Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/648714/Gau-22358.inp" -scrdir="/scratch/webmo-13362/648714/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22359. 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 12-Oct-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; -------- C7H12 Cs -------- 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 1 B5 2 A4 5 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 6 B8 1 A7 5 D6 0 C 5 B9 4 A8 6 D7 0 H 10 B10 5 A9 9 D8 0 H 10 B11 5 A10 11 D9 0 H 10 B12 5 A11 11 D10 0 H 4 B13 3 A12 5 D11 0 H 4 B14 3 A13 5 D12 0 H 3 B15 2 A14 4 D13 0 H 3 B16 2 A15 4 D14 0 H 1 B17 2 A16 6 D15 0 H 1 B18 2 A17 6 D16 0 Variables: B1 1.5511 B2 1.57478 B3 1.55174 B4 1.50699 B5 1.49999 B6 1.08611 B7 1.08611 B8 1.09078 B9 1.49795 B10 1.12162 B11 1.09497 B12 1.12162 B13 1.10431 B14 1.10431 B15 1.09993 B16 1.09993 B17 1.09389 B18 1.09389 A1 118.00218 A2 118.30531 A3 117.85694 A4 116.80368 A5 108.54093 A6 108.54093 A7 115.14589 A8 115.0801 A9 109.43373 A10 111.97448 A11 109.43373 A12 109.34561 A13 109.34561 A14 106.8484 A15 106.8484 A16 110.14469 A17 110.14469 D1 0. D2 0. D3 0. D4 124.90313 D5 -124.90313 D6 -180. D7 -180. D8 -120.04737 D9 120.04737 D10 -119.90525 D11 123.66035 D12 -123.66035 D13 122.34083 D14 -122.34083 D15 123.69354 D16 -123.69354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5511 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,18) 1.0939 estimate D2E/DX2 ! ! R4 R(1,19) 1.0939 estimate D2E/DX2 ! ! R5 R(2,3) 1.5748 estimate D2E/DX2 ! ! R6 R(2,7) 1.0861 estimate D2E/DX2 ! ! R7 R(2,8) 1.0861 estimate D2E/DX2 ! ! R8 R(3,4) 1.5517 estimate D2E/DX2 ! ! R9 R(3,16) 1.0999 estimate D2E/DX2 ! ! R10 R(3,17) 1.0999 estimate D2E/DX2 ! ! R11 R(4,5) 1.507 estimate D2E/DX2 ! ! R12 R(4,14) 1.1043 estimate D2E/DX2 ! ! R13 R(4,15) 1.1043 estimate D2E/DX2 ! ! R14 R(5,6) 1.3353 estimate D2E/DX2 ! ! R15 R(5,10) 1.4979 estimate D2E/DX2 ! ! R16 R(6,9) 1.0908 estimate D2E/DX2 ! ! R17 R(10,11) 1.1216 estimate D2E/DX2 ! ! R18 R(10,12) 1.095 estimate D2E/DX2 ! ! R19 R(10,13) 1.1216 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.8037 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.1447 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.1447 estimate D2E/DX2 ! ! A4 A(6,1,18) 108.0326 estimate D2E/DX2 ! ! A5 A(6,1,19) 108.0326 estimate D2E/DX2 ! ! A6 A(18,1,19) 102.7262 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.0022 estimate D2E/DX2 ! ! A8 A(1,2,7) 108.5409 estimate D2E/DX2 ! ! A9 A(1,2,8) 108.5409 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.2499 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.2499 estimate D2E/DX2 ! ! A12 A(7,2,8) 102.0743 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.3053 estimate D2E/DX2 ! ! A14 A(2,3,16) 106.8484 estimate D2E/DX2 ! ! A15 A(2,3,17) 106.8484 estimate D2E/DX2 ! ! A16 A(4,3,16) 108.2607 estimate D2E/DX2 ! ! A17 A(4,3,17) 108.2607 estimate D2E/DX2 ! ! A18 A(16,3,17) 107.9215 estimate D2E/DX2 ! ! A19 A(3,4,5) 117.8569 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.3456 estimate D2E/DX2 ! ! A21 A(3,4,15) 109.3456 estimate D2E/DX2 ! ! A22 A(5,4,14) 107.9135 estimate D2E/DX2 ! ! A23 A(5,4,15) 107.9135 estimate D2E/DX2 ! ! A24 A(14,4,15) 103.5046 estimate D2E/DX2 ! ! A25 A(4,5,6) 122.8668 estimate D2E/DX2 ! ! A26 A(4,5,10) 115.0801 estimate D2E/DX2 ! ! A27 A(6,5,10) 122.0531 estimate D2E/DX2 ! ! A28 A(1,6,5) 126.1651 estimate D2E/DX2 ! ! A29 A(1,6,9) 115.1459 estimate D2E/DX2 ! ! A30 A(5,6,9) 118.689 estimate D2E/DX2 ! ! A31 A(5,10,11) 109.4337 estimate D2E/DX2 ! ! A32 A(5,10,12) 111.9745 estimate D2E/DX2 ! ! A33 A(5,10,13) 109.4337 estimate D2E/DX2 ! ! A34 A(11,10,12) 108.2633 estimate D2E/DX2 ! ! A35 A(11,10,13) 109.4313 estimate D2E/DX2 ! ! A36 A(12,10,13) 108.2633 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 124.9031 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -124.9031 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 123.6935 estimate D2E/DX2 ! ! D5 D(18,1,2,7) -111.4033 estimate D2E/DX2 ! ! D6 D(18,1,2,8) -1.2096 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -123.6935 estimate D2E/DX2 ! ! D8 D(19,1,2,7) 1.2096 estimate D2E/DX2 ! ! D9 D(19,1,2,8) 111.4033 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,6,9) 180.0 estimate D2E/DX2 ! ! D12 D(18,1,6,5) -124.7679 estimate D2E/DX2 ! ! D13 D(18,1,6,9) 55.2321 estimate D2E/DX2 ! ! D14 D(19,1,6,5) 124.7679 estimate D2E/DX2 ! ! D15 D(19,1,6,9) -55.2321 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,16) 122.3408 estimate D2E/DX2 ! ! D18 D(1,2,3,17) -122.3408 estimate D2E/DX2 ! ! D19 D(7,2,3,4) -124.5531 estimate D2E/DX2 ! ! D20 D(7,2,3,16) -2.2122 estimate D2E/DX2 ! ! D21 D(7,2,3,17) 113.1061 estimate D2E/DX2 ! ! D22 D(8,2,3,4) 124.5531 estimate D2E/DX2 ! ! D23 D(8,2,3,16) -113.1061 estimate D2E/DX2 ! ! D24 D(8,2,3,17) 2.2122 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,14) 123.6604 estimate D2E/DX2 ! ! D27 D(2,3,4,15) -123.6604 estimate D2E/DX2 ! ! D28 D(16,3,4,5) -121.6253 estimate D2E/DX2 ! ! D29 D(16,3,4,14) 2.035 estimate D2E/DX2 ! ! D30 D(16,3,4,15) 114.7143 estimate D2E/DX2 ! ! D31 D(17,3,4,5) 121.6253 estimate D2E/DX2 ! ! D32 D(17,3,4,14) -114.7143 estimate D2E/DX2 ! ! D33 D(17,3,4,15) -2.035 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D35 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D36 D(14,4,5,6) -124.3757 estimate D2E/DX2 ! ! D37 D(14,4,5,10) 55.6243 estimate D2E/DX2 ! ! D38 D(15,4,5,6) 124.3757 estimate D2E/DX2 ! ! D39 D(15,4,5,10) -55.6243 estimate D2E/DX2 ! ! D40 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D41 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D42 D(10,5,6,1) 180.0 estimate D2E/DX2 ! ! D43 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D44 D(4,5,10,11) 59.9526 estimate D2E/DX2 ! ! D45 D(4,5,10,12) 180.0 estimate D2E/DX2 ! ! D46 D(4,5,10,13) -59.9526 estimate D2E/DX2 ! ! D47 D(6,5,10,11) -120.0474 estimate D2E/DX2 ! ! D48 D(6,5,10,12) 0.0 estimate D2E/DX2 ! ! D49 D(6,5,10,13) 120.0474 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= 114 maximum allowed number of steps= 114. 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 1.551098 3 6 0 1.390421 0.000000 2.290466 4 6 0 2.681512 0.000000 1.429659 5 6 0 2.528290 0.000000 -0.069523 6 6 0 1.338829 0.000000 -0.676399 7 1 0 -0.589204 0.844506 1.896461 8 1 0 -0.589204 -0.844506 1.896461 9 1 0 1.307273 0.000000 -1.766722 10 6 0 3.813414 0.000000 -0.839131 11 1 0 4.405679 -0.915572 -0.576492 12 1 0 3.643234 0.000000 -1.920792 13 1 0 4.405679 0.915572 -0.576492 14 1 0 3.306255 0.867258 1.707241 15 1 0 3.306255 -0.867258 1.707241 16 1 0 1.407498 0.889422 2.937374 17 1 0 1.407498 -0.889422 2.937374 18 1 0 -0.569711 -0.854454 -0.376726 19 1 0 -0.569711 0.854454 -0.376726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551098 0.000000 3 C 2.679460 1.574780 0.000000 4 C 3.038820 2.684260 1.551743 0.000000 5 C 2.529246 3.003109 2.619980 1.506991 0.000000 6 C 1.499993 2.598886 2.967314 2.497655 1.335334 7 H 2.157988 1.086106 2.188000 3.410084 3.781144 8 H 2.157988 1.086106 2.188000 3.410084 3.781144 9 H 2.197787 3.566075 4.058040 3.479279 2.090782 10 C 3.904647 4.500591 3.957938 2.535470 1.497946 11 H 4.536587 4.977441 4.260223 2.799226 2.149390 12 H 4.118567 5.032611 4.775967 3.485746 2.161087 13 H 4.536587 4.977441 4.260223 2.799226 2.149390 14 H 3.820750 3.421672 2.182364 1.104307 2.124677 15 H 3.820750 3.421672 2.182364 1.104307 2.124677 16 H 3.376431 2.166537 1.099933 2.165037 3.329966 17 H 3.376431 2.166537 1.099933 2.165037 3.329966 18 H 1.093885 2.184301 3.418497 3.816224 3.228324 19 H 1.093885 2.184301 3.418497 3.816224 3.228324 6 7 8 9 10 6 C 0.000000 7 H 3.324170 0.000000 8 H 3.324170 1.689011 0.000000 9 H 1.090779 4.210548 4.210548 0.000000 10 C 2.479930 5.251637 5.251637 2.672296 0.000000 11 H 3.202159 5.844845 5.573993 3.443114 1.121619 12 H 2.618930 5.761782 5.761782 2.341036 1.094966 13 H 3.202159 5.573993 5.844845 3.443114 1.121619 14 H 3.210084 3.900118 4.259171 4.100790 2.737399 15 H 3.210084 4.259171 3.900118 4.100790 2.737399 16 H 3.722250 2.252185 2.841975 4.788490 4.565249 17 H 3.722250 2.841975 2.252185 4.788490 4.565249 18 H 2.112445 2.837996 2.273291 2.487016 4.489510 19 H 2.112445 2.273291 2.837996 2.487016 4.489510 11 12 13 14 15 11 H 0.000000 12 H 1.796311 0.000000 13 H 1.831144 1.796311 0.000000 14 H 3.098814 3.745438 2.535055 0.000000 15 H 2.535055 3.745438 3.098814 1.734517 0.000000 16 H 4.959269 5.421380 4.619202 2.262520 2.864338 17 H 4.619202 5.421380 4.959269 2.864338 2.262520 18 H 4.979774 4.567618 5.284638 4.725497 4.400704 19 H 5.284638 4.567618 4.979774 4.400704 4.725497 16 17 18 19 16 H 0.000000 17 H 1.778843 0.000000 18 H 4.234822 3.859253 0.000000 19 H 3.859253 4.234822 1.708909 0.000000 Stoichiometry C7H12 Framework group CS[SG(C7H2),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446710 -1.035189 0.000000 2 6 0 -0.199276 -1.957043 0.000000 3 6 0 1.221702 -1.278254 0.000000 4 6 0 1.296744 0.271673 0.000000 5 6 0 0.000000 1.039447 0.000000 6 6 0 -1.194990 0.443532 0.000000 7 1 0 -0.271704 -2.636153 0.844506 8 1 0 -0.271704 -2.636153 -0.844506 9 1 0 -2.090611 1.066158 0.000000 10 6 0 0.144840 2.530374 0.000000 11 1 0 0.708058 2.850596 -0.915572 12 1 0 -0.826202 3.036366 0.000000 13 1 0 0.708058 2.850596 0.915572 14 1 0 1.891282 0.609135 0.867258 15 1 0 1.891282 0.609135 -0.867258 16 1 0 1.752113 -1.648992 0.889422 17 1 0 1.752113 -1.648992 -0.889422 18 1 0 -2.088275 -1.269469 -0.854454 19 1 0 -2.088275 -1.269469 0.854454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3369800 2.1957635 1.5255801 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.0006426001 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 1.60D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=53299336. 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) = -273.950391593 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0104 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17997 -10.17934 -10.17679 -10.17648 -10.17633 Alpha occ. eigenvalues -- -10.17565 -10.16648 -0.81922 -0.75535 -0.73320 Alpha occ. eigenvalues -- -0.67104 -0.61438 -0.58190 -0.47914 -0.46421 Alpha occ. eigenvalues -- -0.45133 -0.42545 -0.42096 -0.40264 -0.37398 Alpha occ. eigenvalues -- -0.36324 -0.35978 -0.35685 -0.31197 -0.30579 Alpha occ. eigenvalues -- -0.30007 -0.22073 Alpha virt. eigenvalues -- 0.04371 0.08171 0.10507 0.11304 0.12575 Alpha virt. eigenvalues -- 0.15451 0.16583 0.16632 0.17444 0.18204 Alpha virt. eigenvalues -- 0.18638 0.21949 0.23091 0.23287 0.26563 Alpha virt. eigenvalues -- 0.27583 0.27934 0.30908 0.41470 0.46162 Alpha virt. eigenvalues -- 0.50674 0.52212 0.54714 0.56428 0.58242 Alpha virt. eigenvalues -- 0.59575 0.63220 0.65630 0.65685 0.67870 Alpha virt. eigenvalues -- 0.68422 0.68618 0.71833 0.72827 0.74226 Alpha virt. eigenvalues -- 0.78631 0.79889 0.81790 0.82621 0.83553 Alpha virt. eigenvalues -- 0.86361 0.88582 0.88884 0.90125 0.91098 Alpha virt. eigenvalues -- 0.91266 0.92973 0.94320 0.95845 0.96399 Alpha virt. eigenvalues -- 0.98189 0.99741 1.09466 1.16337 1.18689 Alpha virt. eigenvalues -- 1.25589 1.27973 1.37806 1.42471 1.46250 Alpha virt. eigenvalues -- 1.52407 1.61629 1.69220 1.71869 1.74246 Alpha virt. eigenvalues -- 1.81347 1.85200 1.86715 1.88607 1.90497 Alpha virt. eigenvalues -- 1.92591 1.94871 2.06723 2.09657 2.09737 Alpha virt. eigenvalues -- 2.10821 2.14141 2.15007 2.20077 2.21227 Alpha virt. eigenvalues -- 2.21326 2.30466 2.33849 2.35434 2.38596 Alpha virt. eigenvalues -- 2.39626 2.53878 2.56022 2.58275 2.60675 Alpha virt. eigenvalues -- 2.64352 2.66237 2.73146 2.99506 3.11255 Alpha virt. eigenvalues -- 4.07339 4.19071 4.21766 4.31235 4.44006 Alpha virt. eigenvalues -- 4.46206 4.71137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045713 0.357763 -0.033433 -0.031006 -0.020651 0.360332 2 C 0.357763 5.002327 0.370078 -0.033092 -0.010476 -0.035987 3 C -0.033433 0.370078 4.992289 0.345125 -0.026263 -0.012583 4 C -0.031006 -0.033092 0.345125 5.116267 0.381648 -0.038415 5 C -0.020651 -0.010476 -0.026263 0.381648 4.594226 0.740231 6 C 0.360332 -0.035987 -0.012583 -0.038415 0.740231 4.920210 7 H -0.033059 0.379167 -0.033282 0.002178 0.000575 0.001374 8 H -0.033059 0.379167 -0.033282 0.002178 0.000575 0.001374 9 H -0.061031 0.004674 -0.000110 0.008432 -0.036799 0.351038 10 C 0.008283 0.000040 0.004925 -0.085557 0.361921 -0.037649 11 H -0.000205 0.000006 -0.000027 -0.001271 -0.035793 -0.001165 12 H 0.000005 0.000014 -0.000168 0.004908 -0.028383 -0.004011 13 H -0.000205 0.000006 -0.000027 -0.001271 -0.035793 -0.001165 14 H 0.000637 0.002102 -0.033602 0.363940 -0.038362 -0.000786 15 H 0.000637 0.002102 -0.033602 0.363940 -0.038362 -0.000786 16 H 0.002390 -0.036371 0.378038 -0.033006 0.000821 0.000667 17 H 0.002390 -0.036371 0.378038 -0.033006 0.000821 0.000667 18 H 0.368901 -0.033936 0.002229 0.000557 -0.001324 -0.035372 19 H 0.368901 -0.033936 0.002229 0.000557 -0.001324 -0.035372 7 8 9 10 11 12 1 C -0.033059 -0.033059 -0.061031 0.008283 -0.000205 0.000005 2 C 0.379167 0.379167 0.004674 0.000040 0.000006 0.000014 3 C -0.033282 -0.033282 -0.000110 0.004925 -0.000027 -0.000168 4 C 0.002178 0.002178 0.008432 -0.085557 -0.001271 0.004908 5 C 0.000575 0.000575 -0.036799 0.361921 -0.035793 -0.028383 6 C 0.001374 0.001374 0.351038 -0.037649 -0.001165 -0.004011 7 H 0.604463 -0.046655 -0.000125 -0.000000 -0.000000 -0.000000 8 H -0.046655 0.604463 -0.000125 -0.000000 0.000000 -0.000000 9 H -0.000125 -0.000125 0.638333 -0.017599 0.000251 0.008539 10 C -0.000000 -0.000000 -0.017599 5.194198 0.359756 0.359854 11 H -0.000000 0.000000 0.000251 0.359756 0.591749 -0.027691 12 H -0.000000 -0.000000 0.008539 0.359854 -0.027691 0.564131 13 H 0.000000 -0.000000 0.000251 0.359756 -0.033609 -0.027691 14 H -0.000025 -0.000110 -0.000189 -0.002052 -0.000991 -0.000062 15 H -0.000110 -0.000025 -0.000189 -0.002052 0.006102 -0.000062 16 H -0.012038 0.004630 0.000008 -0.000119 -0.000004 0.000003 17 H 0.004630 -0.012038 0.000008 -0.000119 0.000004 0.000003 18 H 0.004325 -0.010886 -0.000836 -0.000170 0.000027 -0.000010 19 H -0.010886 0.004325 -0.000836 -0.000170 -0.000006 -0.000010 13 14 15 16 17 18 1 C -0.000205 0.000637 0.000637 0.002390 0.002390 0.368901 2 C 0.000006 0.002102 0.002102 -0.036371 -0.036371 -0.033936 3 C -0.000027 -0.033602 -0.033602 0.378038 0.378038 0.002229 4 C -0.001271 0.363940 0.363940 -0.033006 -0.033006 0.000557 5 C -0.035793 -0.038362 -0.038362 0.000821 0.000821 -0.001324 6 C -0.001165 -0.000786 -0.000786 0.000667 0.000667 -0.035372 7 H 0.000000 -0.000025 -0.000110 -0.012038 0.004630 0.004325 8 H -0.000000 -0.000110 -0.000025 0.004630 -0.012038 -0.010886 9 H 0.000251 -0.000189 -0.000189 0.000008 0.000008 -0.000836 10 C 0.359756 -0.002052 -0.002052 -0.000119 -0.000119 -0.000170 11 H -0.033609 -0.000991 0.006102 -0.000004 0.000004 0.000027 12 H -0.027691 -0.000062 -0.000062 0.000003 0.000003 -0.000010 13 H 0.591749 0.006102 -0.000991 0.000004 -0.000004 -0.000006 14 H 0.006102 0.617753 -0.046731 -0.010843 0.003945 -0.000029 15 H -0.000991 -0.046731 0.617753 0.003945 -0.010843 0.000087 16 H 0.000004 -0.010843 0.003945 0.599735 -0.036183 -0.000118 17 H -0.000004 0.003945 -0.010843 -0.036183 0.599735 -0.000038 18 H -0.000006 -0.000029 0.000087 -0.000118 -0.000038 0.611579 19 H 0.000027 0.000087 -0.000029 -0.000038 -0.000118 -0.048183 19 1 C 0.368901 2 C -0.033936 3 C 0.002229 4 C 0.000557 5 C -0.001324 6 C -0.035372 7 H -0.010886 8 H 0.004325 9 H -0.000836 10 C -0.000170 11 H -0.000006 12 H -0.000010 13 H 0.000027 14 H 0.000087 15 H -0.000029 16 H -0.000038 17 H -0.000118 18 H -0.048183 19 H 0.611579 Mulliken charges: 1 1 C -0.303304 2 C -0.277279 3 C -0.266572 4 C -0.333108 5 C 0.192713 6 C -0.172602 7 H 0.139469 8 H 0.139469 9 H 0.106304 10 C -0.503244 11 H 0.142865 12 H 0.150631 13 H 0.142865 14 H 0.139215 15 H 0.139215 16 H 0.138478 17 H 0.138478 18 H 0.143204 19 H 0.143204 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016897 2 C 0.001658 3 C 0.010385 4 C -0.054679 5 C 0.192713 6 C -0.066297 10 C -0.066883 Electronic spatial extent (au): = 855.8985 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1703 Y= -0.2406 Z= 0.0000 Tot= 0.2948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7017 YY= -44.0050 ZZ= -44.9898 XY= 0.2892 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5305 YY= 0.2272 ZZ= -0.7576 XY= 0.2892 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9021 YYY= -2.0360 ZZZ= 0.0000 XYY= -1.3119 XXY= 0.5980 XXZ= 0.0000 XZZ= 2.0794 YZZ= -1.7261 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.9987 YYYY= -724.8812 ZZZZ= -80.3590 XXXY= -15.6525 XXXZ= 0.0000 YYYX= -17.4102 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -181.8350 XXZZ= -74.4531 YYZZ= -128.6548 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -2.0524 N-N= 3.020006426001D+02 E-N=-1.237037772528D+03 KE= 2.711303664532D+02 Symmetry A' KE= 2.591066384861D+02 Symmetry A" KE= 1.202372796714D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001138202 0.000000000 0.000420851 2 6 0.006277642 0.000000000 -0.002527891 3 6 -0.009410662 -0.000000000 -0.003468767 4 6 0.002955285 -0.000000000 0.002435264 5 6 -0.006134185 0.000000000 0.001928893 6 6 -0.000566535 -0.000000000 0.000703269 7 1 0.000596401 0.008550090 0.000997194 8 1 0.000596401 -0.008550090 0.000997194 9 1 0.000168059 0.000000000 -0.000106332 10 6 0.011438667 -0.000000000 0.005167760 11 1 -0.002345423 0.013944036 -0.003797421 12 1 0.000555175 0.000000000 0.000277970 13 1 -0.002345423 -0.013944036 -0.003797421 14 1 -0.001685374 -0.001059959 -0.000816507 15 1 -0.001685374 0.001059959 -0.000816507 16 1 0.001397861 -0.005462164 0.000965940 17 1 0.001397861 0.005462164 0.000965940 18 1 -0.001174289 -0.005223024 0.000235286 19 1 -0.001174289 0.005223024 0.000235286 ------------------------------------------------------------------- Cartesian Forces: Max 0.013944036 RMS 0.004337565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013509623 RMS 0.002844311 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00417 0.00793 0.01165 0.01276 Eigenvalues --- 0.01704 0.02422 0.02645 0.03057 0.03464 Eigenvalues --- 0.04630 0.04906 0.05362 0.05463 0.07268 Eigenvalues --- 0.07514 0.08770 0.09143 0.09338 0.10234 Eigenvalues --- 0.10313 0.10808 0.12545 0.12977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21896 0.21998 Eigenvalues --- 0.23481 0.25000 0.25505 0.27022 0.27428 Eigenvalues --- 0.31187 0.31400 0.31400 0.31909 0.32594 Eigenvalues --- 0.33210 0.33210 0.33690 0.33690 0.34245 Eigenvalues --- 0.34367 0.34367 0.34723 0.35267 0.35267 Eigenvalues --- 0.56479 RFO step: Lambda=-3.94458540D-03 EMin= 2.44392347D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01745077 RMS(Int)= 0.00031341 Iteration 2 RMS(Cart)= 0.00033061 RMS(Int)= 0.00005226 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005226 ClnCor: largest displacement from symmetrization is 3.66D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93115 -0.00165 0.00000 -0.00465 -0.00463 2.92652 R2 2.83458 -0.00005 0.00000 0.00095 0.00095 2.83552 R3 2.06714 0.00461 0.00000 0.01326 0.01326 2.08041 R4 2.06714 0.00461 0.00000 0.01326 0.01326 2.08041 R5 2.97590 -0.00634 0.00000 -0.02449 -0.02447 2.95143 R6 2.05244 0.00664 0.00000 0.01862 0.01862 2.07107 R7 2.05244 0.00664 0.00000 0.01862 0.01862 2.07107 R8 2.93237 -0.00021 0.00000 -0.00213 -0.00213 2.93024 R9 2.07857 -0.00383 0.00000 -0.01123 -0.01123 2.06734 R10 2.07857 -0.00383 0.00000 -0.01123 -0.01123 2.06734 R11 2.84780 0.00033 0.00000 0.00002 0.00001 2.84781 R12 2.08684 -0.00199 0.00000 -0.00593 -0.00593 2.08091 R13 2.08684 -0.00199 0.00000 -0.00593 -0.00593 2.08091 R14 2.52342 0.00072 0.00000 0.00131 0.00129 2.52470 R15 2.83071 0.00737 0.00000 0.02234 0.02234 2.85305 R16 2.06127 0.00010 0.00000 0.00029 0.00029 2.06156 R17 2.11955 -0.01351 0.00000 -0.04249 -0.04249 2.07706 R18 2.06919 -0.00036 0.00000 -0.00104 -0.00104 2.06814 R19 2.11955 -0.01351 0.00000 -0.04249 -0.04249 2.07706 A1 2.03861 -0.00116 0.00000 -0.00502 -0.00503 2.03358 A2 1.92239 -0.00077 0.00000 -0.00982 -0.00985 1.91254 A3 1.92239 -0.00077 0.00000 -0.00982 -0.00985 1.91254 A4 1.88552 0.00078 0.00000 0.00166 0.00157 1.88710 A5 1.88552 0.00078 0.00000 0.00166 0.00157 1.88710 A6 1.79291 0.00153 0.00000 0.02571 0.02571 1.81862 A7 2.05953 0.00300 0.00000 0.00664 0.00666 2.06618 A8 1.89440 -0.00076 0.00000 -0.00483 -0.00492 1.88948 A9 1.89440 -0.00076 0.00000 -0.00483 -0.00492 1.88948 A10 1.90677 -0.00232 0.00000 -0.02061 -0.02064 1.88613 A11 1.90677 -0.00232 0.00000 -0.02061 -0.02064 1.88613 A12 1.78153 0.00325 0.00000 0.05134 0.05136 1.83289 A13 2.06482 -0.00101 0.00000 0.00271 0.00269 2.06750 A14 1.86486 0.00163 0.00000 0.01734 0.01731 1.88217 A15 1.86486 0.00163 0.00000 0.01734 0.01731 1.88217 A16 1.88951 -0.00008 0.00000 -0.00114 -0.00130 1.88821 A17 1.88951 -0.00008 0.00000 -0.00114 -0.00130 1.88821 A18 1.88359 -0.00228 0.00000 -0.04011 -0.04018 1.84341 A19 2.05699 0.00043 0.00000 -0.00205 -0.00204 2.05495 A20 1.90844 -0.00023 0.00000 -0.00081 -0.00082 1.90763 A21 1.90844 -0.00023 0.00000 -0.00081 -0.00082 1.90763 A22 1.88345 -0.00024 0.00000 -0.00162 -0.00163 1.88181 A23 1.88345 -0.00024 0.00000 -0.00162 -0.00163 1.88181 A24 1.80650 0.00054 0.00000 0.00834 0.00834 1.81484 A25 2.14443 -0.00068 0.00000 -0.00272 -0.00273 2.14170 A26 2.00853 0.00019 0.00000 0.00079 0.00079 2.00932 A27 2.13023 0.00049 0.00000 0.00194 0.00194 2.13217 A28 2.20200 -0.00058 0.00000 0.00045 0.00046 2.20245 A29 2.00967 0.00047 0.00000 0.00086 0.00085 2.01053 A30 2.07151 0.00011 0.00000 -0.00131 -0.00131 2.07020 A31 1.90998 0.00550 0.00000 0.03158 0.03140 1.94138 A32 1.95432 -0.00078 0.00000 -0.00069 -0.00083 1.95349 A33 1.90998 0.00550 0.00000 0.03158 0.03140 1.94138 A34 1.88955 -0.00178 0.00000 -0.00693 -0.00706 1.88249 A35 1.90994 -0.00704 0.00000 -0.05115 -0.05136 1.85857 A36 1.88955 -0.00178 0.00000 -0.00693 -0.00706 1.88249 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.17997 -0.00152 0.00000 -0.02743 -0.02744 2.15253 D3 -2.17997 0.00152 0.00000 0.02743 0.02744 -2.15253 D4 2.15886 -0.00049 0.00000 -0.01001 -0.00998 2.14888 D5 -1.94435 -0.00201 0.00000 -0.03744 -0.03742 -1.98178 D6 -0.02111 0.00103 0.00000 0.01742 0.01746 -0.00365 D7 -2.15886 0.00049 0.00000 0.01001 0.00998 -2.14888 D8 0.02111 -0.00103 0.00000 -0.01742 -0.01746 0.00365 D9 1.94435 0.00201 0.00000 0.03744 0.03742 1.98178 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.17761 0.00125 0.00000 0.01558 0.01560 -2.16201 D13 0.96398 0.00125 0.00000 0.01558 0.01560 0.97959 D14 2.17761 -0.00125 0.00000 -0.01558 -0.01560 2.16201 D15 -0.96398 -0.00125 0.00000 -0.01558 -0.01560 -0.97959 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.13525 0.00053 0.00000 0.01475 0.01479 2.15004 D18 -2.13525 -0.00053 0.00000 -0.01475 -0.01479 -2.15004 D19 -2.17386 0.00074 0.00000 0.01970 0.01967 -2.15419 D20 -0.03861 0.00127 0.00000 0.03445 0.03446 -0.00415 D21 1.97407 0.00020 0.00000 0.00495 0.00487 1.97895 D22 2.17386 -0.00074 0.00000 -0.01970 -0.01967 2.15419 D23 -1.97407 -0.00020 0.00000 -0.00495 -0.00487 -1.97895 D24 0.03861 -0.00127 0.00000 -0.03445 -0.03446 0.00415 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 2.15828 -0.00020 0.00000 -0.00451 -0.00451 2.15377 D27 -2.15828 0.00020 0.00000 0.00451 0.00451 -2.15377 D28 -2.12276 -0.00139 0.00000 -0.02431 -0.02427 -2.14703 D29 0.03552 -0.00159 0.00000 -0.02882 -0.02878 0.00674 D30 2.00214 -0.00119 0.00000 -0.01980 -0.01976 1.98238 D31 2.12276 0.00139 0.00000 0.02431 0.02427 2.14703 D32 -2.00214 0.00119 0.00000 0.01980 0.01976 -1.98238 D33 -0.03552 0.00159 0.00000 0.02882 0.02878 -0.00674 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -2.17076 0.00020 0.00000 0.00404 0.00404 -2.16673 D37 0.97083 0.00020 0.00000 0.00404 0.00404 0.97486 D38 2.17076 -0.00020 0.00000 -0.00404 -0.00404 2.16673 D39 -0.97083 -0.00020 0.00000 -0.00404 -0.00404 -0.97486 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 1.04637 -0.00095 0.00000 -0.01203 -0.01200 1.03437 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 -1.04637 0.00095 0.00000 0.01203 0.01200 -1.03437 D47 -2.09522 -0.00095 0.00000 -0.01203 -0.01200 -2.10722 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 2.09522 0.00095 0.00000 0.01203 0.01200 2.10722 Item Value Threshold Converged? Maximum Force 0.013510 0.000450 NO RMS Force 0.002844 0.000300 NO Maximum Displacement 0.066051 0.001800 NO RMS Displacement 0.017355 0.001200 NO Predicted change in Energy=-2.033764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006745 -0.000000 -0.000511 2 6 0 -0.000865 -0.000000 1.548124 3 6 0 1.376019 -0.000000 2.285353 4 6 0 2.670925 -0.000000 1.432342 5 6 0 2.522960 -0.000000 -0.067373 6 6 0 1.333365 -0.000000 -0.675484 7 1 0 -0.571437 0.869583 1.893673 8 1 0 -0.571437 -0.869583 1.893673 9 1 0 1.304080 -0.000000 -1.766023 10 6 0 3.820330 -0.000000 -0.839532 11 1 0 4.430179 -0.880619 -0.593179 12 1 0 3.652277 -0.000000 -1.920965 13 1 0 4.430179 0.880619 -0.593179 14 1 0 3.289582 0.867633 1.709927 15 1 0 3.289582 -0.867633 1.709927 16 1 0 1.402413 0.871509 2.946105 17 1 0 1.402413 -0.871509 2.946105 18 1 0 -0.574909 -0.868701 -0.367305 19 1 0 -0.574909 0.868701 -0.367305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548646 0.000000 3 C 2.671556 1.561831 0.000000 4 C 3.036936 2.674297 1.550615 0.000000 5 C 2.530588 2.996585 2.617402 1.506996 0.000000 6 C 1.500494 2.593184 2.961144 2.496396 1.336015 7 H 2.159394 1.095961 2.168450 3.388496 3.765258 8 H 2.159394 1.095961 2.168450 3.388496 3.765258 9 H 2.198931 3.561805 4.052015 3.478189 2.090713 10 C 3.917966 4.505822 3.967312 2.546084 1.509768 11 H 4.562130 4.999481 4.288278 2.823685 2.165512 12 H 4.132382 5.037859 4.782726 3.493955 2.170521 13 H 4.562130 4.999481 4.288278 2.823685 2.165512 14 H 3.813680 3.406759 2.178446 1.101171 2.121153 15 H 3.813680 3.406759 2.178446 1.101171 2.121153 16 H 3.380502 2.164039 1.093991 2.158733 3.331096 17 H 3.380502 2.164039 1.093991 2.158733 3.331096 18 H 1.100904 2.180146 3.405489 3.811667 3.231314 19 H 1.100904 2.180146 3.405489 3.811667 3.231314 6 7 8 9 10 6 C 0.000000 7 H 3.314365 0.000000 8 H 3.314365 1.739167 0.000000 9 H 1.090932 4.203227 4.203227 0.000000 10 C 2.492370 5.245398 5.245398 2.681399 0.000000 11 H 3.220639 5.853529 5.585760 3.453049 1.099134 12 H 2.632218 5.757377 5.757377 2.353302 1.094414 13 H 3.220639 5.585760 5.853529 3.453049 1.099134 14 H 3.204646 3.865389 4.237824 4.096002 2.744853 15 H 3.204646 4.237824 3.865389 4.096002 2.744853 16 H 3.725614 2.236895 2.834625 4.793052 4.575685 17 H 3.725614 2.834625 2.236895 4.793052 4.575685 18 H 2.119227 2.851958 2.260981 2.498330 4.505082 19 H 2.119227 2.260981 2.851958 2.498330 4.505082 11 12 13 14 15 11 H 0.000000 12 H 1.773031 0.000000 13 H 1.761238 1.773031 0.000000 14 H 3.108317 3.750695 2.570102 0.000000 15 H 2.570102 3.750695 3.108317 1.735265 0.000000 16 H 4.976328 5.432291 4.657679 2.256005 2.848536 17 H 4.657679 5.432291 4.976328 2.848536 2.256005 18 H 5.010196 4.586676 5.306792 4.718478 4.387389 19 H 5.306792 4.586676 5.010196 4.387389 4.718478 16 17 18 19 16 H 0.000000 17 H 1.743018 0.000000 18 H 4.232826 3.858561 0.000000 19 H 3.858561 4.232826 1.737402 0.000000 Stoichiometry C7H12 Framework group CS[SG(C7H2),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448067 -1.038906 0.000000 2 6 0 -0.198404 -1.953589 0.000000 3 6 0 1.212285 -1.283312 0.000000 4 6 0 1.294652 0.265115 0.000000 5 6 0 -0.000000 1.036420 0.000000 6 6 0 -1.195597 0.440196 0.000000 7 1 0 -0.259089 -2.617874 0.869583 8 1 0 -0.259089 -2.617874 -0.869583 9 1 0 -2.090530 1.064077 0.000000 10 6 0 0.148891 2.538828 0.000000 11 1 0 0.709193 2.883310 -0.880619 12 1 0 -0.821101 3.045638 0.000000 13 1 0 0.709193 2.883310 0.880619 14 1 0 1.885316 0.598142 0.867633 15 1 0 1.885316 0.598142 -0.867633 16 1 0 1.759656 -1.654357 0.871509 17 1 0 1.759656 -1.654357 -0.871509 18 1 0 -2.080539 -1.278338 -0.868701 19 1 0 -2.080539 -1.278338 0.868701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3521409 2.1891386 1.5237587 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.0734908060 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 1.57D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/648714/Gau-22359.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000121 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=53299336. 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) = -273.952387148 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000564324 -0.000000000 -0.001364842 2 6 -0.000198979 0.000000000 0.001867112 3 6 -0.002189190 0.000000000 -0.002233146 4 6 0.001800292 0.000000000 0.000895280 5 6 -0.000270404 -0.000000000 -0.000008559 6 6 0.000768420 -0.000000000 -0.000728067 7 1 0.000207533 -0.000362967 -0.000318346 8 1 0.000207533 0.000362967 -0.000318346 9 1 0.000080404 -0.000000000 -0.000043008 10 6 -0.000962338 -0.000000000 0.000193019 11 1 0.000172872 -0.000038213 0.000226719 12 1 -0.000478985 0.000000000 -0.000286897 13 1 0.000172872 0.000038213 0.000226719 14 1 -0.000184598 -0.000033674 -0.000213963 15 1 -0.000184598 0.000033674 -0.000213963 16 1 0.000544099 -0.000005147 0.000929156 17 1 0.000544099 0.000005147 0.000929156 18 1 0.000267646 0.000161997 0.000230988 19 1 0.000267646 -0.000161997 0.000230988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233146 RMS 0.000668951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125118 RMS 0.000302420 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-03 DEPred=-2.03D-03 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3349D-01 Trust test= 9.81D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00417 0.00793 0.01166 0.01275 Eigenvalues --- 0.01707 0.02434 0.02639 0.03068 0.03525 Eigenvalues --- 0.04550 0.04913 0.05385 0.05515 0.07079 Eigenvalues --- 0.07239 0.08777 0.09158 0.09314 0.10114 Eigenvalues --- 0.10280 0.10765 0.12512 0.12977 0.15806 Eigenvalues --- 0.16000 0.16000 0.16191 0.21957 0.22028 Eigenvalues --- 0.23398 0.24971 0.25548 0.27034 0.27457 Eigenvalues --- 0.31160 0.31400 0.31487 0.31909 0.33000 Eigenvalues --- 0.33183 0.33210 0.33690 0.33925 0.34243 Eigenvalues --- 0.34367 0.34611 0.34723 0.35267 0.36061 Eigenvalues --- 0.56510 RFO step: Lambda=-5.58231198D-05 EMin= 2.44118222D-03 Quartic linear search produced a step of 0.00583. Iteration 1 RMS(Cart)= 0.00270412 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 ClnCor: largest displacement from symmetrization is 1.51D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92652 0.00109 -0.00003 0.00394 0.00391 2.93043 R2 2.83552 0.00007 0.00001 0.00035 0.00036 2.83588 R3 2.08041 -0.00034 0.00008 -0.00091 -0.00083 2.07957 R4 2.08041 -0.00034 0.00008 -0.00091 -0.00083 2.07957 R5 2.95143 -0.00022 -0.00014 -0.00118 -0.00132 2.95011 R6 2.07107 -0.00050 0.00011 -0.00129 -0.00118 2.06989 R7 2.07107 -0.00050 0.00011 -0.00129 -0.00118 2.06989 R8 2.93024 0.00064 -0.00001 0.00221 0.00220 2.93244 R9 2.06734 0.00057 -0.00007 0.00162 0.00156 2.06890 R10 2.06734 0.00057 -0.00007 0.00162 0.00156 2.06890 R11 2.84781 0.00028 0.00000 0.00091 0.00091 2.84872 R12 2.08091 -0.00018 -0.00003 -0.00060 -0.00063 2.08028 R13 2.08091 -0.00018 -0.00003 -0.00060 -0.00063 2.08028 R14 2.52470 -0.00050 0.00001 -0.00079 -0.00078 2.52392 R15 2.85305 -0.00113 0.00013 -0.00332 -0.00319 2.84986 R16 2.06156 0.00004 0.00000 0.00012 0.00012 2.06169 R17 2.07706 0.00018 -0.00025 0.00028 0.00003 2.07709 R18 2.06814 0.00036 -0.00001 0.00104 0.00103 2.06917 R19 2.07706 0.00018 -0.00025 0.00028 0.00003 2.07709 A1 2.03358 -0.00001 -0.00003 -0.00028 -0.00031 2.03327 A2 1.91254 -0.00007 -0.00006 -0.00074 -0.00080 1.91175 A3 1.91254 -0.00007 -0.00006 -0.00074 -0.00080 1.91175 A4 1.88710 0.00002 0.00001 0.00001 0.00002 1.88711 A5 1.88710 0.00002 0.00001 0.00001 0.00002 1.88711 A6 1.81862 0.00011 0.00015 0.00203 0.00218 1.82080 A7 2.06618 -0.00006 0.00004 -0.00063 -0.00059 2.06559 A8 1.88948 -0.00010 -0.00003 -0.00117 -0.00120 1.88828 A9 1.88948 -0.00010 -0.00003 -0.00117 -0.00120 1.88828 A10 1.88613 0.00012 -0.00012 0.00110 0.00097 1.88711 A11 1.88613 0.00012 -0.00012 0.00110 0.00097 1.88711 A12 1.83289 0.00002 0.00030 0.00098 0.00128 1.83417 A13 2.06750 0.00015 0.00002 0.00204 0.00205 2.06956 A14 1.88217 0.00037 0.00010 0.00497 0.00507 1.88724 A15 1.88217 0.00037 0.00010 0.00497 0.00507 1.88724 A16 1.88821 -0.00029 -0.00001 -0.00234 -0.00236 1.88585 A17 1.88821 -0.00029 -0.00001 -0.00234 -0.00236 1.88585 A18 1.84341 -0.00038 -0.00023 -0.00871 -0.00896 1.83445 A19 2.05495 -0.00056 -0.00001 -0.00341 -0.00342 2.05153 A20 1.90763 0.00021 -0.00000 0.00125 0.00124 1.90887 A21 1.90763 0.00021 -0.00000 0.00125 0.00124 1.90887 A22 1.88181 0.00009 -0.00001 -0.00049 -0.00050 1.88132 A23 1.88181 0.00009 -0.00001 -0.00049 -0.00050 1.88132 A24 1.81484 0.00003 0.00005 0.00260 0.00264 1.81748 A25 2.14170 0.00083 -0.00002 0.00353 0.00352 2.14522 A26 2.00932 0.00020 0.00000 0.00070 0.00070 2.01002 A27 2.13217 -0.00103 0.00001 -0.00423 -0.00422 2.12795 A28 2.20245 -0.00035 0.00000 -0.00125 -0.00124 2.20121 A29 2.01053 0.00026 0.00000 0.00116 0.00117 2.01170 A30 2.07020 0.00009 -0.00001 0.00008 0.00007 2.07028 A31 1.94138 0.00004 0.00018 0.00033 0.00052 1.94189 A32 1.95349 -0.00055 -0.00000 -0.00321 -0.00322 1.95027 A33 1.94138 0.00004 0.00018 0.00033 0.00052 1.94189 A34 1.88249 0.00031 -0.00004 0.00214 0.00210 1.88459 A35 1.85857 -0.00012 -0.00030 -0.00155 -0.00185 1.85673 A36 1.88249 0.00031 -0.00004 0.00214 0.00210 1.88459 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.15253 0.00004 -0.00016 0.00001 -0.00015 2.15238 D3 -2.15253 -0.00004 0.00016 -0.00001 0.00015 -2.15238 D4 2.14888 -0.00003 -0.00006 -0.00081 -0.00087 2.14801 D5 -1.98178 0.00001 -0.00022 -0.00080 -0.00102 -1.98279 D6 -0.00365 -0.00007 0.00010 -0.00082 -0.00072 -0.00437 D7 -2.14888 0.00003 0.00006 0.00081 0.00087 -2.14801 D8 0.00365 0.00007 -0.00010 0.00082 0.00072 0.00437 D9 1.98178 -0.00001 0.00022 0.00080 0.00102 1.98279 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.16201 0.00008 0.00009 0.00118 0.00127 -2.16073 D13 0.97959 0.00008 0.00009 0.00118 0.00127 0.98086 D14 2.16201 -0.00008 -0.00009 -0.00118 -0.00127 2.16073 D15 -0.97959 -0.00008 -0.00009 -0.00118 -0.00127 -0.98086 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.15004 0.00004 0.00009 0.00260 0.00269 2.15274 D18 -2.15004 -0.00004 -0.00009 -0.00260 -0.00269 -2.15274 D19 -2.15419 0.00007 0.00011 0.00111 0.00123 -2.15297 D20 -0.00415 0.00011 0.00020 0.00372 0.00392 -0.00023 D21 1.97895 0.00003 0.00003 -0.00149 -0.00147 1.97748 D22 2.15419 -0.00007 -0.00011 -0.00111 -0.00123 2.15297 D23 -1.97895 -0.00003 -0.00003 0.00149 0.00147 -1.97748 D24 0.00415 -0.00011 -0.00020 -0.00372 -0.00392 0.00023 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 2.15377 -0.00013 -0.00003 -0.00220 -0.00223 2.15154 D27 -2.15377 0.00013 0.00003 0.00220 0.00223 -2.15154 D28 -2.14703 -0.00037 -0.00014 -0.00626 -0.00640 -2.15343 D29 0.00674 -0.00050 -0.00017 -0.00847 -0.00863 -0.00189 D30 1.98238 -0.00024 -0.00012 -0.00406 -0.00417 1.97821 D31 2.14703 0.00037 0.00014 0.00626 0.00640 2.15343 D32 -1.98238 0.00024 0.00012 0.00406 0.00417 -1.97821 D33 -0.00674 0.00050 0.00017 0.00847 0.00863 0.00189 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -2.16673 0.00006 0.00002 0.00127 0.00129 -2.16544 D37 0.97486 0.00006 0.00002 0.00127 0.00129 0.97615 D38 2.16673 -0.00006 -0.00002 -0.00127 -0.00129 2.16544 D39 -0.97486 -0.00006 -0.00002 -0.00127 -0.00129 -0.97615 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.03437 -0.00005 -0.00007 -0.00075 -0.00082 1.03355 D45 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D46 -1.03437 0.00005 0.00007 0.00075 0.00082 -1.03355 D47 -2.10722 -0.00005 -0.00007 -0.00075 -0.00082 -2.10804 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 2.10722 0.00005 0.00007 0.00075 0.00082 2.10804 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.016219 0.001800 NO RMS Displacement 0.002705 0.001200 NO Predicted change in Energy=-2.799134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006011 -0.000000 -0.002843 2 6 0 -0.001390 -0.000000 1.547868 3 6 0 1.374712 -0.000000 2.285076 4 6 0 2.672533 -0.000000 1.434379 5 6 0 2.522809 -0.000000 -0.065642 6 6 0 1.335028 -0.000000 -0.676387 7 1 0 -0.572018 0.869516 1.891511 8 1 0 -0.572018 -0.869516 1.891511 9 1 0 1.308249 -0.000000 -1.767055 10 6 0 3.817306 -0.000000 -0.839326 11 1 0 4.428388 -0.880024 -0.593834 12 1 0 3.643694 -0.000000 -1.920435 13 1 0 4.428388 0.880024 -0.593834 14 1 0 3.290249 0.868263 1.710758 15 1 0 3.290249 -0.868263 1.710758 16 1 0 1.404970 0.869194 2.950064 17 1 0 1.404970 -0.869194 2.950064 18 1 0 -0.573051 -0.869089 -0.369131 19 1 0 -0.573051 0.869089 -0.369131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550717 0.000000 3 C 2.672259 1.561132 0.000000 4 C 3.039770 2.676330 1.551780 0.000000 5 C 2.529600 2.995830 2.616104 1.507475 0.000000 6 C 1.500683 2.594865 2.961729 2.498850 1.335602 7 H 2.159860 1.095338 2.168112 3.390006 3.763570 8 H 2.159860 1.095338 2.168112 3.390006 3.763570 9 H 2.199937 3.564248 4.052676 3.480007 2.090445 10 C 3.913752 4.503458 3.965873 2.545632 1.508081 11 H 4.559343 4.998427 4.288065 2.823318 2.164408 12 H 4.122803 5.031477 4.778556 3.492554 2.167173 13 H 4.559343 4.998427 4.288065 2.823318 2.164408 14 H 3.815185 3.408123 2.180138 1.100836 2.120953 15 H 3.815185 3.408123 2.180138 1.100836 2.120953 16 H 3.386152 2.167834 1.094816 2.158590 3.331598 17 H 3.386152 2.167834 1.094816 2.158590 3.331598 18 H 1.100462 2.181054 3.404983 3.813368 3.229825 19 H 1.100462 2.181054 3.404983 3.813368 3.229825 6 7 8 9 10 6 C 0.000000 7 H 3.314662 0.000000 8 H 3.314662 1.739031 0.000000 9 H 1.090997 4.204351 4.204351 0.000000 10 C 2.487619 5.242108 5.242108 2.675078 0.000000 11 H 3.217162 5.851658 5.584006 3.447630 1.099150 12 H 2.622516 5.749714 5.749714 2.340476 1.094960 13 H 3.217162 5.584006 5.851658 3.447630 1.099150 14 H 3.205500 3.866495 4.239063 4.096021 2.744922 15 H 3.205500 4.239063 3.866495 4.096021 2.744922 16 H 3.729817 2.242548 2.837628 4.797506 4.575406 17 H 3.729817 2.837628 2.242548 4.797506 4.575406 18 H 2.119077 2.851885 2.260642 2.499759 4.500181 19 H 2.119077 2.260642 2.851885 2.499759 4.500181 11 12 13 14 15 11 H 0.000000 12 H 1.774840 0.000000 13 H 1.760048 1.774840 0.000000 14 H 3.108540 3.750249 2.570340 0.000000 15 H 2.570340 3.750249 3.108540 1.736527 0.000000 16 H 4.975946 5.430390 4.658368 2.256137 2.847615 17 H 4.658368 5.430390 4.975946 2.847615 2.256137 18 H 5.006496 4.576330 5.303233 4.719048 4.387598 19 H 5.303233 4.576330 5.006496 4.387598 4.719048 16 17 18 19 16 H 0.000000 17 H 1.738388 0.000000 18 H 4.236892 3.863887 0.000000 19 H 3.863887 4.236892 1.738179 0.000000 Stoichiometry C7H12 Framework group CS[SG(C7H2),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448123 -1.038724 0.000000 2 6 0 -0.196349 -1.954030 0.000000 3 6 0 1.212990 -1.282541 0.000000 4 6 0 1.296941 0.266967 0.000000 5 6 0 -0.000000 1.035358 0.000000 6 6 0 -1.195869 0.440606 0.000000 7 1 0 -0.257741 -2.617308 0.869516 8 1 0 -0.257741 -2.617308 -0.869516 9 1 0 -2.090229 1.065421 0.000000 10 6 0 0.144012 2.536547 0.000000 11 1 0 0.703904 2.883260 -0.880024 12 1 0 -0.829669 3.037429 0.000000 13 1 0 0.703904 2.883260 0.880024 14 1 0 1.885643 0.600717 0.868263 15 1 0 1.885643 0.600717 -0.868263 16 1 0 1.766544 -1.652274 0.869194 17 1 0 1.766544 -1.652274 -0.869194 18 1 0 -2.079209 -1.278371 -0.869089 19 1 0 -2.079209 -1.278371 0.869089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3469209 2.1916086 1.5242502 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.0779733380 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 1.58D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/648714/Gau-22359.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000548 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=53299336. 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) = -273.952418702 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000131922 0.000000000 -0.000499972 2 6 0.000347804 0.000000000 0.000769657 3 6 -0.000728935 -0.000000000 -0.000638907 4 6 0.000411349 -0.000000000 0.000113866 5 6 0.000009151 0.000000000 0.000268208 6 6 -0.000032282 -0.000000000 -0.000159237 7 1 0.000046271 -0.000101238 -0.000101134 8 1 0.000046271 0.000101238 -0.000101134 9 1 0.000016278 -0.000000000 0.000050918 10 6 -0.000243127 -0.000000000 -0.000265869 11 1 0.000139026 -0.000154666 0.000044301 12 1 0.000013886 0.000000000 0.000039774 13 1 0.000139026 0.000154666 0.000044301 14 1 -0.000088233 -0.000003202 -0.000059183 15 1 -0.000088233 0.000003202 -0.000059183 16 1 0.000035350 0.000136242 0.000150277 17 1 0.000035350 -0.000136242 0.000150277 18 1 0.000036485 0.000072370 0.000126522 19 1 0.000036485 -0.000072370 0.000126522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769657 RMS 0.000214537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530161 RMS 0.000086508 Search for a local minimum. Step number 3 out of a maximum of 114 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 DE= -3.16D-05 DEPred=-2.80D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.4853D-01 7.5415D-02 Trust test= 1.13D+00 RLast= 2.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00417 0.00793 0.01168 0.01274 Eigenvalues --- 0.01707 0.02427 0.02636 0.03070 0.03539 Eigenvalues --- 0.04296 0.04879 0.05363 0.05537 0.07094 Eigenvalues --- 0.07228 0.08786 0.08924 0.09324 0.10116 Eigenvalues --- 0.10264 0.10754 0.12501 0.12981 0.15734 Eigenvalues --- 0.16000 0.16002 0.16270 0.21802 0.21983 Eigenvalues --- 0.22418 0.24513 0.25997 0.27021 0.27396 Eigenvalues --- 0.31215 0.31400 0.31783 0.31900 0.33072 Eigenvalues --- 0.33210 0.33538 0.33690 0.33782 0.34367 Eigenvalues --- 0.34380 0.34578 0.34837 0.35267 0.35495 Eigenvalues --- 0.56870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.13493318D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18487 -0.18487 Iteration 1 RMS(Cart)= 0.00049560 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 5.83D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93043 0.00024 0.00072 0.00046 0.00118 2.93161 R2 2.83588 0.00004 0.00007 0.00011 0.00017 2.83605 R3 2.07957 -0.00012 -0.00015 -0.00025 -0.00040 2.07917 R4 2.07957 -0.00012 -0.00015 -0.00025 -0.00040 2.07917 R5 2.95011 -0.00053 -0.00024 -0.00229 -0.00253 2.94758 R6 2.06989 -0.00014 -0.00022 -0.00024 -0.00046 2.06943 R7 2.06989 -0.00014 -0.00022 -0.00024 -0.00046 2.06943 R8 2.93244 0.00019 0.00041 0.00047 0.00087 2.93331 R9 2.06890 0.00020 0.00029 0.00045 0.00074 2.06964 R10 2.06890 0.00020 0.00029 0.00045 0.00074 2.06964 R11 2.84872 -0.00002 0.00017 -0.00016 0.00001 2.84873 R12 2.08028 -0.00007 -0.00012 -0.00016 -0.00028 2.08000 R13 2.08028 -0.00007 -0.00012 -0.00016 -0.00028 2.08000 R14 2.52392 0.00011 -0.00014 0.00033 0.00019 2.52411 R15 2.84986 0.00011 -0.00059 0.00086 0.00027 2.85013 R16 2.06169 -0.00005 0.00002 -0.00018 -0.00016 2.06152 R17 2.07709 0.00021 0.00001 0.00066 0.00066 2.07776 R18 2.06917 -0.00004 0.00019 -0.00028 -0.00009 2.06909 R19 2.07709 0.00021 0.00001 0.00066 0.00066 2.07776 A1 2.03327 -0.00003 -0.00006 -0.00017 -0.00023 2.03304 A2 1.91175 -0.00006 -0.00015 -0.00064 -0.00079 1.91096 A3 1.91175 -0.00006 -0.00015 -0.00064 -0.00079 1.91096 A4 1.88711 0.00007 0.00000 0.00066 0.00067 1.88778 A5 1.88711 0.00007 0.00000 0.00066 0.00067 1.88778 A6 1.82080 0.00003 0.00040 0.00019 0.00059 1.82139 A7 2.06559 0.00001 -0.00011 0.00005 -0.00006 2.06553 A8 1.88828 -0.00005 -0.00022 -0.00039 -0.00061 1.88767 A9 1.88828 -0.00005 -0.00022 -0.00039 -0.00061 1.88767 A10 1.88711 0.00004 0.00018 0.00032 0.00050 1.88760 A11 1.88711 0.00004 0.00018 0.00032 0.00050 1.88760 A12 1.83417 0.00001 0.00024 0.00011 0.00034 1.83452 A13 2.06956 0.00014 0.00038 0.00056 0.00094 2.07050 A14 1.88724 -0.00002 0.00094 -0.00048 0.00046 1.88770 A15 1.88724 -0.00002 0.00094 -0.00048 0.00046 1.88770 A16 1.88585 -0.00006 -0.00044 -0.00002 -0.00046 1.88539 A17 1.88585 -0.00006 -0.00044 -0.00002 -0.00046 1.88539 A18 1.83445 -0.00000 -0.00166 0.00046 -0.00120 1.83325 A19 2.05153 -0.00008 -0.00063 -0.00019 -0.00082 2.05071 A20 1.90887 0.00002 0.00023 -0.00008 0.00015 1.90901 A21 1.90887 0.00002 0.00023 -0.00008 0.00015 1.90901 A22 1.88132 0.00001 -0.00009 -0.00014 -0.00023 1.88108 A23 1.88132 0.00001 -0.00009 -0.00014 -0.00023 1.88108 A24 1.81748 0.00004 0.00049 0.00076 0.00125 1.81873 A25 2.14522 0.00001 0.00065 -0.00031 0.00034 2.14556 A26 2.01002 0.00012 0.00013 0.00043 0.00056 2.01057 A27 2.12795 -0.00014 -0.00078 -0.00012 -0.00090 2.12705 A28 2.20121 -0.00004 -0.00023 0.00006 -0.00017 2.20104 A29 2.01170 0.00004 0.00022 0.00002 0.00024 2.01193 A30 2.07028 0.00000 0.00001 -0.00008 -0.00006 2.07021 A31 1.94189 0.00002 0.00010 0.00015 0.00024 1.94214 A32 1.95027 0.00001 -0.00059 0.00049 -0.00010 1.95017 A33 1.94189 0.00002 0.00010 0.00015 0.00024 1.94214 A34 1.88459 -0.00001 0.00039 -0.00033 0.00006 1.88465 A35 1.85673 -0.00003 -0.00034 -0.00019 -0.00053 1.85620 A36 1.88459 -0.00001 0.00039 -0.00033 0.00006 1.88465 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.15238 0.00002 -0.00003 0.00013 0.00011 2.15249 D3 -2.15238 -0.00002 0.00003 -0.00013 -0.00011 -2.15249 D4 2.14801 0.00002 -0.00016 0.00024 0.00008 2.14809 D5 -1.98279 0.00003 -0.00019 0.00037 0.00018 -1.98261 D6 -0.00437 -0.00000 -0.00013 0.00010 -0.00003 -0.00440 D7 -2.14801 -0.00002 0.00016 -0.00024 -0.00008 -2.14809 D8 0.00437 0.00000 0.00013 -0.00010 0.00003 0.00440 D9 1.98279 -0.00003 0.00019 -0.00037 -0.00018 1.98261 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.16073 0.00005 0.00024 0.00043 0.00067 -2.16006 D13 0.98086 0.00005 0.00024 0.00043 0.00067 0.98153 D14 2.16073 -0.00005 -0.00024 -0.00043 -0.00067 2.16006 D15 -0.98086 -0.00005 -0.00024 -0.00043 -0.00067 -0.98153 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D17 2.15274 0.00001 0.00050 -0.00003 0.00047 2.15321 D18 -2.15274 -0.00001 -0.00050 0.00003 -0.00047 -2.15321 D19 -2.15297 0.00002 0.00023 0.00022 0.00045 -2.15252 D20 -0.00023 0.00003 0.00073 0.00019 0.00092 0.00069 D21 1.97748 0.00001 -0.00027 0.00025 -0.00003 1.97746 D22 2.15297 -0.00002 -0.00023 -0.00022 -0.00045 2.15252 D23 -1.97748 -0.00001 0.00027 -0.00025 0.00003 -1.97746 D24 0.00023 -0.00003 -0.00073 -0.00019 -0.00092 -0.00069 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.15154 -0.00003 -0.00041 -0.00041 -0.00082 2.15072 D27 -2.15154 0.00003 0.00041 0.00041 0.00082 -2.15072 D28 -2.15343 -0.00003 -0.00118 0.00026 -0.00093 -2.15436 D29 -0.00189 -0.00006 -0.00159 -0.00015 -0.00175 -0.00364 D30 1.97821 0.00001 -0.00077 0.00066 -0.00011 1.97811 D31 2.15343 0.00003 0.00118 -0.00026 0.00093 2.15436 D32 -1.97821 -0.00001 0.00077 -0.00066 0.00011 -1.97811 D33 0.00189 0.00006 0.00159 0.00015 0.00175 0.00364 D34 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -2.16544 0.00003 0.00024 0.00037 0.00061 -2.16484 D37 0.97615 0.00003 0.00024 0.00037 0.00061 0.97676 D38 2.16544 -0.00003 -0.00024 -0.00037 -0.00061 2.16484 D39 -0.97615 -0.00003 -0.00024 -0.00037 -0.00061 -0.97676 D40 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.03355 -0.00001 -0.00015 -0.00002 -0.00017 1.03338 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 -1.03355 0.00001 0.00015 0.00002 0.00017 -1.03338 D47 -2.10804 -0.00001 -0.00015 -0.00002 -0.00017 -2.10822 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 2.10804 0.00001 0.00015 0.00002 0.00017 2.10822 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.001628 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-2.067645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005858 -0.000000 -0.003104 2 6 0 -0.001154 -0.000000 1.548231 3 6 0 1.373851 -0.000000 2.284651 4 6 0 2.672761 0.000000 1.434775 5 6 0 2.523041 0.000000 -0.065252 6 6 0 1.335382 -0.000000 -0.676454 7 1 0 -0.571846 0.869437 1.891192 8 1 0 -0.571846 -0.869437 1.891192 9 1 0 1.309053 -0.000000 -1.767048 10 6 0 3.817233 0.000000 -0.839726 11 1 0 4.428914 -0.880131 -0.594534 12 1 0 3.642920 0.000000 -1.920676 13 1 0 4.428914 0.880131 -0.594534 14 1 0 3.289888 0.868568 1.710921 15 1 0 3.289888 -0.868568 1.710921 16 1 0 1.404459 0.869103 2.950383 17 1 0 1.404459 -0.869103 2.950383 18 1 0 -0.573027 -0.869120 -0.368474 19 1 0 -0.573027 0.869120 -0.368474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551342 0.000000 3 C 2.671594 1.559792 0.000000 4 C 3.040147 2.676320 1.552242 0.000000 5 C 2.529663 2.995812 2.615852 1.507480 0.000000 6 C 1.500775 2.595293 2.961354 2.499173 1.335703 7 H 2.159773 1.095095 2.167132 3.389942 3.763233 8 H 2.159773 1.095095 2.167132 3.389942 3.763233 9 H 2.200111 3.564788 4.052217 3.480139 2.090425 10 C 3.913561 4.503600 3.966340 2.546207 1.508225 11 H 4.559783 4.999156 4.289259 2.824322 2.164975 12 H 4.121973 5.031161 4.778436 3.492887 2.167193 13 H 4.559783 4.999156 4.289259 2.824322 2.164975 14 H 3.815001 3.407614 2.180545 1.100688 2.120674 15 H 3.815001 3.407614 2.180545 1.100688 2.120674 16 H 3.386358 2.167284 1.095206 2.158934 3.331760 17 H 3.386358 2.167284 1.095206 2.158934 3.331760 18 H 1.100248 2.180863 3.403641 3.813426 3.230008 19 H 1.100248 2.180863 3.403641 3.813426 3.230008 6 7 8 9 10 6 C 0.000000 7 H 3.314550 0.000000 8 H 3.314550 1.738874 0.000000 9 H 1.090912 4.204333 4.204333 0.000000 10 C 2.487216 5.241932 5.241932 2.674115 0.000000 11 H 3.217340 5.852129 5.584491 3.447165 1.099501 12 H 2.621606 5.748957 5.748957 2.338918 1.094914 13 H 3.217340 5.584491 5.852129 3.447165 1.099501 14 H 3.205318 3.865939 4.238649 4.095655 2.745598 15 H 3.205318 4.238649 3.865939 4.095655 2.745598 16 H 3.730155 2.242246 2.837285 4.797770 4.576215 17 H 3.730155 2.837285 2.242246 4.797770 4.576215 18 H 2.119492 2.851083 2.259666 2.500721 4.500204 19 H 2.119492 2.259666 2.851083 2.500721 4.500204 11 12 13 14 15 11 H 0.000000 12 H 1.775125 0.000000 13 H 1.760261 1.775125 0.000000 14 H 3.109735 3.750672 2.571505 0.000000 15 H 2.571505 3.750672 3.109735 1.737136 0.000000 16 H 4.977306 5.430770 4.659816 2.256348 2.847913 17 H 4.659816 5.430770 4.977306 2.847913 2.256348 18 H 5.007059 4.575906 5.303809 4.718639 4.387026 19 H 5.303809 4.575906 5.007059 4.387026 4.718639 16 17 18 19 16 H 0.000000 17 H 1.738205 0.000000 18 H 4.236352 3.863323 0.000000 19 H 3.863323 4.236352 1.738240 0.000000 Stoichiometry C7H12 Framework group CS[SG(C7H2),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447818 -1.039077 -0.000000 2 6 0 -0.195105 -1.954158 -0.000000 3 6 0 1.212664 -1.282491 -0.000000 4 6 0 1.297268 0.267444 0.000000 5 6 0 0.000000 1.035294 0.000000 6 6 0 -1.195913 0.440405 0.000000 7 1 0 -0.256804 -2.617109 0.869437 8 1 0 -0.256804 -2.617109 -0.869437 9 1 0 -2.090211 1.065161 0.000000 10 6 0 0.142561 2.536766 0.000000 11 1 0 0.702419 2.884374 -0.880131 12 1 0 -0.831619 3.036577 0.000000 13 1 0 0.702419 2.884374 0.880131 14 1 0 1.885292 0.601105 0.868568 15 1 0 1.885292 0.601105 -0.868568 16 1 0 1.767181 -1.652149 0.869103 17 1 0 1.767181 -1.652149 -0.869103 18 1 0 -2.078140 -1.279639 -0.869120 19 1 0 -2.078140 -1.279639 0.869120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3475539 2.1913426 1.5242081 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.0752898907 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 1.58D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/648714/Gau-22359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000193 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=53299336. 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) = -273.952420891 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000009187 0.000000000 -0.000120016 2 6 0.000124162 0.000000000 0.000131150 3 6 -0.000048486 -0.000000000 0.000037482 4 6 0.000023674 -0.000000000 -0.000043339 5 6 0.000016052 -0.000000000 0.000058804 6 6 -0.000077028 -0.000000000 0.000020053 7 1 -0.000042853 0.000001648 -0.000022127 8 1 -0.000042853 -0.000001648 -0.000022127 9 1 0.000002214 -0.000000000 0.000002824 10 6 0.000011804 0.000000000 -0.000045992 11 1 -0.000007967 -0.000005745 -0.000005235 12 1 0.000020236 -0.000000000 0.000022711 13 1 -0.000007967 0.000005745 -0.000005235 14 1 -0.000013242 -0.000004114 0.000017355 15 1 -0.000013242 0.000004114 0.000017355 16 1 0.000025223 0.000000817 -0.000028286 17 1 0.000025223 -0.000000817 -0.000028286 18 1 -0.000002069 0.000003435 0.000006453 19 1 -0.000002069 -0.000003435 0.000006453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131150 RMS 0.000036376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073103 RMS 0.000015383 Search for a local minimum. Step number 4 out of a maximum of 114 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= -2.19D-06 DEPred=-2.07D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-03 DXNew= 8.4853D-01 1.8498D-02 Trust test= 1.06D+00 RLast= 6.17D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00417 0.00793 0.01168 0.01273 Eigenvalues --- 0.01706 0.02424 0.02635 0.03071 0.03543 Eigenvalues --- 0.04450 0.04847 0.05349 0.05532 0.07093 Eigenvalues --- 0.07208 0.08149 0.08788 0.09321 0.10176 Eigenvalues --- 0.10330 0.10750 0.12498 0.12982 0.15890 Eigenvalues --- 0.16000 0.16000 0.16311 0.21427 0.22021 Eigenvalues --- 0.22541 0.24258 0.25693 0.27118 0.27639 Eigenvalues --- 0.31216 0.31400 0.31526 0.32145 0.33113 Eigenvalues --- 0.33210 0.33690 0.33809 0.33931 0.34277 Eigenvalues --- 0.34367 0.34626 0.34820 0.35267 0.36147 Eigenvalues --- 0.56820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.77511393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07291 -0.07606 0.00315 Iteration 1 RMS(Cart)= 0.00012735 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.15D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93161 0.00007 0.00007 0.00026 0.00034 2.93195 R2 2.83605 -0.00005 0.00001 -0.00015 -0.00014 2.83591 R3 2.07917 -0.00000 -0.00003 -0.00000 -0.00003 2.07914 R4 2.07917 -0.00000 -0.00003 -0.00000 -0.00003 2.07914 R5 2.94758 -0.00001 -0.00018 0.00002 -0.00016 2.94742 R6 2.06943 0.00002 -0.00003 0.00006 0.00003 2.06946 R7 2.06943 0.00002 -0.00003 0.00006 0.00003 2.06946 R8 2.93331 -0.00001 0.00006 -0.00006 -0.00000 2.93331 R9 2.06964 -0.00002 0.00005 -0.00007 -0.00002 2.06962 R10 2.06964 -0.00002 0.00005 -0.00007 -0.00002 2.06962 R11 2.84873 -0.00001 -0.00000 -0.00004 -0.00004 2.84869 R12 2.08000 -0.00001 -0.00002 -0.00002 -0.00003 2.07996 R13 2.08000 -0.00001 -0.00002 -0.00002 -0.00003 2.07996 R14 2.52411 0.00004 0.00002 0.00006 0.00008 2.52419 R15 2.85013 0.00003 0.00003 0.00007 0.00010 2.85023 R16 2.06152 -0.00000 -0.00001 -0.00000 -0.00001 2.06151 R17 2.07776 -0.00000 0.00005 -0.00003 0.00002 2.07777 R18 2.06909 -0.00003 -0.00001 -0.00007 -0.00008 2.06901 R19 2.07776 -0.00000 0.00005 -0.00003 0.00002 2.07777 A1 2.03304 -0.00002 -0.00002 -0.00010 -0.00012 2.03292 A2 1.91096 0.00000 -0.00005 0.00001 -0.00005 1.91091 A3 1.91096 0.00000 -0.00005 0.00001 -0.00005 1.91091 A4 1.88778 0.00001 0.00005 0.00004 0.00009 1.88787 A5 1.88778 0.00001 0.00005 0.00004 0.00009 1.88787 A6 1.82139 -0.00000 0.00004 0.00001 0.00005 1.82144 A7 2.06553 0.00000 -0.00000 0.00004 0.00004 2.06557 A8 1.88767 -0.00003 -0.00004 -0.00026 -0.00031 1.88736 A9 1.88767 -0.00003 -0.00004 -0.00026 -0.00031 1.88736 A10 1.88760 0.00003 0.00003 0.00033 0.00037 1.88797 A11 1.88760 0.00003 0.00003 0.00033 0.00037 1.88797 A12 1.83452 -0.00001 0.00002 -0.00021 -0.00019 1.83433 A13 2.07050 0.00001 0.00006 -0.00004 0.00003 2.07053 A14 1.88770 0.00001 0.00002 0.00017 0.00019 1.88789 A15 1.88770 0.00001 0.00002 0.00017 0.00019 1.88789 A16 1.88539 -0.00002 -0.00003 -0.00024 -0.00027 1.88512 A17 1.88539 -0.00002 -0.00003 -0.00024 -0.00027 1.88512 A18 1.83325 0.00001 -0.00006 0.00021 0.00015 1.83340 A19 2.05071 0.00000 -0.00005 0.00002 -0.00003 2.05068 A20 1.90901 -0.00002 0.00001 -0.00016 -0.00016 1.90886 A21 1.90901 -0.00002 0.00001 -0.00016 -0.00016 1.90886 A22 1.88108 0.00001 -0.00002 0.00016 0.00015 1.88123 A23 1.88108 0.00001 -0.00002 0.00016 0.00015 1.88123 A24 1.81873 0.00000 0.00008 -0.00001 0.00007 1.81880 A25 2.14556 -0.00000 0.00001 0.00002 0.00004 2.14559 A26 2.01057 0.00001 0.00004 0.00001 0.00005 2.01062 A27 2.12705 -0.00001 -0.00005 -0.00003 -0.00009 2.12697 A28 2.20104 0.00001 -0.00001 0.00005 0.00005 2.20108 A29 2.01193 -0.00000 0.00001 -0.00001 0.00001 2.01194 A30 2.07021 -0.00001 -0.00000 -0.00005 -0.00005 2.07016 A31 1.94214 -0.00001 0.00002 -0.00005 -0.00004 1.94210 A32 1.95017 0.00003 0.00000 0.00014 0.00014 1.95031 A33 1.94214 -0.00001 0.00002 -0.00005 -0.00004 1.94210 A34 1.88465 -0.00001 -0.00000 -0.00005 -0.00006 1.88460 A35 1.85620 0.00001 -0.00003 0.00007 0.00004 1.85624 A36 1.88465 -0.00001 -0.00000 -0.00005 -0.00006 1.88460 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.15249 0.00002 0.00001 0.00025 0.00026 2.15275 D3 -2.15249 -0.00002 -0.00001 -0.00025 -0.00026 -2.15275 D4 2.14809 0.00000 0.00001 -0.00001 -0.00000 2.14808 D5 -1.98261 0.00002 0.00002 0.00025 0.00026 -1.98235 D6 -0.00440 -0.00002 0.00000 -0.00026 -0.00026 -0.00466 D7 -2.14809 -0.00000 -0.00001 0.00001 0.00000 -2.14808 D8 0.00440 0.00002 -0.00000 0.00026 0.00026 0.00466 D9 1.98261 -0.00002 -0.00002 -0.00025 -0.00026 1.98235 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.16006 0.00000 0.00004 0.00003 0.00007 -2.15999 D13 0.98153 0.00000 0.00004 0.00003 0.00007 0.98160 D14 2.16006 -0.00000 -0.00004 -0.00003 -0.00007 2.15999 D15 -0.98153 -0.00000 -0.00004 -0.00003 -0.00007 -0.98160 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.15321 -0.00001 0.00003 -0.00021 -0.00018 2.15303 D18 -2.15321 0.00001 -0.00003 0.00021 0.00018 -2.15303 D19 -2.15252 0.00001 0.00003 0.00004 0.00007 -2.15245 D20 0.00069 -0.00000 0.00005 -0.00016 -0.00011 0.00058 D21 1.97746 0.00002 0.00000 0.00025 0.00025 1.97771 D22 2.15252 -0.00001 -0.00003 -0.00004 -0.00007 2.15245 D23 -1.97746 -0.00002 -0.00000 -0.00025 -0.00025 -1.97771 D24 -0.00069 0.00000 -0.00005 0.00016 0.00011 -0.00058 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.15072 0.00001 -0.00005 0.00010 0.00004 2.15076 D27 -2.15072 -0.00001 0.00005 -0.00010 -0.00004 -2.15076 D28 -2.15436 -0.00000 -0.00005 0.00000 -0.00004 -2.15440 D29 -0.00364 0.00000 -0.00010 0.00010 -0.00000 -0.00364 D30 1.97811 -0.00001 0.00001 -0.00009 -0.00009 1.97802 D31 2.15436 0.00000 0.00005 -0.00000 0.00004 2.15440 D32 -1.97811 0.00001 -0.00001 0.00009 0.00009 -1.97802 D33 0.00364 -0.00000 0.00010 -0.00010 0.00000 0.00364 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -2.16484 0.00001 0.00004 0.00007 0.00011 -2.16473 D37 0.97676 0.00001 0.00004 0.00007 0.00011 0.97687 D38 2.16484 -0.00001 -0.00004 -0.00007 -0.00011 2.16473 D39 -0.97676 -0.00001 -0.00004 -0.00007 -0.00011 -0.97687 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 1.03338 0.00000 -0.00001 0.00001 0.00000 1.03338 D45 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D46 -1.03338 -0.00000 0.00001 -0.00001 -0.00000 -1.03338 D47 -2.10822 0.00000 -0.00001 0.00001 0.00000 -2.10822 D48 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 2.10822 -0.00000 0.00001 -0.00001 -0.00000 2.10822 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-8.874713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5513 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,18) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5598 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5522 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5075 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1007 -DE/DX = 0.0 ! ! R13 R(4,15) 1.1007 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3357 -DE/DX = 0.0 ! ! R15 R(5,10) 1.5082 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0909 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0995 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R19 R(10,13) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.4845 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.4899 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.4899 -DE/DX = 0.0 ! ! A4 A(6,1,18) 108.1618 -DE/DX = 0.0 ! ! A5 A(6,1,19) 108.1618 -DE/DX = 0.0 ! ! A6 A(18,1,19) 104.3581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3462 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.1556 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.1556 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.1518 -DE/DX = 0.0 ! ! A11 A(3,2,8) 108.1518 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.1101 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.6308 -DE/DX = 0.0 ! ! A14 A(2,3,16) 108.1571 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.1571 -DE/DX = 0.0 ! ! A16 A(4,3,16) 108.0246 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.0246 -DE/DX = 0.0 ! ! A18 A(16,3,17) 105.0374 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.4968 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.3784 -DE/DX = 0.0 ! ! A21 A(3,4,15) 109.3784 -DE/DX = 0.0 ! ! A22 A(5,4,14) 107.778 -DE/DX = 0.0 ! ! A23 A(5,4,15) 107.778 -DE/DX = 0.0 ! ! A24 A(14,4,15) 104.2056 -DE/DX = 0.0 ! ! A25 A(4,5,6) 122.9314 -DE/DX = 0.0 ! ! A26 A(4,5,10) 115.1974 -DE/DX = 0.0 ! ! A27 A(6,5,10) 121.8712 -DE/DX = 0.0 ! ! A28 A(1,6,5) 126.1102 -DE/DX = 0.0 ! ! A29 A(1,6,9) 115.2753 -DE/DX = 0.0 ! ! A30 A(5,6,9) 118.6145 -DE/DX = 0.0 ! ! A31 A(5,10,11) 111.2762 -DE/DX = 0.0 ! ! A32 A(5,10,12) 111.7367 -DE/DX = 0.0 ! ! A33 A(5,10,13) 111.2762 -DE/DX = 0.0 ! ! A34 A(11,10,12) 107.9826 -DE/DX = 0.0 ! ! A35 A(11,10,13) 106.3523 -DE/DX = 0.0 ! ! A36 A(12,10,13) 107.9826 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 123.3283 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -123.3283 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 123.0762 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) -113.5954 -DE/DX = 0.0 ! ! D6 D(18,1,2,8) -0.2521 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -123.0762 -DE/DX = 0.0 ! ! D8 D(19,1,2,7) 0.2521 -DE/DX = 0.0 ! ! D9 D(19,1,2,8) 113.5954 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) 180.0 -DE/DX = 0.0 ! ! D12 D(18,1,6,5) -123.7625 -DE/DX = 0.0 ! ! D13 D(18,1,6,9) 56.2375 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) 123.7625 -DE/DX = 0.0 ! ! D15 D(19,1,6,9) -56.2375 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) 123.3699 -DE/DX = 0.0 ! ! D18 D(1,2,3,17) -123.3699 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) -123.3302 -DE/DX = 0.0 ! ! D20 D(7,2,3,16) 0.0396 -DE/DX = 0.0 ! ! D21 D(7,2,3,17) 113.2999 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 123.3302 -DE/DX = 0.0 ! ! D23 D(8,2,3,16) -113.2999 -DE/DX = 0.0 ! ! D24 D(8,2,3,17) -0.0396 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,14) 123.2272 -DE/DX = 0.0 ! ! D27 D(2,3,4,15) -123.2272 -DE/DX = 0.0 ! ! D28 D(16,3,4,5) -123.4355 -DE/DX = 0.0 ! ! D29 D(16,3,4,14) -0.2083 -DE/DX = 0.0 ! ! D30 D(16,3,4,15) 113.3373 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 123.4355 -DE/DX = 0.0 ! ! D32 D(17,3,4,14) -113.3373 -DE/DX = 0.0 ! ! D33 D(17,3,4,15) 0.2083 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D36 D(14,4,5,6) -124.0359 -DE/DX = 0.0 ! ! D37 D(14,4,5,10) 55.9641 -DE/DX = 0.0 ! ! D38 D(15,4,5,6) 124.0359 -DE/DX = 0.0 ! ! D39 D(15,4,5,10) -55.9641 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D42 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D43 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,10,11) 59.208 -DE/DX = 0.0 ! ! D45 D(4,5,10,12) 180.0 -DE/DX = 0.0 ! ! D46 D(4,5,10,13) -59.208 -DE/DX = 0.0 ! ! D47 D(6,5,10,11) -120.792 -DE/DX = 0.0 ! ! D48 D(6,5,10,12) 0.0 -DE/DX = 0.0 ! ! D49 D(6,5,10,13) 120.792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005858 -0.000000 -0.003104 2 6 0 -0.001154 -0.000000 1.548231 3 6 0 1.373851 0.000000 2.284651 4 6 0 2.672761 0.000000 1.434775 5 6 0 2.523041 0.000000 -0.065252 6 6 0 1.335382 -0.000000 -0.676454 7 1 0 -0.571846 0.869437 1.891192 8 1 0 -0.571846 -0.869437 1.891192 9 1 0 1.309053 -0.000000 -1.767048 10 6 0 3.817233 0.000000 -0.839726 11 1 0 4.428914 -0.880131 -0.594534 12 1 0 3.642920 0.000000 -1.920676 13 1 0 4.428914 0.880131 -0.594534 14 1 0 3.289888 0.868568 1.710921 15 1 0 3.289888 -0.868568 1.710921 16 1 0 1.404459 0.869103 2.950383 17 1 0 1.404459 -0.869103 2.950383 18 1 0 -0.573027 -0.869120 -0.368474 19 1 0 -0.573027 0.869120 -0.368474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551342 0.000000 3 C 2.671594 1.559792 0.000000 4 C 3.040147 2.676320 1.552242 0.000000 5 C 2.529663 2.995812 2.615852 1.507480 0.000000 6 C 1.500775 2.595293 2.961354 2.499173 1.335703 7 H 2.159773 1.095095 2.167132 3.389942 3.763233 8 H 2.159773 1.095095 2.167132 3.389942 3.763233 9 H 2.200111 3.564788 4.052217 3.480139 2.090425 10 C 3.913561 4.503600 3.966340 2.546207 1.508225 11 H 4.559783 4.999156 4.289259 2.824322 2.164975 12 H 4.121973 5.031161 4.778436 3.492887 2.167193 13 H 4.559783 4.999156 4.289259 2.824322 2.164975 14 H 3.815001 3.407614 2.180545 1.100688 2.120674 15 H 3.815001 3.407614 2.180545 1.100688 2.120674 16 H 3.386358 2.167284 1.095206 2.158934 3.331760 17 H 3.386358 2.167284 1.095206 2.158934 3.331760 18 H 1.100248 2.180863 3.403641 3.813426 3.230008 19 H 1.100248 2.180863 3.403641 3.813426 3.230008 6 7 8 9 10 6 C 0.000000 7 H 3.314550 0.000000 8 H 3.314550 1.738874 0.000000 9 H 1.090912 4.204333 4.204333 0.000000 10 C 2.487216 5.241932 5.241932 2.674115 0.000000 11 H 3.217340 5.852129 5.584491 3.447165 1.099501 12 H 2.621606 5.748957 5.748957 2.338918 1.094914 13 H 3.217340 5.584491 5.852129 3.447165 1.099501 14 H 3.205318 3.865939 4.238649 4.095655 2.745598 15 H 3.205318 4.238649 3.865939 4.095655 2.745598 16 H 3.730155 2.242246 2.837285 4.797770 4.576215 17 H 3.730155 2.837285 2.242246 4.797770 4.576215 18 H 2.119492 2.851083 2.259666 2.500721 4.500204 19 H 2.119492 2.259666 2.851083 2.500721 4.500204 11 12 13 14 15 11 H 0.000000 12 H 1.775125 0.000000 13 H 1.760261 1.775125 0.000000 14 H 3.109735 3.750672 2.571505 0.000000 15 H 2.571505 3.750672 3.109735 1.737136 0.000000 16 H 4.977306 5.430770 4.659816 2.256348 2.847913 17 H 4.659816 5.430770 4.977306 2.847913 2.256348 18 H 5.007059 4.575906 5.303809 4.718639 4.387026 19 H 5.303809 4.575906 5.007059 4.387026 4.718639 16 17 18 19 16 H 0.000000 17 H 1.738205 0.000000 18 H 4.236352 3.863323 0.000000 19 H 3.863323 4.236352 1.738240 0.000000 Stoichiometry C7H12 Framework group CS[SG(C7H2),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447818 -1.039077 -0.000000 2 6 0 -0.195105 -1.954158 0.000000 3 6 0 1.212664 -1.282491 0.000000 4 6 0 1.297268 0.267444 0.000000 5 6 0 0.000000 1.035294 -0.000000 6 6 0 -1.195913 0.440405 -0.000000 7 1 0 -0.256804 -2.617109 0.869437 8 1 0 -0.256804 -2.617109 -0.869437 9 1 0 -2.090211 1.065161 -0.000000 10 6 0 0.142561 2.536766 -0.000000 11 1 0 0.702419 2.884374 -0.880131 12 1 0 -0.831619 3.036577 -0.000000 13 1 0 0.702419 2.884374 0.880131 14 1 0 1.885292 0.601105 0.868568 15 1 0 1.885292 0.601105 -0.868568 16 1 0 1.767181 -1.652149 0.869103 17 1 0 1.767181 -1.652149 -0.869103 18 1 0 -2.078140 -1.279639 -0.869120 19 1 0 -2.078140 -1.279639 0.869120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3475539 2.1913426 1.5242081 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17844 -10.17812 -10.17749 -10.17741 -10.17693 Alpha occ. eigenvalues -- -10.17274 -10.16675 -0.81922 -0.75520 -0.73343 Alpha occ. eigenvalues -- -0.67278 -0.61479 -0.58147 -0.47739 -0.46526 Alpha occ. eigenvalues -- -0.45285 -0.42536 -0.42174 -0.40122 -0.37705 Alpha occ. eigenvalues -- -0.36136 -0.36088 -0.35836 -0.31237 -0.30504 Alpha occ. eigenvalues -- -0.29943 -0.22146 Alpha virt. eigenvalues -- 0.04368 0.08141 0.10380 0.11523 0.12629 Alpha virt. eigenvalues -- 0.15534 0.16656 0.16667 0.17718 0.18626 Alpha virt. eigenvalues -- 0.18684 0.21857 0.22934 0.23614 0.26520 Alpha virt. eigenvalues -- 0.27645 0.27941 0.30893 0.41634 0.46254 Alpha virt. eigenvalues -- 0.50782 0.52263 0.54587 0.55887 0.58050 Alpha virt. eigenvalues -- 0.59650 0.63246 0.65856 0.66170 0.67014 Alpha virt. eigenvalues -- 0.68421 0.69035 0.71629 0.73188 0.74200 Alpha virt. eigenvalues -- 0.78398 0.80276 0.81621 0.82552 0.83929 Alpha virt. eigenvalues -- 0.86373 0.88269 0.88845 0.90224 0.91264 Alpha virt. eigenvalues -- 0.91577 0.93643 0.94078 0.96176 0.96565 Alpha virt. eigenvalues -- 0.97775 0.99811 1.09637 1.16689 1.18868 Alpha virt. eigenvalues -- 1.25339 1.27908 1.38058 1.42853 1.45694 Alpha virt. eigenvalues -- 1.52220 1.61059 1.69710 1.72221 1.74858 Alpha virt. eigenvalues -- 1.81776 1.84674 1.86806 1.88438 1.90030 Alpha virt. eigenvalues -- 1.92675 1.95000 2.06747 2.09636 2.09970 Alpha virt. eigenvalues -- 2.10773 2.14089 2.15633 2.21260 2.21429 Alpha virt. eigenvalues -- 2.21740 2.30803 2.33893 2.35674 2.38561 Alpha virt. eigenvalues -- 2.40390 2.53836 2.55791 2.58368 2.61309 Alpha virt. eigenvalues -- 2.64097 2.66541 2.73006 2.99248 3.11011 Alpha virt. eigenvalues -- 4.07468 4.18988 4.21850 4.31553 4.44050 Alpha virt. eigenvalues -- 4.46352 4.71441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048472 0.357117 -0.034128 -0.031303 -0.020894 0.359495 2 C 0.357117 4.996912 0.371593 -0.033592 -0.010576 -0.037086 3 C -0.034128 0.371593 4.999177 0.344281 -0.026798 -0.012201 4 C -0.031303 -0.033592 0.344281 5.113317 0.383211 -0.039115 5 C -0.020894 -0.010576 -0.026798 0.383211 4.589431 0.737679 6 C 0.359495 -0.037086 -0.012201 -0.039115 0.737679 4.924139 7 H -0.033742 0.379189 -0.035626 0.002394 0.000594 0.001459 8 H -0.033742 0.379189 -0.035626 0.002394 0.000594 0.001459 9 H -0.060820 0.004720 -0.000124 0.008434 -0.036735 0.350804 10 C 0.008032 0.000040 0.004919 -0.083163 0.362870 -0.036956 11 H -0.000187 0.000006 -0.000033 -0.000989 -0.032962 -0.001048 12 H 0.000008 0.000015 -0.000163 0.004693 -0.028087 -0.003570 13 H -0.000187 0.000006 -0.000033 -0.000989 -0.032962 -0.001048 14 H 0.000660 0.002136 -0.033706 0.364452 -0.038007 -0.000795 15 H 0.000660 0.002136 -0.033706 0.364452 -0.038007 -0.000795 16 H 0.002400 -0.035555 0.378752 -0.033000 0.000826 0.000634 17 H 0.002400 -0.035555 0.378752 -0.033000 0.000826 0.000634 18 H 0.368821 -0.034555 0.002302 0.000575 -0.001340 -0.035343 19 H 0.368821 -0.034555 0.002302 0.000575 -0.001340 -0.035343 7 8 9 10 11 12 1 C -0.033742 -0.033742 -0.060820 0.008032 -0.000187 0.000008 2 C 0.379189 0.379189 0.004720 0.000040 0.000006 0.000015 3 C -0.035626 -0.035626 -0.000124 0.004919 -0.000033 -0.000163 4 C 0.002394 0.002394 0.008434 -0.083163 -0.000989 0.004693 5 C 0.000594 0.000594 -0.036735 0.362870 -0.032962 -0.028087 6 C 0.001459 0.001459 0.350804 -0.036956 -0.001048 -0.003570 7 H 0.603111 -0.040588 -0.000130 0.000000 -0.000000 -0.000000 8 H -0.040588 0.603111 -0.000130 0.000000 0.000000 -0.000000 9 H -0.000130 -0.000130 0.637598 -0.017466 0.000242 0.008579 10 C 0.000000 0.000000 -0.017466 5.191681 0.362312 0.360877 11 H -0.000000 0.000000 0.000242 0.362312 0.588270 -0.027975 12 H -0.000000 -0.000000 0.008579 0.360877 -0.027975 0.564063 13 H 0.000000 -0.000000 0.000242 0.362312 -0.039407 -0.027975 14 H -0.000029 -0.000118 -0.000190 -0.002064 -0.000970 -0.000058 15 H -0.000118 -0.000029 -0.000190 -0.002064 0.005623 -0.000058 16 H -0.012681 0.004764 0.000008 -0.000116 -0.000004 0.000003 17 H 0.004764 -0.012681 0.000008 -0.000116 0.000004 0.000003 18 H 0.004137 -0.010946 -0.000846 -0.000164 0.000024 -0.000010 19 H -0.010946 0.004137 -0.000846 -0.000164 -0.000006 -0.000010 13 14 15 16 17 18 1 C -0.000187 0.000660 0.000660 0.002400 0.002400 0.368821 2 C 0.000006 0.002136 0.002136 -0.035555 -0.035555 -0.034555 3 C -0.000033 -0.033706 -0.033706 0.378752 0.378752 0.002302 4 C -0.000989 0.364452 0.364452 -0.033000 -0.033000 0.000575 5 C -0.032962 -0.038007 -0.038007 0.000826 0.000826 -0.001340 6 C -0.001048 -0.000795 -0.000795 0.000634 0.000634 -0.035343 7 H 0.000000 -0.000029 -0.000118 -0.012681 0.004764 0.004137 8 H -0.000000 -0.000118 -0.000029 0.004764 -0.012681 -0.010946 9 H 0.000242 -0.000190 -0.000190 0.000008 0.000008 -0.000846 10 C 0.362312 -0.002064 -0.002064 -0.000116 -0.000116 -0.000164 11 H -0.039407 -0.000970 0.005623 -0.000004 0.000004 0.000024 12 H -0.027975 -0.000058 -0.000058 0.000003 0.000003 -0.000010 13 H 0.588270 0.005623 -0.000970 0.000004 -0.000004 -0.000006 14 H 0.005623 0.615603 -0.046001 -0.011016 0.004079 -0.000029 15 H -0.000970 -0.046001 0.615603 0.004079 -0.011016 0.000088 16 H 0.000004 -0.011016 0.004079 0.603428 -0.040634 -0.000120 17 H -0.000004 0.004079 -0.011016 -0.040634 0.603428 -0.000033 18 H -0.000006 -0.000029 0.000088 -0.000120 -0.000033 0.609854 19 H 0.000024 0.000088 -0.000029 -0.000033 -0.000120 -0.044797 19 1 C 0.368821 2 C -0.034555 3 C 0.002302 4 C 0.000575 5 C -0.001340 6 C -0.035343 7 H -0.010946 8 H 0.004137 9 H -0.000846 10 C -0.000164 11 H -0.000006 12 H -0.000010 13 H 0.000024 14 H 0.000088 15 H -0.000029 16 H -0.000033 17 H -0.000120 18 H -0.044797 19 H 0.609854 Mulliken charges: 1 1 C -0.301884 2 C -0.271586 3 C -0.269934 4 C -0.333626 5 C 0.191678 6 C -0.173001 7 H 0.138215 8 H 0.138215 9 H 0.106841 10 C -0.510768 11 H 0.147100 12 H 0.149666 13 H 0.147100 14 H 0.140343 15 H 0.140343 16 H 0.138261 17 H 0.138261 18 H 0.142388 19 H 0.142388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017107 2 C 0.004843 3 C 0.006588 4 C -0.052939 5 C 0.191678 6 C -0.066160 10 C -0.066903 Electronic spatial extent (au): = 856.4686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2234 Y= -0.2032 Z= -0.0000 Tot= 0.3020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6528 YY= -43.9297 ZZ= -44.9844 XY= 0.3403 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5362 YY= 0.2592 ZZ= -0.7954 XY= 0.3403 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1215 YYY= 0.1107 ZZZ= -0.0000 XYY= -0.4866 XXY= 0.7771 XXZ= -0.0000 XZZ= 1.8935 YZZ= -2.0065 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.1249 YYYY= -724.1342 ZZZZ= -80.0094 XXXY= -15.8016 XXXZ= -0.0000 YYYX= -15.7060 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -181.2276 XXZZ= -74.2424 YYZZ= -128.8968 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -1.6582 N-N= 3.020752898907D+02 E-N=-1.237216060557D+03 KE= 2.711658293530D+02 Symmetry A' KE= 2.591205951004D+02 Symmetry A" KE= 1.204523425255D+01 B after Tr= 0.005205 0.000000 0.004567 Rot= 1.000000 -0.000000 -0.000632 0.000000 Ang= -0.07 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,1,B5,2,A4,5,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 H,6,B8,1,A7,5,D6,0 C,5,B9,4,A8,6,D7,0 H,10,B10,5,A9,9,D8,0 H,10,B11,5,A10,11,D9,0 H,10,B12,5,A11,11,D10,0 H,4,B13,3,A12,5,D11,0 H,4,B14,3,A13,5,D12,0 H,3,B15,2,A14,4,D13,0 H,3,B16,2,A15,4,D14,0 H,1,B17,2,A16,6,D15,0 H,1,B18,2,A17,6,D16,0 Variables: B1=1.5513416 B2=1.55979203 B3=1.55224245 B4=1.50748036 B5=1.50077466 B6=1.09509456 B7=1.09509456 B8=1.09091192 B9=1.50822481 B10=1.09950095 B11=1.09491432 B12=1.09950095 B13=1.10068786 B14=1.10068786 B15=1.09520584 B16=1.09520584 B17=1.1002482 B18=1.1002482 A1=118.34620093 A2=118.63084561 A3=117.49682117 A4=116.48452675 A5=108.15556262 A6=108.15556262 A7=115.27531251 A8=115.19739744 A9=111.27622875 A10=111.73665913 A11=111.27622875 A12=109.37844487 A13=109.37844487 A14=108.15713672 A15=108.15713672 A16=109.48993292 A17=109.48993292 D1=0. D2=0. D3=0. D4=123.32834617 D5=-123.32834617 D6=180. D7=180. D8=-120.79195009 D9=120.79195009 D10=-118.41609982 D11=123.22722631 D12=-123.22722631 D13=123.36987424 D14=-123.36987424 D15=123.07623608 D16=-123.07623608 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C7H12\BESSELMAN\12-Oct-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H12 Cs\\0,1\C,-0.00 58578552,0.,-0.0031039358\C,-0.0011536765,0.,1.5482305319\C,1.37385054 28,0.,2.2846506441\C,2.6727606805,0.,1.4347747245\C,2.5230414537,0.,-0 .0652523363\C,1.3353820948,0.,-0.6764537426\H,-0.5718455116,0.86943681 97,1.8911919602\H,-0.5718455116,-0.8694368197,1.8911919602\H,1.3090531 971,0.,-1.7670479\C,3.8172331435,0.,-0.8397263238\H,4.4289137161,-0.88 01305114,-0.594533562\H,3.6429200268,0.,-1.9206760493\H,4.4289137161,0 .8801305114,-0.594533562\H,3.2898879109,0.868568222,1.7109213897\H,3.2 898879109,-0.868568222,1.7109213897\H,1.4044590408,0.8691026766,2.9503 829365\H,1.4044590408,-0.8691026766,2.9503829365\H,-0.5730271603,-0.86 91201536,-0.3684739318\H,-0.5730271603,0.8691201536,-0.3684739318\\Ver sion=ES64L-G16RevC.01\State=1-A'\HF=-273.9524209\RMSD=8.335e-09\RMSF=3 .638e-05\Dipole=-0.012351,0.,0.1181906\Quadrupole=0.5064847,-0.5913925 ,0.0849079,0.,0.1737612,0.\PG=CS [SG(C7H2),X(H10)]\\@ The archive entry for this job was punched. BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 5 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 29.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Oct 12 09:43:12 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-13362/648714/Gau-22359.chk" -------- C7H12 Cs -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0058578552,0.,-0.0031039358 C,0,-0.0011536765,0.,1.5482305319 C,0,1.3738505428,0.,2.2846506441 C,0,2.6727606805,0.,1.4347747245 C,0,2.5230414537,0.,-0.0652523363 C,0,1.3353820948,0.,-0.6764537426 H,0,-0.5718455116,0.8694368197,1.8911919602 H,0,-0.5718455116,-0.8694368197,1.8911919602 H,0,1.3090531971,0.,-1.7670479 C,0,3.8172331435,0.,-0.8397263238 H,0,4.4289137161,-0.8801305114,-0.594533562 H,0,3.6429200268,0.,-1.9206760493 H,0,4.4289137161,0.8801305114,-0.594533562 H,0,3.2898879109,0.868568222,1.7109213897 H,0,3.2898879109,-0.868568222,1.7109213897 H,0,1.4044590408,0.8691026766,2.9503829365 H,0,1.4044590408,-0.8691026766,2.9503829365 H,0,-0.5730271603,-0.8691201536,-0.3684739318 H,0,-0.5730271603,0.8691201536,-0.3684739318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5513 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5598 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0951 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5522 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0952 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0952 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5075 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1007 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.1007 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3357 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.5082 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0909 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(10,13) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.4845 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.4899 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.4899 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 108.1618 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 108.1618 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 104.3581 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3462 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.1556 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 108.1556 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 108.1518 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 108.1518 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.1101 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.6308 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 108.1571 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 108.1571 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 108.0246 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 108.0246 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 105.0374 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 117.4968 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.3784 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 109.3784 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 107.778 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 107.778 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 104.2056 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 122.9314 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 115.1974 calculate D2E/DX2 analytically ! ! A27 A(6,5,10) 121.8712 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 126.1102 calculate D2E/DX2 analytically ! ! A29 A(1,6,9) 115.2753 calculate D2E/DX2 analytically ! ! A30 A(5,6,9) 118.6145 calculate D2E/DX2 analytically ! ! A31 A(5,10,11) 111.2762 calculate D2E/DX2 analytically ! ! A32 A(5,10,12) 111.7367 calculate D2E/DX2 analytically ! ! A33 A(5,10,13) 111.2762 calculate D2E/DX2 analytically ! ! A34 A(11,10,12) 107.9826 calculate D2E/DX2 analytically ! ! A35 A(11,10,13) 106.3523 calculate D2E/DX2 analytically ! ! A36 A(12,10,13) 107.9826 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 123.3283 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -123.3283 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 123.0762 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,7) -113.5954 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,8) -0.2521 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -123.0762 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,7) 0.2521 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,8) 113.5954 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(18,1,6,5) -123.7625 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,9) 56.2375 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,5) 123.7625 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,9) -56.2375 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,16) 123.3699 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,17) -123.3699 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) -123.3302 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,16) 0.0396 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,17) 113.2999 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 123.3302 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,16) -113.2999 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,17) -0.0396 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,14) 123.2272 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,15) -123.2272 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,5) -123.4355 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,14) -0.2083 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,15) 113.3373 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,5) 123.4355 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,14) -113.3373 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,15) 0.2083 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,6) -124.0359 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,10) 55.9641 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,6) 124.0359 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,10) -55.9641 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,10,11) 59.208 calculate D2E/DX2 analytically ! ! D45 D(4,5,10,12) 180.0 calculate D2E/DX2 analytically ! ! D46 D(4,5,10,13) -59.208 calculate D2E/DX2 analytically ! ! D47 D(6,5,10,11) -120.792 calculate D2E/DX2 analytically ! ! D48 D(6,5,10,12) 0.0 calculate D2E/DX2 analytically ! ! D49 D(6,5,10,13) 120.792 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 -0.005858 -0.000000 -0.003104 2 6 0 -0.001154 -0.000000 1.548231 3 6 0 1.373851 0.000000 2.284651 4 6 0 2.672761 0.000000 1.434775 5 6 0 2.523041 0.000000 -0.065252 6 6 0 1.335382 -0.000000 -0.676454 7 1 0 -0.571846 0.869437 1.891192 8 1 0 -0.571846 -0.869437 1.891192 9 1 0 1.309053 -0.000000 -1.767048 10 6 0 3.817233 0.000000 -0.839726 11 1 0 4.428914 -0.880131 -0.594534 12 1 0 3.642920 0.000000 -1.920676 13 1 0 4.428914 0.880131 -0.594534 14 1 0 3.289888 0.868568 1.710921 15 1 0 3.289888 -0.868568 1.710921 16 1 0 1.404459 0.869103 2.950383 17 1 0 1.404459 -0.869103 2.950383 18 1 0 -0.573027 -0.869120 -0.368474 19 1 0 -0.573027 0.869120 -0.368474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551342 0.000000 3 C 2.671594 1.559792 0.000000 4 C 3.040147 2.676320 1.552242 0.000000 5 C 2.529663 2.995812 2.615852 1.507480 0.000000 6 C 1.500775 2.595293 2.961354 2.499173 1.335703 7 H 2.159773 1.095095 2.167132 3.389942 3.763233 8 H 2.159773 1.095095 2.167132 3.389942 3.763233 9 H 2.200111 3.564788 4.052217 3.480139 2.090425 10 C 3.913561 4.503600 3.966340 2.546207 1.508225 11 H 4.559783 4.999156 4.289259 2.824322 2.164975 12 H 4.121973 5.031161 4.778436 3.492887 2.167193 13 H 4.559783 4.999156 4.289259 2.824322 2.164975 14 H 3.815001 3.407614 2.180545 1.100688 2.120674 15 H 3.815001 3.407614 2.180545 1.100688 2.120674 16 H 3.386358 2.167284 1.095206 2.158934 3.331760 17 H 3.386358 2.167284 1.095206 2.158934 3.331760 18 H 1.100248 2.180863 3.403641 3.813426 3.230008 19 H 1.100248 2.180863 3.403641 3.813426 3.230008 6 7 8 9 10 6 C 0.000000 7 H 3.314550 0.000000 8 H 3.314550 1.738874 0.000000 9 H 1.090912 4.204333 4.204333 0.000000 10 C 2.487216 5.241932 5.241932 2.674115 0.000000 11 H 3.217340 5.852129 5.584491 3.447165 1.099501 12 H 2.621606 5.748957 5.748957 2.338918 1.094914 13 H 3.217340 5.584491 5.852129 3.447165 1.099501 14 H 3.205318 3.865939 4.238649 4.095655 2.745598 15 H 3.205318 4.238649 3.865939 4.095655 2.745598 16 H 3.730155 2.242246 2.837285 4.797770 4.576215 17 H 3.730155 2.837285 2.242246 4.797770 4.576215 18 H 2.119492 2.851083 2.259666 2.500721 4.500204 19 H 2.119492 2.259666 2.851083 2.500721 4.500204 11 12 13 14 15 11 H 0.000000 12 H 1.775125 0.000000 13 H 1.760261 1.775125 0.000000 14 H 3.109735 3.750672 2.571505 0.000000 15 H 2.571505 3.750672 3.109735 1.737136 0.000000 16 H 4.977306 5.430770 4.659816 2.256348 2.847913 17 H 4.659816 5.430770 4.977306 2.847913 2.256348 18 H 5.007059 4.575906 5.303809 4.718639 4.387026 19 H 5.303809 4.575906 5.007059 4.387026 4.718639 16 17 18 19 16 H 0.000000 17 H 1.738205 0.000000 18 H 4.236352 3.863323 0.000000 19 H 3.863323 4.236352 1.738240 0.000000 Stoichiometry C7H12 Framework group CS[SG(C7H2),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447818 -1.039077 0.000000 2 6 0 -0.195105 -1.954158 0.000000 3 6 0 1.212664 -1.282491 0.000000 4 6 0 1.297268 0.267444 0.000000 5 6 0 0.000000 1.035294 0.000000 6 6 0 -1.195913 0.440405 0.000000 7 1 0 -0.256804 -2.617109 0.869437 8 1 0 -0.256804 -2.617109 -0.869437 9 1 0 -2.090211 1.065161 0.000000 10 6 0 0.142561 2.536766 0.000000 11 1 0 0.702419 2.884374 -0.880131 12 1 0 -0.831619 3.036577 0.000000 13 1 0 0.702419 2.884374 0.880131 14 1 0 1.885292 0.601105 0.868568 15 1 0 1.885292 0.601105 -0.868568 16 1 0 1.767181 -1.652149 0.869103 17 1 0 1.767181 -1.652149 -0.869103 18 1 0 -2.078140 -1.279639 -0.869120 19 1 0 -2.078140 -1.279639 0.869120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3475539 2.1913426 1.5242081 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.0752898907 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 1.58D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/648714/Gau-22359.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=53299336. 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) = -273.952420891 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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 symmetry-blocked form, NReq=53307156. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 6.12D-15 2.22D-09 XBig12= 6.77D+01 5.69D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.12D-15 2.22D-09 XBig12= 8.53D+00 9.39D-01. 45 vectors produced by pass 2 Test12= 6.12D-15 2.22D-09 XBig12= 4.73D-02 4.67D-02. 45 vectors produced by pass 3 Test12= 6.12D-15 2.22D-09 XBig12= 1.08D-04 1.64D-03. 45 vectors produced by pass 4 Test12= 6.12D-15 2.22D-09 XBig12= 1.22D-07 4.57D-05. 24 vectors produced by pass 5 Test12= 6.12D-15 2.22D-09 XBig12= 8.30D-11 1.35D-06. 3 vectors produced by pass 6 Test12= 6.12D-15 2.22D-09 XBig12= 6.85D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 252 with 45 vectors. Isotropic polarizability for W= 0.000000 70.94 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17844 -10.17812 -10.17749 -10.17741 -10.17693 Alpha occ. eigenvalues -- -10.17274 -10.16675 -0.81922 -0.75520 -0.73343 Alpha occ. eigenvalues -- -0.67278 -0.61479 -0.58147 -0.47739 -0.46526 Alpha occ. eigenvalues -- -0.45285 -0.42536 -0.42174 -0.40122 -0.37705 Alpha occ. eigenvalues -- -0.36136 -0.36088 -0.35836 -0.31237 -0.30504 Alpha occ. eigenvalues -- -0.29943 -0.22146 Alpha virt. eigenvalues -- 0.04368 0.08141 0.10380 0.11523 0.12629 Alpha virt. eigenvalues -- 0.15534 0.16656 0.16667 0.17718 0.18626 Alpha virt. eigenvalues -- 0.18684 0.21857 0.22934 0.23614 0.26520 Alpha virt. eigenvalues -- 0.27645 0.27941 0.30893 0.41634 0.46254 Alpha virt. eigenvalues -- 0.50782 0.52263 0.54587 0.55887 0.58050 Alpha virt. eigenvalues -- 0.59650 0.63246 0.65856 0.66170 0.67014 Alpha virt. eigenvalues -- 0.68421 0.69035 0.71629 0.73188 0.74200 Alpha virt. eigenvalues -- 0.78398 0.80276 0.81621 0.82552 0.83929 Alpha virt. eigenvalues -- 0.86373 0.88269 0.88845 0.90224 0.91264 Alpha virt. eigenvalues -- 0.91577 0.93643 0.94078 0.96176 0.96565 Alpha virt. eigenvalues -- 0.97775 0.99811 1.09637 1.16689 1.18868 Alpha virt. eigenvalues -- 1.25339 1.27908 1.38058 1.42853 1.45694 Alpha virt. eigenvalues -- 1.52220 1.61059 1.69710 1.72221 1.74858 Alpha virt. eigenvalues -- 1.81776 1.84674 1.86806 1.88438 1.90030 Alpha virt. eigenvalues -- 1.92675 1.95000 2.06747 2.09636 2.09970 Alpha virt. eigenvalues -- 2.10773 2.14089 2.15633 2.21260 2.21429 Alpha virt. eigenvalues -- 2.21740 2.30803 2.33893 2.35674 2.38561 Alpha virt. eigenvalues -- 2.40390 2.53836 2.55791 2.58368 2.61309 Alpha virt. eigenvalues -- 2.64097 2.66541 2.73006 2.99248 3.11011 Alpha virt. eigenvalues -- 4.07468 4.18988 4.21850 4.31553 4.44050 Alpha virt. eigenvalues -- 4.46352 4.71441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048473 0.357117 -0.034128 -0.031303 -0.020894 0.359495 2 C 0.357117 4.996912 0.371593 -0.033592 -0.010576 -0.037086 3 C -0.034128 0.371593 4.999178 0.344281 -0.026798 -0.012201 4 C -0.031303 -0.033592 0.344281 5.113317 0.383212 -0.039115 5 C -0.020894 -0.010576 -0.026798 0.383212 4.589431 0.737679 6 C 0.359495 -0.037086 -0.012201 -0.039115 0.737679 4.924139 7 H -0.033742 0.379189 -0.035626 0.002394 0.000594 0.001459 8 H -0.033742 0.379189 -0.035626 0.002394 0.000594 0.001459 9 H -0.060820 0.004720 -0.000124 0.008434 -0.036735 0.350804 10 C 0.008032 0.000040 0.004919 -0.083163 0.362870 -0.036956 11 H -0.000187 0.000006 -0.000033 -0.000989 -0.032962 -0.001048 12 H 0.000008 0.000015 -0.000163 0.004693 -0.028087 -0.003570 13 H -0.000187 0.000006 -0.000033 -0.000989 -0.032962 -0.001048 14 H 0.000660 0.002136 -0.033706 0.364452 -0.038007 -0.000795 15 H 0.000660 0.002136 -0.033706 0.364452 -0.038007 -0.000795 16 H 0.002400 -0.035555 0.378752 -0.033000 0.000826 0.000634 17 H 0.002400 -0.035555 0.378752 -0.033000 0.000826 0.000634 18 H 0.368821 -0.034555 0.002302 0.000575 -0.001340 -0.035343 19 H 0.368821 -0.034555 0.002302 0.000575 -0.001340 -0.035343 7 8 9 10 11 12 1 C -0.033742 -0.033742 -0.060820 0.008032 -0.000187 0.000008 2 C 0.379189 0.379189 0.004720 0.000040 0.000006 0.000015 3 C -0.035626 -0.035626 -0.000124 0.004919 -0.000033 -0.000163 4 C 0.002394 0.002394 0.008434 -0.083163 -0.000989 0.004693 5 C 0.000594 0.000594 -0.036735 0.362870 -0.032962 -0.028087 6 C 0.001459 0.001459 0.350804 -0.036956 -0.001048 -0.003570 7 H 0.603111 -0.040588 -0.000130 0.000000 -0.000000 -0.000000 8 H -0.040588 0.603111 -0.000130 0.000000 0.000000 -0.000000 9 H -0.000130 -0.000130 0.637598 -0.017466 0.000242 0.008579 10 C 0.000000 0.000000 -0.017466 5.191681 0.362312 0.360877 11 H -0.000000 0.000000 0.000242 0.362312 0.588270 -0.027975 12 H -0.000000 -0.000000 0.008579 0.360877 -0.027975 0.564063 13 H 0.000000 -0.000000 0.000242 0.362312 -0.039407 -0.027975 14 H -0.000029 -0.000118 -0.000190 -0.002064 -0.000970 -0.000058 15 H -0.000118 -0.000029 -0.000190 -0.002064 0.005623 -0.000058 16 H -0.012681 0.004764 0.000008 -0.000116 -0.000004 0.000003 17 H 0.004764 -0.012681 0.000008 -0.000116 0.000004 0.000003 18 H 0.004137 -0.010946 -0.000846 -0.000164 0.000024 -0.000010 19 H -0.010946 0.004137 -0.000846 -0.000164 -0.000006 -0.000010 13 14 15 16 17 18 1 C -0.000187 0.000660 0.000660 0.002400 0.002400 0.368821 2 C 0.000006 0.002136 0.002136 -0.035555 -0.035555 -0.034555 3 C -0.000033 -0.033706 -0.033706 0.378752 0.378752 0.002302 4 C -0.000989 0.364452 0.364452 -0.033000 -0.033000 0.000575 5 C -0.032962 -0.038007 -0.038007 0.000826 0.000826 -0.001340 6 C -0.001048 -0.000795 -0.000795 0.000634 0.000634 -0.035343 7 H 0.000000 -0.000029 -0.000118 -0.012681 0.004764 0.004137 8 H -0.000000 -0.000118 -0.000029 0.004764 -0.012681 -0.010946 9 H 0.000242 -0.000190 -0.000190 0.000008 0.000008 -0.000846 10 C 0.362312 -0.002064 -0.002064 -0.000116 -0.000116 -0.000164 11 H -0.039407 -0.000970 0.005623 -0.000004 0.000004 0.000024 12 H -0.027975 -0.000058 -0.000058 0.000003 0.000003 -0.000010 13 H 0.588270 0.005623 -0.000970 0.000004 -0.000004 -0.000006 14 H 0.005623 0.615603 -0.046001 -0.011016 0.004079 -0.000029 15 H -0.000970 -0.046001 0.615603 0.004079 -0.011016 0.000088 16 H 0.000004 -0.011016 0.004079 0.603428 -0.040634 -0.000120 17 H -0.000004 0.004079 -0.011016 -0.040634 0.603428 -0.000033 18 H -0.000006 -0.000029 0.000088 -0.000120 -0.000033 0.609854 19 H 0.000024 0.000088 -0.000029 -0.000033 -0.000120 -0.044797 19 1 C 0.368821 2 C -0.034555 3 C 0.002302 4 C 0.000575 5 C -0.001340 6 C -0.035343 7 H -0.010946 8 H 0.004137 9 H -0.000846 10 C -0.000164 11 H -0.000006 12 H -0.000010 13 H 0.000024 14 H 0.000088 15 H -0.000029 16 H -0.000033 17 H -0.000120 18 H -0.044797 19 H 0.609854 Mulliken charges: 1 1 C -0.301884 2 C -0.271586 3 C -0.269934 4 C -0.333626 5 C 0.191678 6 C -0.173001 7 H 0.138215 8 H 0.138215 9 H 0.106841 10 C -0.510768 11 H 0.147100 12 H 0.149666 13 H 0.147100 14 H 0.140343 15 H 0.140343 16 H 0.138261 17 H 0.138261 18 H 0.142388 19 H 0.142388 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017107 2 C 0.004843 3 C 0.006588 4 C -0.052939 5 C 0.191678 6 C -0.066160 10 C -0.066903 APT charges: 1 1 C 0.123273 2 C 0.111621 3 C 0.114873 4 C 0.104725 5 C 0.064448 6 C -0.019793 7 H -0.052029 8 H -0.052029 9 H -0.025412 10 C 0.091203 11 H -0.040865 12 H -0.023217 13 H -0.040865 14 H -0.058636 15 H -0.058636 16 H -0.053814 17 H -0.053814 18 H -0.065515 19 H -0.065515 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007758 2 C 0.007563 3 C 0.007245 4 C -0.012548 5 C 0.064448 6 C -0.045205 10 C -0.013745 Electronic spatial extent (au): = 856.4686 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2235 Y= -0.2032 Z= 0.0000 Tot= 0.3020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6528 YY= -43.9297 ZZ= -44.9844 XY= 0.3403 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5362 YY= 0.2592 ZZ= -0.7954 XY= 0.3403 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1215 YYY= 0.1107 ZZZ= -0.0000 XYY= -0.4866 XXY= 0.7771 XXZ= 0.0000 XZZ= 1.8935 YZZ= -2.0065 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.1248 YYYY= -724.1342 ZZZZ= -80.0094 XXXY= -15.8016 XXXZ= -0.0000 YYYX= -15.7060 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -181.2276 XXZZ= -74.2424 YYZZ= -128.8968 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -1.6582 N-N= 3.020752898907D+02 E-N=-1.237216063348D+03 KE= 2.711658301396D+02 Symmetry A' KE= 2.591205956207D+02 Symmetry A" KE= 1.204523451893D+01 Exact polarizability: 79.261 7.059 80.308 -0.000 -0.000 53.259 Approx polarizability: 116.273 14.644 99.239 -0.000 -0.000 79.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -264.6857 -125.9120 -7.0226 -0.0010 -0.0007 0.0004 Low frequencies --- 7.6234 8.5961 173.5795 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8631614 0.6605767 3.4466571 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 -- -264.6857 -125.9083 173.5788 Red. masses -- 1.5309 1.7302 1.2677 Frc consts -- 0.0632 0.0162 0.0225 IR Inten -- 0.0019 0.3028 1.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 0.00 -0.00 0.13 -0.00 0.00 0.05 2 6 0.00 -0.00 -0.14 0.00 -0.00 -0.09 0.00 0.00 0.04 3 6 -0.00 0.00 0.14 -0.00 -0.00 -0.07 0.00 -0.00 -0.02 4 6 -0.00 -0.00 -0.07 -0.00 -0.00 0.17 -0.00 -0.00 -0.05 5 6 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.05 6 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.05 -0.00 0.00 -0.08 7 1 -0.04 -0.26 -0.34 0.04 -0.16 -0.21 0.02 0.02 0.06 8 1 0.04 0.26 -0.34 -0.04 0.16 -0.21 -0.02 -0.02 0.06 9 1 0.00 -0.00 0.04 -0.00 -0.00 -0.14 0.00 0.00 -0.11 10 6 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.00 0.00 0.08 11 1 0.00 0.00 -0.00 0.04 -0.03 -0.07 0.46 0.06 0.39 12 1 0.00 -0.00 -0.01 0.00 0.00 -0.14 -0.00 0.00 -0.38 13 1 -0.00 -0.00 -0.00 -0.04 0.03 -0.07 -0.46 -0.06 0.39 14 1 0.11 0.09 -0.18 -0.21 -0.11 0.35 0.02 0.02 -0.08 15 1 -0.11 -0.09 -0.18 0.21 0.11 0.35 -0.02 -0.02 -0.08 16 1 -0.23 0.14 0.35 0.07 -0.14 -0.17 0.03 0.02 -0.02 17 1 0.23 -0.14 0.35 -0.07 0.14 -0.17 -0.03 -0.02 -0.02 18 1 -0.13 -0.02 0.16 -0.20 -0.08 0.30 -0.07 -0.09 0.13 19 1 0.13 0.02 0.16 0.20 0.08 0.30 0.07 0.09 0.13 4 5 6 A" A' A" Frequencies -- 237.1235 334.8685 418.1607 Red. masses -- 1.6995 2.4827 2.1754 Frc consts -- 0.0563 0.1640 0.2241 IR Inten -- 1.1882 0.3676 2.0751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 -0.00 -0.07 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.05 0.07 0.01 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.01 0.03 0.08 -0.00 -0.00 -0.00 -0.03 4 6 0.00 -0.00 0.03 -0.13 0.05 0.00 0.00 -0.00 0.01 5 6 0.00 -0.00 0.08 -0.14 -0.01 0.00 0.00 0.00 0.29 6 6 0.00 0.00 0.19 -0.14 -0.02 0.00 0.00 0.00 -0.14 7 1 -0.01 -0.02 -0.07 0.11 0.01 -0.00 0.01 0.02 0.02 8 1 0.01 0.02 -0.07 0.11 0.01 0.00 -0.01 -0.02 0.02 9 1 0.00 0.00 0.23 -0.18 -0.07 -0.00 0.00 -0.00 -0.44 10 6 -0.00 -0.00 -0.12 0.23 -0.05 -0.00 -0.00 -0.00 -0.02 11 1 0.35 -0.19 0.03 0.37 -0.26 0.00 -0.02 -0.26 -0.14 12 1 -0.00 -0.00 -0.62 0.41 0.30 -0.00 -0.00 -0.00 -0.16 13 1 -0.35 0.19 0.03 0.37 -0.26 -0.00 0.02 0.26 -0.14 14 1 0.03 -0.02 0.02 -0.16 0.12 -0.00 0.38 -0.00 -0.25 15 1 -0.03 0.02 0.02 -0.16 0.12 0.00 -0.38 0.00 -0.25 16 1 -0.02 -0.03 -0.02 0.06 0.12 0.00 0.03 -0.04 -0.07 17 1 0.02 0.03 -0.02 0.06 0.12 -0.00 -0.03 0.04 -0.07 18 1 0.13 0.17 -0.18 0.02 -0.13 0.00 -0.10 -0.11 0.10 19 1 -0.13 -0.17 -0.18 0.02 -0.13 -0.00 0.10 0.11 0.10 7 8 9 A' A' A' Frequencies -- 454.7653 534.0095 711.6141 Red. masses -- 4.9752 5.7191 4.5818 Frc consts -- 0.6062 0.9609 1.3670 IR Inten -- 0.1789 0.0693 0.1175 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.09 -0.00 -0.15 -0.23 -0.00 0.31 0.14 0.00 2 6 0.01 -0.30 0.00 -0.16 -0.09 0.00 0.02 -0.02 -0.00 3 6 -0.12 -0.13 0.00 -0.24 0.26 0.00 -0.25 0.13 -0.00 4 6 -0.17 -0.04 -0.00 0.14 0.24 -0.00 -0.20 0.02 0.00 5 6 -0.04 0.24 0.00 0.12 0.01 0.00 0.05 -0.03 -0.00 6 6 0.07 0.02 0.00 0.20 -0.24 0.00 0.12 0.04 0.00 7 1 -0.01 -0.29 0.01 0.02 -0.10 0.01 -0.01 -0.01 0.01 8 1 -0.01 -0.29 -0.01 0.02 -0.10 -0.01 -0.01 -0.01 -0.01 9 1 -0.08 -0.19 0.00 0.22 -0.21 0.00 0.08 -0.04 -0.00 10 6 0.05 0.32 0.00 0.08 0.03 0.00 -0.03 -0.26 -0.00 11 1 0.06 0.29 -0.00 0.11 -0.01 0.00 -0.05 -0.23 -0.00 12 1 0.07 0.36 -0.00 0.12 0.09 -0.00 -0.07 -0.35 -0.00 13 1 0.06 0.29 0.00 0.11 -0.01 -0.00 -0.05 -0.23 0.00 14 1 -0.10 -0.13 -0.01 0.16 0.16 0.01 -0.17 -0.01 -0.01 15 1 -0.10 -0.13 0.01 0.16 0.16 -0.01 -0.17 -0.01 0.01 16 1 -0.05 -0.04 -0.00 -0.24 0.22 -0.02 -0.18 0.20 -0.02 17 1 -0.05 -0.04 0.00 -0.24 0.22 0.02 -0.18 0.20 0.02 18 1 0.15 -0.03 0.01 -0.18 -0.10 -0.01 0.26 0.20 0.02 19 1 0.15 -0.03 -0.01 -0.18 -0.10 0.01 0.26 0.20 -0.02 10 11 12 A" A" A' Frequencies -- 730.0582 812.0867 824.8309 Red. masses -- 1.1040 1.1843 3.9957 Frc consts -- 0.3467 0.4602 1.6016 IR Inten -- 6.0727 2.3895 0.0883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 0.00 -0.00 -0.09 0.06 -0.10 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 -0.00 0.06 0.37 0.00 3 6 0.00 -0.00 -0.05 -0.00 -0.00 0.08 -0.13 0.01 -0.00 4 6 0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.08 -0.21 -0.00 5 6 -0.00 -0.00 0.04 -0.00 -0.00 -0.01 0.01 -0.02 0.00 6 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.06 -0.18 0.00 7 1 0.04 0.36 0.22 -0.15 -0.00 -0.01 0.09 0.33 -0.03 8 1 -0.04 -0.36 0.22 0.15 0.00 -0.01 0.09 0.33 0.03 9 1 -0.00 -0.00 0.24 -0.00 -0.00 0.63 -0.01 -0.27 -0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.14 -0.00 11 1 -0.00 -0.10 -0.03 -0.01 -0.09 -0.03 0.00 0.17 -0.00 12 1 0.00 0.00 -0.06 0.00 0.00 -0.07 0.01 0.11 0.00 13 1 0.00 0.10 -0.03 0.01 0.09 -0.03 0.00 0.17 0.00 14 1 -0.14 -0.12 0.12 0.04 0.17 -0.08 -0.02 -0.29 -0.01 15 1 0.14 0.12 0.12 -0.04 -0.17 -0.08 -0.02 -0.29 0.01 16 1 -0.28 0.15 0.20 0.25 -0.19 -0.16 -0.18 -0.08 -0.01 17 1 0.28 -0.15 0.20 -0.25 0.19 -0.16 -0.18 -0.08 0.01 18 1 -0.24 -0.07 0.16 -0.24 -0.15 0.13 0.11 -0.19 -0.00 19 1 0.24 0.07 0.16 0.24 0.15 0.13 0.11 -0.19 0.00 13 14 15 A" A' A' Frequencies -- 846.6030 901.1293 930.2650 Red. masses -- 1.3700 2.5025 3.2943 Frc consts -- 0.5786 1.1973 1.6797 IR Inten -- 1.0973 1.4984 1.2392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.18 0.04 0.00 -0.03 0.08 0.00 2 6 0.00 -0.00 0.09 -0.11 0.05 0.00 -0.11 0.05 -0.00 3 6 0.00 0.00 -0.03 -0.03 -0.09 -0.00 0.21 -0.08 -0.00 4 6 -0.00 -0.00 -0.10 0.19 0.10 -0.00 -0.20 0.06 0.00 5 6 0.00 -0.00 0.07 -0.12 0.02 0.00 -0.01 0.03 -0.00 6 6 0.00 0.00 -0.09 -0.06 -0.08 -0.00 0.21 -0.21 0.00 7 1 0.01 -0.31 -0.15 -0.22 0.06 -0.01 -0.23 0.06 -0.00 8 1 -0.01 0.31 -0.15 -0.22 0.06 0.01 -0.23 0.06 0.00 9 1 0.00 0.00 0.38 -0.22 -0.30 -0.00 0.17 -0.27 -0.00 10 6 0.00 -0.00 0.04 -0.07 -0.01 0.00 -0.01 0.00 0.00 11 1 -0.03 -0.22 -0.07 0.13 -0.26 0.03 0.06 -0.09 0.01 12 1 -0.00 -0.00 -0.12 0.15 0.43 -0.00 0.05 0.12 -0.00 13 1 0.03 0.22 -0.07 0.13 -0.26 -0.03 0.06 -0.09 -0.01 14 1 -0.28 -0.18 0.17 0.17 0.07 0.02 -0.25 0.20 -0.02 15 1 0.28 0.18 0.17 0.17 0.07 -0.02 -0.25 0.20 0.02 16 1 0.02 0.18 0.04 -0.12 -0.22 0.00 0.21 -0.01 0.03 17 1 -0.02 -0.18 0.04 -0.12 -0.22 -0.00 0.21 -0.01 -0.03 18 1 0.17 -0.11 -0.08 0.15 0.05 0.02 -0.12 0.31 -0.01 19 1 -0.17 0.11 -0.08 0.15 0.05 -0.02 -0.12 0.31 0.01 16 17 18 A" A' A" Frequencies -- 982.8638 1046.2558 1065.4531 Red. masses -- 1.4827 1.5619 1.4991 Frc consts -- 0.8439 1.0073 1.0027 IR Inten -- 5.4834 2.1775 0.4203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.11 -0.08 0.04 0.00 -0.00 0.00 -0.10 2 6 0.00 -0.00 -0.03 0.10 -0.02 -0.00 0.00 0.00 0.10 3 6 0.00 0.00 -0.06 -0.03 0.03 0.00 -0.00 -0.00 -0.08 4 6 -0.00 0.00 0.11 -0.00 -0.07 -0.00 -0.00 -0.00 0.05 5 6 0.00 0.00 -0.02 -0.00 0.04 0.00 -0.00 0.00 0.06 6 6 -0.00 0.00 -0.12 0.07 0.01 -0.00 0.00 0.00 0.03 7 1 0.18 0.06 0.03 0.16 -0.03 0.00 -0.04 -0.22 -0.07 8 1 -0.18 -0.06 0.03 0.16 -0.03 -0.00 0.04 0.22 -0.07 9 1 -0.00 0.00 0.62 0.16 0.14 -0.00 0.00 0.00 0.17 10 6 0.00 -0.00 -0.02 -0.14 -0.01 0.00 -0.00 -0.00 -0.12 11 1 0.00 0.06 0.01 0.18 -0.37 0.06 0.10 0.45 0.13 12 1 0.00 -0.00 0.01 0.17 0.59 -0.00 0.00 0.00 0.22 13 1 -0.00 -0.06 0.01 0.18 -0.37 -0.06 -0.10 -0.45 0.13 14 1 0.25 0.12 -0.10 0.07 -0.20 -0.00 0.16 -0.15 -0.01 15 1 -0.25 -0.12 -0.10 0.07 -0.20 0.00 -0.16 0.15 -0.01 16 1 -0.21 -0.05 0.06 0.01 0.06 -0.01 -0.10 0.17 0.06 17 1 0.21 0.05 0.06 0.01 0.06 0.01 0.10 -0.17 0.06 18 1 0.30 0.04 -0.13 -0.08 0.09 -0.01 -0.16 -0.18 0.07 19 1 -0.30 -0.04 -0.13 -0.08 0.09 0.01 0.16 0.18 0.07 19 20 21 A" A' A' Frequencies -- 1098.0094 1099.2639 1166.0501 Red. masses -- 1.8755 3.0945 3.7566 Frc consts -- 1.3322 2.2031 3.0094 IR Inten -- 0.7360 1.9792 2.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.08 0.06 0.13 0.00 -0.10 0.20 0.00 2 6 0.00 0.00 -0.09 -0.07 -0.11 -0.00 0.28 -0.03 -0.00 3 6 -0.00 -0.00 0.11 0.07 0.24 0.00 -0.17 -0.15 0.00 4 6 -0.00 0.00 -0.11 0.07 -0.19 -0.00 0.03 0.13 -0.00 5 6 0.00 0.00 0.14 -0.05 -0.14 0.00 -0.05 -0.11 0.00 6 6 0.00 0.00 -0.08 -0.08 -0.10 -0.00 -0.03 -0.16 -0.00 7 1 -0.06 0.21 0.06 -0.04 -0.07 0.03 0.23 -0.03 0.00 8 1 0.06 -0.21 0.06 -0.04 -0.07 -0.03 0.23 -0.03 -0.00 9 1 0.00 0.00 0.15 -0.26 -0.35 0.00 -0.06 -0.19 0.00 10 6 -0.00 -0.00 -0.11 0.02 0.10 -0.00 0.07 0.05 -0.00 11 1 0.10 0.40 0.12 -0.02 0.16 -0.00 -0.07 0.20 -0.03 12 1 -0.00 -0.00 0.22 0.02 0.11 0.00 -0.02 -0.12 0.00 13 1 -0.10 -0.40 0.12 -0.02 0.16 0.00 -0.07 0.20 0.03 14 1 -0.22 -0.12 0.09 0.07 -0.19 -0.00 -0.01 0.14 0.03 15 1 0.22 0.12 0.09 0.07 -0.19 0.00 -0.01 0.14 -0.03 16 1 0.22 -0.11 -0.07 0.11 0.27 -0.01 -0.15 -0.15 -0.02 17 1 -0.22 0.11 -0.07 0.11 0.27 0.01 -0.15 -0.15 0.02 18 1 0.10 0.20 -0.05 -0.07 0.37 0.02 -0.17 0.39 -0.01 19 1 -0.10 -0.20 -0.05 -0.07 0.37 -0.02 -0.17 0.39 0.01 22 23 24 A' A" A" Frequencies -- 1181.7993 1248.7739 1278.6346 Red. masses -- 1.9989 1.0792 1.1266 Frc consts -- 1.6449 0.9915 1.0852 IR Inten -- 3.1985 0.6631 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 2 6 0.02 0.01 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.06 3 6 0.02 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.05 4 6 0.03 -0.03 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.00 5 6 -0.07 0.25 0.00 -0.00 0.00 -0.04 -0.00 0.00 0.05 6 6 0.02 -0.01 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.03 7 1 0.12 -0.00 -0.00 -0.29 -0.00 -0.00 0.06 -0.11 -0.02 8 1 0.12 -0.00 0.00 0.29 0.00 -0.00 -0.06 0.11 -0.02 9 1 -0.34 -0.50 0.00 0.00 0.00 0.11 0.00 0.00 -0.00 10 6 0.04 -0.12 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.01 11 1 -0.07 -0.05 -0.04 -0.03 -0.06 -0.02 0.02 0.02 0.01 12 1 -0.11 -0.42 0.00 0.00 -0.00 -0.05 -0.00 -0.00 0.05 13 1 -0.07 -0.05 0.04 0.03 0.06 -0.02 -0.02 -0.02 0.01 14 1 0.17 -0.26 -0.01 0.19 -0.24 -0.00 -0.24 0.47 -0.01 15 1 0.17 -0.26 0.01 -0.19 0.24 -0.00 0.24 -0.47 -0.01 16 1 0.00 -0.03 -0.00 0.13 0.24 0.01 -0.13 -0.03 0.02 17 1 0.00 -0.03 0.00 -0.13 -0.24 0.01 0.13 0.03 0.02 18 1 -0.14 0.21 -0.01 -0.15 0.46 0.00 -0.19 0.37 0.02 19 1 -0.14 0.21 0.01 0.15 -0.46 0.00 0.19 -0.37 0.02 25 26 27 A" A' A" Frequencies -- 1314.8849 1318.7276 1321.8851 Red. masses -- 1.1074 1.1992 1.0575 Frc consts -- 1.1280 1.2288 1.0887 IR Inten -- 0.1864 0.2054 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 0.02 -0.06 0.00 0.00 -0.00 -0.03 2 6 0.00 -0.00 0.05 -0.05 0.01 0.00 -0.00 0.00 -0.04 3 6 -0.00 -0.00 0.06 0.01 0.02 -0.00 0.00 0.00 0.03 4 6 -0.00 0.00 -0.04 0.02 -0.06 -0.00 0.00 -0.00 0.03 5 6 -0.00 0.00 -0.02 0.02 -0.02 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.01 0.02 0.06 -0.00 0.00 0.00 0.00 7 1 0.40 -0.10 -0.01 0.40 -0.03 -0.00 0.48 0.02 0.01 8 1 -0.40 0.10 -0.01 0.40 -0.03 0.00 -0.48 -0.02 0.01 9 1 0.00 0.00 0.05 -0.12 -0.14 0.00 -0.00 -0.00 0.01 10 6 0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.02 -0.01 -0.01 0.02 -0.01 0.02 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.03 0.02 0.08 -0.00 0.00 0.00 0.01 13 1 0.02 0.01 -0.01 0.02 -0.01 -0.02 -0.00 -0.00 0.00 14 1 0.10 -0.31 0.01 -0.21 0.33 0.01 0.01 0.07 -0.00 15 1 -0.10 0.31 0.01 -0.21 0.33 -0.01 -0.01 -0.07 -0.00 16 1 -0.14 -0.35 -0.01 -0.18 -0.26 0.00 0.33 0.39 -0.01 17 1 0.14 0.35 -0.01 -0.18 -0.26 -0.00 -0.33 -0.39 -0.01 18 1 -0.16 0.21 0.01 -0.08 0.23 -0.01 -0.05 0.03 0.00 19 1 0.16 -0.21 0.01 -0.08 0.23 0.01 0.05 -0.03 0.00 28 29 30 A' A' A' Frequencies -- 1366.7841 1397.7087 1405.2865 Red. masses -- 1.2981 1.7840 1.4031 Frc consts -- 1.4287 2.0534 1.6325 IR Inten -- 0.8472 4.1237 1.1325 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.00 -0.05 0.18 -0.00 0.03 0.04 -0.00 2 6 0.02 -0.02 -0.00 -0.03 -0.05 0.00 -0.13 0.02 -0.00 3 6 0.06 0.09 0.00 0.02 0.06 0.00 0.01 -0.06 -0.00 4 6 -0.02 0.02 0.00 0.04 -0.08 0.00 -0.04 0.08 0.00 5 6 -0.09 0.01 -0.00 -0.06 0.08 -0.00 -0.03 -0.03 -0.00 6 6 -0.01 -0.04 0.00 0.04 -0.08 0.00 -0.02 -0.03 -0.00 7 1 -0.09 0.00 0.00 0.15 -0.03 0.03 0.57 -0.04 -0.00 8 1 -0.09 0.00 -0.00 0.15 -0.03 -0.03 0.57 -0.04 0.00 9 1 0.37 0.50 -0.00 0.13 0.05 0.00 0.14 0.18 0.00 10 6 0.03 -0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 11 1 -0.06 0.05 -0.03 -0.03 -0.07 -0.06 -0.04 0.03 -0.03 12 1 -0.00 -0.05 0.00 -0.05 -0.14 0.00 -0.00 -0.02 0.00 13 1 -0.06 0.05 0.03 -0.03 -0.07 0.06 -0.04 0.03 0.03 14 1 0.08 -0.18 0.00 -0.12 0.18 0.01 0.18 -0.26 -0.02 15 1 0.08 -0.18 -0.00 -0.12 0.18 -0.01 0.18 -0.26 0.02 16 1 -0.24 -0.36 0.00 -0.13 -0.20 -0.02 0.11 0.11 0.01 17 1 -0.24 -0.36 -0.00 -0.13 -0.20 0.02 0.11 0.11 -0.01 18 1 -0.05 0.20 -0.00 0.19 -0.52 0.03 0.04 -0.01 0.01 19 1 -0.05 0.20 0.00 0.19 -0.52 -0.03 0.04 -0.01 -0.01 31 32 33 A' A' A" Frequencies -- 1424.0426 1443.7501 1509.0598 Red. masses -- 1.6413 1.2631 1.0451 Frc consts -- 1.9610 1.5512 1.4022 IR Inten -- 1.3665 1.4115 7.4325 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.00 -0.01 0.02 -0.00 0.00 0.00 0.00 2 6 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.07 -0.06 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 4 6 0.11 -0.10 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.12 0.08 -0.00 -0.00 0.03 0.00 0.00 -0.00 -0.02 6 6 0.01 -0.05 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 7 1 0.00 0.03 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.03 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.34 0.43 0.00 -0.02 -0.05 0.00 0.00 0.00 0.01 10 6 0.03 -0.03 -0.00 -0.02 -0.15 0.00 -0.00 0.00 -0.05 11 1 -0.11 0.06 -0.05 -0.03 0.53 0.23 0.35 -0.35 0.05 12 1 0.02 -0.02 0.00 0.28 0.46 -0.00 -0.00 -0.00 0.72 13 1 -0.11 0.06 0.05 -0.03 0.53 -0.23 -0.35 0.35 0.05 14 1 -0.16 0.26 0.05 -0.01 -0.03 0.01 0.02 -0.03 -0.00 15 1 -0.16 0.26 -0.05 -0.01 -0.03 -0.01 -0.02 0.03 -0.00 16 1 0.24 0.34 -0.02 -0.02 -0.03 -0.00 -0.00 -0.01 -0.00 17 1 0.24 0.34 0.02 -0.02 -0.03 0.00 0.00 0.01 -0.00 18 1 -0.02 0.18 -0.03 0.02 -0.08 0.01 -0.00 0.00 -0.00 19 1 -0.02 0.18 0.03 0.02 -0.08 -0.01 0.00 -0.00 -0.00 34 35 36 A' A' A' Frequencies -- 1509.8894 1513.2249 1524.7125 Red. masses -- 1.0693 1.0813 1.0624 Frc consts -- 1.4363 1.4588 1.4551 IR Inten -- 0.1454 0.4627 4.6763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.07 -0.01 0.00 0.01 0.01 -0.00 2 6 0.01 0.01 -0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.00 3 6 0.02 -0.02 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 4 6 -0.05 -0.04 0.00 0.02 0.02 -0.00 -0.00 -0.02 -0.00 5 6 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 7 1 -0.02 -0.13 -0.10 -0.03 -0.25 -0.20 0.01 -0.07 -0.05 8 1 -0.02 -0.13 0.10 -0.03 -0.25 0.20 0.01 -0.07 0.05 9 1 0.00 -0.00 0.00 -0.02 -0.03 -0.00 0.06 0.10 -0.00 10 6 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.05 0.01 0.00 11 1 -0.15 -0.01 -0.10 0.00 0.00 0.00 0.48 0.10 0.35 12 1 0.07 0.11 0.00 -0.01 -0.01 -0.00 -0.21 -0.34 -0.00 13 1 -0.15 -0.01 0.10 0.00 0.00 -0.00 0.48 0.10 -0.35 14 1 0.36 0.24 -0.35 -0.15 -0.11 0.15 0.07 0.07 -0.07 15 1 0.36 0.24 0.35 -0.15 -0.11 -0.15 0.07 0.07 0.07 16 1 -0.21 0.13 0.19 0.00 -0.01 -0.01 -0.10 0.08 0.10 17 1 -0.21 0.13 -0.19 0.00 -0.01 0.01 -0.10 0.08 -0.10 18 1 0.11 0.03 -0.10 0.43 0.12 -0.37 0.01 0.03 -0.00 19 1 0.11 0.03 0.10 0.43 0.12 0.37 0.01 0.03 0.00 37 38 39 A' A' A' Frequencies -- 1533.7079 1556.3145 1777.1250 Red. masses -- 1.0780 1.0852 6.5203 Frc consts -- 1.4940 1.5486 12.1326 IR Inten -- 1.2229 0.8143 1.4517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.03 -0.00 2 6 -0.01 -0.04 -0.00 -0.00 -0.05 -0.00 -0.02 -0.01 -0.00 3 6 -0.04 0.02 -0.00 0.04 -0.03 -0.00 0.02 0.01 0.00 4 6 -0.03 -0.01 -0.00 0.02 0.01 -0.00 -0.04 -0.02 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.45 0.24 -0.00 6 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.40 -0.28 0.00 7 1 0.02 0.30 0.25 0.03 0.35 0.29 0.06 -0.02 -0.01 8 1 0.02 0.30 -0.25 0.03 0.35 -0.29 0.06 -0.02 0.01 9 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.41 -0.00 10 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.04 0.00 11 1 0.07 0.02 0.05 -0.02 -0.01 -0.02 -0.08 -0.15 -0.09 12 1 -0.02 -0.04 -0.00 0.00 0.01 0.00 0.08 0.17 -0.00 13 1 0.07 0.02 -0.05 -0.02 -0.01 0.02 -0.08 -0.15 0.09 14 1 0.19 0.11 -0.18 -0.11 -0.08 0.11 -0.20 0.08 0.09 15 1 0.19 0.11 0.18 -0.11 -0.08 -0.11 -0.20 0.08 -0.09 16 1 0.25 -0.18 -0.25 -0.30 0.20 0.30 -0.02 -0.05 -0.00 17 1 0.25 -0.18 0.25 -0.30 0.20 -0.30 -0.02 -0.05 0.00 18 1 0.23 0.09 -0.20 0.13 0.04 -0.12 0.06 0.20 -0.07 19 1 0.23 0.09 0.20 0.13 0.04 0.12 0.06 0.20 0.07 40 41 42 A' A' A" Frequencies -- 3004.5173 3009.1896 3019.4033 Red. masses -- 1.0595 1.0605 1.1020 Frc consts -- 5.6350 5.6577 5.9191 IR Inten -- 35.2342 39.7551 13.5415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.06 -0.02 -0.00 -0.00 -0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 4 6 -0.06 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.09 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 1 -0.00 -0.01 0.01 -0.01 -0.06 0.09 -0.00 -0.02 0.03 8 1 -0.00 -0.01 -0.01 -0.01 -0.06 -0.09 0.00 0.02 0.03 9 1 0.01 -0.01 -0.00 -0.04 0.02 0.00 -0.00 0.00 -0.00 10 6 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.07 -0.04 0.11 0.01 0.00 -0.01 0.02 0.01 -0.03 12 1 0.06 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 13 1 -0.07 -0.04 -0.11 0.01 0.00 0.01 -0.02 -0.01 -0.03 14 1 0.35 0.19 0.56 -0.02 -0.01 -0.04 0.37 0.20 0.54 15 1 0.35 0.19 -0.56 -0.02 -0.01 0.04 -0.37 -0.20 0.54 16 1 -0.05 0.03 -0.08 0.00 -0.00 0.00 -0.07 0.05 -0.12 17 1 -0.05 0.03 0.08 0.00 -0.00 -0.00 0.07 -0.05 -0.12 18 1 0.03 0.01 0.04 0.37 0.15 0.57 -0.04 -0.01 -0.05 19 1 0.03 0.01 -0.04 0.37 0.15 -0.57 0.04 0.01 -0.05 43 44 45 A' A" A' Frequencies -- 3022.1648 3022.5119 3051.0639 Red. masses -- 1.0395 1.1024 1.0613 Frc consts -- 5.5941 5.9335 5.8207 IR Inten -- 61.3777 25.0922 42.2902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.01 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.05 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.00 4 6 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -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 1 -0.00 -0.00 0.00 0.01 0.09 -0.11 0.02 0.27 -0.39 8 1 -0.00 -0.00 -0.00 -0.01 -0.09 -0.11 0.02 0.27 0.39 9 1 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.03 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.32 -0.19 0.52 0.00 -0.00 -0.00 0.00 0.00 -0.01 12 1 0.33 -0.16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.32 -0.19 -0.52 -0.00 0.00 -0.00 0.00 0.00 0.01 14 1 -0.07 -0.04 -0.11 0.04 0.02 0.06 0.04 0.02 0.07 15 1 -0.07 -0.04 0.11 -0.04 -0.02 0.06 0.04 0.02 -0.07 16 1 0.02 -0.01 0.03 0.01 -0.00 0.01 0.24 -0.16 0.42 17 1 0.02 -0.01 -0.03 -0.01 0.00 0.01 0.24 -0.16 -0.42 18 1 0.00 0.00 0.01 0.39 0.16 0.54 0.04 0.02 0.07 19 1 0.00 0.00 -0.01 -0.39 -0.16 0.54 0.04 0.02 -0.07 46 47 48 A" A' A" Frequencies -- 3063.9322 3068.1879 3074.9766 Red. masses -- 1.0997 1.0617 1.1053 Frc consts -- 6.0825 5.8888 6.1577 IR Inten -- 31.8467 64.2214 0.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 2 6 0.00 0.00 -0.00 0.00 0.05 0.00 -0.00 -0.00 0.06 3 6 0.00 -0.00 0.00 -0.04 0.03 -0.00 0.00 -0.00 -0.07 4 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 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 1 -0.00 -0.01 0.01 -0.03 -0.29 0.42 0.03 0.28 -0.37 8 1 0.00 0.01 0.01 -0.03 -0.29 -0.42 -0.03 -0.28 -0.37 9 1 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.37 -0.22 0.56 0.01 0.00 -0.01 -0.01 -0.01 0.02 12 1 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.37 0.22 0.56 0.01 0.00 0.01 0.01 0.01 0.02 14 1 0.02 0.01 0.02 0.04 0.02 0.06 0.07 0.04 0.10 15 1 -0.02 -0.01 0.02 0.04 0.02 -0.06 -0.07 -0.04 0.10 16 1 -0.02 0.01 -0.02 0.23 -0.15 0.39 0.25 -0.17 0.39 17 1 0.02 -0.01 -0.02 0.23 -0.15 -0.39 -0.25 0.17 0.39 18 1 0.00 0.00 0.00 -0.04 -0.02 -0.06 -0.07 -0.03 -0.10 19 1 -0.00 -0.00 0.00 -0.04 -0.02 0.06 0.07 0.03 -0.10 49 50 51 A" A' A' Frequencies -- 3102.7140 3117.1034 3139.5586 Red. masses -- 1.1048 1.0990 1.0887 Frc consts -- 6.2661 6.2917 6.3227 IR Inten -- 71.7916 20.8760 39.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.07 0.05 0.00 7 1 -0.03 -0.30 0.40 0.00 -0.00 0.00 -0.00 0.01 -0.01 8 1 0.03 0.30 0.40 0.00 -0.00 -0.00 -0.00 0.01 0.01 9 1 -0.00 0.00 -0.00 -0.10 0.07 -0.00 0.81 -0.57 -0.00 10 6 0.00 -0.00 -0.00 -0.09 0.02 0.00 -0.01 0.00 -0.00 11 1 -0.00 -0.00 0.01 0.11 0.08 -0.21 0.01 0.00 -0.02 12 1 -0.00 0.00 0.00 0.82 -0.41 -0.00 0.10 -0.06 -0.00 13 1 0.00 0.00 0.01 0.11 0.08 0.21 0.01 0.00 0.02 14 1 0.04 0.02 0.06 0.01 0.00 0.01 -0.01 -0.00 -0.01 15 1 -0.04 -0.02 0.06 0.01 0.00 -0.01 -0.01 -0.00 0.01 16 1 0.24 -0.16 0.38 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 1 -0.24 0.16 0.38 -0.00 0.00 0.00 -0.00 0.00 0.01 18 1 0.05 0.02 0.07 -0.00 -0.00 -0.00 0.02 0.01 0.03 19 1 -0.05 -0.02 0.07 -0.00 -0.00 0.00 0.02 0.01 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 Molecular mass: 96.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.116461 823.577847 1184.051710 X 0.075026 0.997182 0.000000 Y 0.997182 -0.075026 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20865 0.10517 0.07315 Rotational constants (GHZ): 4.34755 2.19134 1.52421 2 imaginary frequencies ignored. Zero-point vibrational energy 458699.8 (Joules/Mol) 109.63189 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 249.74 341.17 481.80 601.64 654.31 (Kelvin) 768.32 1023.85 1050.39 1168.41 1186.75 1218.07 1296.52 1338.44 1414.12 1505.33 1532.95 1579.79 1581.60 1677.69 1700.35 1796.71 1839.67 1891.83 1897.35 1901.90 1966.50 2010.99 2021.89 2048.88 2077.23 2171.20 2172.39 2177.19 2193.72 2206.66 2239.19 2556.89 4322.83 4329.55 4344.25 4348.22 4348.72 4389.80 4408.32 4414.44 4424.21 4464.11 4484.82 4517.12 Zero-point correction= 0.174710 (Hartree/Particle) Thermal correction to Energy= 0.180612 Thermal correction to Enthalpy= 0.181556 Thermal correction to Gibbs Free Energy= 0.144991 Sum of electronic and zero-point Energies= -273.777711 Sum of electronic and thermal Energies= -273.771809 Sum of electronic and thermal Enthalpies= -273.770865 Sum of electronic and thermal Free Energies= -273.807430 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.336 23.295 76.957 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.495 Vibrational 111.558 17.334 9.863 Vibration 1 0.627 1.875 2.396 Vibration 2 0.656 1.784 1.824 Vibration 3 0.716 1.606 1.236 Vibration 4 0.781 1.431 0.898 Vibration 5 0.813 1.350 0.781 Vibration 6 0.889 1.175 0.578 Q Log10(Q) Ln(Q) Total Bot 0.203569D-66 -66.691288 -153.562365 Total V=0 0.467144D+14 13.669451 31.475074 Vib (Bot) 0.241405D-79 -79.617254 -183.325502 Vib (Bot) 1 0.115964D+01 0.064322 0.148106 Vib (Bot) 2 0.827992D+00 -0.081974 -0.188752 Vib (Bot) 3 0.556289D+00 -0.254699 -0.586467 Vib (Bot) 4 0.420498D+00 -0.376236 -0.866316 Vib (Bot) 5 0.375627D+00 -0.425243 -0.979159 Vib (Bot) 6 0.298367D+00 -0.525249 -1.209432 Vib (V=0) 0.553969D+01 0.743485 1.711938 Vib (V=0) 1 0.176284D+01 0.246212 0.566924 Vib (V=0) 2 0.146725D+01 0.166504 0.383389 Vib (V=0) 3 0.124797D+01 0.096204 0.221518 Vib (V=0) 4 0.115331D+01 0.061947 0.142639 Vib (V=0) 5 0.112538D+01 0.051298 0.118118 Vib (V=0) 6 0.108226D+01 0.034330 0.079048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370252D+08 7.568498 17.427110 Rotational 0.227755D+06 5.357468 12.336027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009180 0.000000000 -0.000120003 2 6 0.000124145 0.000000000 0.000131143 3 6 -0.000048473 -0.000000000 0.000037503 4 6 0.000023715 -0.000000000 -0.000043328 5 6 0.000016088 -0.000000000 0.000058820 6 6 -0.000077046 0.000000000 0.000020053 7 1 -0.000042852 0.000001650 -0.000022129 8 1 -0.000042852 -0.000001650 -0.000022129 9 1 0.000002211 0.000000000 0.000002801 10 6 0.000011830 0.000000000 -0.000045966 11 1 -0.000007977 -0.000005736 -0.000005239 12 1 0.000020230 -0.000000000 0.000022695 13 1 -0.000007977 0.000005736 -0.000005239 14 1 -0.000013259 -0.000004129 0.000017349 15 1 -0.000013259 0.000004129 0.000017349 16 1 0.000025221 0.000000813 -0.000028291 17 1 0.000025221 -0.000000813 -0.000028291 18 1 -0.000002073 0.000003429 0.000006451 19 1 -0.000002073 -0.000003429 0.000006451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131143 RMS 0.000036375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073100 RMS 0.000015383 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 --- -0.00310 -0.00146 0.00247 0.00697 0.01426 Eigenvalues --- 0.01713 0.02977 0.03106 0.03549 0.03895 Eigenvalues --- 0.03981 0.04251 0.04699 0.04742 0.05940 Eigenvalues --- 0.06157 0.07838 0.08243 0.08468 0.08939 Eigenvalues --- 0.09349 0.11032 0.11633 0.12288 0.12368 Eigenvalues --- 0.12711 0.14433 0.14909 0.17039 0.18453 Eigenvalues --- 0.20826 0.21831 0.26776 0.26875 0.27723 Eigenvalues --- 0.29877 0.30543 0.31684 0.31727 0.31776 Eigenvalues --- 0.32707 0.32809 0.33198 0.33281 0.33351 Eigenvalues --- 0.33720 0.33778 0.34159 0.34603 0.35092 Eigenvalues --- 0.60457 Eigenvalue 1 is -3.10D-03 should be greater than 0.000000 Eigenvector: D16 D19 D22 D18 D17 1 0.25253 0.23971 0.23971 0.23918 0.23918 D21 D20 D24 D23 D25 1 0.22636 0.22636 0.22636 0.22636 -0.18447 Eigenvalue 2 is -1.46D-03 should be greater than 0.000000 Eigenvector: D10 D34 D28 D31 D3 1 -0.19599 0.19409 -0.19189 -0.19189 0.19107 D2 D30 D29 D33 D32 1 0.19107 -0.19063 -0.19063 -0.19063 -0.19063 Angle between quadratic step and forces= 32.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012448 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.89D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93161 0.00007 0.00000 0.00042 0.00042 2.93203 R2 2.83605 -0.00005 0.00000 -0.00020 -0.00020 2.83585 R3 2.07917 -0.00000 0.00000 -0.00002 -0.00002 2.07915 R4 2.07917 -0.00000 0.00000 -0.00002 -0.00002 2.07915 R5 2.94758 -0.00001 0.00000 -0.00026 -0.00026 2.94732 R6 2.06943 0.00002 0.00000 0.00006 0.00006 2.06949 R7 2.06943 0.00002 0.00000 0.00006 0.00006 2.06949 R8 2.93331 -0.00001 0.00000 0.00011 0.00011 2.93343 R9 2.06964 -0.00002 0.00000 -0.00006 -0.00006 2.06958 R10 2.06964 -0.00002 0.00000 -0.00006 -0.00006 2.06958 R11 2.84873 -0.00001 0.00000 -0.00012 -0.00012 2.84861 R12 2.08000 -0.00001 0.00000 -0.00002 -0.00002 2.07998 R13 2.08000 -0.00001 0.00000 -0.00002 -0.00002 2.07998 R14 2.52411 0.00004 0.00000 0.00008 0.00008 2.52419 R15 2.85013 0.00003 0.00000 0.00011 0.00011 2.85024 R16 2.06152 -0.00000 0.00000 -0.00000 -0.00000 2.06152 R17 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07775 R18 2.06909 -0.00003 0.00000 -0.00008 -0.00008 2.06901 R19 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A1 2.03304 -0.00002 0.00000 -0.00012 -0.00012 2.03292 A2 1.91096 0.00000 0.00000 -0.00008 -0.00008 1.91088 A3 1.91096 0.00000 0.00000 -0.00008 -0.00008 1.91088 A4 1.88778 0.00001 0.00000 0.00013 0.00013 1.88790 A5 1.88778 0.00001 0.00000 0.00013 0.00013 1.88790 A6 1.82139 -0.00000 0.00000 0.00004 0.00004 1.82143 A7 2.06553 0.00000 0.00000 0.00005 0.00005 2.06558 A8 1.88767 -0.00003 0.00000 -0.00034 -0.00034 1.88733 A9 1.88767 -0.00003 0.00000 -0.00034 -0.00034 1.88733 A10 1.88760 0.00003 0.00000 0.00041 0.00041 1.88801 A11 1.88760 0.00003 0.00000 0.00041 0.00041 1.88801 A12 1.83452 -0.00001 0.00000 -0.00023 -0.00023 1.83428 A13 2.07050 0.00001 0.00000 -0.00003 -0.00003 2.07047 A14 1.88770 0.00001 0.00000 0.00015 0.00015 1.88785 A15 1.88770 0.00001 0.00000 0.00015 0.00015 1.88785 A16 1.88539 -0.00002 0.00000 -0.00025 -0.00025 1.88514 A17 1.88539 -0.00002 0.00000 -0.00025 -0.00025 1.88514 A18 1.83325 0.00001 0.00000 0.00026 0.00026 1.83351 A19 2.05071 0.00000 0.00000 0.00002 0.00002 2.05073 A20 1.90901 -0.00002 0.00000 -0.00019 -0.00019 1.90882 A21 1.90901 -0.00002 0.00000 -0.00019 -0.00019 1.90882 A22 1.88108 0.00001 0.00000 0.00018 0.00018 1.88126 A23 1.88108 0.00001 0.00000 0.00018 0.00018 1.88126 A24 1.81873 0.00000 0.00000 0.00001 0.00001 1.81874 A25 2.14556 -0.00000 0.00000 0.00000 0.00000 2.14556 A26 2.01057 0.00001 0.00000 0.00005 0.00005 2.01062 A27 2.12705 -0.00001 0.00000 -0.00005 -0.00005 2.12700 A28 2.20104 0.00001 0.00000 0.00006 0.00006 2.20110 A29 2.01193 -0.00000 0.00000 0.00005 0.00005 2.01198 A30 2.07021 -0.00001 0.00000 -0.00011 -0.00011 2.07010 A31 1.94214 -0.00001 0.00000 -0.00006 -0.00006 1.94207 A32 1.95017 0.00003 0.00000 0.00015 0.00015 1.95032 A33 1.94214 -0.00001 0.00000 -0.00006 -0.00006 1.94207 A34 1.88465 -0.00001 0.00000 -0.00006 -0.00006 1.88459 A35 1.85620 0.00001 0.00000 0.00010 0.00010 1.85630 A36 1.88465 -0.00001 0.00000 -0.00006 -0.00006 1.88459 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.15249 0.00002 0.00000 0.00030 0.00030 2.15279 D3 -2.15249 -0.00002 0.00000 -0.00030 -0.00030 -2.15279 D4 2.14809 0.00000 0.00000 0.00002 0.00002 2.14810 D5 -1.98261 0.00002 0.00000 0.00032 0.00032 -1.98229 D6 -0.00440 -0.00002 0.00000 -0.00029 -0.00029 -0.00469 D7 -2.14809 -0.00000 0.00000 -0.00002 -0.00002 -2.14810 D8 0.00440 0.00002 0.00000 0.00029 0.00029 0.00469 D9 1.98261 -0.00002 0.00000 -0.00032 -0.00032 1.98229 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.16006 0.00000 0.00000 0.00008 0.00008 -2.15998 D13 0.98153 0.00000 0.00000 0.00008 0.00008 0.98161 D14 2.16006 -0.00000 0.00000 -0.00008 -0.00008 2.15998 D15 -0.98153 -0.00000 0.00000 -0.00008 -0.00008 -0.98161 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.15321 -0.00001 0.00000 -0.00023 -0.00023 2.15298 D18 -2.15321 0.00001 0.00000 0.00023 0.00023 -2.15298 D19 -2.15252 0.00001 0.00000 0.00007 0.00007 -2.15245 D20 0.00069 -0.00000 0.00000 -0.00016 -0.00016 0.00053 D21 1.97746 0.00002 0.00000 0.00030 0.00030 1.97775 D22 2.15252 -0.00001 0.00000 -0.00007 -0.00007 2.15245 D23 -1.97746 -0.00002 0.00000 -0.00030 -0.00030 -1.97775 D24 -0.00069 0.00000 0.00000 0.00016 0.00016 -0.00053 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.15072 0.00001 0.00000 0.00010 0.00010 2.15082 D27 -2.15072 -0.00001 0.00000 -0.00010 -0.00010 -2.15082 D28 -2.15436 -0.00000 0.00000 0.00003 0.00003 -2.15433 D29 -0.00364 0.00000 0.00000 0.00013 0.00013 -0.00351 D30 1.97811 -0.00001 0.00000 -0.00007 -0.00007 1.97804 D31 2.15436 0.00000 0.00000 -0.00003 -0.00003 2.15433 D32 -1.97811 0.00001 0.00000 0.00007 0.00007 -1.97804 D33 0.00364 -0.00000 0.00000 -0.00013 -0.00013 0.00351 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -2.16484 0.00001 0.00000 0.00009 0.00009 -2.16475 D37 0.97676 0.00001 0.00000 0.00009 0.00009 0.97685 D38 2.16484 -0.00001 0.00000 -0.00009 -0.00009 2.16475 D39 -0.97676 -0.00001 0.00000 -0.00009 -0.00009 -0.97685 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D44 1.03338 0.00000 0.00000 0.00002 0.00002 1.03339 D45 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D46 -1.03338 -0.00000 0.00000 -0.00002 -0.00002 -1.03339 D47 -2.10822 0.00000 0.00000 0.00002 0.00002 -2.10820 D48 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 2.10822 -0.00000 0.00000 -0.00002 -0.00002 2.10820 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.039500D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5513 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,18) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5598 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5522 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5075 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1007 -DE/DX = 0.0 ! ! R13 R(4,15) 1.1007 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3357 -DE/DX = 0.0 ! ! R15 R(5,10) 1.5082 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0909 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0995 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R19 R(10,13) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.4845 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.4899 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.4899 -DE/DX = 0.0 ! ! A4 A(6,1,18) 108.1618 -DE/DX = 0.0 ! ! A5 A(6,1,19) 108.1618 -DE/DX = 0.0 ! ! A6 A(18,1,19) 104.3581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3462 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.1556 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.1556 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.1518 -DE/DX = 0.0 ! ! A11 A(3,2,8) 108.1518 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.1101 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.6308 -DE/DX = 0.0 ! ! A14 A(2,3,16) 108.1571 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.1571 -DE/DX = 0.0 ! ! A16 A(4,3,16) 108.0246 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.0246 -DE/DX = 0.0 ! ! A18 A(16,3,17) 105.0374 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.4968 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.3784 -DE/DX = 0.0 ! ! A21 A(3,4,15) 109.3784 -DE/DX = 0.0 ! ! A22 A(5,4,14) 107.778 -DE/DX = 0.0 ! ! A23 A(5,4,15) 107.778 -DE/DX = 0.0 ! ! A24 A(14,4,15) 104.2056 -DE/DX = 0.0 ! ! A25 A(4,5,6) 122.9314 -DE/DX = 0.0 ! ! A26 A(4,5,10) 115.1974 -DE/DX = 0.0 ! ! A27 A(6,5,10) 121.8712 -DE/DX = 0.0 ! ! A28 A(1,6,5) 126.1102 -DE/DX = 0.0 ! ! A29 A(1,6,9) 115.2753 -DE/DX = 0.0 ! ! A30 A(5,6,9) 118.6145 -DE/DX = 0.0 ! ! A31 A(5,10,11) 111.2762 -DE/DX = 0.0 ! ! A32 A(5,10,12) 111.7367 -DE/DX = 0.0 ! ! A33 A(5,10,13) 111.2762 -DE/DX = 0.0 ! ! A34 A(11,10,12) 107.9826 -DE/DX = 0.0 ! ! A35 A(11,10,13) 106.3523 -DE/DX = 0.0 ! ! A36 A(12,10,13) 107.9826 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 123.3283 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -123.3283 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 123.0762 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) -113.5954 -DE/DX = 0.0 ! ! D6 D(18,1,2,8) -0.2521 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -123.0762 -DE/DX = 0.0 ! ! D8 D(19,1,2,7) 0.2521 -DE/DX = 0.0 ! ! D9 D(19,1,2,8) 113.5954 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) 180.0 -DE/DX = 0.0 ! ! D12 D(18,1,6,5) -123.7625 -DE/DX = 0.0 ! ! D13 D(18,1,6,9) 56.2375 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) 123.7625 -DE/DX = 0.0 ! ! D15 D(19,1,6,9) -56.2375 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) 123.3699 -DE/DX = 0.0 ! ! D18 D(1,2,3,17) -123.3699 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) -123.3302 -DE/DX = 0.0 ! ! D20 D(7,2,3,16) 0.0396 -DE/DX = 0.0 ! ! D21 D(7,2,3,17) 113.2999 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 123.3302 -DE/DX = 0.0 ! ! D23 D(8,2,3,16) -113.2999 -DE/DX = 0.0 ! ! D24 D(8,2,3,17) -0.0396 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,14) 123.2272 -DE/DX = 0.0 ! ! D27 D(2,3,4,15) -123.2272 -DE/DX = 0.0 ! ! D28 D(16,3,4,5) -123.4355 -DE/DX = 0.0 ! ! D29 D(16,3,4,14) -0.2083 -DE/DX = 0.0 ! ! D30 D(16,3,4,15) 113.3373 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 123.4355 -DE/DX = 0.0 ! ! D32 D(17,3,4,14) -113.3373 -DE/DX = 0.0 ! ! D33 D(17,3,4,15) 0.2083 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D36 D(14,4,5,6) -124.0359 -DE/DX = 0.0 ! ! D37 D(14,4,5,10) 55.9641 -DE/DX = 0.0 ! ! D38 D(15,4,5,6) 124.0359 -DE/DX = 0.0 ! ! D39 D(15,4,5,10) -55.9641 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D42 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D43 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,10,11) 59.208 -DE/DX = 0.0 ! ! D45 D(4,5,10,12) 180.0 -DE/DX = 0.0 ! ! D46 D(4,5,10,13) -59.208 -DE/DX = 0.0 ! ! D47 D(6,5,10,11) -120.792 -DE/DX = 0.0 ! ! D48 D(6,5,10,12) 0.0 -DE/DX = 0.0 ! ! D49 D(6,5,10,13) 120.792 -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 0.118835D+00 0.302048D+00 0.100752D+01 x -0.123502D-01 -0.313912D-01 -0.104710D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.118191D+00 0.300412D+00 0.100207D+01 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 0.709429D+02 0.105127D+02 0.116969D+02 aniso 0.292212D+02 0.433014D+01 0.481793D+01 xx 0.866779D+02 0.128443D+02 0.142913D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.532594D+02 0.789223D+01 0.878129D+01 zx 0.160636D+01 0.238037D+00 0.264852D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.728914D+02 0.108014D+02 0.120182D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01161940 -0.00000000 -0.00468337 6 0.30189656 -0.00000000 2.91011496 6 3.03083662 -0.00000000 4.02416729 6 5.30521761 -0.00000000 2.17173189 6 4.72922341 -0.00000000 -0.61815429 6 2.37698905 -0.00000000 -1.53365255 1 -0.70335878 1.64299747 3.66678963 1 -0.70335878 -1.64299747 3.66678963 1 2.11331672 0.00000000 -3.57824572 6 7.00954469 -0.00000000 -2.32794560 1 8.20734868 -1.66320562 -1.98723860 1 6.46963118 0.00000000 -4.32534876 1 8.20734868 1.66320562 -1.98723860 1 6.51933775 1.64135606 2.56954684 1 6.51933775 -1.64135606 2.56954684 1 3.21911164 1.64236603 5.26939509 1 3.21911164 -1.64236603 5.26939509 1 -1.14936699 -1.64239906 -0.58000443 1 -1.14936699 1.64239906 -0.58000443 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.118835D+00 0.302048D+00 0.100752D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.118835D+00 0.302048D+00 0.100752D+01 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 0.709429D+02 0.105127D+02 0.116969D+02 aniso 0.292212D+02 0.433014D+01 0.481793D+01 xx 0.868611D+02 0.128715D+02 0.143215D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.532594D+02 0.789223D+01 0.878129D+01 zx 0.146610D+00 0.217254D-01 0.241727D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.727082D+02 0.107742D+02 0.119880D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C7H12\BESSELMAN\12-Oct-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C7H12 Cs\\0,1\C,-0.0058578552,0.,-0.0031039358\C,-0.0011536765,0.,1 .5482305319\C,1.3738505428,0.,2.2846506441\C,2.6727606805,0.,1.4347747 245\C,2.5230414537,0.,-0.0652523363\C,1.3353820948,0.,-0.6764537426\H, -0.5718455116,0.8694368197,1.8911919602\H,-0.5718455116,-0.8694368197, 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IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 10 minutes 29.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Oct 12 09:44:05 2021.