZ= -0.0007 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4393 YYY= 0.6230 ZZZ= 0.0004 XYY= 0.0075 XXY= -0.2003 XXZ= 0.0011 XZZ= 0.1801 YZZ= -0.5184 YYZ= -0.0003 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2161.1214 YYYY= -218.5708 ZZZZ= -68.5074 XXXY= 14.5331 XXXZ= -0.0007 YYYX= 4.2361 YYYZ= -0.0015 ZZZX= -0.0103 ZZZY= 0.0010 XXYY= -412.1170 XXZZ= -394.4937 YYZZ= -54.0067 XXYZ= 0.0049 YYXZ= 0.0032 ZZXY= -1.9952 N-N= 3.200618176166D+02 E-N=-1.361227447000D+03 KE= 3.088602451820D+02 B after Tr= -0.026461 0.009757 0.019421 Rot= 0.999987 -0.003413 -0.001040 -0.003635 Ang= -0.58 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,5,A11,4,D10,0 H,5,B13,4,A12,3,D11,0 H,4,B14,5,A13,6,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.50097639 B2=1.34927579 B3=1.45108297 B4=1.35728447 B5=1.45068189 B6=1.34608748 B7=1.49858648 B8=1.09910379 B9=1.09526839 B10=1.09911681 B11=1.0915725 B12=1.08936265 B13=1.09002605 B14=1.08756025 B15=1.08823661 B16=1.08995489 B17=1.09884087 B18=1.09294791 B19=1.09884244 A1=127.96394765 A2=126.62928057 A3=126.54941909 A4=127.52696107 A5=123.59578338 A6=125.23489845 A7=111.31100992 A8=111.64108629 A9=111.30908571 A10=118.49245536 A11=118.09693327 A12=117.31763126 A13=116.73880599 A14=116.75710668 A15=117.16371281 A16=110.73009153 A17=113.18873847 A18=110.73025967 D1=-0.00190575 D2=179.98824255 D3=-0.00500841 D4=179.9988548 D5=-179.99621406 D6=-120.8125534 D7=-0.04403583 D8=120.71970005 D9=0.00029523 D10=-0.00395656 D11=179.99575521 D12=179.99748136 D13=179.99930965 D14=179.99816044 D15=-121.11530959 D16=0.00911264 D17=121.13454649 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H122 E,4Z,6Z-octa-2 ,4,6-triene low energy conformer\\0,1\C,0.0081363704,0.0097784318,0.06 21560311\C,0.0857838884,0.0103469373,1.5611225638\C,1.1905589207,-0.02 21688063,2.3350476313\C,2.5670139148,-0.0655277441,1.8777365372\C,3.67 7267667,-0.097976266,2.6578037336\C,3.7392611689,-0.096598031,4.107159 7443\C,4.890772873,-0.1305306759,4.8034505409\C,4.9975909344,-0.130512 6715,6.298225221\H,5.5760567544,0.7322970648,6.6573432918\H,4.01141492 82,-0.0982969928,6.7736533128\H,5.5204618961,-1.0265232156,6.661307607 3\H,5.8321862965,-0.1608118213,4.2517673568\H,2.8015388335,-0.06637424 55,4.6607609878\H,4.6427434984,-0.1288659139,2.1527700421\H,2.72464574 44,-0.0727851332,0.8016850401\H,1.0346650526,-0.0152254278,3.412037794 3\H,-0.8775653726,0.041039997,2.0700604812\H,-0.5149973732,0.905445903 9,-0.3005588891\H,0.9886974586,-0.0215499957,-0.4195634103\H,-0.569487 6619,-0.8532162402,-0.2970728322\\Version=ES64L-G16RevC.01\State=1-A\H F=-312.0333108\RMSD=4.410e-09\RMSF=3.668e-06\Dipole=0.0046132,-0.00003 68,0.0511574\Quadrupole=2.1620477,-4.2781161,2.1160684,-0.1954656,1.60 9022,-0.0360303\PG=C01 [X(C8H12)]\\@ The archive entry for this job was punched. ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 24 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 4.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 07:07:01 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" ----------------------------------------------------- C8H122 E,4Z,6Z-octa-2,4,6-triene low energy conformer ----------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0081363704,0.0097784318,0.0621560311 C,0,0.0857838884,0.0103469373,1.5611225638 C,0,1.1905589207,-0.0221688063,2.3350476313 C,0,2.5670139148,-0.0655277441,1.8777365372 C,0,3.677267667,-0.097976266,2.6578037336 C,0,3.7392611689,-0.096598031,4.1071597443 C,0,4.890772873,-0.1305306759,4.8034505409 C,0,4.9975909344,-0.1305126715,6.298225221 H,0,5.5760567544,0.7322970648,6.6573432918 H,0,4.0114149282,-0.0982969928,6.7736533128 H,0,5.5204618961,-1.0265232156,6.6613076073 H,0,5.8321862965,-0.1608118213,4.2517673568 H,0,2.8015388335,-0.0663742455,4.6607609878 H,0,4.6427434984,-0.1288659139,2.1527700421 H,0,2.7246457444,-0.0727851332,0.8016850401 H,0,1.0346650526,-0.0152254278,3.4120377943 H,0,-0.8775653726,0.041039997,2.0700604812 H,0,-0.5149973732,0.9054459039,-0.3005588891 H,0,0.9886974586,-0.0215499957,-0.4195634103 H,0,-0.5694876619,-0.8532162402,-0.2970728322 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0988 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0988 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3493 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.09 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4511 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0882 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3573 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0876 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4507 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.09 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3461 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4986 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0991 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0953 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.7301 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 113.1887 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.7303 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.7582 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 106.3787 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.7589 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.9639 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 114.8723 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 117.1637 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 126.6293 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 116.7571 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 116.6136 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 126.5494 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 116.7118 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 116.7388 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 127.527 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 117.3176 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 115.1554 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 123.5958 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 118.0969 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 118.3073 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 125.2349 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 118.4925 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 116.2726 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 111.311 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 111.6411 calculate D2E/DX2 analytically ! ! A27 A(7,8,11) 111.3091 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.997 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 106.3582 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.9943 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -121.1153 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) 58.8846 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 0.0091 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -179.991 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 121.1345 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) -58.8655 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0019 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) 179.9993 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 179.9982 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 179.9882 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) -0.0142 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) -0.013 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,15) 179.9845 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -0.005 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) 179.9958 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,6) 179.9975 calculate D2E/DX2 analytically ! ! D18 D(15,4,5,14) -0.0018 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 179.9989 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,13) -0.004 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,7) -0.0019 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,13) 179.9953 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) -179.9962 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,12) 0.0003 calculate D2E/DX2 analytically ! ! D25 D(13,6,7,8) 0.0066 calculate D2E/DX2 analytically ! ! D26 D(13,6,7,12) -179.9969 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) -120.8126 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,10) -0.044 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,11) 120.7197 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,9) 59.1909 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,10) 179.9594 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,11) -59.2769 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008136 0.009778 0.062156 2 6 0 0.085784 0.010347 1.561123 3 6 0 1.190559 -0.022169 2.335048 4 6 0 2.567014 -0.065528 1.877737 5 6 0 3.677268 -0.097976 2.657804 6 6 0 3.739261 -0.096598 4.107160 7 6 0 4.890773 -0.130531 4.803451 8 6 0 4.997591 -0.130513 6.298225 9 1 0 5.576057 0.732297 6.657343 10 1 0 4.011415 -0.098297 6.773653 11 1 0 5.520462 -1.026523 6.661308 12 1 0 5.832186 -0.160812 4.251767 13 1 0 2.801539 -0.066374 4.660761 14 1 0 4.642743 -0.128866 2.152770 15 1 0 2.724646 -0.072785 0.801685 16 1 0 1.034665 -0.015225 3.412038 17 1 0 -0.877565 0.041040 2.070060 18 1 0 -0.514997 0.905446 -0.300559 19 1 0 0.988697 -0.021550 -0.419563 20 1 0 -0.569488 -0.853216 -0.297073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500976 0.000000 3 C 2.562261 1.349276 0.000000 4 C 3.138448 2.502500 1.451083 0.000000 5 C 4.495723 3.756754 2.508713 1.357284 0.000000 6 C 5.504059 4.454395 3.105125 2.519019 1.450682 7 C 6.807327 5.798315 4.449308 3.736828 2.465249 8 C 7.987672 6.825381 5.496545 5.045062 3.872594 9 H 8.661424 7.525674 6.203551 5.703990 4.504561 10 H 7.815505 6.526321 5.259681 5.104642 4.129391 11 H 8.660742 7.524806 6.202686 5.703413 4.504177 12 H 7.176455 6.347441 5.023718 4.038125 2.681108 13 H 5.381084 4.121768 2.829515 2.792889 2.186261 14 H 5.086204 4.597315 3.458640 2.094829 1.090026 15 H 2.816584 2.747226 2.169605 1.087560 2.086456 16 H 3.503726 2.080124 1.088237 2.169033 2.749375 17 H 2.194795 1.089955 2.085989 3.451590 4.594700 18 H 1.098841 2.151278 3.273502 3.896993 5.228179 19 H 1.092948 2.177013 2.761998 2.787580 4.087106 20 H 1.098842 2.151282 3.273601 3.897164 5.228443 6 7 8 9 10 6 C 0.000000 7 C 1.346087 0.000000 8 C 2.526917 1.498586 0.000000 9 H 3.250280 2.156619 1.099104 0.000000 10 H 2.680347 2.157779 1.095268 1.775252 0.000000 11 H 3.249786 2.156605 1.099117 1.759703 1.775232 12 H 2.098897 1.091572 2.210307 2.578767 3.111113 13 H 1.089363 2.095084 2.740082 3.510294 2.434981 14 H 2.153360 2.662260 4.160615 4.680155 4.663912 15 H 3.457770 4.550777 5.948241 6.562578 6.109078 16 H 2.793681 4.101084 4.903891 5.631610 4.490924 17 H 5.048149 6.385498 7.240461 7.947971 6.785671 18 H 6.207318 7.506431 8.660588 9.248963 8.458155 19 H 5.297401 6.520579 7.823796 8.467276 7.802889 20 H 6.207661 7.506801 8.660983 9.415172 8.458708 11 12 13 14 15 11 H 0.000000 12 H 2.579247 0.000000 13 H 3.509504 3.059578 0.000000 14 H 4.680074 2.412796 3.111906 0.000000 15 H 6.562117 4.644096 3.859847 2.346844 0.000000 16 H 5.630528 4.872633 2.164202 3.823205 3.110191 17 H 7.946949 7.058425 4.501008 5.523542 3.820688 18 H 9.414184 7.883357 6.046366 5.804388 3.559096 19 H 8.466735 6.730536 5.394265 4.469952 2.123108 20 H 9.248599 7.883705 6.046739 5.804633 3.559165 16 17 18 19 20 16 H 0.000000 17 H 2.336813 0.000000 18 H 4.127041 2.549213 0.000000 19 H 3.831882 3.112086 1.770475 0.000000 20 H 4.127110 2.549103 1.759510 1.770484 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -3.921945 0.153035 0.000250 2 6 0 -2.794423 -0.837734 -0.000062 3 6 0 -1.468738 -0.586529 -0.000220 4 6 0 -0.834914 0.718810 -0.000159 5 6 0 0.498990 0.969647 -0.000094 6 6 0 1.580049 0.002285 0.000029 7 6 0 2.882782 0.341163 0.000064 8 6 0 4.027667 -0.625791 0.000109 9 1 0 4.671239 -0.482818 0.879542 10 1 0 3.679356 -1.664199 0.000892 11 1 0 4.670357 -0.483897 -0.880160 12 1 0 3.145218 1.400719 0.000002 13 1 0 1.321563 -1.055966 0.000143 14 1 0 0.811632 2.013875 -0.000125 15 1 0 -1.495303 1.582913 -0.000207 16 1 0 -0.806459 -1.450036 -0.000434 17 1 0 -3.102781 -1.883161 -0.000171 18 1 0 -4.564548 0.010706 0.880168 19 1 0 -3.582074 1.191796 0.000195 20 1 0 -4.565005 0.010747 -0.879342 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4822970 0.6474291 0.6060186 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.0618176166 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557178/Gau-27775.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -312.033310781 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 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=66152323. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.43D-15 1.59D-09 XBig12= 3.58D+02 1.77D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.43D-15 1.59D-09 XBig12= 4.39D+01 1.13D+00. 60 vectors produced by pass 2 Test12= 5.43D-15 1.59D-09 XBig12= 4.73D-01 1.25D-01. 60 vectors produced by pass 3 Test12= 5.43D-15 1.59D-09 XBig12= 6.97D-04 3.05D-03. 60 vectors produced by pass 4 Test12= 5.43D-15 1.59D-09 XBig12= 4.06D-07 6.54D-05. 27 vectors produced by pass 5 Test12= 5.43D-15 1.59D-09 XBig12= 2.68D-10 1.65D-06. 3 vectors produced by pass 6 Test12= 5.43D-15 1.59D-09 XBig12= 1.92D-13 5.80D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 330 with 63 vectors. Isotropic polarizability for W= 0.000000 105.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (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) (A) (A) (A) (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 -- -10.18801 -10.18668 -10.18423 -10.18252 -10.18245 Alpha occ. eigenvalues -- -10.18195 -10.18118 -10.18083 -0.81345 -0.78828 Alpha occ. eigenvalues -- -0.74982 -0.69762 -0.66472 -0.58486 -0.55888 Alpha occ. eigenvalues -- -0.51234 -0.48084 -0.45279 -0.42517 -0.41032 Alpha occ. eigenvalues -- -0.40919 -0.40845 -0.38160 -0.36782 -0.36278 Alpha occ. eigenvalues -- -0.35231 -0.32347 -0.32041 -0.26671 -0.19470 Alpha virt. eigenvalues -- -0.03276 0.04585 0.09489 0.10941 0.11887 Alpha virt. eigenvalues -- 0.12347 0.13336 0.14625 0.16611 0.17302 Alpha virt. eigenvalues -- 0.17359 0.17727 0.18010 0.22271 0.23532 Alpha virt. eigenvalues -- 0.24409 0.29116 0.31846 0.37366 0.39409 Alpha virt. eigenvalues -- 0.42709 0.47234 0.48745 0.51042 0.51799 Alpha virt. eigenvalues -- 0.54625 0.56748 0.58029 0.59149 0.60043 Alpha virt. eigenvalues -- 0.60659 0.62952 0.63337 0.63798 0.64963 Alpha virt. eigenvalues -- 0.67623 0.70932 0.71793 0.73111 0.74000 Alpha virt. eigenvalues -- 0.77621 0.78092 0.85040 0.85983 0.87480 Alpha virt. eigenvalues -- 0.87798 0.88073 0.89809 0.90294 0.91441 Alpha virt. eigenvalues -- 0.93509 0.94661 0.95840 0.96949 0.99555 Alpha virt. eigenvalues -- 1.00259 1.04822 1.11835 1.13613 1.20216 Alpha virt. eigenvalues -- 1.23021 1.26493 1.30598 1.34131 1.37579 Alpha virt. eigenvalues -- 1.39522 1.39787 1.47253 1.49265 1.54679 Alpha virt. eigenvalues -- 1.57559 1.59572 1.66254 1.75901 1.77279 Alpha virt. eigenvalues -- 1.82038 1.86509 1.87809 1.93484 1.94313 Alpha virt. eigenvalues -- 1.95902 1.99140 2.02592 2.08527 2.09220 Alpha virt. eigenvalues -- 2.10418 2.13887 2.15703 2.25725 2.29612 Alpha virt. eigenvalues -- 2.30010 2.31374 2.32086 2.41980 2.44914 Alpha virt. eigenvalues -- 2.46905 2.49106 2.51803 2.58098 2.59109 Alpha virt. eigenvalues -- 2.69221 2.81699 2.85532 2.96762 3.10067 Alpha virt. eigenvalues -- 3.18532 4.08082 4.11646 4.15068 4.20777 Alpha virt. eigenvalues -- 4.27215 4.34833 4.44424 4.57678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106371 0.378639 -0.039462 -0.015557 0.000447 -0.000004 2 C 0.378639 4.889575 0.653610 -0.027395 0.004002 0.000434 3 C -0.039462 0.653610 4.815073 0.445600 -0.033502 -0.011217 4 C -0.015557 -0.027395 0.445600 4.913372 0.594870 -0.035281 5 C 0.000447 0.004002 -0.033502 0.594870 4.895341 0.440832 6 C -0.000004 0.000434 -0.011217 -0.035281 0.440832 4.812792 7 C 0.000000 -0.000009 0.000388 0.004362 -0.017660 0.649828 8 C -0.000000 0.000000 0.000006 -0.000251 0.004126 -0.019096 9 H 0.000000 -0.000000 -0.000000 0.000005 -0.000102 -0.000961 10 H -0.000000 0.000000 -0.000001 0.000004 0.000206 -0.005688 11 H 0.000000 -0.000000 -0.000000 0.000005 -0.000102 -0.000974 12 H -0.000000 0.000000 0.000006 0.000335 -0.009954 -0.047972 13 H 0.000001 0.000130 0.003477 -0.009872 -0.045551 0.357160 14 H -0.000001 -0.000176 0.005463 -0.038776 0.358173 -0.059141 15 H 0.003023 -0.007946 -0.054885 0.353150 -0.036312 0.005484 16 H 0.006383 -0.044964 0.357188 -0.052174 -0.010751 0.003893 17 H -0.061633 0.359729 -0.028928 0.005361 -0.000202 0.000001 18 H 0.368457 -0.031101 0.000096 0.000381 0.000001 0.000000 19 H 0.371029 -0.030098 -0.008032 0.003291 -0.000017 0.000001 20 H 0.368455 -0.031098 0.000098 0.000381 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 2 C -0.000009 0.000000 -0.000000 0.000000 -0.000000 0.000000 3 C 0.000388 0.000006 -0.000000 -0.000001 -0.000000 0.000006 4 C 0.004362 -0.000251 0.000005 0.000004 0.000005 0.000335 5 C -0.017660 0.004126 -0.000102 0.000206 -0.000102 -0.009954 6 C 0.649828 -0.019096 -0.000961 -0.005688 -0.000974 -0.047972 7 C 4.896233 0.363008 -0.030493 -0.035623 -0.030505 0.364898 8 C 0.363008 5.102866 0.366697 0.373524 0.366694 -0.057052 9 H -0.030493 0.366697 0.572858 -0.028182 -0.036979 -0.000680 10 H -0.035623 0.373524 -0.028182 0.558682 -0.028184 0.004640 11 H -0.030505 0.366694 -0.036979 -0.028184 0.572860 -0.000670 12 H 0.364898 -0.057052 -0.000680 0.004640 -0.000670 0.609205 13 H -0.054609 -0.009578 0.000114 0.006812 0.000114 0.006616 14 H -0.007274 0.000135 -0.000001 0.000015 -0.000001 0.006668 15 H -0.000148 0.000002 -0.000000 -0.000000 -0.000000 -0.000015 16 H 0.000139 -0.000003 -0.000000 -0.000001 -0.000000 0.000001 17 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000001 -0.000001 0.003023 0.006383 -0.061633 0.368457 2 C 0.000130 -0.000176 -0.007946 -0.044964 0.359729 -0.031101 3 C 0.003477 0.005463 -0.054885 0.357188 -0.028928 0.000096 4 C -0.009872 -0.038776 0.353150 -0.052174 0.005361 0.000381 5 C -0.045551 0.358173 -0.036312 -0.010751 -0.000202 0.000001 6 C 0.357160 -0.059141 0.005484 0.003893 0.000001 0.000000 7 C -0.054609 -0.007274 -0.000148 0.000139 0.000000 -0.000000 8 C -0.009578 0.000135 0.000002 -0.000003 0.000000 0.000000 9 H 0.000114 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 10 H 0.006812 0.000015 -0.000000 -0.000001 0.000000 0.000000 11 H 0.000114 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.006616 0.006668 -0.000015 0.000001 0.000000 0.000000 13 H 0.614892 0.005544 -0.000071 0.003909 0.000002 -0.000000 14 H 0.005544 0.619142 -0.009527 -0.000064 0.000003 -0.000000 15 H -0.000071 -0.009527 0.616010 0.005657 -0.000042 -0.000114 16 H 0.003909 -0.000064 0.005657 0.620429 -0.010181 -0.000153 17 H 0.000002 0.000003 -0.000042 -0.010181 0.609120 -0.001086 18 H -0.000000 -0.000000 -0.000114 -0.000153 -0.001086 0.569663 19 H -0.000000 0.000010 0.005330 -0.000019 0.004733 -0.028908 20 H -0.000000 -0.000000 -0.000113 -0.000153 -0.001088 -0.035485 19 20 1 C 0.371029 0.368455 2 C -0.030098 -0.031098 3 C -0.008032 0.000098 4 C 0.003291 0.000381 5 C -0.000017 0.000001 6 C 0.000001 0.000000 7 C 0.000000 -0.000000 8 C 0.000000 0.000000 9 H -0.000000 -0.000000 10 H 0.000000 0.000000 11 H -0.000000 0.000000 12 H 0.000000 0.000000 13 H -0.000000 -0.000000 14 H 0.000010 -0.000000 15 H 0.005330 -0.000113 16 H -0.000019 -0.000153 17 H 0.004733 -0.001088 18 H -0.028908 -0.035485 19 H 0.553796 -0.028907 20 H -0.028907 0.569667 Mulliken charges: 1 1 C -0.486148 2 C -0.113331 3 C -0.104978 4 C -0.141815 5 C -0.143849 6 C -0.090092 7 C -0.102535 8 C -0.491078 9 H 0.157724 10 H 0.153797 11 H 0.157742 12 H 0.123973 13 H 0.120909 14 H 0.119808 15 H 0.120517 16 H 0.120864 17 H 0.124210 18 H 0.158248 19 H 0.157791 20 H 0.158241 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011867 2 C 0.010879 3 C 0.015886 4 C -0.021297 5 C -0.024040 6 C 0.030818 7 C 0.021438 8 C -0.021815 APT charges: 1 1 C 0.036956 2 C 0.091483 3 C -0.053977 4 C -0.005389 5 C 0.070964 6 C -0.070494 7 C 0.096470 8 C 0.051059 9 H -0.045134 10 H -0.015651 11 H -0.045182 12 H -0.013617 13 H 0.007443 14 H -0.010679 15 H -0.000733 16 H 0.002255 17 H -0.027271 18 H -0.032571 19 H -0.003364 20 H -0.032569 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031548 2 C 0.064213 3 C -0.051722 4 C -0.006122 5 C 0.060285 6 C -0.063051 7 C 0.082853 8 C -0.054907 Electronic spatial extent (au): = 1883.2959 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1013 Y= -0.0824 Z= -0.0000 Tot= 0.1306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5183 YY= -46.8444 ZZ= -53.3247 XY= 0.0901 XZ= -0.0007 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0442 YY= 0.7180 ZZ= -5.7622 XY= 0.0901 XZ= -0.0007 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4393 YYY= 0.6230 ZZZ= 0.0004 XYY= 0.0075 XXY= -0.2003 XXZ= 0.0011 XZZ= 0.1801 YZZ= -0.5184 YYZ= -0.0003 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2161.1213 YYYY= -218.5708 ZZZZ= -68.5074 XXXY= 14.5331 XXXZ= -0.0007 YYYX= 4.2361 YYYZ= -0.0015 ZZZX= -0.0103 ZZZY= 0.0010 XXYY= -412.1170 XXZZ= -394.4937 YYZZ= -54.0067 XXYZ= 0.0049 YYXZ= 0.0032 ZZXY= -1.9952 N-N= 3.200618176166D+02 E-N=-1.361227449333D+03 KE= 3.088602460125D+02 Exact polarizability: 197.939 11.378 76.561 -0.002 0.001 42.582 Approx polarizability: 297.081 31.836 111.928 -0.003 0.000 60.303 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 --- -6.5999 -3.5228 -1.6672 -0.0007 -0.0003 -0.0002 Low frequencies --- 49.2900 102.8204 111.1367 Diagonal vibrational polarizability: 6.5023793 0.8390941 9.5662682 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 -- 49.2895 102.8203 111.1365 Red. masses -- 3.0199 3.3809 1.3642 Frc consts -- 0.0043 0.0211 0.0099 IR Inten -- 0.3960 0.1433 0.3342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.28 -0.01 0.19 -0.00 -0.00 0.00 0.03 2 6 0.00 -0.00 -0.05 -0.13 0.05 0.00 -0.00 0.00 -0.06 3 6 0.00 0.00 -0.21 -0.10 -0.10 0.00 -0.00 -0.00 -0.04 4 6 -0.00 0.00 -0.15 -0.00 -0.15 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.11 0.00 -0.18 -0.00 -0.00 -0.00 0.04 6 6 -0.00 0.00 -0.06 0.05 -0.12 -0.00 0.00 -0.00 0.14 7 6 -0.00 -0.00 0.06 0.01 0.02 0.00 0.00 0.00 -0.08 8 6 -0.00 -0.00 0.15 0.16 0.21 0.00 0.00 0.00 -0.01 9 1 -0.09 -0.02 0.22 0.14 0.32 0.00 0.19 0.30 -0.20 10 1 -0.00 -0.00 0.10 0.34 0.15 -0.00 0.00 0.00 0.41 11 1 0.09 0.02 0.22 0.14 0.32 0.00 -0.19 -0.29 -0.20 12 1 0.00 -0.00 0.10 -0.14 0.06 0.00 -0.00 0.00 -0.35 13 1 -0.00 0.00 -0.09 0.13 -0.15 -0.00 0.00 -0.00 0.39 14 1 0.00 0.00 -0.07 -0.01 -0.17 0.00 -0.00 -0.00 -0.02 15 1 -0.00 0.00 -0.13 0.04 -0.12 0.00 0.00 -0.00 -0.06 16 1 -0.00 0.00 -0.40 -0.18 -0.16 0.00 -0.00 -0.00 -0.10 17 1 0.00 0.00 -0.13 -0.26 0.09 0.00 -0.00 0.00 -0.13 18 1 0.15 -0.12 0.37 -0.03 0.26 0.00 -0.08 -0.18 -0.06 19 1 0.00 -0.00 0.36 0.11 0.15 -0.00 0.00 0.00 0.27 20 1 -0.15 0.12 0.37 -0.03 0.26 0.00 0.08 0.18 -0.06 4 5 6 A A A Frequencies -- 125.1298 196.6914 215.2736 Red. masses -- 1.1090 2.5447 1.3709 Frc consts -- 0.0102 0.0580 0.0374 IR Inten -- 0.0868 1.0948 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.04 0.00 -0.00 0.08 0.00 -0.00 -0.00 3 6 0.00 0.00 0.04 0.00 -0.00 -0.04 0.00 -0.00 -0.02 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.20 -0.00 -0.00 -0.05 5 6 0.00 0.00 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.03 6 6 0.00 0.00 -0.06 -0.00 0.00 0.13 -0.00 0.00 0.15 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.23 -0.00 0.00 -0.07 8 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.15 -0.00 -0.00 -0.03 9 1 -0.08 -0.06 0.10 0.27 -0.09 -0.34 -0.29 -0.31 0.24 10 1 -0.00 -0.00 -0.08 0.00 -0.00 -0.16 -0.00 -0.00 -0.50 11 1 0.08 0.06 0.10 -0.28 0.09 -0.34 0.29 0.31 0.24 12 1 0.00 -0.00 0.05 -0.00 0.00 0.39 0.00 0.00 -0.27 13 1 0.00 -0.00 -0.10 -0.00 0.00 -0.03 -0.00 0.00 0.36 14 1 0.00 0.00 -0.06 -0.00 0.00 -0.05 -0.00 0.00 -0.05 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.41 -0.00 -0.00 -0.17 16 1 0.00 0.00 0.06 0.00 -0.00 0.07 0.00 -0.00 -0.00 17 1 0.00 0.00 0.02 -0.00 -0.00 0.25 -0.00 -0.00 0.02 18 1 -0.33 -0.35 -0.30 -0.10 -0.05 -0.08 -0.00 -0.01 0.00 19 1 0.00 -0.00 0.53 0.00 0.00 0.10 0.00 0.00 0.02 20 1 0.33 0.35 -0.30 0.10 0.05 -0.08 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 219.1372 285.8023 351.1903 Red. masses -- 3.2314 3.6920 2.5401 Frc consts -- 0.0914 0.1777 0.1846 IR Inten -- 1.5695 3.9584 0.9205 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.16 -0.00 -0.17 -0.00 0.00 -0.00 0.00 -0.04 2 6 0.05 -0.07 -0.00 -0.14 0.02 -0.00 0.00 -0.00 0.21 3 6 0.06 -0.18 0.00 -0.10 -0.09 0.00 -0.00 -0.00 -0.20 4 6 -0.04 -0.13 0.00 0.02 -0.13 -0.00 -0.00 -0.00 -0.09 5 6 -0.08 0.04 -0.00 0.02 0.03 -0.00 -0.00 0.00 0.19 6 6 -0.04 0.11 -0.00 0.19 0.21 0.00 0.00 0.00 -0.05 7 6 -0.04 0.09 0.00 0.22 0.14 0.00 0.00 0.00 -0.10 8 6 -0.15 -0.03 0.00 0.02 -0.12 -0.00 0.00 -0.00 0.04 9 1 -0.13 -0.12 0.00 0.05 -0.31 0.00 -0.08 0.11 0.08 10 1 -0.28 0.01 0.00 -0.27 -0.03 -0.00 -0.00 0.00 0.15 11 1 -0.13 -0.12 -0.00 0.05 -0.31 -0.00 0.08 -0.11 0.08 12 1 0.02 0.07 0.00 0.38 0.10 -0.00 0.00 0.00 -0.05 13 1 -0.03 0.10 -0.00 0.24 0.19 0.00 0.00 0.00 -0.15 14 1 -0.19 0.07 0.00 -0.17 0.08 -0.00 -0.00 0.00 0.56 15 1 -0.13 -0.21 0.00 0.00 -0.14 -0.00 -0.00 -0.00 0.11 16 1 0.06 -0.18 -0.00 -0.18 -0.16 0.00 -0.00 -0.00 -0.25 17 1 -0.11 -0.02 -0.00 -0.17 0.02 -0.00 0.00 -0.00 0.46 18 1 0.22 0.30 0.00 -0.17 -0.04 -0.00 -0.19 0.11 -0.16 19 1 0.46 0.08 -0.00 -0.22 0.01 0.00 -0.00 0.00 -0.12 20 1 0.22 0.30 -0.00 -0.17 -0.04 0.00 0.19 -0.11 -0.16 10 11 12 A A A Frequencies -- 467.2885 492.0128 535.2079 Red. masses -- 3.1648 2.0583 3.0157 Frc consts -- 0.4072 0.2936 0.5090 IR Inten -- 0.4638 3.6537 16.2664 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.00 -0.00 -0.00 0.02 -0.12 0.03 0.00 2 6 -0.05 -0.09 -0.00 0.00 0.00 -0.13 0.08 0.19 0.00 3 6 -0.06 -0.03 0.00 0.00 -0.00 0.13 0.15 -0.15 -0.00 4 6 -0.12 0.04 -0.00 0.00 -0.00 -0.15 0.12 -0.15 0.00 5 6 -0.12 0.17 0.00 0.00 0.00 0.17 0.04 0.13 -0.00 6 6 -0.06 0.13 -0.00 -0.00 -0.00 -0.05 -0.09 0.04 0.00 7 6 0.05 -0.18 0.00 -0.00 0.00 -0.08 -0.08 -0.09 0.00 8 6 0.24 -0.07 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 9 1 0.21 0.13 -0.00 -0.08 0.11 0.06 -0.02 0.14 -0.00 10 1 0.54 -0.17 0.00 -0.00 0.00 0.12 0.18 -0.04 -0.00 11 1 0.21 0.13 0.00 0.08 -0.11 0.06 -0.02 0.14 0.00 12 1 0.18 -0.21 0.00 -0.00 0.00 0.12 -0.07 -0.09 -0.00 13 1 -0.25 0.17 -0.00 0.00 -0.00 -0.31 -0.28 0.09 0.00 14 1 -0.21 0.20 -0.00 0.00 0.00 0.26 -0.05 0.16 -0.00 15 1 -0.19 -0.02 -0.00 0.00 -0.00 -0.46 -0.08 -0.31 0.00 16 1 -0.01 0.01 0.00 0.00 -0.00 0.56 -0.04 -0.29 -0.00 17 1 -0.07 -0.08 -0.00 0.00 0.00 0.06 -0.04 0.22 -0.00 18 1 0.03 0.11 0.00 0.16 -0.14 0.12 -0.07 -0.22 -0.01 19 1 0.19 -0.04 0.00 -0.00 0.00 0.15 -0.50 0.16 0.00 20 1 0.03 0.11 -0.00 -0.16 0.14 0.12 -0.07 -0.22 0.01 13 14 15 A A A Frequencies -- 686.8384 733.3189 809.8088 Red. masses -- 3.5995 1.1414 1.5120 Frc consts -- 1.0005 0.3616 0.5842 IR Inten -- 5.7974 29.5027 2.3974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 2 6 -0.15 -0.18 0.00 -0.00 -0.00 -0.06 -0.00 0.00 -0.02 3 6 -0.12 -0.01 0.00 -0.00 0.00 -0.05 -0.00 0.00 -0.12 4 6 0.25 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.13 5 6 0.24 0.17 0.00 0.00 0.00 -0.06 0.00 0.00 -0.01 6 6 -0.03 0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.08 7 6 -0.06 -0.06 -0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.07 8 6 -0.08 0.05 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 9 1 -0.10 0.13 -0.00 0.08 -0.08 -0.04 -0.14 0.13 0.06 10 1 0.02 0.02 0.00 0.00 -0.00 -0.07 -0.00 0.00 0.09 11 1 -0.10 0.13 0.00 -0.08 0.08 -0.04 0.14 -0.13 0.06 12 1 -0.10 -0.05 0.00 0.00 -0.00 -0.27 -0.00 0.00 0.46 13 1 -0.27 0.08 -0.00 -0.00 0.00 0.19 -0.00 -0.00 -0.24 14 1 0.25 0.17 -0.00 0.00 0.00 0.32 0.00 -0.00 -0.45 15 1 0.30 0.04 -0.00 0.00 0.00 0.41 0.00 -0.00 -0.25 16 1 -0.20 -0.09 -0.00 0.00 -0.00 0.42 0.00 -0.00 0.26 17 1 -0.07 -0.21 -0.00 0.00 -0.00 0.56 0.00 -0.00 0.49 18 1 -0.07 0.26 0.01 0.13 -0.13 0.06 0.08 -0.07 0.03 19 1 0.40 -0.17 -0.00 0.00 -0.00 0.10 -0.00 0.00 0.05 20 1 -0.07 0.26 -0.01 -0.13 0.13 0.06 -0.08 0.07 0.03 16 17 18 A A A Frequencies -- 855.7988 925.3484 951.1955 Red. masses -- 1.7003 2.6692 1.6526 Frc consts -- 0.7337 1.3466 0.8810 IR Inten -- 8.3589 1.9707 39.9932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.21 -0.11 -0.00 0.10 -0.04 -0.00 2 6 -0.00 -0.00 -0.01 -0.05 0.15 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.07 -0.15 0.11 0.00 -0.07 -0.01 0.00 4 6 0.00 -0.00 -0.08 0.04 -0.11 -0.00 0.02 -0.00 -0.00 5 6 0.00 0.00 -0.12 0.00 -0.07 -0.00 0.01 0.07 0.00 6 6 -0.00 0.00 0.17 0.01 0.10 0.00 -0.05 -0.07 -0.00 7 6 -0.00 0.00 -0.08 0.01 -0.05 -0.00 -0.03 0.06 0.00 8 6 0.00 -0.00 -0.03 -0.08 -0.00 0.00 0.14 0.01 -0.00 9 1 -0.16 0.14 0.06 -0.10 0.26 -0.02 0.17 -0.40 0.04 10 1 -0.00 0.00 0.10 0.25 -0.11 0.00 -0.37 0.17 -0.00 11 1 0.16 -0.14 0.06 -0.10 0.26 0.02 0.17 -0.40 -0.04 12 1 -0.00 0.00 0.45 0.23 -0.11 -0.00 -0.39 0.15 0.00 13 1 -0.00 -0.00 -0.34 -0.03 0.10 -0.00 -0.19 -0.03 0.00 14 1 -0.00 0.00 0.42 -0.18 -0.02 0.00 0.05 0.06 -0.00 15 1 -0.00 0.00 0.56 0.18 0.00 -0.00 -0.03 -0.03 0.00 16 1 -0.00 0.00 -0.10 -0.33 -0.02 0.00 -0.19 -0.10 -0.00 17 1 -0.00 0.00 -0.10 -0.06 0.15 -0.00 -0.15 0.08 0.00 18 1 -0.01 0.00 -0.00 0.23 -0.33 -0.02 0.11 -0.19 -0.01 19 1 0.00 -0.00 -0.00 -0.01 -0.05 -0.00 -0.06 0.01 0.00 20 1 0.01 -0.00 -0.00 0.23 -0.33 0.02 0.11 -0.19 0.01 19 20 21 A A A Frequencies -- 970.1044 1009.3759 1009.5229 Red. masses -- 1.2723 1.9660 1.1438 Frc consts -- 0.7055 1.1802 0.6868 IR Inten -- 6.7717 0.9227 13.0593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.08 0.05 -0.00 0.00 0.00 0.02 2 6 -0.00 0.00 0.04 -0.05 -0.05 -0.00 -0.00 -0.00 0.05 3 6 -0.00 -0.00 -0.06 -0.02 -0.14 0.01 -0.00 -0.01 -0.08 4 6 -0.00 0.00 0.09 -0.06 0.15 0.00 -0.00 0.01 -0.02 5 6 0.00 0.00 -0.09 0.04 0.08 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.06 0.08 -0.06 0.00 0.00 -0.00 -0.04 7 6 -0.00 0.00 0.02 0.05 -0.04 0.00 0.00 -0.00 -0.02 8 6 0.00 0.00 0.01 -0.08 0.03 0.00 -0.00 0.00 -0.01 9 1 0.03 -0.04 -0.01 -0.08 0.14 -0.01 -0.04 0.04 0.01 10 1 -0.00 0.00 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.00 11 1 -0.03 0.04 -0.01 -0.09 0.14 0.01 0.03 -0.03 0.01 12 1 -0.00 0.00 -0.37 0.14 -0.06 -0.03 0.01 -0.00 0.36 13 1 -0.00 -0.00 -0.44 0.17 -0.09 -0.03 0.01 -0.00 0.44 14 1 0.00 0.00 0.48 0.28 0.01 -0.00 0.01 0.00 0.02 15 1 -0.00 -0.00 -0.46 -0.14 0.10 -0.01 -0.01 0.00 0.15 16 1 -0.00 -0.00 0.32 0.04 -0.09 -0.05 0.00 -0.00 0.63 17 1 -0.00 0.00 -0.29 -0.50 0.08 0.03 -0.02 0.00 -0.48 18 1 -0.06 0.06 -0.02 0.09 -0.32 -0.04 -0.06 0.04 -0.02 19 1 -0.00 0.00 -0.03 -0.40 0.20 0.00 -0.02 0.01 -0.03 20 1 0.06 -0.06 -0.02 0.08 -0.31 0.05 0.06 -0.07 -0.01 22 23 24 A A A Frequencies -- 1028.4805 1068.2589 1072.6711 Red. masses -- 1.1478 1.4910 1.5213 Frc consts -- 0.7154 1.0025 1.0313 IR Inten -- 8.7496 0.2220 0.0056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.03 -0.00 0.00 -0.14 0.00 0.00 0.00 3 6 0.00 0.00 0.04 -0.00 -0.00 0.01 -0.00 0.00 0.00 4 6 0.00 -0.00 0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.07 0.00 0.00 0.01 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.03 7 6 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.15 8 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.15 9 1 -0.05 0.05 0.01 0.01 -0.01 -0.00 0.50 -0.31 -0.18 10 1 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.31 11 1 0.05 -0.05 0.01 -0.01 0.01 -0.00 -0.50 0.31 -0.18 12 1 0.00 0.00 0.37 0.00 -0.00 -0.00 0.00 0.00 0.31 13 1 -0.00 0.00 0.50 0.00 -0.00 -0.01 -0.00 -0.00 -0.07 14 1 -0.00 0.00 0.52 0.00 0.00 -0.05 -0.00 0.00 0.01 15 1 0.00 0.00 -0.45 -0.00 -0.00 0.04 -0.00 -0.00 -0.03 16 1 -0.00 0.00 -0.27 0.00 -0.00 0.13 -0.00 -0.00 -0.02 17 1 0.00 -0.00 0.19 0.00 -0.00 0.26 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 -0.50 0.32 -0.18 0.01 -0.01 0.00 19 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.32 0.00 -0.00 0.01 20 1 -0.00 0.00 -0.00 0.50 -0.32 -0.18 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1102.4530 1133.1664 1199.2752 Red. masses -- 2.4634 1.8704 2.2341 Frc consts -- 1.7640 1.4151 1.8932 IR Inten -- 0.0626 1.1589 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.00 -0.01 -0.10 -0.00 0.02 0.08 0.00 2 6 -0.00 -0.11 -0.00 -0.03 0.12 0.00 0.02 -0.09 -0.00 3 6 -0.00 -0.01 0.00 0.01 -0.08 -0.00 -0.05 0.14 0.00 4 6 0.07 0.02 -0.00 -0.02 0.06 0.00 0.02 -0.13 -0.00 5 6 0.04 -0.12 0.00 0.00 0.05 -0.00 -0.01 0.15 -0.00 6 6 -0.12 0.11 -0.00 -0.01 -0.06 0.00 0.06 -0.14 0.00 7 6 -0.12 0.15 -0.00 -0.05 0.14 -0.00 -0.02 0.08 -0.00 8 6 0.08 -0.14 0.00 0.01 -0.12 0.00 -0.02 -0.07 0.00 9 1 0.09 0.03 -0.03 0.02 0.13 -0.05 -0.00 0.10 -0.04 10 1 0.41 -0.25 -0.00 0.41 -0.25 0.00 0.25 -0.16 0.00 11 1 0.09 0.03 0.03 0.02 0.13 0.05 -0.00 0.10 0.04 12 1 -0.05 0.14 -0.00 0.06 0.12 -0.00 -0.13 0.11 -0.00 13 1 -0.05 0.10 -0.00 0.31 -0.14 0.00 0.30 -0.20 0.00 14 1 0.13 -0.15 0.00 0.32 -0.04 0.00 -0.25 0.22 -0.00 15 1 0.35 0.23 0.00 -0.19 -0.07 0.00 -0.31 -0.37 -0.00 16 1 0.18 0.12 0.00 -0.22 -0.25 0.00 0.03 0.21 -0.00 17 1 -0.23 -0.05 0.00 0.02 0.10 0.00 0.24 -0.16 -0.00 18 1 0.01 -0.20 -0.05 0.00 0.16 0.05 0.00 -0.11 -0.04 19 1 -0.36 0.21 0.00 0.37 -0.23 -0.00 -0.29 0.18 0.00 20 1 0.01 -0.20 0.05 0.00 0.16 -0.05 0.00 -0.11 0.04 28 29 30 A A A Frequencies -- 1277.7111 1307.6150 1328.9852 Red. masses -- 1.1512 1.2482 1.2194 Frc consts -- 1.1073 1.2574 1.2689 IR Inten -- 0.8896 2.3054 3.8646 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 -0.04 -0.00 -0.00 0.03 0.00 2 6 0.02 -0.03 -0.00 -0.05 0.02 0.00 0.02 -0.01 -0.00 3 6 -0.03 0.03 0.00 0.02 0.05 0.00 -0.03 -0.04 0.00 4 6 -0.03 -0.01 0.00 0.01 -0.08 -0.00 0.04 0.01 0.00 5 6 0.03 -0.03 0.00 0.01 0.03 -0.00 -0.06 0.04 -0.00 6 6 -0.06 0.04 -0.00 -0.06 0.03 -0.00 -0.05 -0.02 -0.00 7 6 0.01 0.00 0.00 -0.04 -0.03 0.00 -0.05 -0.02 0.00 8 6 0.01 0.03 -0.00 0.02 0.03 -0.00 0.03 0.04 -0.00 9 1 0.01 -0.04 0.01 0.02 -0.10 0.03 0.01 -0.12 0.03 10 1 -0.07 0.05 -0.00 -0.08 0.06 -0.00 -0.07 0.06 -0.00 11 1 0.01 -0.04 -0.01 0.02 -0.10 -0.03 0.01 -0.12 -0.03 12 1 0.33 -0.07 0.00 0.29 -0.11 0.00 0.40 -0.13 0.00 13 1 -0.11 0.05 0.00 0.40 -0.09 0.00 0.55 -0.17 0.00 14 1 0.57 -0.19 0.00 0.30 -0.07 0.00 -0.15 0.07 -0.00 15 1 -0.35 -0.26 -0.00 -0.12 -0.18 -0.00 0.39 0.28 0.00 16 1 -0.29 -0.16 0.00 0.45 0.38 -0.00 -0.19 -0.17 0.00 17 1 0.37 -0.13 -0.00 -0.40 0.12 0.00 0.30 -0.09 -0.00 18 1 -0.01 -0.02 -0.02 0.01 0.02 0.01 0.01 -0.06 -0.01 19 1 -0.15 0.09 0.00 0.10 -0.07 -0.00 -0.03 0.04 -0.00 20 1 -0.01 -0.02 0.02 0.01 0.02 -0.01 0.01 -0.06 0.01 31 32 33 A A A Frequencies -- 1351.6263 1407.5122 1440.7426 Red. masses -- 1.3425 1.3255 1.2517 Frc consts -- 1.4450 1.5472 1.5308 IR Inten -- 3.0985 7.8855 9.6005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 0.05 0.00 -0.00 0.00 0.00 2 6 0.00 -0.01 -0.00 -0.03 0.05 0.00 -0.00 0.00 0.00 3 6 0.02 0.01 -0.00 -0.05 -0.07 -0.00 -0.00 -0.00 -0.00 4 6 0.01 -0.00 0.00 -0.06 -0.07 -0.00 -0.01 0.01 -0.00 5 6 -0.00 0.01 -0.00 -0.01 0.05 -0.00 0.01 -0.01 0.00 6 6 -0.05 -0.12 0.00 0.01 -0.03 0.00 0.01 0.01 -0.00 7 6 0.04 0.10 -0.00 0.04 0.02 -0.00 0.00 -0.02 0.00 8 6 -0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.11 0.09 0.00 9 1 0.05 -0.01 -0.03 0.02 0.05 -0.03 0.36 -0.39 -0.24 10 1 0.02 0.01 0.00 0.02 -0.02 0.00 0.52 -0.13 -0.00 11 1 0.05 -0.01 0.03 0.02 0.05 0.03 0.36 -0.39 0.24 12 1 0.72 -0.07 0.00 -0.03 0.04 -0.00 -0.06 -0.01 -0.00 13 1 -0.55 -0.00 -0.00 -0.24 0.03 -0.00 0.01 0.02 -0.00 14 1 -0.26 0.08 -0.00 0.34 -0.05 0.00 -0.03 0.01 -0.00 15 1 0.05 0.03 0.00 0.28 0.20 0.00 -0.04 -0.02 -0.00 16 1 0.04 0.03 0.00 0.40 0.28 -0.00 0.00 0.00 -0.00 17 1 -0.21 0.05 0.00 0.45 -0.09 -0.00 0.02 -0.01 -0.00 18 1 -0.01 0.02 0.01 0.15 -0.22 0.08 0.01 -0.01 0.01 19 1 0.03 -0.02 -0.00 0.24 -0.05 -0.00 0.01 -0.00 -0.00 20 1 -0.01 0.02 -0.01 0.15 -0.22 -0.08 0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 1446.5550 1493.4064 1506.8993 Red. masses -- 1.2719 1.5767 1.0455 Frc consts -- 1.5681 2.0718 1.3987 IR Inten -- 2.9094 5.8885 5.8118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 0.00 -0.04 -0.01 0.00 0.00 -0.00 0.00 2 6 0.01 -0.04 -0.00 0.10 -0.05 -0.00 -0.00 0.00 0.00 3 6 0.02 0.04 0.00 0.02 0.09 0.00 -0.00 -0.00 -0.00 4 6 0.03 0.03 0.00 -0.03 -0.10 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.00 -0.10 0.07 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 7 6 -0.02 -0.01 -0.00 0.06 -0.00 0.00 -0.00 -0.00 -0.02 8 6 0.01 0.00 -0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.06 9 1 -0.02 -0.01 0.02 0.15 0.10 -0.14 -0.01 -0.49 0.05 10 1 -0.01 0.01 -0.00 -0.08 0.01 0.00 0.00 0.00 0.72 11 1 -0.02 -0.01 -0.02 0.15 0.10 0.14 0.01 0.49 0.05 12 1 0.01 -0.02 0.00 -0.13 0.05 0.00 0.00 -0.00 0.04 13 1 0.07 -0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 14 1 -0.15 0.02 -0.00 0.46 -0.10 0.00 -0.00 -0.00 0.00 15 1 -0.21 -0.15 -0.00 0.39 0.22 0.00 -0.00 -0.00 -0.00 16 1 -0.16 -0.11 0.00 -0.34 -0.18 0.00 0.00 0.00 0.00 17 1 -0.15 0.00 0.00 -0.43 0.10 0.00 0.00 -0.00 -0.00 18 1 0.38 -0.31 0.27 0.08 0.08 0.10 -0.00 -0.00 -0.00 19 1 0.43 -0.11 -0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.01 20 1 0.38 -0.31 -0.27 0.08 0.08 -0.10 0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 1510.4002 1517.3477 1522.0764 Red. masses -- 1.0446 1.0867 1.1000 Frc consts -- 1.4041 1.4741 1.5015 IR Inten -- 5.8269 1.6359 15.8696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 0.02 0.05 -0.00 0.00 0.03 -0.00 2 6 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 0.02 -0.01 -0.00 3 6 -0.00 -0.00 0.00 0.04 0.02 -0.00 0.02 0.03 0.00 4 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.03 -0.00 5 6 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.03 0.02 -0.00 6 6 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.04 -0.01 0.00 7 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 8 6 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.04 -0.00 9 1 0.00 -0.00 0.00 0.20 0.14 -0.17 -0.36 -0.25 0.31 10 1 0.00 0.00 0.01 -0.19 0.05 0.00 0.38 -0.10 -0.00 11 1 -0.00 0.00 0.00 0.20 0.14 0.17 -0.36 -0.25 -0.31 12 1 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.03 0.02 -0.00 13 1 0.00 -0.00 0.00 0.04 -0.01 0.00 -0.10 0.03 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.14 -0.03 0.00 15 1 0.00 0.00 0.01 -0.04 -0.04 0.00 0.09 0.06 0.00 16 1 -0.00 -0.00 0.01 -0.05 -0.06 0.00 -0.10 -0.06 0.00 17 1 0.00 -0.00 0.04 -0.03 -0.00 0.00 -0.12 0.03 0.00 18 1 0.00 0.49 0.05 -0.35 -0.29 -0.31 -0.18 -0.13 -0.15 19 1 0.00 -0.00 0.71 0.40 -0.10 -0.00 0.21 -0.05 -0.00 20 1 -0.00 -0.49 0.05 -0.35 -0.29 0.31 -0.18 -0.13 0.15 40 41 42 A A A Frequencies -- 1650.2193 1712.0419 1721.6377 Red. masses -- 5.7735 5.1213 5.1600 Frc consts -- 9.2634 8.8441 9.0112 IR Inten -- 2.3874 1.6265 16.9485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.05 -0.01 -0.00 0.02 -0.01 -0.00 2 6 0.25 0.01 -0.00 -0.35 -0.02 0.00 -0.14 -0.01 0.00 3 6 -0.13 -0.01 0.00 0.36 0.13 -0.00 0.13 0.05 -0.00 4 6 -0.36 -0.11 -0.00 -0.22 -0.09 -0.00 0.02 -0.01 0.00 5 6 0.40 0.03 0.00 0.17 0.01 0.00 -0.14 0.02 -0.00 6 6 0.08 0.03 -0.00 -0.10 -0.00 -0.00 0.40 0.01 0.00 7 6 -0.21 0.00 -0.00 0.07 0.01 -0.00 -0.39 -0.02 -0.00 8 6 0.04 -0.02 0.00 -0.01 -0.00 -0.00 0.05 -0.01 0.00 9 1 0.10 0.02 -0.05 -0.04 0.01 0.02 0.16 -0.03 -0.08 10 1 -0.15 0.05 0.00 0.03 -0.01 0.00 -0.17 0.06 0.00 11 1 0.10 0.02 0.05 -0.04 0.01 -0.02 0.16 -0.03 0.08 12 1 0.23 -0.13 0.00 -0.07 0.05 -0.00 0.37 -0.25 0.00 13 1 0.11 0.04 0.00 0.16 -0.07 0.00 -0.39 0.25 -0.00 14 1 -0.27 0.26 -0.00 -0.14 0.11 -0.00 0.24 -0.10 0.00 15 1 0.10 0.28 -0.00 0.25 0.28 -0.00 0.06 0.02 -0.00 16 1 -0.17 -0.01 -0.00 -0.22 -0.36 -0.00 -0.03 -0.08 -0.00 17 1 -0.24 0.17 0.00 0.24 -0.23 -0.00 0.08 -0.09 -0.00 18 1 -0.14 -0.00 -0.07 0.17 -0.02 0.10 0.06 -0.01 0.03 19 1 0.18 -0.06 -0.00 -0.21 0.08 0.00 -0.08 0.03 0.00 20 1 -0.14 -0.00 0.07 0.17 -0.02 -0.10 0.06 -0.01 -0.03 43 44 45 A A A Frequencies -- 3025.3679 3031.3080 3068.0047 Red. masses -- 1.0381 1.0410 1.0996 Frc consts -- 5.5980 5.6357 6.0983 IR Inten -- 57.8565 41.7049 25.7342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.05 -0.01 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.05 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 9 1 -0.36 -0.09 -0.53 0.01 0.00 0.02 0.42 0.10 0.56 10 1 0.14 0.37 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 11 1 -0.37 -0.09 0.53 0.01 0.00 -0.02 -0.42 -0.10 0.56 12 1 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 0.00 -0.00 18 1 -0.01 -0.00 0.02 -0.38 -0.09 0.54 0.00 0.00 -0.00 19 1 0.00 0.01 -0.00 0.11 0.30 -0.00 0.00 0.00 0.00 20 1 -0.01 -0.00 -0.02 -0.38 -0.09 -0.54 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 3071.5458 3114.0281 3132.7458 Red. masses -- 1.0996 1.0979 1.0928 Frc consts -- 6.1124 6.2728 6.3191 IR Inten -- 25.0782 9.2439 3.7820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 -0.00 -0.00 0.00 -0.04 -0.07 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.04 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 7 6 0.00 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.05 -0.07 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 0.00 0.14 0.02 0.21 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.29 0.83 -0.00 -0.00 -0.01 0.00 11 1 -0.00 -0.00 0.00 0.14 0.02 -0.21 -0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 -0.07 -0.29 0.00 -0.00 -0.02 0.00 13 1 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.07 0.00 14 1 0.00 0.00 -0.00 0.01 0.03 -0.00 0.04 0.13 -0.00 15 1 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.11 -0.15 0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.14 0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.42 -0.00 18 1 -0.42 -0.10 0.56 0.00 0.00 -0.00 0.09 0.01 -0.15 19 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.26 0.76 -0.00 20 1 0.42 0.10 0.56 0.00 0.00 0.00 0.09 0.01 0.15 49 50 51 A A A Frequencies -- 3140.7510 3147.4513 3151.0375 Red. masses -- 1.0900 1.0876 1.0866 Frc consts -- 6.3350 6.3477 6.3568 IR Inten -- 21.6354 0.9388 34.4691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.02 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.06 -0.00 3 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.03 0.00 4 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 5 6 0.01 0.02 -0.00 -0.02 -0.06 0.00 -0.01 -0.03 0.00 6 6 0.01 0.01 -0.00 0.01 0.03 -0.00 -0.00 -0.01 0.00 7 6 -0.02 -0.08 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 8 6 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.05 0.01 0.08 0.01 -0.00 0.01 0.01 0.00 0.01 10 1 0.08 0.24 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 11 1 0.05 0.01 -0.08 0.01 -0.00 -0.01 0.01 0.00 -0.01 12 1 0.22 0.89 -0.00 0.04 0.14 -0.00 0.03 0.11 -0.00 13 1 -0.03 -0.12 0.00 -0.10 -0.38 0.00 0.03 0.11 -0.00 14 1 -0.06 -0.21 0.00 0.22 0.75 -0.00 0.09 0.32 -0.00 15 1 -0.03 0.04 -0.00 0.14 -0.19 0.00 0.08 -0.10 0.00 16 1 -0.01 0.01 0.00 -0.14 0.18 0.00 0.25 -0.33 -0.00 17 1 -0.01 -0.04 -0.00 -0.02 -0.08 -0.00 0.20 0.69 0.00 18 1 0.00 0.00 -0.00 -0.03 -0.00 0.05 0.05 0.01 -0.08 19 1 0.01 0.03 -0.00 -0.09 -0.27 0.00 0.12 0.34 -0.00 20 1 0.00 0.00 0.00 -0.03 -0.00 -0.05 0.05 0.01 0.08 52 53 54 A A A Frequencies -- 3162.6584 3176.4977 3185.4596 Red. masses -- 1.0883 1.0905 1.0901 Frc consts -- 6.4137 6.4832 6.5171 IR Inten -- 4.9406 9.8142 60.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 0.01 0.03 0.00 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 3 6 -0.01 0.01 0.00 0.04 -0.05 -0.00 0.03 -0.03 -0.00 4 6 -0.00 0.00 -0.00 -0.03 0.03 -0.00 0.04 -0.05 0.00 5 6 -0.01 -0.03 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.00 6 6 -0.02 -0.07 0.00 -0.01 -0.03 0.00 -0.00 -0.01 0.00 7 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.05 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 11 1 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.04 0.16 -0.00 0.01 0.03 -0.00 0.01 0.03 -0.00 13 1 0.20 0.78 -0.00 0.09 0.34 -0.00 0.04 0.18 -0.00 14 1 0.09 0.31 -0.00 -0.05 -0.15 0.00 0.08 0.26 -0.00 15 1 0.05 -0.06 0.00 0.30 -0.38 0.00 -0.49 0.64 -0.00 16 1 0.13 -0.17 -0.00 -0.43 0.56 0.00 -0.27 0.35 0.00 17 1 -0.10 -0.36 -0.00 0.10 0.33 0.00 0.04 0.16 0.00 18 1 -0.02 -0.00 0.03 0.01 0.00 -0.01 0.01 0.00 -0.02 19 1 -0.04 -0.12 0.00 -0.01 -0.02 0.00 0.05 0.13 -0.00 20 1 -0.02 -0.00 -0.03 0.01 0.00 0.01 0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 212.765623 2787.550512 2978.029512 X 0.999969 -0.007867 -0.000002 Y 0.007867 0.999969 0.000004 Z 0.000002 -0.000004 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40709 0.03107 0.02908 Rotational constants (GHZ): 8.48230 0.64743 0.60602 Zero-point vibrational energy 462405.9 (Joules/Mol) 110.51766 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.92 147.94 159.90 180.03 283.00 (Kelvin) 309.73 315.29 411.21 505.28 672.32 707.90 770.04 988.21 1055.08 1165.13 1231.30 1331.37 1368.56 1395.76 1452.27 1452.48 1479.75 1536.99 1543.33 1586.18 1630.37 1725.49 1838.34 1881.37 1912.11 1944.69 2025.10 2072.91 2081.27 2148.68 2168.09 2173.13 2183.12 2189.93 2374.30 2463.25 2477.05 4352.83 4361.38 4414.17 4419.27 4480.39 4507.32 4518.84 4528.48 4533.64 4550.36 4570.27 4583.17 Zero-point correction= 0.176121 (Hartree/Particle) Thermal correction to Energy= 0.185839 Thermal correction to Enthalpy= 0.186784 Thermal correction to Gibbs Free Energy= 0.141030 Sum of electronic and zero-point Energies= -311.857190 Sum of electronic and thermal Energies= -311.847471 Sum of electronic and thermal Enthalpies= -311.846527 Sum of electronic and thermal Free Energies= -311.892281 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.616 34.148 96.297 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 28.959 Vibrational 114.839 28.187 27.388 Vibration 1 0.595 1.978 4.846 Vibration 2 0.605 1.947 3.400 Vibration 3 0.607 1.940 3.249 Vibration 4 0.610 1.928 3.020 Vibration 5 0.636 1.844 2.164 Vibration 6 0.645 1.818 1.998 Vibration 7 0.647 1.812 1.966 Vibration 8 0.684 1.700 1.499 Vibration 9 0.728 1.573 1.161 Vibration 10 0.825 1.323 0.745 Vibration 11 0.848 1.268 0.678 Vibration 12 0.890 1.172 0.576 Q Log10(Q) Ln(Q) Total Bot 0.135130D-64 -64.869247 -149.366961 Total V=0 0.138282D+17 16.140766 37.165488 Vib (Bot) 0.643021D-78 -78.191775 -180.043215 Vib (Bot) 1 0.419434D+01 0.622664 1.433736 Vib (Bot) 2 0.199488D+01 0.299916 0.690583 Vib (Bot) 3 0.184244D+01 0.265392 0.611088 Vib (Bot) 4 0.163118D+01 0.212502 0.489305 Vib (Bot) 5 0.101502D+01 0.006474 0.014907 Vib (Bot) 6 0.920650D+00 -0.035905 -0.082675 Vib (Bot) 7 0.902973D+00 -0.044325 -0.102063 Vib (Bot) 8 0.670632D+00 -0.173516 -0.399534 Vib (Bot) 9 0.524948D+00 -0.279884 -0.644456 Vib (Bot) 10 0.361787D+00 -0.441548 -1.016701 Vib (Bot) 11 0.336402D+00 -0.473141 -1.089448 Vib (Bot) 12 0.297364D+00 -0.526711 -1.212797 Vib (V=0) 0.658019D+03 2.818238 6.489234 Vib (V=0) 1 0.472404D+01 0.674313 1.552664 Vib (V=0) 2 0.255658D+01 0.407660 0.938672 Vib (V=0) 3 0.240908D+01 0.381850 0.879243 Vib (V=0) 4 0.220609D+01 0.343624 0.791223 Vib (V=0) 5 0.163149D+01 0.212584 0.489492 Vib (V=0) 6 0.154766D+01 0.189676 0.436746 Vib (V=0) 7 0.153216D+01 0.185305 0.426680 Vib (V=0) 8 0.133651D+01 0.125972 0.290061 Vib (V=0) 9 0.122496D+01 0.088123 0.202910 Vib (V=0) 10 0.111716D+01 0.048116 0.110792 Vib (V=0) 11 0.110263D+01 0.042431 0.097701 Vib (V=0) 12 0.108174D+01 0.034124 0.078574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.475743D+06 5.677372 13.072633 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004525 -0.000001560 0.000004843 2 6 0.000009439 -0.000002247 -0.000001419 3 6 -0.000015042 0.000001496 -0.000006591 4 6 0.000008650 -0.000002115 0.000000997 5 6 -0.000009774 0.000000208 -0.000003191 6 6 0.000008477 0.000003351 0.000004796 7 6 -0.000005318 -0.000000217 -0.000000162 8 6 -0.000000345 -0.000003508 -0.000001743 9 1 -0.000001102 0.000002355 0.000000994 10 1 0.000000110 -0.000000823 0.000000349 11 1 0.000001259 0.000002118 0.000000621 12 1 0.000000634 -0.000002860 0.000000120 13 1 -0.000001282 -0.000001241 0.000000025 14 1 0.000002370 0.000000546 0.000000640 15 1 -0.000000494 0.000000992 -0.000001374 16 1 0.000002575 0.000001012 0.000000268 17 1 -0.000001228 0.000000891 -0.000000657 18 1 -0.000002314 0.000001414 0.000000186 19 1 -0.000000219 0.000000121 0.000000424 20 1 -0.000000921 0.000000070 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015042 RMS 0.000003666 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009859 RMS 0.000002022 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00114 0.00221 0.00516 0.00734 0.01619 Eigenvalues --- 0.01752 0.01827 0.02201 0.02340 0.02639 Eigenvalues --- 0.02850 0.02968 0.03118 0.05821 0.05913 Eigenvalues --- 0.06030 0.06081 0.10792 0.11333 0.11837 Eigenvalues --- 0.12139 0.12554 0.12606 0.13127 0.13747 Eigenvalues --- 0.14395 0.14589 0.14631 0.14976 0.16349 Eigenvalues --- 0.17654 0.18113 0.18919 0.22790 0.24825 Eigenvalues --- 0.31744 0.31992 0.32793 0.32864 0.33784 Eigenvalues --- 0.34043 0.34146 0.34667 0.34989 0.35065 Eigenvalues --- 0.35162 0.35360 0.35500 0.35984 0.36278 Eigenvalues --- 0.36437 0.58515 0.60612 0.61117 Angle between quadratic step and forces= 72.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034645 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83643 -0.00001 0.00000 -0.00002 -0.00002 2.83641 R2 2.07651 0.00000 0.00000 0.00001 0.00001 2.07651 R3 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R4 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 R5 2.54976 -0.00001 0.00000 -0.00002 -0.00002 2.54974 R6 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R7 2.74215 0.00000 0.00000 0.00002 0.00002 2.74217 R8 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 R9 2.56490 -0.00000 0.00000 -0.00001 -0.00001 2.56489 R10 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R11 2.74139 0.00000 0.00000 0.00001 0.00001 2.74140 R12 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R13 2.54374 -0.00000 0.00000 -0.00001 -0.00001 2.54373 R14 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R15 2.83192 -0.00000 0.00000 -0.00000 -0.00000 2.83192 R16 2.06277 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.07701 0.00000 0.00000 0.00001 0.00001 2.07702 R18 2.06976 -0.00000 0.00000 -0.00000 -0.00000 2.06976 R19 2.07703 -0.00000 0.00000 -0.00001 -0.00001 2.07702 A1 1.93260 -0.00000 0.00000 -0.00001 -0.00001 1.93259 A2 1.97552 0.00000 0.00000 0.00001 0.00001 1.97553 A3 1.93261 -0.00000 0.00000 -0.00001 -0.00001 1.93259 A4 1.88073 0.00000 0.00000 0.00002 0.00002 1.88075 A5 1.85666 0.00000 0.00000 -0.00001 -0.00001 1.85665 A6 1.88075 0.00000 0.00000 0.00001 0.00001 1.88075 A7 2.23339 0.00000 0.00000 0.00001 0.00001 2.23340 A8 2.00490 -0.00000 0.00000 -0.00001 -0.00001 2.00489 A9 2.04489 -0.00000 0.00000 0.00000 0.00000 2.04490 A10 2.21010 0.00000 0.00000 0.00001 0.00001 2.21011 A11 2.03780 0.00000 0.00000 0.00002 0.00002 2.03782 A12 2.03529 -0.00000 0.00000 -0.00003 -0.00003 2.03526 A13 2.20870 -0.00000 0.00000 -0.00001 -0.00001 2.20869 A14 2.03700 -0.00000 0.00000 -0.00000 -0.00000 2.03700 A15 2.03748 0.00000 0.00000 0.00001 0.00001 2.03749 A16 2.22577 0.00000 0.00000 0.00003 0.00003 2.22579 A17 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 A18 2.00984 -0.00000 0.00000 -0.00003 -0.00003 2.00981 A19 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A20 2.06118 -0.00000 0.00000 -0.00000 -0.00000 2.06118 A21 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 A22 2.18576 0.00000 0.00000 0.00001 0.00001 2.18577 A23 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 A24 2.02934 -0.00000 0.00000 -0.00001 -0.00001 2.02933 A25 1.94274 -0.00000 0.00000 -0.00001 -0.00001 1.94273 A26 1.94850 0.00000 0.00000 0.00000 0.00000 1.94851 A27 1.94271 0.00000 0.00000 0.00002 0.00002 1.94273 A28 1.88490 -0.00000 0.00000 -0.00003 -0.00003 1.88488 A29 1.85630 -0.00000 0.00000 -0.00001 -0.00001 1.85629 A30 1.88486 -0.00000 0.00000 0.00002 0.00002 1.88488 D1 -2.11386 -0.00000 0.00000 -0.00018 -0.00018 -2.11404 D2 1.02773 -0.00000 0.00000 -0.00018 -0.00018 1.02755 D3 0.00016 -0.00000 0.00000 -0.00016 -0.00016 -0.00000 D4 -3.14143 -0.00000 0.00000 -0.00016 -0.00016 3.14159 D5 2.11420 0.00000 0.00000 -0.00015 -0.00015 2.11404 D6 -1.02740 0.00000 0.00000 -0.00015 -0.00015 -1.02755 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D9 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D11 3.14139 0.00000 0.00000 0.00021 0.00021 -3.14159 D12 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D13 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D14 3.14132 0.00000 0.00000 0.00027 0.00027 -3.14159 D15 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D16 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D18 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D19 3.14157 -0.00000 0.00000 0.00002 0.00002 -3.14159 D20 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D21 -0.00003 -0.00000 0.00000 0.00003 0.00003 0.00000 D22 3.14151 0.00000 0.00000 0.00008 0.00008 -3.14159 D23 -3.14153 -0.00000 0.00000 -0.00007 -0.00007 -3.14159 D24 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 0.00012 -0.00000 0.00000 -0.00012 -0.00012 0.00000 D26 -3.14154 -0.00000 0.00000 -0.00005 -0.00005 -3.14159 D27 -2.10858 0.00000 0.00000 0.00081 0.00081 -2.10777 D28 -0.00077 0.00000 0.00000 0.00077 0.00077 0.00000 D29 2.10696 0.00000 0.00000 0.00081 0.00081 2.10777 D30 1.03308 0.00000 0.00000 0.00075 0.00075 1.03382 D31 3.14088 0.00000 0.00000 0.00071 0.00071 -3.14159 D32 -1.03458 0.00000 0.00000 0.00075 0.00075 -1.03382 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-5.398617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R6 R(2,17) 1.09 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4511 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0882 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3573 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0876 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4507 -DE/DX = 0.0 ! ! R12 R(5,14) 1.09 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3461 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4986 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0916 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0991 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0953 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.7301 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.1887 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.7303 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.7582 -DE/DX = 0.0 ! ! A5 A(18,1,20) 106.3787 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.7589 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9639 -DE/DX = 0.0 ! ! A8 A(1,2,17) 114.8723 -DE/DX = 0.0 ! ! A9 A(3,2,17) 117.1637 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.6293 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.7571 -DE/DX = 0.0 ! ! A12 A(4,3,16) 116.6136 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.5494 -DE/DX = 0.0 ! ! A14 A(3,4,15) 116.7118 -DE/DX = 0.0 ! ! A15 A(5,4,15) 116.7388 -DE/DX = 0.0 ! ! A16 A(4,5,6) 127.527 -DE/DX = 0.0 ! ! A17 A(4,5,14) 117.3176 -DE/DX = 0.0 ! ! A18 A(6,5,14) 115.1554 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.5958 -DE/DX = 0.0 ! ! A20 A(5,6,13) 118.0969 -DE/DX = 0.0 ! ! A21 A(7,6,13) 118.3073 -DE/DX = 0.0 ! ! A22 A(6,7,8) 125.2349 -DE/DX = 0.0 ! ! A23 A(6,7,12) 118.4925 -DE/DX = 0.0 ! ! A24 A(8,7,12) 116.2726 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.311 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.6411 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.3091 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.997 -DE/DX = 0.0 ! ! A29 A(9,8,11) 106.3582 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9943 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -121.1153 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 58.8846 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 0.0091 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 180.009 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 121.1345 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -58.8655 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0019 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 179.9993 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 179.9982 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -180.0118 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -0.0142 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -0.013 -DE/DX = 0.0 ! ! D14 D(16,3,4,15) -180.0155 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -0.005 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -180.0042 -DE/DX = 0.0 ! ! D17 D(15,4,5,6) -180.0025 -DE/DX = 0.0 ! ! D18 D(15,4,5,14) -0.0018 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -180.0011 -DE/DX = 0.0 ! ! D20 D(4,5,6,13) -0.004 -DE/DX = 0.0 ! ! D21 D(14,5,6,7) -0.0019 -DE/DX = 0.0 ! ! D22 D(14,5,6,13) -180.0047 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -179.9962 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) 0.0003 -DE/DX = 0.0 ! ! D25 D(13,6,7,8) 0.0066 -DE/DX = 0.0 ! ! D26 D(13,6,7,12) -179.9969 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -120.8126 -DE/DX = 0.0 ! ! D28 D(6,7,8,10) -0.044 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 120.7197 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 59.1909 -DE/DX = 0.0 ! ! D31 D(12,7,8,10) -180.0406 -DE/DX = 0.0 ! ! D32 D(12,7,8,11) -59.2769 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.513653D-01 0.130558D+00 0.435493D+00 x 0.461384D-02 0.117272D-01 0.391177D-01 y -0.369170D-04 -0.938337D-04 -0.312996D-03 z 0.511577D-01 0.130030D+00 0.433733D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.105694D+03 0.156622D+02 0.174265D+02 aniso 0.142828D+03 0.211649D+02 0.235492D+02 xx 0.146986D+03 0.217810D+02 0.242347D+02 yx -0.308580D+01 -0.457269D+00 -0.508780D+00 yy 0.426730D+02 0.632349D+01 0.703583D+01 zx 0.609357D+02 0.902974D+01 0.100469D+02 zy -0.169471D+01 -0.251130D+00 -0.279419D+00 zz 0.127423D+03 0.188821D+02 0.210092D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00476343 0.01856347 0.11835085 6 -0.10353567 0.02167839 2.95271517 6 1.84437722 -0.03864879 4.59688086 6 4.51260809 -0.12112226 3.96988371 6 6.46978983 -0.18131374 5.62653929 6 6.34044958 -0.17673699 8.36487406 6 8.38950272 -0.23984431 9.87086044 6 8.33681663 -0.23777359 12.70228757 1 9.36463484 1.39322319 13.47519739 1 6.40004893 -0.17630936 13.42964460 1 9.25922005 -1.93046260 13.47561054 1 10.25496719 -0.29775911 8.99238397 1 4.48160648 -0.11892775 9.24758710 1 8.37262341 -0.24031361 4.83994646 1 4.99193632 -0.13628857 1.97142818 1 1.36816063 -0.02407450 6.59739847 1 -2.00302958 0.08031220 3.74701734 1 -0.91819697 1.71060465 -0.65432466 1 1.93203132 -0.04123299 -0.62180134 1 -1.02145167 -1.61278289 -0.65462435 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.513653D-01 0.130558D+00 0.435493D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.513653D-01 0.130558D+00 0.435493D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.105694D+03 0.156622D+02 0.174265D+02 aniso 0.142828D+03 0.211649D+02 0.235492D+02 xx 0.135925D+03 0.201420D+02 0.224110D+02 yx -0.287977D+01 -0.426738D+00 -0.474811D+00 yy 0.426704D+02 0.632310D+01 0.703540D+01 zx 0.617046D+02 0.914367D+01 0.101737D+02 zy -0.189817D+01 -0.281280D+00 -0.312966D+00 zz 0.138486D+03 0.205215D+02 0.228333D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C8H122 E,4Z,6Z-octa-2,4,6-triene low energy conformer\\0,1\C,0.0081 363704,0.0097784318,0.0621560311\C,0.0857838884,0.0103469373,1.5611225 638\C,1.1905589207,-0.0221688063,2.3350476313\C,2.5670139148,-0.065527 7441,1.8777365372\C,3.677267667,-0.097976266,2.6578037336\C,3.73926116 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In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 14 minutes 58.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 15.3 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 07:08:17 2021.