Entering Gaussian System, Link 0=g03 Input=..\a0008.gjf Output=..\a0008.log Initial command: l1.exe .\gxx.inp ..\a0008.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/6-31g* opt pop=full gfprint freq=raman ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------- Neopentane ((CH3)4C) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00009 0.00019 0.00001 C 1.54036 -0.00046 -0.00162 H 1.93681 1.02254 -0.00154 H 1.93729 -0.51242 0.88385 H 1.93533 -0.51168 -0.8883 C -0.51464 0.72636 -1.25712 H -0.16105 0.23359 -2.17136 H -1.6113 0.73797 -1.28687 H -0.16865 1.76714 -1.28339 C -0.51383 -1.45185 0.00019 H -0.15464 -1.99951 -0.87998 H -0.17289 -1.99227 0.89201 H -1.61042 -1.48392 -0.01108 C -0.51193 0.72592 1.25853 H -0.15971 1.76456 1.28771 H -1.60856 0.74404 1.28692 H -0.1625 0.22895 2.17206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5403 estimate D2E/DX2 ! ! R2 R(1,6) 1.5403 estimate D2E/DX2 ! ! R3 R(1,10) 1.5403 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(2,3) 1.0971 estimate D2E/DX2 ! ! R6 R(2,4) 1.0971 estimate D2E/DX2 ! ! R7 R(2,5) 1.0971 estimate D2E/DX2 ! ! R8 R(6,7) 1.0971 estimate D2E/DX2 ! ! R9 R(6,8) 1.0971 estimate D2E/DX2 ! ! R10 R(6,9) 1.0971 estimate D2E/DX2 ! ! R11 R(10,11) 1.0971 estimate D2E/DX2 ! ! R12 R(10,12) 1.0971 estimate D2E/DX2 ! ! R13 R(10,13) 1.0971 estimate D2E/DX2 ! ! R14 R(14,15) 1.0971 estimate D2E/DX2 ! ! R15 R(14,16) 1.0971 estimate D2E/DX2 ! ! R16 R(14,17) 1.0971 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4813 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4665 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.479 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4524 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4884 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4597 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.1593 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.1696 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.1663 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.7173 estimate D2E/DX2 ! ! A11 A(3,2,5) 107.7256 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.7336 estimate D2E/DX2 ! ! A13 A(1,6,7) 111.1407 estimate D2E/DX2 ! ! A14 A(1,6,8) 111.1706 estimate D2E/DX2 ! ! A15 A(1,6,9) 111.1856 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.7164 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.7278 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.7307 estimate D2E/DX2 ! ! A19 A(1,10,11) 111.1769 estimate D2E/DX2 ! ! A20 A(1,10,12) 111.1476 estimate D2E/DX2 ! ! A21 A(1,10,13) 111.1644 estimate D2E/DX2 ! ! A22 A(11,10,12) 107.7286 estimate D2E/DX2 ! ! A23 A(11,10,13) 107.7224 estimate D2E/DX2 ! ! A24 A(12,10,13) 107.7321 estimate D2E/DX2 ! ! A25 A(1,14,15) 111.1647 estimate D2E/DX2 ! ! A26 A(1,14,16) 111.1722 estimate D2E/DX2 ! ! A27 A(1,14,17) 111.1634 estimate D2E/DX2 ! ! A28 A(15,14,16) 107.7319 estimate D2E/DX2 ! ! A29 A(15,14,17) 107.7245 estimate D2E/DX2 ! ! A30 A(16,14,17) 107.7149 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0332 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -179.978 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -59.9639 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -179.9866 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -59.9978 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 60.0163 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -59.9988 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.99 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -179.9959 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.6998 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.6756 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.3005 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.289 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.6867 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.7107 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.7261 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.2982 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.7258 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -59.3007 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 60.6994 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -179.3043 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.6972 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -179.3026 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -59.3064 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -179.3003 estimate D2E/DX2 ! ! D26 D(14,1,10,12) -59.3002 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 60.6961 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.8927 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9052 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.1046 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.135 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.8776 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.8677 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.8846 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.1029 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.8873 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000090 0.000189 0.000011 2 6 0 1.540355 -0.000455 -0.001616 3 1 0 1.936805 1.022536 -0.001543 4 1 0 1.937286 -0.512423 0.883848 5 1 0 1.935330 -0.511677 -0.888296 6 6 0 -0.514636 0.726357 -1.257119 7 1 0 -0.161047 0.233593 -2.171365 8 1 0 -1.611296 0.737970 -1.286872 9 1 0 -0.168646 1.767143 -1.283386 10 6 0 -0.513831 -1.451848 0.000194 11 1 0 -0.154638 -1.999511 -0.879978 12 1 0 -0.172892 -1.992266 0.892010 13 1 0 -1.610423 -1.483919 -0.011077 14 6 0 -0.511929 0.725923 1.258525 15 1 0 -0.159710 1.764557 1.287710 16 1 0 -1.608557 0.744045 1.286921 17 1 0 -0.162504 0.228950 2.172058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540267 0.000000 3 H 2.189991 1.097125 0.000000 4 H 2.190130 1.097138 1.772009 0.000000 5 H 2.190034 1.097066 1.772044 1.772145 0.000000 6 C 1.540337 2.515459 2.770155 3.482849 2.769674 7 H 2.189821 2.767193 3.119542 3.780723 2.568364 8 H 2.190195 3.482824 3.784452 4.343725 3.781407 9 H 2.190367 2.772729 2.574973 3.785271 3.126633 10 C 1.540301 2.515199 3.482556 2.769718 2.769788 11 H 2.190234 2.764190 3.778697 3.114268 2.565480 12 H 2.189855 2.775085 3.786594 2.577374 3.131491 13 H 2.190080 3.482550 4.343413 3.785622 3.779832 14 C 1.540361 2.515443 2.769846 2.769935 3.482753 15 H 2.190137 2.769089 2.570632 3.121720 3.782253 16 H 2.190252 3.482852 3.782498 3.783409 4.343679 17 H 2.190104 2.770779 3.124327 2.572593 3.783543 6 7 8 9 10 6 C 0.000000 7 H 1.097126 0.000000 8 H 1.097125 1.771989 0.000000 9 H 1.097103 1.772100 1.772132 0.000000 10 C 2.515038 2.771432 2.766997 3.482619 0.000000 11 H 2.775283 2.579627 3.127494 3.788221 1.097114 12 H 3.482307 3.786668 3.777661 4.343446 1.097099 13 H 2.763818 3.117271 2.562117 3.777154 1.097118 14 C 2.515646 3.482765 2.772689 2.768266 2.515171 15 H 2.771279 3.782731 3.128811 2.571113 3.482579 16 H 2.769317 3.783595 2.573802 3.118743 2.770566 17 H 3.482910 4.343425 3.784481 3.782350 2.768664 11 12 13 14 15 11 H 0.000000 12 H 1.772097 0.000000 13 H 1.772042 1.772140 0.000000 14 C 3.482650 2.763663 2.775245 0.000000 15 H 4.343629 3.777628 3.787349 1.097119 0.000000 16 H 3.786348 3.115203 2.578493 1.097146 1.772175 17 H 3.779024 2.563675 3.129931 1.097097 1.772052 16 17 16 H 0.000000 17 H 1.771965 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000045 0.000075 0.000191 2 6 0 0.257119 1.517117 0.070302 3 1 0 0.428202 1.842436 1.104024 4 1 0 1.139731 1.797026 -0.518222 5 1 0 -0.598095 2.082291 -0.320520 6 6 0 -1.244906 -0.349212 0.837290 7 1 0 -2.132216 0.178502 0.465960 8 1 0 -1.457111 -1.425037 0.801881 9 1 0 -1.106309 -0.070445 1.889295 10 6 0 -0.234311 -0.413675 -1.464874 11 1 0 -1.092875 0.117527 -1.894237 12 1 0 0.642218 -0.188122 -2.084914 13 1 0 -0.432843 -1.489649 -1.545701 14 6 0 1.222074 -0.754267 0.557260 15 1 0 1.415867 -0.478218 1.601248 16 1 0 1.067553 -1.839900 0.521849 17 1 0 2.125756 -0.526642 -0.021675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4107017 4.4102580 4.4094409 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000084909498 0.000140979432 0.000360525867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000084909498 0.000140979432 0.000360525867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000084909498 0.000140979432 0.000360525867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000084909498 0.000140979432 0.000360525867 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.485884749278 2.866936108918 0.132851239714 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.485884749278 2.866936108918 0.132851239714 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.485884749278 2.866936108918 0.132851239714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.485884749278 2.866936108918 0.132851239714 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.809184135962 3.481699369656 2.086303137318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.809184135962 3.481699369656 2.086303137318 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.153778695336 3.395887249954 -0.979296820478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.153778695336 3.395887249954 -0.979296820478 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -1.130235454498 3.934959308376 -0.605695324441 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -1.130235454498 3.934959308376 -0.605695324441 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -2.352531425644 -0.659914893636 1.582248283787 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -2.352531425644 -0.659914893636 1.582248283787 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -2.352531425644 -0.659914893636 1.582248283787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -2.352531425644 -0.659914893636 1.582248283787 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.029304309754 0.337319888970 0.880537490233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.029304309754 0.337319888970 0.880537490233 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -2.753541518090 -2.692929181202 1.515335648679 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -2.753541518090 -2.692929181202 1.515335648679 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -2.090621851642 -0.133120881584 3.570249295860 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 -2.090621851642 -0.133120881584 3.570249295860 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 25 S 6 bf 58 - 58 -0.442784018984 -0.781731966428 -2.768210542617 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 26 SP 3 bf 59 - 62 -0.442784018984 -0.781731966428 -2.768210542617 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 27 SP 1 bf 63 - 66 -0.442784018984 -0.781731966428 -2.768210542617 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 28 D 1 bf 67 - 72 -0.442784018984 -0.781731966428 -2.768210542617 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -2.065234431786 0.222093246730 -3.579588294203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -2.065234431786 0.222093246730 -3.579588294203 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 1.213616151343 -0.355498690076 -3.939915607381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 1.213616151343 -0.355498690076 -3.939915607381 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 -0.817954503537 -2.815029091267 -2.920951869555 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 -0.817954503537 -2.815029091267 -2.920951869555 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 35 S 6 bf 79 - 79 2.309384635083 -1.425357812194 1.053069145741 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 36 SP 3 bf 80 - 83 2.309384635083 -1.425357812194 1.053069145741 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 37 SP 1 bf 84 - 87 2.309384635083 -1.425357812194 1.053069145741 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 38 D 1 bf 88 - 93 2.309384635083 -1.425357812194 1.053069145741 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 2.675601133113 -0.903700531718 3.025919852249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 2.675601133113 -0.903700531718 3.025919852249 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 2.017382197521 -3.476906588742 0.986151305114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 2.017382197521 -3.476906588742 0.986151305114 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 43 S 3 bf 98 - 98 4.017096660647 -0.995208595653 -0.040960728345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 44 S 1 bf 99 - 99 4.017096660647 -0.995208595653 -0.040960728345 0.1612777588D+00 0.1000000000D+01 There are 99 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6647814537 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -197.772987445 A.U. after 11 cycles Convg = 0.7731D-08 -V/T = 2.0104 S**2 = 0.0000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19236 -10.16765 -10.16764 -10.16764 -10.16762 Alpha occ. eigenvalues -- -0.81216 -0.67746 -0.67745 -0.67742 -0.52749 Alpha occ. eigenvalues -- -0.44120 -0.44117 -0.44116 -0.39455 -0.39450 Alpha occ. eigenvalues -- -0.35855 -0.35854 -0.35853 -0.31477 -0.31475 Alpha occ. eigenvalues -- -0.31471 Alpha virt. eigenvalues -- 0.07583 0.13962 0.13964 0.13968 0.16456 Alpha virt. eigenvalues -- 0.16458 0.16461 0.17948 0.17950 0.21856 Alpha virt. eigenvalues -- 0.22623 0.22625 0.22626 0.25180 0.25183 Alpha virt. eigenvalues -- 0.25185 0.51376 0.51381 0.51385 0.51603 Alpha virt. eigenvalues -- 0.51610 0.62114 0.65798 0.65800 0.65803 Alpha virt. eigenvalues -- 0.74499 0.74504 0.74506 0.87031 0.87033 Alpha virt. eigenvalues -- 0.87034 0.90480 0.90499 0.90511 0.90984 Alpha virt. eigenvalues -- 0.92854 0.92858 0.92859 0.95320 0.95323 Alpha virt. eigenvalues -- 0.95420 0.99248 0.99251 0.99254 1.40592 Alpha virt. eigenvalues -- 1.40598 1.48679 1.48696 1.48718 1.70063 Alpha virt. eigenvalues -- 1.73279 1.73283 1.73284 1.86835 1.86837 Alpha virt. eigenvalues -- 1.86846 2.08692 2.08711 2.10928 2.10944 Alpha virt. eigenvalues -- 2.10952 2.24339 2.24904 2.24912 2.24916 Alpha virt. eigenvalues -- 2.27009 2.27010 2.27011 2.58938 2.58951 Alpha virt. eigenvalues -- 2.71309 2.71315 2.71324 4.16072 4.31179 Alpha virt. eigenvalues -- 4.31182 4.31184 4.66440 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19236 -10.16765 -10.16764 -10.16764 -10.16762 1 1 C 1S 0.99335 -0.00052 0.00013 -0.00442 -0.00720 2 2S 0.05052 -0.00002 0.00001 -0.00020 -0.00033 3 2PX 0.00000 -0.00003 0.00002 0.00000 0.00000 4 2PY 0.00000 0.00002 0.00003 -0.00001 0.00000 5 2PZ 0.00000 0.00000 -0.00001 -0.00003 0.00002 6 3S -0.02631 0.00030 -0.00007 0.00254 0.00414 7 3PX 0.00000 0.00147 -0.00123 0.00009 -0.00018 8 3PY 0.00000 -0.00121 -0.00138 0.00052 -0.00026 9 3PZ 0.00000 0.00025 0.00055 0.00155 -0.00096 10 4XX -0.00833 -0.00008 -0.00009 -0.00022 -0.00021 11 4YY -0.00833 0.00003 0.00014 -0.00021 -0.00021 12 4ZZ -0.00833 -0.00001 -0.00004 -0.00003 -0.00032 13 4XY 0.00000 0.00011 -0.00001 0.00000 -0.00001 14 4XZ 0.00000 -0.00009 0.00008 0.00005 -0.00002 15 4YZ 0.00000 0.00003 0.00003 0.00006 -0.00004 16 2 C 1S 0.00406 -0.39479 -0.68941 0.52742 0.27677 17 2S -0.00006 -0.02007 -0.03498 0.02645 0.01354 18 2PX -0.00001 -0.00012 0.00009 0.00000 0.00003 19 2PY -0.00008 0.00007 0.00006 0.00002 0.00009 20 2PZ 0.00000 -0.00002 -0.00004 -0.00012 0.00008 21 3S 0.00580 0.00719 0.01233 -0.00839 -0.00322 22 3PX -0.00042 0.00068 -0.00060 0.00004 -0.00010 23 3PY -0.00248 -0.00063 -0.00072 0.00023 -0.00021 24 3PZ -0.00011 0.00012 0.00025 0.00073 -0.00046 25 4XX -0.00012 0.00356 0.00624 -0.00482 -0.00267 26 4YY -0.00041 0.00364 0.00634 -0.00490 -0.00263 27 4ZZ -0.00011 0.00353 0.00622 -0.00489 -0.00263 28 4XY -0.00006 -0.00003 0.00005 -0.00002 0.00001 29 4XZ 0.00000 0.00003 -0.00003 -0.00002 0.00001 30 4YZ -0.00002 -0.00001 -0.00001 -0.00004 0.00003 31 3 H 1S -0.00019 -0.00003 -0.00003 -0.00011 -0.00005 32 2S -0.00015 -0.00127 -0.00209 0.00090 0.00093 33 4 H 1S -0.00019 -0.00006 0.00003 -0.00001 -0.00011 34 2S -0.00015 -0.00149 -0.00155 0.00168 0.00049 35 5 H 1S -0.00019 0.00005 -0.00004 -0.00002 -0.00011 36 2S -0.00015 -0.00060 -0.00215 0.00159 0.00046 37 6 C 1S 0.00406 -0.31075 0.71219 0.55080 0.28061 38 2S -0.00006 -0.01581 0.03615 0.02764 0.01373 39 2PX 0.00007 -0.00010 0.00006 -0.00006 -0.00004 40 2PY 0.00002 0.00010 0.00010 -0.00006 0.00000 41 2PZ -0.00004 -0.00003 -0.00002 -0.00008 0.00011 42 3S 0.00580 0.00570 -0.01279 -0.00881 -0.00329 43 3PX 0.00204 0.00072 -0.00065 0.00005 -0.00001 44 3PY 0.00057 -0.00057 -0.00066 0.00024 -0.00010 45 3PZ -0.00137 0.00008 0.00030 0.00073 -0.00050 46 4XX -0.00031 0.00288 -0.00650 -0.00508 -0.00269 47 4YY -0.00012 0.00276 -0.00646 -0.00504 -0.00270 48 4ZZ -0.00020 0.00280 -0.00644 -0.00514 -0.00264 49 4XY -0.00007 -0.00003 -0.00005 -0.00001 0.00001 50 4XZ 0.00016 -0.00001 0.00007 0.00004 -0.00001 51 4YZ 0.00004 -0.00002 0.00003 -0.00001 0.00001 52 7 H 1S -0.00019 0.00005 0.00004 -0.00002 -0.00011 53 2S -0.00015 -0.00034 0.00214 0.00166 0.00048 54 8 H 1S -0.00019 -0.00007 -0.00003 -0.00001 -0.00011 55 2S -0.00015 -0.00130 0.00167 0.00173 0.00049 56 9 H 1S -0.00019 -0.00003 0.00004 -0.00011 -0.00005 57 2S -0.00015 -0.00101 0.00220 0.00097 0.00095 58 10 C 1S 0.00405 -0.02748 0.00709 -0.47023 0.87406 59 2S -0.00006 -0.00143 0.00037 -0.02417 0.04385 60 2PX 0.00001 -0.00011 0.00010 -0.00001 0.00000 61 2PY 0.00002 0.00010 0.00010 -0.00004 -0.00001 62 2PZ 0.00008 -0.00002 -0.00004 -0.00012 -0.00003 63 3S 0.00581 0.00062 -0.00016 0.00949 -0.01393 64 3PX 0.00038 0.00068 -0.00060 0.00006 -0.00008 65 3PY 0.00068 -0.00058 -0.00063 0.00028 -0.00012 66 3PZ 0.00240 0.00014 0.00025 0.00086 -0.00044 67 4XX -0.00011 0.00026 -0.00003 0.00415 -0.00804 68 4YY -0.00013 0.00021 -0.00012 0.00416 -0.00805 69 4ZZ -0.00039 0.00025 -0.00004 0.00427 -0.00812 70 4XY -0.00001 -0.00004 0.00000 0.00001 0.00000 71 4XZ -0.00005 0.00005 -0.00004 0.00002 -0.00002 72 4YZ -0.00009 -0.00002 -0.00002 0.00004 -0.00003 73 11 H 1S -0.00019 0.00007 0.00000 -0.00008 -0.00008 74 2S -0.00015 0.00053 -0.00002 -0.00147 0.00229 75 12 H 1S -0.00019 -0.00004 0.00007 -0.00006 -0.00008 76 2S -0.00015 -0.00036 0.00058 -0.00138 0.00231 77 13 H 1S -0.00019 -0.00005 -0.00006 -0.00007 -0.00008 78 2S -0.00015 -0.00043 -0.00049 -0.00139 0.00231 79 14 C 1S 0.00405 0.85608 -0.05918 0.42804 0.25752 80 2S -0.00006 0.04341 -0.00299 0.02141 0.01256 81 2PX -0.00006 -0.00007 0.00009 0.00004 0.00007 82 2PY 0.00004 0.00007 0.00011 -0.00007 -0.00001 83 2PZ -0.00003 0.00000 -0.00004 -0.00010 0.00010 84 3S 0.00580 -0.01521 0.00102 -0.00661 -0.00288 85 3PX -0.00200 0.00076 -0.00058 0.00002 -0.00016 86 3PY 0.00123 -0.00063 -0.00064 0.00026 -0.00007 87 3PZ -0.00091 0.00015 0.00026 0.00072 -0.00049 88 4XX -0.00030 -0.00784 0.00059 -0.00396 -0.00247 89 4YY -0.00018 -0.00779 0.00048 -0.00394 -0.00249 90 4ZZ -0.00015 -0.00774 0.00055 -0.00401 -0.00244 91 4XY 0.00014 0.00007 0.00000 0.00002 -0.00001 92 4XZ -0.00010 -0.00004 -0.00003 -0.00005 0.00003 93 4YZ 0.00006 0.00004 0.00000 -0.00001 0.00000 94 15 H 1S -0.00019 0.00003 0.00000 -0.00011 -0.00005 95 2S -0.00015 0.00256 -0.00017 0.00059 0.00087 96 16 H 1S -0.00019 0.00000 -0.00007 -0.00002 -0.00011 97 2S -0.00015 0.00227 -0.00070 0.00136 0.00042 98 17 H 1S -0.00019 0.00000 0.00007 -0.00002 -0.00011 99 2S -0.00015 0.00234 0.00037 0.00138 0.00042 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.81216 -0.67746 -0.67745 -0.67742 -0.52749 1 1 C 1S -0.14326 0.00000 0.00000 0.00002 -0.13418 2 2S 0.27101 -0.00001 0.00000 -0.00005 0.28562 3 2PX -0.00001 -0.14552 -0.03061 -0.00607 0.00000 4 2PY 0.00001 -0.03109 0.14478 0.01495 0.00000 5 2PZ -0.00005 0.00283 0.01590 -0.14793 0.00000 6 3S 0.20700 0.00000 0.00000 -0.00003 0.27853 7 3PX 0.00000 -0.03644 -0.00774 -0.00152 0.00000 8 3PY 0.00001 -0.00784 0.03624 0.00375 0.00000 9 3PZ -0.00004 0.00072 0.00396 -0.03704 -0.00001 10 4XX -0.00251 0.00194 -0.00541 -0.00910 -0.00739 11 4YY -0.00251 -0.00695 0.01109 -0.00032 -0.00739 12 4ZZ -0.00252 0.00501 -0.00568 0.00941 -0.00739 13 4XY 0.00000 0.00631 0.00652 0.00209 0.00000 14 4XZ 0.00000 -0.00942 -0.00375 0.00420 0.00000 15 4YZ 0.00000 0.00078 0.00110 0.00667 0.00000 16 2 C 1S -0.08122 0.06310 -0.15922 -0.00801 0.04476 17 2S 0.15252 -0.12159 0.30680 0.01543 -0.08934 18 2PX -0.00894 -0.03042 -0.00715 -0.00133 -0.02935 19 2PY -0.05272 -0.00496 0.02653 0.00295 -0.17340 20 2PZ -0.00244 0.00066 0.00318 -0.03121 -0.00800 21 3S 0.11431 -0.11682 0.29486 0.01483 -0.09915 22 3PX -0.00116 -0.01224 -0.00231 -0.00050 -0.00976 23 3PY -0.00684 -0.00314 0.01339 0.00132 -0.05773 24 3PZ -0.00031 0.00021 0.00140 -0.01235 -0.00266 25 4XX -0.00139 -0.00001 0.00198 0.00037 -0.00594 26 4YY 0.00569 0.00149 -0.00549 -0.00047 0.01356 27 4ZZ -0.00159 -0.00084 0.00188 0.00002 -0.00646 28 4XY 0.00143 0.00254 -0.00062 -0.00003 0.00393 29 4XZ 0.00007 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0.00003 0.00000 83 2PZ 0.00004 0.00000 0.00000 0.00020 -0.00001 84 3S 0.00017 0.00003 0.00010 0.00192 -0.00038 85 3PX 0.00009 0.00003 0.00010 0.00152 0.00002 86 3PY 0.00003 -0.00002 0.00002 0.00028 -0.00011 87 3PZ 0.00016 0.00002 0.00007 0.00125 -0.00051 88 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 93 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00001 0.00000 0.00000 -0.00019 0.00001 96 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 97 2S -0.00001 -0.00001 0.00000 -0.00006 -0.00001 98 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 99 2S -0.00004 0.00000 0.00000 -0.00006 0.00031 76 77 78 79 80 76 2S 0.15081 77 13 H 1S -0.00645 0.21216 78 2S -0.01759 0.11072 0.15081 79 14 C 1S 0.00001 0.00000 0.00001 2.05158 80 2S -0.00017 0.00000 -0.00015 -0.01182 0.30036 81 2PX -0.00013 -0.00001 -0.00026 0.00000 0.00000 82 2PY -0.00005 0.00000 0.00010 0.00000 0.00000 83 2PZ -0.00015 -0.00001 -0.00015 0.00000 0.00000 84 3S -0.00185 -0.00035 -0.00173 -0.03434 0.23874 85 3PX -0.00020 -0.00036 -0.00129 0.00000 0.00000 86 3PY -0.00037 -0.00010 0.00002 0.00000 0.00000 87 3PZ -0.00108 -0.00012 -0.00031 0.00000 0.00000 88 4XX 0.00002 0.00000 -0.00003 -0.00135 -0.00214 89 4YY -0.00001 0.00000 0.00004 -0.00142 -0.00076 90 4ZZ -0.00001 0.00000 -0.00002 -0.00144 -0.00037 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ -0.00002 0.00000 -0.00002 0.00000 0.00000 93 4YZ -0.00001 0.00000 0.00001 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 -0.00168 0.02726 95 2S -0.00006 0.00001 -0.00006 -0.00059 0.01076 96 16 H 1S -0.00001 0.00000 0.00030 -0.00168 0.02725 97 2S -0.00014 0.00030 0.00343 -0.00059 0.01075 98 17 H 1S 0.00032 0.00000 -0.00001 -0.00168 0.02726 99 2S 0.00354 -0.00001 -0.00015 -0.00059 0.01075 81 82 83 84 85 81 2PX 0.39136 82 2PY 0.00000 0.39663 83 2PZ 0.00000 0.00000 0.39806 84 3S 0.00000 0.00000 0.00000 0.32447 85 3PX 0.10698 0.00000 0.00000 0.00000 0.09252 86 3PY 0.00000 0.10602 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.10576 0.00000 0.00000 88 4XX 0.00000 0.00000 0.00000 -0.00120 0.00000 89 4YY 0.00000 0.00000 0.00000 -0.00048 0.00000 90 4ZZ 0.00000 0.00000 0.00000 -0.00029 0.00000 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00266 0.00648 0.08712 0.03327 0.00186 95 2S 0.00195 0.00395 0.05656 0.00499 0.00226 96 16 H 1S 0.00223 0.09389 0.00013 0.03330 0.00134 97 2S 0.00124 0.06117 0.00006 0.00505 0.00100 98 17 H 1S 0.06422 0.00446 0.02758 0.03326 0.04235 99 2S 0.04239 0.00269 0.01739 0.00497 0.04395 86 87 88 89 90 86 3PY 0.08870 87 3PZ 0.00000 0.08766 88 4XX 0.00000 0.00000 0.00132 89 4YY 0.00000 0.00000 -0.00021 0.00194 90 4ZZ 0.00000 0.00000 -0.00007 -0.00023 0.00154 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00409 0.05693 -0.00089 -0.00088 0.00613 95 2S 0.00369 0.05750 -0.00212 -0.00215 0.00576 96 16 H 1S 0.06146 0.00008 -0.00097 0.00735 -0.00087 97 2S 0.06241 0.00004 -0.00252 0.00671 -0.00243 98 17 H 1S 0.00280 0.01774 0.00323 -0.00089 -0.00030 99 2S 0.00248 0.01702 0.00389 -0.00227 -0.00062 91 92 93 94 95 91 4XY 0.00048 92 4XZ 0.00000 0.00103 93 4YZ 0.00000 0.00000 0.00030 94 15 H 1S 0.00005 0.00052 0.00087 0.21216 95 2S 0.00001 0.00013 0.00018 0.11071 0.15080 96 16 H 1S 0.00027 0.00000 0.00001 -0.00043 -0.00644 97 2S 0.00004 0.00000 0.00000 -0.00644 -0.01760 98 17 H 1S 0.00048 0.00313 0.00014 -0.00043 -0.00645 99 2S 0.00010 0.00068 0.00003 -0.00644 -0.01759 96 97 98 99 96 16 H 1S 0.21214 97 2S 0.11072 0.15084 98 17 H 1S -0.00043 -0.00645 0.21217 99 2S -0.00645 -0.01761 0.11071 0.15079 Gross orbital populations: 1 1 1 C 1S 1.99258 2 2S 0.68278 3 2PX 0.68507 4 2PY 0.68509 5 2PZ 0.68509 6 3S 0.53043 7 3PX 0.20554 8 3PY 0.20546 9 3PZ 0.20552 10 4XX -0.00331 11 4YY -0.00186 12 4ZZ -0.00253 13 4XY 0.00900 14 4XZ 0.01032 15 4YZ 0.00741 16 2 C 1S 1.99195 17 2S 0.67838 18 2PX 0.71223 19 2PY 0.69307 20 2PZ 0.71270 21 3S 0.63812 22 3PX 0.34626 23 3PY 0.28702 24 3PZ 0.34793 25 4XX 0.00420 26 4YY -0.00286 27 4ZZ 0.00548 28 4XY 0.00818 29 4XZ 0.00669 30 4YZ 0.00601 31 3 H 1S 0.52739 32 2S 0.33610 33 4 H 1S 0.52737 34 2S 0.33611 35 5 H 1S 0.52742 36 2S 0.33607 37 6 C 1S 1.99195 38 2S 0.67838 39 2PX 0.69951 40 2PY 0.71168 41 2PZ 0.70677 42 3S 0.63815 43 3PX 0.30697 44 3PY 0.34482 45 3PZ 0.32946 46 4XX 0.00056 47 4YY 0.00677 48 4ZZ 0.00541 49 4XY 0.00669 50 4XZ 0.00561 51 4YZ 0.00267 52 7 H 1S 0.52738 53 2S 0.33610 54 8 H 1S 0.52740 55 2S 0.33610 56 9 H 1S 0.52739 57 2S 0.33609 58 10 C 1S 1.99195 59 2S 0.67839 60 2PX 0.71229 61 2PY 0.71127 62 2PZ 0.69442 63 3S 0.63812 64 3PX 0.34656 65 3PY 0.34351 66 3PZ 0.29111 67 4XX 0.00414 68 4YY 0.00678 69 4ZZ -0.00257 70 4XY 0.00474 71 4XZ 0.01034 72 4YZ 0.00428 73 11 H 1S 0.52739 74 2S 0.33611 75 12 H 1S 0.52741 76 2S 0.33610 77 13 H 1S 0.52740 78 2S 0.33610 79 14 C 1S 1.99195 80 2S 0.67838 81 2PX 0.69991 82 2PY 0.70793 83 2PZ 0.71011 84 3S 0.63816 85 3PX 0.30850 86 3PY 0.33294 87 3PZ 0.33981 88 4XX 0.00092 89 4YY 0.00672 90 4ZZ 0.00571 91 4XY 0.00413 92 4XZ 0.00785 93 4YZ 0.00238 94 15 H 1S 0.52740 95 2S 0.33610 96 16 H 1S 0.52737 97 2S 0.33610 98 17 H 1S 0.52741 99 2S 0.33610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674725 0.393161 -0.029251 -0.029265 -0.029153 0.393153 2 C 0.393161 5.140684 0.366676 0.366710 0.366641 -0.062189 3 H -0.029251 0.366676 0.584435 -0.030939 -0.030911 -0.004845 4 H -0.029265 0.366710 -0.030939 0.584417 -0.030907 0.005763 5 H -0.029153 0.366641 -0.030911 -0.030907 0.584322 -0.004883 6 C 0.393153 -0.062189 -0.004845 0.005763 -0.004883 5.140713 7 H -0.029283 -0.004921 -0.000160 -0.000055 0.004125 0.366699 8 H -0.029160 0.005759 -0.000057 -0.000197 -0.000057 0.366648 9 H -0.029224 -0.004799 0.004068 -0.000060 -0.000161 0.366678 10 C 0.393138 -0.062230 0.005767 -0.004829 -0.004908 -0.062246 11 H -0.029231 -0.004988 -0.000053 -0.000158 0.004152 -0.004727 12 H -0.029244 -0.004740 -0.000062 0.004042 -0.000163 0.005768 13 H -0.029217 0.005764 -0.000197 -0.000058 -0.000057 -0.005009 14 C 0.393120 -0.062196 -0.004868 -0.004855 0.005761 -0.062168 15 H -0.029212 -0.004883 0.004107 -0.000161 -0.000056 -0.004850 16 H -0.029283 0.005762 -0.000058 -0.000058 -0.000197 -0.004862 17 H -0.029171 -0.004842 -0.000161 0.004086 -0.000058 0.005759 7 8 9 10 11 12 1 C -0.029283 -0.029160 -0.029224 0.393138 -0.029231 -0.029244 2 C -0.004921 0.005759 -0.004799 -0.062230 -0.004988 -0.004740 3 H -0.000160 -0.000057 0.004068 0.005767 -0.000053 -0.000062 4 H -0.000055 -0.000197 -0.000060 -0.004829 -0.000158 0.004042 5 H 0.004125 -0.000057 -0.000161 -0.004908 0.004152 -0.000163 6 C 0.366699 0.366648 0.366678 -0.062246 -0.004727 0.005768 7 H 0.584452 -0.030926 -0.030923 -0.004779 0.004020 -0.000060 8 H -0.030926 0.584354 -0.030910 -0.004964 -0.000162 -0.000054 9 H -0.030923 -0.030910 0.584375 0.005765 -0.000062 -0.000197 10 C -0.004779 -0.004964 0.005765 5.140792 0.366682 0.366660 11 H 0.004020 -0.000162 -0.000062 0.366682 0.584424 -0.030916 12 H -0.000060 -0.000054 -0.000197 0.366660 -0.030916 0.584416 13 H -0.000160 0.004181 -0.000052 0.366668 -0.030929 -0.030902 14 C 0.005765 -0.004814 -0.004904 -0.062222 0.005765 -0.005001 15 H -0.000058 -0.000162 0.004103 0.005764 -0.000197 -0.000053 16 H -0.000057 0.004075 -0.000159 -0.004801 -0.000059 -0.000159 17 H -0.000197 -0.000059 -0.000055 -0.004934 -0.000056 0.004168 13 14 15 16 17 1 C -0.029217 0.393120 -0.029212 -0.029283 -0.029171 2 C 0.005764 -0.062196 -0.004883 0.005762 -0.004842 3 H -0.000197 -0.004868 0.004107 -0.000058 -0.000161 4 H -0.000058 -0.004855 -0.000161 -0.000058 0.004086 5 H -0.000057 0.005761 -0.000056 -0.000197 -0.000058 6 C -0.005009 -0.062168 -0.004850 -0.004862 0.005759 7 H -0.000160 0.005765 -0.000058 -0.000057 -0.000197 8 H 0.004181 -0.004814 -0.000162 0.004075 -0.000059 9 H -0.000052 -0.004904 0.004103 -0.000159 -0.000055 10 C 0.366668 -0.062222 0.005764 -0.004801 -0.004934 11 H -0.030929 0.005765 -0.000197 -0.000059 -0.000056 12 H -0.030902 -0.005001 -0.000053 -0.000159 0.004168 13 H 0.584400 -0.004738 -0.000062 0.004031 -0.000162 14 C -0.004738 5.140726 0.366658 0.366724 0.366643 15 H -0.000062 0.366658 0.584385 -0.030916 -0.030911 16 H 0.004031 0.366724 -0.030916 0.584421 -0.030936 17 H -0.000162 0.366643 -0.030911 -0.030936 0.584394 Mulliken atomic charges: 1 1 C 0.103395 2 C -0.435369 3 H 0.136511 4 H 0.136520 5 H 0.136510 6 C -0.435402 7 H 0.136518 8 H 0.136504 9 H 0.136517 10 C -0.435323 11 H 0.136494 12 H 0.136496 13 H 0.136497 14 C -0.435393 15 H 0.136504 16 H 0.136531 17 H 0.136492 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103395 2 C -0.025828 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.025864 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.025837 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.025866 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 487.0635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0491 YY= -35.0491 ZZ= -35.0508 XY= 0.0002 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= 0.0006 ZZ= -0.0011 XY= 0.0002 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1048 YYY= -2.6042 ZZZ= 2.1182 XYY= -0.9877 XXY= 1.4016 XXZ= -1.8197 XZZ= 0.8829 YZZ= 1.2028 YYZ= -0.2961 XYZ= 0.2390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.3646 YYYY= -224.5722 ZZZZ= -224.8241 XXXY= -0.4864 XXXZ= -0.4457 YYYX= 0.3376 YYYZ= 0.0431 ZZZX= 0.1663 ZZZY= 0.6842 XXYY= -75.3205 XXZZ= -74.9987 YYZZ= -75.7394 XXYZ= -0.7298 YYXZ= 0.2819 ZZXY= 0.1507 N-N= 1.976647814537D+02 E-N=-8.514699992973D+02 KE= 1.957295057905D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19236 15.89205 2 (A)--O -10.16765 15.88319 3 (A)--O -10.16764 15.88320 4 (A)--O -10.16764 15.88239 5 (A)--O -10.16762 15.88105 6 (A)--O -0.81216 1.31155 7 (A)--O -0.67746 1.32010 8 (A)--O -0.67745 1.32015 9 (A)--O -0.67742 1.32019 10 (A)--O -0.52749 1.33725 11 (A)--O -0.44120 0.94620 12 (A)--O -0.44117 0.94621 13 (A)--O -0.44116 0.94625 14 (A)--O -0.39455 0.96308 15 (A)--O -0.39450 0.96314 16 (A)--O -0.35855 1.06423 17 (A)--O -0.35854 1.06426 18 (A)--O -0.35853 1.06425 19 (A)--O -0.31477 1.29198 20 (A)--O -0.31475 1.29198 21 (A)--O -0.31471 1.29206 22 (A)--V 0.07583 0.85877 23 (A)--V 0.13962 0.94379 24 (A)--V 0.13964 0.94372 25 (A)--V 0.13968 0.94389 26 (A)--V 0.16456 1.09812 27 (A)--V 0.16458 1.09813 28 (A)--V 0.16461 1.09822 29 (A)--V 0.17948 0.89248 30 (A)--V 0.17950 0.89246 31 (A)--V 0.21856 1.68560 32 (A)--V 0.22623 1.04108 33 (A)--V 0.22625 1.04122 34 (A)--V 0.22626 1.04113 35 (A)--V 0.25180 1.29088 36 (A)--V 0.25183 1.29074 37 (A)--V 0.25185 1.29080 38 (A)--V 0.51376 1.86299 39 (A)--V 0.51381 1.86660 40 (A)--V 0.51385 1.86843 41 (A)--V 0.51603 1.62995 42 (A)--V 0.51610 1.63354 43 (A)--V 0.62114 3.01016 44 (A)--V 0.65798 1.82681 45 (A)--V 0.65800 1.82691 46 (A)--V 0.65803 1.82694 47 (A)--V 0.74499 2.60752 48 (A)--V 0.74504 2.60770 49 (A)--V 0.74506 2.60758 50 (A)--V 0.87031 2.63597 51 (A)--V 0.87033 2.63605 52 (A)--V 0.87034 2.63611 53 (A)--V 0.90480 1.90966 54 (A)--V 0.90499 1.90550 55 (A)--V 0.90511 1.90676 56 (A)--V 0.90984 2.55586 57 (A)--V 0.92854 2.64356 58 (A)--V 0.92858 2.64360 59 (A)--V 0.92859 2.64364 60 (A)--V 0.95320 2.59298 61 (A)--V 0.95323 2.59283 62 (A)--V 0.95420 2.06736 63 (A)--V 0.99248 2.71217 64 (A)--V 0.99251 2.71210 65 (A)--V 0.99254 2.71199 66 (A)--V 1.40592 2.57630 67 (A)--V 1.40598 2.57639 68 (A)--V 1.48679 2.49535 69 (A)--V 1.48696 2.49556 70 (A)--V 1.48718 2.49579 71 (A)--V 1.70063 2.75806 72 (A)--V 1.73279 2.90360 73 (A)--V 1.73283 2.90365 74 (A)--V 1.73284 2.90366 75 (A)--V 1.86835 3.34193 76 (A)--V 1.86837 3.34187 77 (A)--V 1.86846 3.34203 78 (A)--V 2.08692 3.34249 79 (A)--V 2.08711 3.34288 80 (A)--V 2.10928 3.29618 81 (A)--V 2.10944 3.29660 82 (A)--V 2.10952 3.29683 83 (A)--V 2.24339 3.91191 84 (A)--V 2.24904 3.59839 85 (A)--V 2.24912 3.59834 86 (A)--V 2.24916 3.59838 87 (A)--V 2.27009 3.62225 88 (A)--V 2.27010 3.62226 89 (A)--V 2.27011 3.62226 90 (A)--V 2.58938 3.92958 91 (A)--V 2.58951 3.92974 92 (A)--V 2.71309 4.30138 93 (A)--V 2.71315 4.30155 94 (A)--V 2.71324 4.30163 95 (A)--V 4.16072 10.15578 96 (A)--V 4.31179 10.30866 97 (A)--V 4.31182 10.30861 98 (A)--V 4.31184 10.30865 99 (A)--V 4.66440 10.63523 Total kinetic energy from orbitals= 1.957295057905D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042743 -0.000004924 0.000045018 2 6 -0.000024726 0.000073173 0.000093473 3 1 0.000005661 0.000003539 0.000004228 4 1 0.000035029 -0.000004508 -0.000013718 5 1 -0.000006310 -0.000053636 -0.000024311 6 6 0.000047425 0.000000113 -0.000064845 7 1 -0.000040649 -0.000008983 -0.000029863 8 1 -0.000005054 0.000034196 0.000074751 9 1 0.000036293 -0.000000721 -0.000009875 10 6 0.000000282 -0.000028215 -0.000058500 11 1 -0.000011594 0.000034707 -0.000042236 12 1 0.000019249 -0.000047526 -0.000000036 13 1 0.000006453 -0.000001278 0.000098270 14 6 -0.000041581 -0.000021745 -0.000056445 15 1 -0.000012034 0.000030251 -0.000008921 16 1 0.000005266 0.000021275 -0.000017378 17 1 0.000029033 -0.000025716 0.000010389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098270 RMS 0.000036904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072027 RMS 0.000026649 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00232 0.00232 0.00233 0.00233 0.04731 Eigenvalues --- 0.04738 0.04738 0.05401 0.05402 0.05403 Eigenvalues --- 0.05403 0.05403 0.05405 0.05405 0.05406 Eigenvalues --- 0.14384 0.14387 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28487 Eigenvalues --- 0.28489 0.28492 0.28495 0.34000 0.34001 Eigenvalues --- 0.34002 0.34002 0.34002 0.34003 0.34003 Eigenvalues --- 0.34003 0.34005 0.34005 0.34005 0.34009 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.11004667D-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00679012 RMS(Int)= 0.00003897 Iteration 2 RMS(Cart)= 0.00004051 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91068 0.00001 0.00000 0.00003 0.00003 2.91072 R2 2.91082 0.00002 0.00000 0.00008 0.00008 2.91090 R3 2.91075 0.00004 0.00000 0.00012 0.00012 2.91087 R4 2.91086 -0.00005 0.00000 -0.00018 -0.00018 2.91068 R5 2.07327 0.00001 0.00000 0.00002 0.00002 2.07329 R6 2.07329 0.00001 0.00000 0.00002 0.00002 2.07331 R7 2.07315 0.00004 0.00000 0.00011 0.00011 2.07327 R8 2.07327 0.00002 0.00000 0.00006 0.00006 2.07332 R9 2.07327 0.00000 0.00000 0.00000 0.00000 2.07327 R10 2.07322 0.00001 0.00000 0.00003 0.00003 2.07325 R11 2.07324 0.00001 0.00000 0.00004 0.00004 2.07329 R12 2.07322 0.00003 0.00000 0.00009 0.00009 2.07331 R13 2.07325 -0.00001 0.00000 -0.00003 -0.00003 2.07323 R14 2.07325 0.00002 0.00000 0.00007 0.00007 2.07332 R15 2.07331 0.00000 0.00000 0.00000 0.00000 2.07330 R16 2.07321 0.00003 0.00000 0.00008 0.00008 2.07329 A1 1.91081 0.00001 0.00000 0.00002 0.00002 1.91082 A2 1.91055 -0.00002 0.00000 -0.00002 -0.00002 1.91053 A3 1.91077 0.00001 0.00000 0.00001 0.00001 1.91078 A4 1.91030 0.00001 0.00000 0.00012 0.00012 1.91043 A5 1.91093 -0.00003 0.00000 -0.00035 -0.00035 1.91059 A6 1.91043 0.00002 0.00000 0.00022 0.00022 1.91065 A7 1.94010 0.00000 0.00000 0.00009 0.00009 1.94019 A8 1.94028 0.00005 0.00000 0.00028 0.00028 1.94055 A9 1.94022 -0.00004 0.00000 -0.00026 -0.00026 1.93996 A10 1.88002 -0.00002 0.00000 -0.00006 -0.00006 1.87996 A11 1.88017 0.00002 0.00000 0.00019 0.00019 1.88035 A12 1.88031 -0.00002 0.00000 -0.00024 -0.00024 1.88007 A13 1.93977 0.00006 0.00000 0.00047 0.00047 1.94024 A14 1.94029 -0.00007 0.00000 -0.00051 -0.00051 1.93978 A15 1.94055 -0.00001 0.00000 -0.00012 -0.00012 1.94044 A16 1.88001 0.00002 0.00000 0.00019 0.00019 1.88020 A17 1.88020 -0.00001 0.00000 0.00004 0.00004 1.88025 A18 1.88025 0.00002 0.00000 -0.00006 -0.00006 1.88019 A19 1.94040 -0.00006 0.00000 -0.00030 -0.00030 1.94010 A20 1.93989 0.00004 0.00000 0.00023 0.00023 1.94012 A21 1.94019 0.00001 0.00000 0.00005 0.00005 1.94023 A22 1.88022 0.00001 0.00000 0.00004 0.00004 1.88026 A23 1.88011 0.00003 0.00000 0.00031 0.00031 1.88042 A24 1.88028 -0.00004 0.00000 -0.00032 -0.00032 1.87996 A25 1.94019 0.00001 0.00000 0.00002 0.00002 1.94021 A26 1.94032 -0.00001 0.00000 -0.00012 -0.00012 1.94020 A27 1.94017 -0.00002 0.00000 -0.00007 -0.00007 1.94010 A28 1.88028 -0.00001 0.00000 -0.00023 -0.00023 1.88005 A29 1.88015 0.00002 0.00000 0.00018 0.00018 1.88033 A30 1.87998 0.00003 0.00000 0.00023 0.00023 1.88020 D1 1.04778 -0.00002 0.00000 -0.00219 -0.00219 1.04559 D2 -3.14121 -0.00001 0.00000 -0.00202 -0.00202 3.13996 D3 -1.04657 -0.00003 0.00000 -0.00231 -0.00231 -1.04888 D4 -3.14136 -0.00001 0.00000 -0.00204 -0.00204 3.13978 D5 -1.04716 0.00000 0.00000 -0.00187 -0.00187 -1.04903 D6 1.04748 -0.00001 0.00000 -0.00216 -0.00216 1.04532 D7 -1.04718 0.00001 0.00000 -0.00178 -0.00178 -1.04896 D8 1.04702 0.00002 0.00000 -0.00161 -0.00161 1.04541 D9 -3.14152 0.00000 0.00000 -0.00190 -0.00190 3.13976 D10 1.04196 0.00003 0.00000 0.01243 0.01243 1.05439 D11 3.13593 0.00004 0.00000 0.01264 0.01264 -3.13462 D12 -1.05244 0.00001 0.00000 0.01214 0.01214 -1.04030 D13 -1.05224 0.00004 0.00000 0.01237 0.01237 -1.03987 D14 1.04173 0.00005 0.00000 0.01258 0.01258 1.05431 D15 3.13654 0.00002 0.00000 0.01208 0.01208 -3.13456 D16 3.13681 0.00002 0.00000 0.01224 0.01224 -3.13414 D17 -1.05240 0.00004 0.00000 0.01245 0.01245 -1.03995 D18 1.04241 0.00001 0.00000 0.01195 0.01195 1.05436 D19 -1.03499 -0.00003 0.00000 -0.01463 -0.01463 -1.04962 D20 1.05941 -0.00003 0.00000 -0.01462 -0.01462 1.04478 D21 -3.12945 -0.00004 0.00000 -0.01485 -0.01485 3.13889 D22 1.05937 -0.00002 0.00000 -0.01455 -0.01455 1.04482 D23 -3.12942 -0.00002 0.00000 -0.01454 -0.01454 3.13922 D24 -1.03509 -0.00003 0.00000 -0.01477 -0.01477 -1.04986 D25 -3.12938 -0.00004 0.00000 -0.01477 -0.01477 3.13904 D26 -1.03498 -0.00004 0.00000 -0.01476 -0.01476 -1.04974 D27 1.05935 -0.00005 0.00000 -0.01498 -0.01498 1.04436 D28 1.04532 0.00001 0.00000 0.00056 0.00056 1.04588 D29 3.13994 -0.00001 0.00000 0.00021 0.00021 3.14014 D30 -1.04902 0.00000 0.00000 0.00036 0.00036 -1.04866 D31 -1.04955 0.00001 0.00000 0.00075 0.00075 -1.04881 D32 1.04506 0.00000 0.00000 0.00039 0.00039 1.04545 D33 3.13928 0.00000 0.00000 0.00055 0.00055 3.13983 D34 3.13958 0.00001 0.00000 0.00067 0.00067 3.14025 D35 -1.04899 -0.00001 0.00000 0.00032 0.00032 -1.04867 D36 1.04523 0.00000 0.00000 0.00048 0.00048 1.04571 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.024126 0.001800 NO RMS Displacement 0.006790 0.001200 NO Predicted change in Energy=-4.068667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000109 0.000065 0.000056 2 6 0 1.540393 0.000508 0.000648 3 1 0 1.936216 1.023753 -0.000697 4 1 0 1.936694 -0.509557 0.887503 5 1 0 1.936760 -0.512342 -0.884542 6 6 0 -0.513355 0.726196 -1.257664 7 1 0 -0.168731 0.226908 -2.171829 8 1 0 -1.609996 0.747950 -1.282029 9 1 0 -0.157868 1.763644 -1.289282 10 6 0 -0.512777 -1.452407 -0.000645 11 1 0 -0.163938 -1.995157 -0.888024 12 1 0 -0.160578 -1.997219 0.884152 13 1 0 -1.609385 -1.485306 0.001690 14 6 0 -0.514220 0.725593 1.257631 15 1 0 -0.163251 1.764686 1.286894 16 1 0 -1.610904 0.742689 1.284423 17 1 0 -0.165414 0.229160 2.171742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540284 0.000000 3 H 2.190080 1.097136 0.000000 4 H 2.190351 1.097147 1.771988 0.000000 5 H 2.189907 1.097125 1.772222 1.772047 0.000000 6 C 1.540380 2.515523 2.769279 3.483040 2.770606 7 H 2.190216 2.773448 3.127231 3.786120 2.576177 8 H 2.189865 3.482654 3.780674 4.343639 3.784944 9 H 2.190334 2.767067 2.567700 3.780613 3.119518 10 C 1.540366 2.515248 3.482663 2.770863 2.768615 11 H 2.190093 2.770769 3.783096 3.126045 2.571320 12 H 2.190112 2.768537 3.782298 2.571322 3.119610 13 H 2.190159 3.482635 4.343578 3.783044 3.782487 14 C 1.540267 2.515390 2.770727 2.769399 3.482627 15 H 2.190097 2.769324 2.571893 3.121132 3.782861 16 H 2.190081 3.482755 3.783199 3.783004 4.343435 17 H 2.190001 2.770507 3.125335 2.571737 3.782834 6 7 8 9 10 6 C 0.000000 7 H 1.097156 0.000000 8 H 1.097127 1.772138 0.000000 9 H 1.097119 1.772164 1.772107 0.000000 10 C 2.515235 2.766316 2.772617 3.482748 0.000000 11 H 2.768481 2.566272 3.125853 3.780163 1.097136 12 H 3.482645 3.779659 3.785380 4.343722 1.097146 13 H 2.770919 3.119510 2.575920 3.785391 1.097104 14 C 2.515295 3.482706 2.766062 2.773320 2.515342 15 H 2.770525 3.785175 3.118684 2.576182 3.482759 16 H 2.768951 3.780419 2.566458 3.126919 2.770511 17 H 3.482662 4.343573 3.779484 3.785946 2.769042 11 12 13 14 15 11 H 0.000000 12 H 1.772180 0.000000 13 H 1.772246 1.771958 0.000000 14 C 3.482673 2.770967 2.768546 0.000000 15 H 4.343580 3.783403 3.782261 1.097155 0.000000 16 H 3.782729 3.125822 2.570869 1.097144 1.772056 17 H 3.782824 2.571901 3.119867 1.097138 1.772231 16 17 16 H 0.000000 17 H 1.772143 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000054 0.000104 -0.000080 2 6 0 1.344839 0.177233 -0.729912 3 1 0 1.229008 0.794466 -1.629531 4 1 0 2.085472 0.664692 -0.083708 5 1 0 1.757659 -0.790905 -1.039704 6 6 0 -1.009143 -0.684089 -0.941448 7 1 0 -0.652994 -1.674333 -1.251813 8 1 0 -1.980987 -0.817488 -0.450112 9 1 0 -1.172217 -0.088362 -1.848192 10 6 0 0.206750 -0.872577 1.252290 11 1 0 0.591142 -1.864697 0.984621 12 1 0 0.924155 -0.411315 1.942434 13 1 0 -0.735474 -1.014668 1.796036 14 6 0 -0.542457 1.379390 0.419055 15 1 0 -0.698909 2.025476 -0.453782 16 1 0 -1.502738 1.285355 0.941302 17 1 0 0.155626 1.891408 1.093021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4104355 4.4100939 4.4097479 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6633327208 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -197.772968159 A.U. after 13 cycles Convg = 0.6786D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006058 0.000014624 0.000054143 2 6 0.000058842 0.000003509 -0.000033012 3 1 -0.000054386 -0.000008849 -0.000015193 4 1 -0.000036726 -0.000008654 0.000016631 5 1 0.000021537 -0.000010252 -0.000001730 6 6 -0.000002245 0.000000990 -0.000034943 7 1 0.000005803 0.000021792 0.000013476 8 1 0.000003372 -0.000019633 -0.000020943 9 1 -0.000000171 0.000007891 0.000004815 10 6 0.000015854 0.000048252 -0.000003060 11 1 -0.000021285 -0.000002263 0.000010455 12 1 -0.000007720 -0.000021305 0.000024464 13 1 -0.000052564 -0.000018400 -0.000012208 14 6 -0.000075775 0.000078673 0.000014270 15 1 0.000070802 -0.000048652 -0.000014119 16 1 0.000034371 -0.000046369 -0.000011408 17 1 0.000034233 0.000008644 0.000008359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078673 RMS 0.000030722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075161 RMS 0.000023889 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 Trust test=-4.74D+00 RLast= 5.79D-02 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.94057. Iteration 1 RMS(Cart)= 0.00638684 RMS(Int)= 0.00003448 Iteration 2 RMS(Cart)= 0.00003584 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91072 -0.00001 -0.00003 0.00000 -0.00003 2.91068 R2 2.91090 0.00003 -0.00008 0.00000 -0.00008 2.91082 R3 2.91087 0.00002 -0.00012 0.00000 -0.00012 2.91075 R4 2.91068 -0.00003 0.00017 0.00000 0.00017 2.91085 R5 2.07329 -0.00002 -0.00002 0.00000 -0.00002 2.07327 R6 2.07331 0.00000 -0.00002 0.00000 -0.00002 2.07329 R7 2.07327 0.00001 -0.00011 0.00000 -0.00011 2.07316 R8 2.07332 -0.00002 -0.00005 0.00000 -0.00005 2.07327 R9 2.07327 0.00000 0.00000 0.00000 0.00000 2.07327 R10 2.07325 0.00001 -0.00003 0.00000 -0.00003 2.07323 R11 2.07329 -0.00001 -0.00004 0.00000 -0.00004 2.07325 R12 2.07331 0.00003 -0.00008 0.00000 -0.00008 2.07322 R13 2.07323 0.00005 0.00003 0.00000 0.00003 2.07325 R14 2.07332 -0.00003 -0.00006 0.00000 -0.00006 2.07326 R15 2.07330 -0.00003 0.00000 0.00000 0.00000 2.07331 R16 2.07329 0.00002 -0.00007 0.00000 -0.00007 2.07322 A1 1.91082 -0.00001 -0.00001 0.00000 -0.00001 1.91081 A2 1.91053 0.00003 0.00002 0.00000 0.00002 1.91055 A3 1.91078 -0.00003 -0.00001 0.00000 -0.00001 1.91077 A4 1.91043 -0.00002 -0.00012 0.00000 -0.00012 1.91031 A5 1.91059 0.00003 0.00033 0.00000 0.00033 1.91091 A6 1.91065 0.00000 -0.00021 0.00000 -0.00021 1.91045 A7 1.94019 -0.00008 -0.00008 0.00000 -0.00008 1.94010 A8 1.94055 -0.00005 -0.00026 0.00000 -0.00026 1.94029 A9 1.93996 0.00006 0.00025 0.00000 0.00025 1.94020 A10 1.87996 0.00005 0.00006 0.00000 0.00006 1.88002 A11 1.88035 0.00001 -0.00017 0.00000 -0.00017 1.88018 A12 1.88007 0.00001 0.00022 0.00000 0.00022 1.88029 A13 1.94024 0.00000 -0.00044 0.00000 -0.00044 1.93980 A14 1.93978 0.00001 0.00048 0.00000 0.00048 1.94026 A15 1.94044 -0.00001 0.00011 0.00000 0.00011 1.94055 A16 1.88020 -0.00001 -0.00018 0.00000 -0.00018 1.88002 A17 1.88025 0.00000 -0.00004 0.00000 -0.00004 1.88021 A18 1.88019 0.00000 0.00006 0.00000 0.00006 1.88025 A19 1.94010 0.00000 0.00028 0.00000 0.00028 1.94039 A20 1.94012 0.00001 -0.00021 0.00000 -0.00021 1.93991 A21 1.94023 0.00003 -0.00004 0.00000 -0.00004 1.94019 A22 1.88026 -0.00001 -0.00004 0.00000 -0.00004 1.88022 A23 1.88042 -0.00002 -0.00029 0.00000 -0.00029 1.88013 A24 1.87996 -0.00002 0.00030 0.00000 0.00030 1.88026 A25 1.94021 -0.00006 -0.00002 0.00000 -0.00002 1.94019 A26 1.94020 -0.00003 0.00011 0.00000 0.00011 1.94031 A27 1.94010 0.00000 0.00007 0.00000 0.00007 1.94016 A28 1.88005 0.00007 0.00021 0.00000 0.00021 1.88026 A29 1.88033 0.00000 -0.00017 0.00000 -0.00017 1.88016 A30 1.88020 0.00002 -0.00021 0.00000 -0.00021 1.87999 D1 1.04559 0.00001 0.00206 0.00000 0.00206 1.04765 D2 3.13996 -0.00001 0.00190 0.00000 0.00190 -3.14133 D3 -1.04888 0.00000 0.00217 0.00000 0.00217 -1.04671 D4 3.13978 0.00000 0.00192 0.00000 0.00192 -3.14148 D5 -1.04903 -0.00002 0.00176 0.00000 0.00176 -1.04727 D6 1.04532 0.00000 0.00204 0.00000 0.00204 1.04735 D7 -1.04896 0.00000 0.00168 0.00000 0.00168 -1.04728 D8 1.04541 -0.00002 0.00151 0.00000 0.00151 1.04693 D9 3.13976 0.00000 0.00179 0.00000 0.00179 3.14155 D10 1.05439 0.00000 -0.01169 0.00000 -0.01169 1.04270 D11 -3.13462 0.00000 -0.01189 0.00000 -0.01189 3.13668 D12 -1.04030 0.00001 -0.01142 0.00000 -0.01142 -1.05172 D13 -1.03987 -0.00002 -0.01163 0.00000 -0.01163 -1.05151 D14 1.05431 -0.00002 -0.01183 0.00000 -0.01183 1.04248 D15 -3.13456 -0.00002 -0.01136 0.00000 -0.01136 3.13726 D16 -3.13414 -0.00003 -0.01151 0.00000 -0.01151 3.13754 D17 -1.03995 -0.00003 -0.01171 0.00000 -0.01171 -1.05166 D18 1.05436 -0.00002 -0.01124 0.00000 -0.01124 1.04312 D19 -1.04962 -0.00001 0.01376 0.00000 0.01376 -1.03586 D20 1.04478 -0.00001 0.01376 0.00000 0.01376 1.05854 D21 3.13889 0.00000 0.01396 0.00000 0.01396 -3.13033 D22 1.04482 -0.00001 0.01368 0.00000 0.01368 1.05850 D23 3.13922 -0.00001 0.01368 0.00000 0.01368 -3.13029 D24 -1.04986 0.00000 0.01389 0.00000 0.01389 -1.03597 D25 3.13904 0.00001 0.01389 0.00000 0.01389 -3.13026 D26 -1.04974 0.00002 0.01388 0.00000 0.01388 -1.03586 D27 1.04436 0.00002 0.01409 0.00000 0.01409 1.05846 D28 1.04588 -0.00003 -0.00053 0.00000 -0.00053 1.04536 D29 3.14014 0.00000 -0.00019 0.00000 -0.00019 3.13995 D30 -1.04866 0.00000 -0.00034 0.00000 -0.00034 -1.04900 D31 -1.04881 -0.00002 -0.00070 0.00000 -0.00070 -1.04951 D32 1.04545 0.00002 -0.00037 0.00000 -0.00037 1.04508 D33 3.13983 0.00002 -0.00052 0.00000 -0.00052 3.13932 D34 3.14025 -0.00001 -0.00063 0.00000 -0.00063 3.13962 D35 -1.04867 0.00002 -0.00030 0.00000 -0.00030 -1.04897 D36 1.04571 0.00002 -0.00045 0.00000 -0.00045 1.04526 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.022693 0.001800 NO RMS Displacement 0.006387 0.001200 NO Predicted change in Energy=-2.195405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000091 0.000182 0.000013 2 6 0 1.540358 -0.000398 -0.001482 3 1 0 1.936770 1.022608 -0.001493 4 1 0 1.937251 -0.512253 0.884065 5 1 0 1.935415 -0.511717 -0.888073 6 6 0 -0.514560 0.726348 -1.257152 7 1 0 -0.161502 0.233193 -2.171394 8 1 0 -1.611222 0.738562 -1.286584 9 1 0 -0.168004 1.766938 -1.283736 10 6 0 -0.513769 -1.451881 0.000144 11 1 0 -0.155189 -1.999253 -0.880461 12 1 0 -0.172158 -1.992562 0.891547 13 1 0 -1.610366 -1.483999 -0.010319 14 6 0 -0.512065 0.725904 1.258472 15 1 0 -0.159921 1.764565 1.287662 16 1 0 -1.608697 0.743964 1.286773 17 1 0 -0.162677 0.228962 2.172039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540268 0.000000 3 H 2.189997 1.097126 0.000000 4 H 2.190143 1.097139 1.772008 0.000000 5 H 2.190027 1.097070 1.772055 1.772139 0.000000 6 C 1.540340 2.515463 2.770103 3.482861 2.769729 7 H 2.189844 2.767564 3.119999 3.781043 2.568826 8 H 2.190175 3.482816 3.784229 4.343722 3.781620 9 H 2.190365 2.772391 2.574539 3.784993 3.126210 10 C 1.540304 2.515202 3.482562 2.769786 2.769719 11 H 2.190225 2.764580 3.778958 3.114968 2.565823 12 H 2.189870 2.774694 3.786338 2.577010 3.130785 13 H 2.190085 3.482558 4.343424 3.785473 3.779994 14 C 1.540355 2.515440 2.769899 2.769903 3.482746 15 H 2.190135 2.769103 2.570707 3.121685 3.782289 16 H 2.190242 3.482847 3.782540 3.783385 4.343664 17 H 2.190098 2.770762 3.124387 2.572542 3.783501 6 7 8 9 10 6 C 0.000000 7 H 1.097128 0.000000 8 H 1.097125 1.771998 0.000000 9 H 1.097104 1.772104 1.772130 0.000000 10 C 2.515049 2.771127 2.767330 3.482628 0.000000 11 H 2.774877 2.578831 3.127396 3.787743 1.097115 12 H 3.482329 3.786253 3.778121 4.343469 1.097102 13 H 2.764239 3.117403 2.562934 3.777644 1.097118 14 C 2.515625 3.482763 2.772295 2.768565 2.515181 15 H 2.771234 3.782878 3.128210 2.571412 3.482590 16 H 2.769296 3.783408 2.573363 3.119229 2.770562 17 H 3.482896 4.343435 3.784184 3.782563 2.768686 11 12 13 14 15 11 H 0.000000 12 H 1.772102 0.000000 13 H 1.772054 1.772129 0.000000 14 C 3.482654 2.764096 2.774845 0.000000 15 H 4.343628 3.777970 3.787045 1.097121 0.000000 16 H 3.786137 3.115835 2.578036 1.097146 1.772168 17 H 3.779253 2.564161 3.129333 1.097099 1.772062 16 17 16 H 0.000000 17 H 1.771975 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000049 0.000070 -0.000186 2 6 0 -0.289535 1.509607 -0.099784 3 1 0 -0.469877 1.810526 -1.139308 4 1 0 -1.176550 1.782409 0.485449 5 1 0 0.554349 2.100501 0.277398 6 6 0 1.250031 -0.339356 -0.833695 7 1 0 2.126980 0.213823 -0.475027 8 1 0 1.484709 -1.409642 -0.778051 9 1 0 1.103247 -0.083996 -1.890522 10 6 0 0.246595 -0.379249 1.472167 11 1 0 1.095241 0.177906 1.888147 12 1 0 -0.632722 -0.159207 2.090241 13 1 0 0.467306 -1.449104 1.573963 14 6 0 -1.207064 -0.791036 -0.538666 15 1 0 -1.409172 -0.540105 -1.587408 16 1 0 -1.029373 -1.872216 -0.482052 17 1 0 -2.114003 -0.571117 0.038155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4106644 4.4102585 4.4094704 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6646915816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 Initial guess read from the read-write file: 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -197.772981924 A.U. after 12 cycles Convg = 0.8244D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062604 -0.000039545 0.000032674 2 6 0.000004372 0.000086955 0.000076749 3 1 -0.000003994 0.000007293 0.000024050 4 1 0.000023434 -0.000006978 -0.000011724 5 1 -0.000013880 -0.000046050 -0.000020189 6 6 0.000050872 0.000000338 -0.000074110 7 1 -0.000045401 -0.000008017 -0.000026778 8 1 -0.000005048 0.000036869 0.000067774 9 1 0.000036196 0.000001301 -0.000004974 10 6 0.000020760 -0.000001040 -0.000044240 11 1 -0.000017077 0.000025747 -0.000042526 12 1 0.000016397 -0.000058901 0.000003570 13 1 -0.000001186 -0.000004997 0.000090702 14 6 -0.000041196 0.000003980 -0.000044512 15 1 -0.000001532 0.000019968 -0.000014035 16 1 0.000007659 0.000003941 -0.000023232 17 1 0.000032227 -0.000020863 0.000010800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090702 RMS 0.000035978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061484 RMS 0.000025989 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 1 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.98642. Iteration 1 RMS(Cart)= 0.00039804 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91068 0.00001 0.00000 0.00000 0.00000 2.91068 R2 2.91082 0.00003 0.00000 0.00000 0.00000 2.91082 R3 2.91075 0.00003 -0.00001 0.00000 -0.00001 2.91075 R4 2.91085 -0.00005 0.00001 0.00000 0.00001 2.91086 R5 2.07327 0.00001 0.00000 0.00000 0.00000 2.07327 R6 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R7 2.07316 0.00003 -0.00001 0.00000 -0.00001 2.07315 R8 2.07327 0.00001 0.00000 0.00000 0.00000 2.07327 R9 2.07327 0.00000 0.00000 0.00000 0.00000 2.07327 R10 2.07323 0.00001 0.00000 0.00000 0.00000 2.07322 R11 2.07325 0.00002 0.00000 0.00000 0.00000 2.07324 R12 2.07322 0.00004 -0.00001 0.00000 -0.00001 2.07322 R13 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R14 2.07326 0.00002 0.00000 0.00000 0.00000 2.07325 R15 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 R16 2.07322 0.00003 0.00000 0.00000 0.00000 2.07321 A1 1.91081 0.00001 0.00000 0.00000 0.00000 1.91081 A2 1.91055 -0.00001 0.00000 0.00000 0.00000 1.91055 A3 1.91077 -0.00001 0.00000 0.00000 0.00000 1.91077 A4 1.91031 0.00001 -0.00001 0.00000 -0.00001 1.91030 A5 1.91091 -0.00003 0.00002 0.00000 0.00002 1.91093 A6 1.91045 0.00002 -0.00001 0.00000 -0.00001 1.91043 A7 1.94010 -0.00001 -0.00001 0.00000 -0.00001 1.94010 A8 1.94029 0.00003 -0.00002 0.00000 -0.00002 1.94028 A9 1.94020 -0.00004 0.00002 0.00000 0.00002 1.94022 A10 1.88002 -0.00001 0.00000 0.00000 0.00000 1.88002 A11 1.88018 0.00003 -0.00001 0.00000 -0.00001 1.88017 A12 1.88029 -0.00001 0.00001 0.00000 0.00001 1.88031 A13 1.93980 0.00006 -0.00003 0.00000 -0.00003 1.93977 A14 1.94026 -0.00006 0.00003 0.00000 0.00003 1.94029 A15 1.94055 -0.00002 0.00001 0.00000 0.00001 1.94055 A16 1.88002 0.00001 -0.00001 0.00000 -0.00001 1.88001 A17 1.88021 -0.00001 0.00000 0.00000 0.00000 1.88020 A18 1.88025 0.00002 0.00000 0.00000 0.00000 1.88025 A19 1.94039 -0.00004 0.00002 0.00000 0.00002 1.94040 A20 1.93991 0.00006 -0.00001 0.00000 -0.00001 1.93989 A21 1.94019 0.00001 0.00000 0.00000 0.00000 1.94019 A22 1.88022 0.00000 0.00000 0.00000 0.00000 1.88022 A23 1.88013 0.00003 -0.00002 0.00000 -0.00002 1.88011 A24 1.88026 -0.00004 0.00002 0.00000 0.00002 1.88028 A25 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A26 1.94031 -0.00003 0.00001 0.00000 0.00001 1.94032 A27 1.94016 -0.00002 0.00000 0.00000 0.00000 1.94017 A28 1.88026 0.00001 0.00001 0.00000 0.00001 1.88028 A29 1.88016 0.00002 -0.00001 0.00000 -0.00001 1.88015 A30 1.87999 0.00003 -0.00001 0.00000 -0.00001 1.87998 D1 1.04765 -0.00001 0.00013 0.00000 0.00013 1.04777 D2 -3.14133 -0.00001 0.00012 0.00000 0.00012 -3.14121 D3 -1.04671 -0.00003 0.00014 0.00000 0.00014 -1.04657 D4 -3.14148 0.00000 0.00012 0.00000 0.00012 -3.14136 D5 -1.04727 0.00001 0.00011 0.00000 0.00011 -1.04716 D6 1.04735 -0.00001 0.00013 0.00000 0.00013 1.04748 D7 -1.04728 0.00002 0.00010 0.00000 0.00010 -1.04718 D8 1.04693 0.00002 0.00009 0.00000 0.00009 1.04702 D9 3.14155 0.00001 0.00011 0.00000 0.00011 -3.14152 D10 1.04270 0.00004 -0.00073 0.00000 -0.00073 1.04197 D11 3.13668 0.00005 -0.00074 0.00000 -0.00074 3.13594 D12 -1.05172 0.00002 -0.00071 0.00000 -0.00071 -1.05243 D13 -1.05151 0.00003 -0.00073 0.00000 -0.00073 -1.05223 D14 1.04248 0.00005 -0.00074 0.00000 -0.00074 1.04174 D15 3.13726 0.00002 -0.00071 0.00000 -0.00071 3.13655 D16 3.13754 0.00002 -0.00072 0.00000 -0.00072 3.13682 D17 -1.05166 0.00003 -0.00073 0.00000 -0.00073 -1.05239 D18 1.04312 0.00000 -0.00070 0.00000 -0.00070 1.04242 D19 -1.03586 -0.00004 0.00086 0.00000 0.00086 -1.03500 D20 1.05854 -0.00003 0.00086 0.00000 0.00086 1.05939 D21 -3.13033 -0.00004 0.00087 0.00000 0.00087 -3.12946 D22 1.05850 -0.00002 0.00085 0.00000 0.00085 1.05935 D23 -3.13029 -0.00002 0.00085 0.00000 0.00085 -3.12943 D24 -1.03597 -0.00003 0.00087 0.00000 0.00087 -1.03510 D25 -3.13026 -0.00004 0.00087 0.00000 0.00087 -3.12939 D26 -1.03586 -0.00003 0.00087 0.00000 0.00087 -1.03499 D27 1.05846 -0.00004 0.00088 0.00000 0.00088 1.05933 D28 1.04536 0.00001 -0.00003 0.00000 -0.00003 1.04532 D29 3.13995 -0.00001 -0.00001 0.00000 -0.00001 3.13994 D30 -1.04900 0.00000 -0.00002 0.00000 -0.00002 -1.04902 D31 -1.04951 0.00002 -0.00004 0.00000 -0.00004 -1.04955 D32 1.04508 0.00000 -0.00002 0.00000 -0.00002 1.04506 D33 3.13932 0.00001 -0.00003 0.00000 -0.00003 3.13928 D34 3.13962 0.00001 -0.00004 0.00000 -0.00004 3.13958 D35 -1.04897 -0.00001 -0.00002 0.00000 -0.00002 -1.04899 D36 1.04526 0.00000 -0.00003 0.00000 -0.00003 1.04523 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001414 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-5.989589D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5403 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5403 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5403 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5404 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0971 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0971 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0971 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0971 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0971 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0971 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0971 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4814 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4664 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.479 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4528 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4872 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4605 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1597 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.1706 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.1654 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.7171 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7262 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7328 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.1423 -DE/DX = 0.0001 ! ! A14 A(1,6,8) 111.1688 -DE/DX = -0.0001 ! ! A15 A(1,6,9) 111.1852 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.717 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.7279 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7305 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.1759 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.1484 -DE/DX = 0.0001 ! ! A21 A(1,10,13) 111.1646 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.7288 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7235 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.731 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.1648 -DE/DX = 0.0 ! ! A26 A(1,14,16) 111.1718 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.1631 -DE/DX = 0.0 ! ! A28 A(15,14,16) 107.7311 -DE/DX = 0.0 ! ! A29 A(15,14,17) 107.7251 -DE/DX = 0.0 ! ! A30 A(16,14,17) 107.7156 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.0257 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -179.9849 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -59.9718 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -179.9936 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -60.0042 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 60.0089 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0049 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.9845 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -180.0024 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.7421 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.7186 -DE/DX = 0.0001 ! ! D12 D(2,1,6,9) -60.2591 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.2469 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.7296 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.7518 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 179.7677 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.2558 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 59.7665 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -59.3506 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 60.6496 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -179.3549 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.6477 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -179.3521 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -59.3567 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -179.3506 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) -59.3504 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 60.645 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.8946 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9059 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.1034 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.1325 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.8789 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.8696 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 179.8869 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.1018 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.8889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000091 0.000182 0.000013 2 6 0 1.540358 -0.000398 -0.001482 3 1 0 1.936770 1.022608 -0.001493 4 1 0 1.937251 -0.512253 0.884065 5 1 0 1.935415 -0.511717 -0.888073 6 6 0 -0.514560 0.726348 -1.257152 7 1 0 -0.161502 0.233193 -2.171394 8 1 0 -1.611222 0.738562 -1.286584 9 1 0 -0.168004 1.766938 -1.283736 10 6 0 -0.513769 -1.451881 0.000144 11 1 0 -0.155189 -1.999253 -0.880461 12 1 0 -0.172158 -1.992562 0.891547 13 1 0 -1.610366 -1.483999 -0.010319 14 6 0 -0.512065 0.725904 1.258472 15 1 0 -0.159921 1.764565 1.287662 16 1 0 -1.608697 0.743964 1.286773 17 1 0 -0.162677 0.228962 2.172039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540268 0.000000 3 H 2.189997 1.097126 0.000000 4 H 2.190143 1.097139 1.772008 0.000000 5 H 2.190027 1.097070 1.772055 1.772139 0.000000 6 C 1.540340 2.515463 2.770103 3.482861 2.769729 7 H 2.189844 2.767564 3.119999 3.781043 2.568826 8 H 2.190175 3.482816 3.784229 4.343722 3.781620 9 H 2.190365 2.772391 2.574539 3.784993 3.126210 10 C 1.540304 2.515202 3.482562 2.769786 2.769719 11 H 2.190225 2.764580 3.778958 3.114968 2.565823 12 H 2.189870 2.774694 3.786338 2.577010 3.130785 13 H 2.190085 3.482558 4.343424 3.785473 3.779994 14 C 1.540355 2.515440 2.769899 2.769903 3.482746 15 H 2.190135 2.769103 2.570707 3.121685 3.782289 16 H 2.190242 3.482847 3.782540 3.783385 4.343664 17 H 2.190098 2.770762 3.124387 2.572542 3.783501 6 7 8 9 10 6 C 0.000000 7 H 1.097128 0.000000 8 H 1.097125 1.771998 0.000000 9 H 1.097104 1.772104 1.772130 0.000000 10 C 2.515049 2.771127 2.767330 3.482628 0.000000 11 H 2.774877 2.578831 3.127396 3.787743 1.097115 12 H 3.482329 3.786253 3.778121 4.343469 1.097102 13 H 2.764239 3.117403 2.562934 3.777644 1.097118 14 C 2.515625 3.482763 2.772295 2.768565 2.515181 15 H 2.771234 3.782878 3.128210 2.571412 3.482590 16 H 2.769296 3.783408 2.573363 3.119229 2.770562 17 H 3.482896 4.343435 3.784184 3.782563 2.768686 11 12 13 14 15 11 H 0.000000 12 H 1.772102 0.000000 13 H 1.772054 1.772129 0.000000 14 C 3.482654 2.764096 2.774845 0.000000 15 H 4.343628 3.777970 3.787045 1.097121 0.000000 16 H 3.786137 3.115835 2.578036 1.097146 1.772168 17 H 3.779253 2.564161 3.129333 1.097099 1.772062 16 17 16 H 0.000000 17 H 1.771975 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000049 0.000070 -0.000186 2 6 0 -0.289535 1.509607 -0.099784 3 1 0 -0.469877 1.810526 -1.139308 4 1 0 -1.176550 1.782409 0.485449 5 1 0 0.554349 2.100501 0.277398 6 6 0 1.250031 -0.339356 -0.833695 7 1 0 2.126980 0.213823 -0.475027 8 1 0 1.484709 -1.409642 -0.778051 9 1 0 1.103247 -0.083996 -1.890522 10 6 0 0.246595 -0.379249 1.472167 11 1 0 1.095241 0.177906 1.888147 12 1 0 -0.632722 -0.159207 2.090241 13 1 0 0.467306 -1.449104 1.573963 14 6 0 -1.207064 -0.791036 -0.538666 15 1 0 -1.409172 -0.540105 -1.587408 16 1 0 -1.029373 -1.872216 -0.482052 17 1 0 -2.114003 -0.571117 0.038155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4106644 4.4102585 4.4094704 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19236 -10.16764 -10.16764 -10.16764 -10.16762 Alpha occ. eigenvalues -- -0.81216 -0.67746 -0.67745 -0.67742 -0.52749 Alpha occ. eigenvalues -- -0.44120 -0.44117 -0.44116 -0.39454 -0.39450 Alpha occ. eigenvalues -- -0.35855 -0.35854 -0.35853 -0.31477 -0.31475 Alpha occ. eigenvalues -- -0.31471 Alpha virt. eigenvalues -- 0.07583 0.13963 0.13964 0.13968 0.16456 Alpha virt. eigenvalues -- 0.16458 0.16461 0.17948 0.17951 0.21856 Alpha virt. eigenvalues -- 0.22623 0.22625 0.22626 0.25180 0.25183 Alpha virt. eigenvalues -- 0.25185 0.51378 0.51382 0.51385 0.51603 Alpha virt. eigenvalues -- 0.51609 0.62114 0.65798 0.65800 0.65802 Alpha virt. eigenvalues -- 0.74499 0.74505 0.74506 0.87031 0.87033 Alpha virt. eigenvalues -- 0.87034 0.90481 0.90500 0.90510 0.90983 Alpha virt. eigenvalues -- 0.92854 0.92858 0.92859 0.95321 0.95323 Alpha virt. eigenvalues -- 0.95420 0.99248 0.99251 0.99254 1.40593 Alpha virt. eigenvalues -- 1.40598 1.48681 1.48696 1.48718 1.70063 Alpha virt. eigenvalues -- 1.73279 1.73283 1.73283 1.86835 1.86837 Alpha virt. eigenvalues -- 1.86846 2.08693 2.08711 2.10929 2.10944 Alpha virt. eigenvalues -- 2.10951 2.24339 2.24904 2.24912 2.24915 Alpha virt. eigenvalues -- 2.27009 2.27009 2.27011 2.58939 2.58950 Alpha virt. eigenvalues -- 2.71309 2.71315 2.71323 4.16072 4.31180 Alpha virt. eigenvalues -- 4.31182 4.31184 4.66440 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19236 -10.16764 -10.16764 -10.16764 -10.16762 1 1 C 1S 0.99335 -0.00014 0.00053 -0.00393 -0.00748 2 2S 0.05052 -0.00001 0.00002 -0.00018 -0.00034 3 2PX 0.00000 0.00004 0.00001 0.00001 0.00000 4 2PY 0.00000 0.00001 -0.00003 -0.00001 0.00000 5 2PZ 0.00000 0.00000 -0.00001 0.00003 -0.00002 6 3S -0.02631 0.00008 -0.00031 0.00226 0.00431 7 3PX 0.00000 -0.00185 -0.00043 -0.00027 0.00014 8 3PY 0.00000 -0.00051 0.00175 0.00061 -0.00018 9 3PZ 0.00000 0.00014 0.00068 -0.00157 0.00087 10 4XX -0.00833 -0.00001 0.00013 -0.00019 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85 3PX 0.00008 0.00004 0.00010 0.00150 0.00002 86 3PY 0.00003 -0.00002 0.00003 0.00033 -0.00012 87 3PZ 0.00015 0.00002 0.00006 0.00122 -0.00050 88 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 93 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00001 0.00000 0.00000 -0.00019 0.00001 96 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 97 2S -0.00001 -0.00002 0.00000 -0.00006 -0.00001 98 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 99 2S -0.00004 0.00000 0.00000 -0.00006 0.00031 76 77 78 79 80 76 2S 0.15081 77 13 H 1S -0.00645 0.21216 78 2S -0.01759 0.11072 0.15080 79 14 C 1S 0.00001 0.00000 0.00001 2.05158 80 2S -0.00017 0.00000 -0.00015 -0.01182 0.30036 81 2PX -0.00012 -0.00001 -0.00026 0.00000 0.00000 82 2PY -0.00006 0.00000 0.00010 0.00000 0.00000 83 2PZ -0.00015 -0.00001 -0.00015 0.00000 0.00000 84 3S -0.00184 -0.00035 -0.00173 -0.03434 0.23874 85 3PX -0.00019 -0.00037 -0.00131 0.00000 0.00000 86 3PY -0.00042 -0.00008 0.00003 0.00000 0.00000 87 3PZ -0.00104 -0.00013 -0.00030 0.00000 0.00000 88 4XX 0.00002 0.00000 -0.00003 -0.00135 -0.00208 89 4YY -0.00001 0.00000 0.00004 -0.00142 -0.00084 90 4ZZ 0.00000 0.00000 -0.00002 -0.00144 -0.00034 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ -0.00002 0.00000 -0.00002 0.00000 0.00000 93 4YZ -0.00001 0.00000 0.00001 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 -0.00168 0.02726 95 2S -0.00006 0.00001 -0.00006 -0.00059 0.01076 96 16 H 1S -0.00001 0.00000 0.00030 -0.00168 0.02725 97 2S -0.00014 0.00030 0.00344 -0.00059 0.01075 98 17 H 1S 0.00031 0.00000 -0.00001 -0.00168 0.02726 99 2S 0.00354 -0.00001 -0.00015 -0.00059 0.01075 81 82 83 84 85 81 2PX 0.39157 82 2PY 0.00000 0.39631 83 2PZ 0.00000 0.00000 0.39818 84 3S 0.00000 0.00000 0.00000 0.32449 85 3PX 0.10694 0.00000 0.00000 0.00000 0.09237 86 3PY 0.00000 0.10608 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.10574 0.00000 0.00000 88 4XX 0.00000 0.00000 0.00000 -0.00117 0.00000 89 4YY 0.00000 0.00000 0.00000 -0.00052 0.00000 90 4ZZ 0.00000 0.00000 0.00000 -0.00027 0.00000 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00291 0.00540 0.08794 0.03327 0.00203 95 2S 0.00212 0.00326 0.05708 0.00499 0.00244 96 16 H 1S 0.00289 0.09305 0.00031 0.03330 0.00176 97 2S 0.00164 0.06067 0.00017 0.00505 0.00137 98 17 H 1S 0.06471 0.00418 0.02737 0.03327 0.04266 99 2S 0.04269 0.00251 0.01726 0.00497 0.04425 86 87 88 89 90 86 3PY 0.08893 87 3PZ 0.00000 0.08758 88 4XX 0.00000 0.00000 0.00131 89 4YY 0.00000 0.00000 -0.00020 0.00194 90 4ZZ 0.00000 0.00000 -0.00007 -0.00024 0.00156 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00339 0.05746 -0.00088 -0.00090 0.00625 95 2S 0.00301 0.05799 -0.00210 -0.00223 0.00584 96 16 H 1S 0.06094 0.00018 -0.00097 0.00724 -0.00087 97 2S 0.06195 0.00013 -0.00249 0.00665 -0.00242 98 17 H 1S 0.00262 0.01761 0.00329 -0.00090 -0.00030 99 2S 0.00229 0.01691 0.00393 -0.00230 -0.00063 91 92 93 94 95 91 4XY 0.00050 92 4XZ 0.00000 0.00103 93 4YZ 0.00000 0.00000 0.00027 94 15 H 1S 0.00005 0.00057 0.00071 0.21216 95 2S 0.00001 0.00014 0.00014 0.11071 0.15080 96 16 H 1S 0.00036 0.00000 0.00004 -0.00043 -0.00644 97 2S 0.00006 0.00000 0.00001 -0.00644 -0.01760 98 17 H 1S 0.00045 0.00313 0.00013 -0.00043 -0.00645 99 2S 0.00009 0.00068 0.00003 -0.00644 -0.01759 96 97 98 99 96 16 H 1S 0.21214 97 2S 0.11072 0.15084 98 17 H 1S -0.00043 -0.00645 0.21217 99 2S -0.00645 -0.01761 0.11072 0.15080 Gross orbital populations: 1 1 1 C 1S 1.99258 2 2S 0.68279 3 2PX 0.68507 4 2PY 0.68510 5 2PZ 0.68508 6 3S 0.53042 7 3PX 0.20552 8 3PY 0.20544 9 3PZ 0.20552 10 4XX -0.00340 11 4YY -0.00192 12 4ZZ -0.00243 13 4XY 0.00926 14 4XZ 0.01024 15 4YZ 0.00728 16 2 C 1S 1.99195 17 2S 0.67839 18 2PX 0.71208 19 2PY 0.69326 20 2PZ 0.71266 21 3S 0.63812 22 3PX 0.34578 23 3PY 0.28762 24 3PZ 0.34779 25 4XX 0.00407 26 4YY -0.00276 27 4ZZ 0.00567 28 4XY 0.00843 29 4XZ 0.00659 30 4YZ 0.00570 31 3 H 1S 0.52739 32 2S 0.33611 33 4 H 1S 0.52737 34 2S 0.33611 35 5 H 1S 0.52742 36 2S 0.33607 37 6 C 1S 1.99195 38 2S 0.67838 39 2PX 0.69939 40 2PY 0.71174 41 2PZ 0.70683 42 3S 0.63815 43 3PX 0.30663 44 3PY 0.34500 45 3PZ 0.32962 46 4XX 0.00033 47 4YY 0.00665 48 4ZZ 0.00559 49 4XY 0.00719 50 4XZ 0.00550 51 4YZ 0.00246 52 7 H 1S 0.52738 53 2S 0.33610 54 8 H 1S 0.52740 55 2S 0.33610 56 9 H 1S 0.52739 57 2S 0.33610 58 10 C 1S 1.99195 59 2S 0.67839 60 2PX 0.71224 61 2PY 0.71151 62 2PZ 0.69423 63 3S 0.63814 64 3PX 0.34642 65 3PY 0.34424 66 3PZ 0.29055 67 4XX 0.00399 68 4YY 0.00665 69 4ZZ -0.00259 70 4XY 0.00514 71 4XZ 0.01019 72 4YZ 0.00432 73 11 H 1S 0.52739 74 2S 0.33611 75 12 H 1S 0.52740 76 2S 0.33610 77 13 H 1S 0.52740 78 2S 0.33610 79 14 C 1S 1.99195 80 2S 0.67838 81 2PX 0.70023 82 2PY 0.70744 83 2PZ 0.71028 84 3S 0.63817 85 3PX 0.30946 86 3PY 0.33143 87 3PZ 0.34035 88 4XX 0.00097 89 4YY 0.00652 90 4ZZ 0.00589 91 4XY 0.00431 92 4XZ 0.00781 93 4YZ 0.00220 94 15 H 1S 0.52740 95 2S 0.33610 96 16 H 1S 0.52737 97 2S 0.33610 98 17 H 1S 0.52741 99 2S 0.33610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674681 0.393155 -0.029244 -0.029265 -0.029161 0.393161 2 C 0.393155 5.140685 0.366668 0.366713 0.366644 -0.062190 3 H -0.029244 0.366668 0.584442 -0.030938 -0.030911 -0.004848 4 H -0.029265 0.366713 -0.030938 0.584419 -0.030909 0.005763 5 H -0.029161 0.366644 -0.030911 -0.030909 0.584336 -0.004879 6 C 0.393161 -0.062190 -0.004848 0.005763 -0.004879 5.140703 7 H -0.029279 -0.004914 -0.000160 -0.000056 0.004121 0.366698 8 H -0.029164 0.005759 -0.000057 -0.000197 -0.000057 0.366649 9 H -0.029221 -0.004808 0.004072 -0.000059 -0.000161 0.366676 10 C 0.393138 -0.062231 0.005767 -0.004830 -0.004906 -0.062239 11 H -0.029230 -0.004978 -0.000053 -0.000159 0.004148 -0.004740 12 H -0.029241 -0.004749 -0.000062 0.004045 -0.000162 0.005768 13 H -0.029220 0.005764 -0.000197 -0.000058 -0.000057 -0.004997 14 C 0.393115 -0.062203 -0.004868 -0.004855 0.005761 -0.062174 15 H -0.029211 -0.004883 0.004106 -0.000160 -0.000056 -0.004849 16 H -0.029279 0.005762 -0.000058 -0.000057 -0.000197 -0.004864 17 H -0.029178 -0.004842 -0.000161 0.004087 -0.000058 0.005759 7 8 9 10 11 12 1 C -0.029279 -0.029164 -0.029221 0.393138 -0.029230 -0.029241 2 C -0.004914 0.005759 -0.004808 -0.062231 -0.004978 -0.004749 3 H -0.000160 -0.000057 0.004072 0.005767 -0.000053 -0.000062 4 H -0.000056 -0.000197 -0.000059 -0.004830 -0.000159 0.004045 5 H 0.004121 -0.000057 -0.000161 -0.004906 0.004148 -0.000162 6 C 0.366698 0.366649 0.366676 -0.062239 -0.004740 0.005768 7 H 0.584452 -0.030926 -0.030923 -0.004789 0.004027 -0.000059 8 H -0.030926 0.584361 -0.030911 -0.004954 -0.000162 -0.000055 9 H -0.030923 -0.030911 0.584381 0.005765 -0.000062 -0.000197 10 C -0.004789 -0.004954 0.005765 5.140821 0.366680 0.366660 11 H 0.004027 -0.000162 -0.000062 0.366680 0.584418 -0.030914 12 H -0.000059 -0.000055 -0.000197 0.366660 -0.030914 0.584410 13 H -0.000160 0.004173 -0.000053 0.366673 -0.030928 -0.030904 14 C 0.005765 -0.004823 -0.004897 -0.062219 0.005765 -0.004991 15 H -0.000058 -0.000161 0.004101 0.005764 -0.000197 -0.000053 16 H -0.000057 0.004079 -0.000160 -0.004805 -0.000059 -0.000159 17 H -0.000197 -0.000059 -0.000056 -0.004930 -0.000056 0.004163 13 14 15 16 17 1 C -0.029220 0.393115 -0.029211 -0.029279 -0.029178 2 C 0.005764 -0.062203 -0.004883 0.005762 -0.004842 3 H -0.000197 -0.004868 0.004106 -0.000058 -0.000161 4 H -0.000058 -0.004855 -0.000160 -0.000057 0.004087 5 H -0.000057 0.005761 -0.000056 -0.000197 -0.000058 6 C -0.004997 -0.062174 -0.004849 -0.004864 0.005759 7 H -0.000160 0.005765 -0.000058 -0.000057 -0.000197 8 H 0.004173 -0.004823 -0.000161 0.004079 -0.000059 9 H -0.000053 -0.004897 0.004101 -0.000160 -0.000056 10 C 0.366673 -0.062219 0.005764 -0.004805 -0.004930 11 H -0.030928 0.005765 -0.000197 -0.000059 -0.000056 12 H -0.030904 -0.004991 -0.000053 -0.000159 0.004163 13 H 0.584396 -0.004747 -0.000061 0.004035 -0.000162 14 C -0.004747 5.140753 0.366655 0.366719 0.366644 15 H -0.000061 0.366655 0.584389 -0.030916 -0.030911 16 H 0.004035 0.366719 -0.030916 0.584422 -0.030935 17 H -0.000162 0.366644 -0.030911 -0.030935 0.584397 Mulliken atomic charges: 1 1 C 0.103443 2 C -0.435352 3 H 0.136502 4 H 0.136516 5 H 0.136505 6 C -0.435396 7 H 0.136515 8 H 0.136502 9 H 0.136512 10 C -0.435365 11 H 0.136497 12 H 0.136500 13 H 0.136500 14 C -0.435399 15 H 0.136502 16 H 0.136527 17 H 0.136492 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103443 2 C -0.025829 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.025867 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.025868 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.025878 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 487.0639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0493 YY= -35.0492 ZZ= -35.0508 XY= -0.0002 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= 0.0006 ZZ= -0.0010 XY= -0.0002 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1786 YYY= -2.5176 ZZZ= -2.1804 XYY= 1.1104 XXY= 1.3917 XXZ= 1.7778 XZZ= -0.9319 YZZ= 1.1258 YYZ= 0.4005 XYZ= 0.2300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.4059 YYYY= -224.6057 ZZZZ= -224.7774 XXXY= 0.4927 XXXZ= -0.4979 YYYX= -0.3458 YYYZ= -0.0771 ZZZX= 0.1884 ZZZY= -0.6321 XXYY= -75.2576 XXZZ= -75.0177 YYZZ= -75.7708 XXYZ= 0.7116 YYXZ= 0.3116 ZZXY= -0.1490 N-N= 1.976646915816D+02 E-N=-8.514698327865D+02 KE= 1.957295106357D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19236 15.89205 2 (A)--O -10.16764 15.88321 3 (A)--O -10.16764 15.88319 4 (A)--O -10.16764 15.88257 5 (A)--O -10.16762 15.88087 6 (A)--O -0.81216 1.31155 7 (A)--O -0.67746 1.32010 8 (A)--O -0.67745 1.32015 9 (A)--O -0.67742 1.32019 10 (A)--O -0.52749 1.33725 11 (A)--O -0.44120 0.94620 12 (A)--O -0.44117 0.94621 13 (A)--O -0.44116 0.94624 14 (A)--O -0.39454 0.96308 15 (A)--O -0.39450 0.96314 16 (A)--O -0.35855 1.06422 17 (A)--O -0.35854 1.06425 18 (A)--O -0.35853 1.06425 19 (A)--O -0.31477 1.29198 20 (A)--O -0.31475 1.29198 21 (A)--O -0.31471 1.29205 22 (A)--V 0.07583 0.85878 23 (A)--V 0.13963 0.94379 24 (A)--V 0.13964 0.94373 25 (A)--V 0.13968 0.94390 26 (A)--V 0.16456 1.09812 27 (A)--V 0.16458 1.09813 28 (A)--V 0.16461 1.09822 29 (A)--V 0.17948 0.89247 30 (A)--V 0.17951 0.89246 31 (A)--V 0.21856 1.68561 32 (A)--V 0.22623 1.04107 33 (A)--V 0.22625 1.04119 34 (A)--V 0.22626 1.04113 35 (A)--V 0.25180 1.29088 36 (A)--V 0.25183 1.29077 37 (A)--V 0.25185 1.29082 38 (A)--V 0.51378 1.86431 39 (A)--V 0.51382 1.86693 40 (A)--V 0.51385 1.86839 41 (A)--V 0.51603 1.62952 42 (A)--V 0.51609 1.63238 43 (A)--V 0.62114 3.01015 44 (A)--V 0.65798 1.82681 45 (A)--V 0.65800 1.82689 46 (A)--V 0.65802 1.82692 47 (A)--V 0.74499 2.60752 48 (A)--V 0.74505 2.60768 49 (A)--V 0.74506 2.60757 50 (A)--V 0.87031 2.63590 51 (A)--V 0.87033 2.63616 52 (A)--V 0.87034 2.63612 53 (A)--V 0.90481 1.90909 54 (A)--V 0.90500 1.90538 55 (A)--V 0.90510 1.90637 56 (A)--V 0.90983 2.55688 57 (A)--V 0.92854 2.64357 58 (A)--V 0.92858 2.64362 59 (A)--V 0.92859 2.64363 60 (A)--V 0.95321 2.59297 61 (A)--V 0.95323 2.59285 62 (A)--V 0.95420 2.06732 63 (A)--V 0.99248 2.71216 64 (A)--V 0.99251 2.71210 65 (A)--V 0.99254 2.71199 66 (A)--V 1.40593 2.57631 67 (A)--V 1.40598 2.57640 68 (A)--V 1.48681 2.49537 69 (A)--V 1.48696 2.49555 70 (A)--V 1.48718 2.49578 71 (A)--V 1.70063 2.75806 72 (A)--V 1.73279 2.90360 73 (A)--V 1.73283 2.90365 74 (A)--V 1.73283 2.90365 75 (A)--V 1.86835 3.34193 76 (A)--V 1.86837 3.34187 77 (A)--V 1.86846 3.34202 78 (A)--V 2.08693 3.34255 79 (A)--V 2.08711 3.34289 80 (A)--V 2.10929 3.29618 81 (A)--V 2.10944 3.29658 82 (A)--V 2.10951 3.29677 83 (A)--V 2.24339 3.91191 84 (A)--V 2.24904 3.59839 85 (A)--V 2.24912 3.59834 86 (A)--V 2.24915 3.59837 87 (A)--V 2.27009 3.62225 88 (A)--V 2.27009 3.62225 89 (A)--V 2.27011 3.62225 90 (A)--V 2.58939 3.92958 91 (A)--V 2.58950 3.92974 92 (A)--V 2.71309 4.30138 93 (A)--V 2.71315 4.30155 94 (A)--V 2.71323 4.30162 95 (A)--V 4.16072 10.15577 96 (A)--V 4.31180 10.30866 97 (A)--V 4.31182 10.30861 98 (A)--V 4.31184 10.30865 99 (A)--V 4.66440 10.63523 Total kinetic energy from orbitals= 1.957295106357D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C5H12|PCUSER|09-Dec-2010|0||# B3LYP/ 6-31G* OPT POP=FULL GFPRINT FREQ=RAMAN||Neopentane ((CH3)4C)||0,1|C,0. 0000901835,0.0001833399,0.000013213|C,1.5403569706,-0.0003965595,-0.00 14817334|H,1.9367695265,1.0226096679,-0.0014930659|H,1.9372504986,-0.5 122512762,0.8840651558|H,1.9354144404,-0.5117150714,-0.8880732967|C,-0 .514560673,0.7263493125,-1.257151835|H,-0.1615028136,0.2331949641,-2.1 71394299|H,-1.6112232127,0.7385639389,-1.2865837636|H,-0.1680046842,1. 7669398686,-1.283736377|C,-0.5137695818,-1.4518793226,0.0001441927|H,- 0.1551892766,-1.9992517514,-0.8804609417|H,-0.1721588926,-1.9925608183 ,0.8915467295|H,-1.6103670619,-1.483997312,-0.0103189542|C,-0.51206550 74,0.7259052348,1.2584720862|H,-0.1599214873,1.7645661351,1.2876618584 |H,-1.6086976706,0.7439658869,1.286772648|H,-0.1626777171,0.228963738, 2.172038765||Version=x86-Win32-G03RevB.04|State=1-A|HF=-197.7729819|RM SD=8.244e-009|RMSF=3.598e-005|Dipole=0.0000243,-0.0000019,-0.0000069|P G=C01 [X(C5H12)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 4 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 13:48:14 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 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=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; -------------------- Neopentane ((CH3)4C) -------------------- Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 C,0,0.0000901835,0.0001833399,0.000013213 C,0,1.5403569706,-0.0003965595,-0.0014817334 H,0,1.9367695265,1.0226096679,-0.0014930659 H,0,1.9372504986,-0.5122512762,0.8840651558 H,0,1.9354144404,-0.5117150714,-0.8880732967 C,0,-0.514560673,0.7263493125,-1.257151835 H,0,-0.1615028136,0.2331949641,-2.171394299 H,0,-1.6112232127,0.7385639389,-1.2865837636 H,0,-0.1680046842,1.7669398686,-1.283736377 C,0,-0.5137695818,-1.4518793226,0.0001441927 H,0,-0.1551892766,-1.9992517514,-0.8804609417 H,0,-0.1721588926,-1.9925608183,0.8915467295 H,0,-1.6103670619,-1.483997312,-0.0103189542 C,0,-0.5120655074,0.7259052348,1.2584720862 H,0,-0.1599214873,1.7645661351,1.2876618584 H,0,-1.6086976706,0.7439658869,1.286772648 H,0,-0.1626777171,0.228963738,2.172038765 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5403 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5403 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5403 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5404 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0971 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0971 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0971 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0971 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0971 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4814 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.4664 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.479 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4528 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.4872 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.4605 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1597 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.1706 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.1654 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.7171 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.7262 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.7328 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.1423 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 111.1688 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 111.1852 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.717 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.7279 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.7305 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 111.1759 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 111.1484 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 111.1646 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 107.7288 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 107.7235 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 107.731 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 111.1648 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 111.1718 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 111.1631 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 107.7311 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 107.7251 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 107.7156 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 60.0257 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -179.9849 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -59.9718 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -179.9936 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -60.0042 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 60.0089 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -60.0049 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 59.9845 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 179.9976 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 59.7421 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 179.7186 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.2591 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -60.2469 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 59.7296 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 179.7518 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 179.7677 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -60.2558 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 59.7665 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -59.3506 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) 60.6496 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) -179.3549 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 60.6477 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -179.3521 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -59.3567 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -179.3506 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) -59.3504 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 60.645 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 59.8946 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) 179.9059 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) -60.1034 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) -60.1325 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) 59.8789 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) 179.8696 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) 179.8869 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) -60.1018 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) 59.8889 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000090 0.000183 0.000013 2 6 0 1.540357 -0.000397 -0.001482 3 1 0 1.936770 1.022610 -0.001493 4 1 0 1.937250 -0.512251 0.884065 5 1 0 1.935414 -0.511715 -0.888073 6 6 0 -0.514561 0.726349 -1.257152 7 1 0 -0.161503 0.233195 -2.171394 8 1 0 -1.611223 0.738564 -1.286584 9 1 0 -0.168005 1.766940 -1.283736 10 6 0 -0.513770 -1.451879 0.000144 11 1 0 -0.155189 -1.999252 -0.880461 12 1 0 -0.172159 -1.992561 0.891547 13 1 0 -1.610367 -1.483997 -0.010319 14 6 0 -0.512066 0.725905 1.258472 15 1 0 -0.159921 1.764566 1.287662 16 1 0 -1.608698 0.743966 1.286773 17 1 0 -0.162678 0.228964 2.172039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540268 0.000000 3 H 2.189997 1.097126 0.000000 4 H 2.190143 1.097139 1.772008 0.000000 5 H 2.190027 1.097070 1.772055 1.772139 0.000000 6 C 1.540340 2.515463 2.770103 3.482861 2.769729 7 H 2.189844 2.767564 3.119999 3.781043 2.568826 8 H 2.190175 3.482816 3.784229 4.343722 3.781620 9 H 2.190365 2.772391 2.574539 3.784993 3.126210 10 C 1.540304 2.515202 3.482562 2.769786 2.769719 11 H 2.190225 2.764580 3.778958 3.114968 2.565823 12 H 2.189870 2.774694 3.786338 2.577010 3.130785 13 H 2.190085 3.482558 4.343424 3.785473 3.779994 14 C 1.540355 2.515440 2.769899 2.769903 3.482746 15 H 2.190135 2.769103 2.570707 3.121685 3.782289 16 H 2.190242 3.482847 3.782540 3.783385 4.343664 17 H 2.190098 2.770762 3.124387 2.572542 3.783501 6 7 8 9 10 6 C 0.000000 7 H 1.097128 0.000000 8 H 1.097125 1.771998 0.000000 9 H 1.097104 1.772104 1.772130 0.000000 10 C 2.515049 2.771127 2.767330 3.482628 0.000000 11 H 2.774877 2.578831 3.127396 3.787743 1.097115 12 H 3.482329 3.786253 3.778121 4.343469 1.097102 13 H 2.764239 3.117403 2.562934 3.777644 1.097118 14 C 2.515625 3.482763 2.772295 2.768565 2.515181 15 H 2.771234 3.782878 3.128210 2.571412 3.482590 16 H 2.769296 3.783408 2.573363 3.119229 2.770562 17 H 3.482896 4.343435 3.784184 3.782563 2.768686 11 12 13 14 15 11 H 0.000000 12 H 1.772102 0.000000 13 H 1.772054 1.772129 0.000000 14 C 3.482654 2.764096 2.774845 0.000000 15 H 4.343628 3.777970 3.787045 1.097121 0.000000 16 H 3.786137 3.115835 2.578036 1.097146 1.772168 17 H 3.779253 2.564161 3.129333 1.097099 1.772062 16 17 16 H 0.000000 17 H 1.771975 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000049 0.000070 -0.000186 2 6 0 -0.289535 1.509607 -0.099784 3 1 0 -0.469877 1.810526 -1.139308 4 1 0 -1.176550 1.782409 0.485449 5 1 0 0.554349 2.100501 0.277398 6 6 0 1.250031 -0.339356 -0.833695 7 1 0 2.126980 0.213823 -0.475027 8 1 0 1.484709 -1.409642 -0.778051 9 1 0 1.103247 -0.083996 -1.890522 10 6 0 0.246595 -0.379249 1.472167 11 1 0 1.095241 0.177906 1.888147 12 1 0 -0.632722 -0.159207 2.090241 13 1 0 0.467306 -1.449104 1.573963 14 6 0 -1.207064 -0.791036 -0.538666 15 1 0 -1.409172 -0.540105 -1.587408 16 1 0 -1.029373 -1.872216 -0.482052 17 1 0 -2.114003 -0.571117 0.038155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4106644 4.4102585 4.4094704 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.000092297218 0.000132843441 -0.000351478358 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.000092297218 0.000132843441 -0.000351478358 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.000092297218 0.000132843441 -0.000351478358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.000092297218 0.000132843441 -0.000351478358 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.547142518787 2.852744499296 -0.188564165246 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.547142518787 2.852744499296 -0.188564165246 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.547142518787 2.852744499296 -0.188564165246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.547142518787 2.852744499296 -0.188564165246 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.887938112095 3.421397447748 -2.152979642330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.887938112095 3.421397447748 -2.152979642330 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.223357402607 3.368264684337 0.917365243852 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -2.223357402607 3.368264684337 0.917365243852 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 1.047567408110 3.969371098512 0.524206425562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 1.047567408110 3.969371098512 0.524206425562 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.362215659243 -0.641289071453 -1.575455768436 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 2.362215659243 -0.641289071453 -1.575455768436 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 2.362215659243 -0.641289071453 -1.575455768436 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.362215659243 -0.641289071453 -1.575455768436 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.019410335549 0.404067125906 -0.897670754393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.019410335549 0.404067125906 -0.897670754393 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 2.805692873680 -2.663838206105 -1.470302683144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 2.805692873680 -2.663838206105 -1.470302683144 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 2.084834127850 -0.158728665936 -3.572568419215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 2.084834127850 -0.158728665936 -3.572568419215 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 25 S 6 bf 58 - 58 0.465996406998 -0.716676241900 2.781991528550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 26 SP 3 bf 59 - 62 0.465996406998 -0.716676241900 2.781991528550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 27 SP 1 bf 63 - 66 0.465996406998 -0.716676241900 2.781991528550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 28 D 1 bf 67 - 72 0.465996406998 -0.716676241900 2.781991528550 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 2.069705627805 0.336193537378 3.568080817866 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 2.069705627805 0.336193537378 3.568080817866 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -1.195671508877 -0.300857666816 3.949983625462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -1.195671508877 -0.300857666816 3.949983625462 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 0.883080808452 -2.738410373635 2.974358111947 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 0.883080808452 -2.738410373635 2.974358111947 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 35 S 6 bf 79 - 79 -2.281019635008 -1.494841666696 -1.017930710099 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 36 SP 3 bf 80 - 83 -2.281019635008 -1.494841666696 -1.017930710099 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 37 SP 1 bf 84 - 87 -2.281019635008 -1.494841666696 -1.017930710099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 38 D 1 bf 88 - 93 -2.281019635008 -1.494841666696 -1.017930710099 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 -2.662948464444 -1.020650648005 -2.999765941727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 -2.662948464444 -1.020650648005 -2.999765941727 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 -1.945233891921 -3.537975864699 -0.910946276346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 -1.945233891921 -3.537975864699 -0.910946276346 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 43 S 3 bf 98 - 98 -3.994887492866 -1.079254644814 0.072103054001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 44 S 1 bf 99 - 99 -3.994887492866 -1.079254644814 0.072103054001 0.1612777588D+00 0.1000000000D+01 There are 99 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6646915816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 Initial guess read from the checkpoint file: gxx.chk 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) 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) 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(RB+HF-LYP) = -197.772981924 A.U. after 1 cycles Convg = 0.5517D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 **** Warning!!: The largest alpha MO coefficient is 0.10725923D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 50 vectors were produced by pass 4. 11 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.66D-15 Conv= 1.00D-12. Inverted reduced A of dimension 267 with in-core refinement. Isotropic polarizability for W= 0.000000 54.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19236 -10.16764 -10.16764 -10.16764 -10.16762 Alpha occ. eigenvalues -- -0.81216 -0.67746 -0.67745 -0.67742 -0.52749 Alpha occ. eigenvalues -- -0.44120 -0.44117 -0.44116 -0.39454 -0.39450 Alpha occ. eigenvalues -- -0.35855 -0.35854 -0.35853 -0.31477 -0.31475 Alpha occ. eigenvalues -- -0.31471 Alpha virt. eigenvalues -- 0.07583 0.13963 0.13964 0.13968 0.16456 Alpha virt. eigenvalues -- 0.16458 0.16461 0.17948 0.17951 0.21856 Alpha virt. eigenvalues -- 0.22623 0.22625 0.22626 0.25180 0.25183 Alpha virt. eigenvalues -- 0.25185 0.51378 0.51382 0.51385 0.51603 Alpha virt. eigenvalues -- 0.51609 0.62114 0.65798 0.65800 0.65802 Alpha virt. eigenvalues -- 0.74499 0.74505 0.74506 0.87031 0.87033 Alpha virt. eigenvalues -- 0.87034 0.90481 0.90500 0.90510 0.90983 Alpha virt. eigenvalues -- 0.92854 0.92858 0.92859 0.95321 0.95323 Alpha virt. eigenvalues -- 0.95420 0.99248 0.99251 0.99254 1.40593 Alpha virt. eigenvalues -- 1.40598 1.48681 1.48696 1.48718 1.70063 Alpha virt. eigenvalues -- 1.73279 1.73283 1.73283 1.86835 1.86837 Alpha virt. eigenvalues -- 1.86846 2.08693 2.08711 2.10929 2.10944 Alpha virt. eigenvalues -- 2.10951 2.24339 2.24904 2.24912 2.24915 Alpha virt. eigenvalues -- 2.27009 2.27009 2.27011 2.58939 2.58950 Alpha virt. eigenvalues -- 2.71309 2.71315 2.71323 4.16072 4.31180 Alpha virt. eigenvalues -- 4.31182 4.31184 4.66440 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19236 -10.16764 -10.16764 -10.16764 -10.16762 1 1 C 1S 0.99335 -0.00013 0.00054 -0.00392 -0.00749 2 2S 0.05052 -0.00001 0.00002 -0.00018 -0.00034 3 2PX 0.00000 0.00004 0.00001 0.00001 0.00000 4 2PY 0.00000 0.00001 -0.00003 -0.00001 0.00000 5 2PZ 0.00000 0.00000 -0.00001 0.00003 -0.00002 6 3S -0.02631 0.00007 -0.00031 0.00225 0.00431 7 3PX 0.00000 -0.00185 -0.00042 -0.00027 0.00014 8 3PY 0.00000 -0.00050 0.00175 0.00061 -0.00018 9 3PZ 0.00000 0.00014 0.00068 -0.00157 0.00087 10 4XX -0.00833 -0.00001 0.00013 -0.00019 -0.00022 11 4YY -0.00833 -0.00002 -0.00012 -0.00021 -0.00023 12 4ZZ -0.00833 0.00002 0.00005 0.00000 -0.00033 13 4XY 0.00000 -0.00011 0.00005 0.00000 0.00001 14 4XZ 0.00000 -0.00012 -0.00004 0.00004 -0.00002 15 4YZ 0.00000 -0.00002 0.00005 -0.00006 0.00003 16 2 C 1S 0.00406 -0.06658 0.74870 0.56351 0.32152 17 2S -0.00006 -0.00339 0.03803 0.02832 0.01579 18 2PX 0.00002 0.00014 0.00002 0.00001 -0.00003 19 2PY -0.00008 0.00004 -0.00009 0.00002 0.00009 20 2PZ 0.00001 -0.00001 -0.00006 0.00012 -0.00007 21 3S 0.00580 0.00122 -0.01355 -0.00915 -0.00396 22 3PX 0.00047 -0.00087 -0.00023 -0.00013 0.00009 23 3PY -0.00247 -0.00025 0.00092 0.00029 -0.00017 24 3PZ 0.00016 0.00007 0.00031 -0.00074 0.00041 25 4XX -0.00012 0.00059 -0.00677 -0.00514 -0.00308 26 4YY -0.00041 0.00063 -0.00688 -0.00522 -0.00305 27 4ZZ -0.00011 0.00059 -0.00673 -0.00521 -0.00304 28 4XY 0.00007 0.00005 0.00003 0.00002 -0.00001 29 4XZ 0.00000 0.00004 0.00001 -0.00002 0.00001 30 4YZ 0.00002 0.00000 -0.00001 0.00004 -0.00002 31 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0.00000 83 2PZ -0.00015 -0.00001 -0.00015 0.00000 0.00000 84 3S -0.00184 -0.00035 -0.00173 -0.03434 0.23874 85 3PX -0.00019 -0.00037 -0.00131 0.00000 0.00000 86 3PY -0.00042 -0.00008 0.00003 0.00000 0.00000 87 3PZ -0.00104 -0.00013 -0.00030 0.00000 0.00000 88 4XX 0.00002 0.00000 -0.00003 -0.00135 -0.00208 89 4YY -0.00001 0.00000 0.00004 -0.00142 -0.00084 90 4ZZ 0.00000 0.00000 -0.00002 -0.00144 -0.00034 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ -0.00002 0.00000 -0.00002 0.00000 0.00000 93 4YZ -0.00001 0.00000 0.00001 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 -0.00168 0.02726 95 2S -0.00006 0.00001 -0.00006 -0.00059 0.01076 96 16 H 1S -0.00001 0.00000 0.00030 -0.00168 0.02725 97 2S -0.00014 0.00030 0.00344 -0.00059 0.01075 98 17 H 1S 0.00031 0.00000 -0.00001 -0.00168 0.02726 99 2S 0.00354 -0.00001 -0.00015 -0.00059 0.01075 81 82 83 84 85 81 2PX 0.39157 82 2PY 0.00000 0.39631 83 2PZ 0.00000 0.00000 0.39818 84 3S 0.00000 0.00000 0.00000 0.32449 85 3PX 0.10694 0.00000 0.00000 0.00000 0.09237 86 3PY 0.00000 0.10608 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.10574 0.00000 0.00000 88 4XX 0.00000 0.00000 0.00000 -0.00117 0.00000 89 4YY 0.00000 0.00000 0.00000 -0.00052 0.00000 90 4ZZ 0.00000 0.00000 0.00000 -0.00027 0.00000 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00291 0.00540 0.08794 0.03327 0.00203 95 2S 0.00212 0.00326 0.05708 0.00499 0.00244 96 16 H 1S 0.00289 0.09305 0.00031 0.03330 0.00176 97 2S 0.00164 0.06067 0.00017 0.00505 0.00137 98 17 H 1S 0.06471 0.00418 0.02737 0.03327 0.04266 99 2S 0.04269 0.00251 0.01726 0.00497 0.04425 86 87 88 89 90 86 3PY 0.08893 87 3PZ 0.00000 0.08758 88 4XX 0.00000 0.00000 0.00131 89 4YY 0.00000 0.00000 -0.00020 0.00194 90 4ZZ 0.00000 0.00000 -0.00007 -0.00024 0.00156 91 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00339 0.05746 -0.00088 -0.00090 0.00625 95 2S 0.00301 0.05799 -0.00210 -0.00223 0.00584 96 16 H 1S 0.06094 0.00018 -0.00097 0.00724 -0.00087 97 2S 0.06195 0.00013 -0.00249 0.00665 -0.00242 98 17 H 1S 0.00262 0.01761 0.00329 -0.00090 -0.00030 99 2S 0.00229 0.01691 0.00393 -0.00230 -0.00063 91 92 93 94 95 91 4XY 0.00050 92 4XZ 0.00000 0.00103 93 4YZ 0.00000 0.00000 0.00027 94 15 H 1S 0.00005 0.00057 0.00071 0.21216 95 2S 0.00001 0.00014 0.00014 0.11071 0.15080 96 16 H 1S 0.00036 0.00000 0.00004 -0.00043 -0.00644 97 2S 0.00006 0.00000 0.00001 -0.00644 -0.01760 98 17 H 1S 0.00045 0.00313 0.00013 -0.00043 -0.00645 99 2S 0.00009 0.00068 0.00003 -0.00644 -0.01759 96 97 98 99 96 16 H 1S 0.21214 97 2S 0.11072 0.15084 98 17 H 1S -0.00043 -0.00645 0.21217 99 2S -0.00645 -0.01761 0.11072 0.15080 Gross orbital populations: 1 1 1 C 1S 1.99258 2 2S 0.68279 3 2PX 0.68507 4 2PY 0.68510 5 2PZ 0.68508 6 3S 0.53041 7 3PX 0.20552 8 3PY 0.20544 9 3PZ 0.20552 10 4XX -0.00340 11 4YY -0.00192 12 4ZZ -0.00243 13 4XY 0.00926 14 4XZ 0.01024 15 4YZ 0.00728 16 2 C 1S 1.99195 17 2S 0.67839 18 2PX 0.71208 19 2PY 0.69327 20 2PZ 0.71266 21 3S 0.63812 22 3PX 0.34578 23 3PY 0.28762 24 3PZ 0.34779 25 4XX 0.00407 26 4YY -0.00276 27 4ZZ 0.00567 28 4XY 0.00843 29 4XZ 0.00659 30 4YZ 0.00570 31 3 H 1S 0.52739 32 2S 0.33611 33 4 H 1S 0.52737 34 2S 0.33611 35 5 H 1S 0.52742 36 2S 0.33607 37 6 C 1S 1.99195 38 2S 0.67838 39 2PX 0.69940 40 2PY 0.71174 41 2PZ 0.70683 42 3S 0.63815 43 3PX 0.30663 44 3PY 0.34500 45 3PZ 0.32962 46 4XX 0.00033 47 4YY 0.00665 48 4ZZ 0.00559 49 4XY 0.00719 50 4XZ 0.00550 51 4YZ 0.00246 52 7 H 1S 0.52738 53 2S 0.33610 54 8 H 1S 0.52740 55 2S 0.33610 56 9 H 1S 0.52739 57 2S 0.33610 58 10 C 1S 1.99195 59 2S 0.67839 60 2PX 0.71224 61 2PY 0.71151 62 2PZ 0.69423 63 3S 0.63814 64 3PX 0.34642 65 3PY 0.34424 66 3PZ 0.29055 67 4XX 0.00399 68 4YY 0.00665 69 4ZZ -0.00259 70 4XY 0.00514 71 4XZ 0.01019 72 4YZ 0.00432 73 11 H 1S 0.52739 74 2S 0.33611 75 12 H 1S 0.52740 76 2S 0.33610 77 13 H 1S 0.52740 78 2S 0.33610 79 14 C 1S 1.99195 80 2S 0.67838 81 2PX 0.70023 82 2PY 0.70744 83 2PZ 0.71028 84 3S 0.63817 85 3PX 0.30946 86 3PY 0.33143 87 3PZ 0.34035 88 4XX 0.00097 89 4YY 0.00652 90 4ZZ 0.00589 91 4XY 0.00431 92 4XZ 0.00781 93 4YZ 0.00220 94 15 H 1S 0.52740 95 2S 0.33610 96 16 H 1S 0.52737 97 2S 0.33610 98 17 H 1S 0.52741 99 2S 0.33610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674679 0.393155 -0.029244 -0.029265 -0.029161 0.393161 2 C 0.393155 5.140685 0.366668 0.366713 0.366644 -0.062190 3 H -0.029244 0.366668 0.584442 -0.030938 -0.030911 -0.004848 4 H -0.029265 0.366713 -0.030938 0.584419 -0.030909 0.005763 5 H -0.029161 0.366644 -0.030911 -0.030909 0.584336 -0.004879 6 C 0.393161 -0.062190 -0.004848 0.005763 -0.004879 5.140704 7 H -0.029279 -0.004914 -0.000160 -0.000056 0.004121 0.366698 8 H -0.029164 0.005759 -0.000057 -0.000197 -0.000057 0.366649 9 H -0.029221 -0.004808 0.004072 -0.000059 -0.000161 0.366676 10 C 0.393138 -0.062231 0.005767 -0.004830 -0.004906 -0.062239 11 H -0.029230 -0.004978 -0.000053 -0.000159 0.004148 -0.004740 12 H -0.029241 -0.004749 -0.000062 0.004045 -0.000162 0.005768 13 H -0.029220 0.005764 -0.000197 -0.000058 -0.000057 -0.004997 14 C 0.393115 -0.062203 -0.004868 -0.004855 0.005761 -0.062174 15 H -0.029211 -0.004883 0.004106 -0.000160 -0.000056 -0.004849 16 H -0.029279 0.005762 -0.000058 -0.000057 -0.000197 -0.004864 17 H -0.029178 -0.004842 -0.000161 0.004087 -0.000058 0.005759 7 8 9 10 11 12 1 C -0.029279 -0.029164 -0.029221 0.393138 -0.029230 -0.029241 2 C -0.004914 0.005759 -0.004808 -0.062231 -0.004978 -0.004749 3 H -0.000160 -0.000057 0.004072 0.005767 -0.000053 -0.000062 4 H -0.000056 -0.000197 -0.000059 -0.004830 -0.000159 0.004045 5 H 0.004121 -0.000057 -0.000161 -0.004906 0.004148 -0.000162 6 C 0.366698 0.366649 0.366676 -0.062239 -0.004740 0.005768 7 H 0.584452 -0.030926 -0.030923 -0.004789 0.004027 -0.000059 8 H -0.030926 0.584361 -0.030911 -0.004954 -0.000162 -0.000055 9 H -0.030923 -0.030911 0.584381 0.005765 -0.000062 -0.000197 10 C -0.004789 -0.004954 0.005765 5.140822 0.366680 0.366660 11 H 0.004027 -0.000162 -0.000062 0.366680 0.584418 -0.030914 12 H -0.000059 -0.000055 -0.000197 0.366660 -0.030914 0.584410 13 H -0.000160 0.004173 -0.000053 0.366673 -0.030928 -0.030904 14 C 0.005765 -0.004823 -0.004897 -0.062219 0.005765 -0.004991 15 H -0.000058 -0.000161 0.004101 0.005764 -0.000197 -0.000053 16 H -0.000057 0.004079 -0.000160 -0.004805 -0.000059 -0.000159 17 H -0.000197 -0.000059 -0.000056 -0.004930 -0.000056 0.004163 13 14 15 16 17 1 C -0.029220 0.393115 -0.029211 -0.029279 -0.029178 2 C 0.005764 -0.062203 -0.004883 0.005762 -0.004842 3 H -0.000197 -0.004868 0.004106 -0.000058 -0.000161 4 H -0.000058 -0.004855 -0.000160 -0.000057 0.004087 5 H -0.000057 0.005761 -0.000056 -0.000197 -0.000058 6 C -0.004997 -0.062174 -0.004849 -0.004864 0.005759 7 H -0.000160 0.005765 -0.000058 -0.000057 -0.000197 8 H 0.004173 -0.004823 -0.000161 0.004079 -0.000059 9 H -0.000053 -0.004897 0.004101 -0.000160 -0.000056 10 C 0.366673 -0.062219 0.005764 -0.004805 -0.004930 11 H -0.030928 0.005765 -0.000197 -0.000059 -0.000056 12 H -0.030904 -0.004991 -0.000053 -0.000159 0.004163 13 H 0.584396 -0.004747 -0.000061 0.004035 -0.000162 14 C -0.004747 5.140753 0.366655 0.366719 0.366644 15 H -0.000061 0.366655 0.584389 -0.030916 -0.030911 16 H 0.004035 0.366719 -0.030916 0.584422 -0.030935 17 H -0.000162 0.366644 -0.030911 -0.030935 0.584397 Mulliken atomic charges: 1 1 C 0.103444 2 C -0.435353 3 H 0.136502 4 H 0.136516 5 H 0.136505 6 C -0.435396 7 H 0.136515 8 H 0.136502 9 H 0.136512 10 C -0.435365 11 H 0.136497 12 H 0.136500 13 H 0.136500 14 C -0.435400 15 H 0.136502 16 H 0.136527 17 H 0.136492 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103444 2 C -0.025830 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.025868 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.025868 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.025879 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.135319 2 C 0.063885 3 H -0.032566 4 H -0.032525 5 H -0.032603 6 C 0.063887 7 H -0.032559 8 H -0.032573 9 H -0.032553 10 C 0.063806 11 H -0.032554 12 H -0.032583 13 H -0.032560 14 C 0.063863 15 H -0.032608 16 H -0.032502 17 H -0.032575 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135319 2 C -0.033810 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.033798 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.033890 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.033821 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 487.0639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0493 YY= -35.0492 ZZ= -35.0508 XY= -0.0002 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= 0.0006 ZZ= -0.0010 XY= -0.0002 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1786 YYY= -2.5176 ZZZ= -2.1804 XYY= 1.1104 XXY= 1.3917 XXZ= 1.7778 XZZ= -0.9319 YZZ= 1.1258 YYZ= 0.4005 XYZ= 0.2300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.4059 YYYY= -224.6057 ZZZZ= -224.7774 XXXY= 0.4927 XXXZ= -0.4979 YYYX= -0.3458 YYYZ= -0.0771 ZZZX= 0.1884 ZZZY= -0.6321 XXYY= -75.2576 XXZZ= -75.0178 YYZZ= -75.7708 XXYZ= 0.7116 YYXZ= 0.3116 ZZXY= -0.1490 N-N= 1.976646915816D+02 E-N=-8.514698283403D+02 KE= 1.957295099146D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19236 15.89205 2 (A)--O -10.16764 15.88321 3 (A)--O -10.16764 15.88319 4 (A)--O -10.16764 15.88257 5 (A)--O -10.16762 15.88087 6 (A)--O -0.81216 1.31155 7 (A)--O -0.67746 1.32010 8 (A)--O -0.67745 1.32015 9 (A)--O -0.67742 1.32019 10 (A)--O -0.52749 1.33725 11 (A)--O -0.44120 0.94620 12 (A)--O -0.44117 0.94621 13 (A)--O -0.44116 0.94624 14 (A)--O -0.39454 0.96308 15 (A)--O -0.39450 0.96314 16 (A)--O -0.35855 1.06422 17 (A)--O -0.35854 1.06425 18 (A)--O -0.35853 1.06425 19 (A)--O -0.31477 1.29198 20 (A)--O -0.31475 1.29198 21 (A)--O -0.31471 1.29205 22 (A)--V 0.07583 0.85878 23 (A)--V 0.13963 0.94379 24 (A)--V 0.13964 0.94373 25 (A)--V 0.13968 0.94390 26 (A)--V 0.16456 1.09812 27 (A)--V 0.16458 1.09813 28 (A)--V 0.16461 1.09822 29 (A)--V 0.17948 0.89247 30 (A)--V 0.17951 0.89246 31 (A)--V 0.21856 1.68561 32 (A)--V 0.22623 1.04107 33 (A)--V 0.22625 1.04119 34 (A)--V 0.22626 1.04113 35 (A)--V 0.25180 1.29088 36 (A)--V 0.25183 1.29077 37 (A)--V 0.25185 1.29082 38 (A)--V 0.51378 1.86431 39 (A)--V 0.51382 1.86693 40 (A)--V 0.51385 1.86839 41 (A)--V 0.51603 1.62952 42 (A)--V 0.51609 1.63238 43 (A)--V 0.62114 3.01015 44 (A)--V 0.65798 1.82681 45 (A)--V 0.65800 1.82689 46 (A)--V 0.65802 1.82692 47 (A)--V 0.74499 2.60752 48 (A)--V 0.74505 2.60768 49 (A)--V 0.74506 2.60757 50 (A)--V 0.87031 2.63590 51 (A)--V 0.87033 2.63616 52 (A)--V 0.87034 2.63612 53 (A)--V 0.90481 1.90909 54 (A)--V 0.90500 1.90538 55 (A)--V 0.90510 1.90637 56 (A)--V 0.90983 2.55688 57 (A)--V 0.92854 2.64357 58 (A)--V 0.92858 2.64362 59 (A)--V 0.92859 2.64363 60 (A)--V 0.95321 2.59298 61 (A)--V 0.95323 2.59285 62 (A)--V 0.95420 2.06732 63 (A)--V 0.99248 2.71216 64 (A)--V 0.99251 2.71210 65 (A)--V 0.99254 2.71199 66 (A)--V 1.40593 2.57631 67 (A)--V 1.40598 2.57640 68 (A)--V 1.48681 2.49537 69 (A)--V 1.48696 2.49555 70 (A)--V 1.48718 2.49578 71 (A)--V 1.70063 2.75806 72 (A)--V 1.73279 2.90360 73 (A)--V 1.73283 2.90365 74 (A)--V 1.73283 2.90365 75 (A)--V 1.86835 3.34193 76 (A)--V 1.86837 3.34187 77 (A)--V 1.86846 3.34202 78 (A)--V 2.08693 3.34255 79 (A)--V 2.08711 3.34289 80 (A)--V 2.10929 3.29618 81 (A)--V 2.10944 3.29658 82 (A)--V 2.10951 3.29677 83 (A)--V 2.24339 3.91191 84 (A)--V 2.24904 3.59839 85 (A)--V 2.24912 3.59834 86 (A)--V 2.24915 3.59837 87 (A)--V 2.27009 3.62225 88 (A)--V 2.27009 3.62225 89 (A)--V 2.27011 3.62225 90 (A)--V 2.58939 3.92958 91 (A)--V 2.58950 3.92974 92 (A)--V 2.71309 4.30138 93 (A)--V 2.71315 4.30155 94 (A)--V 2.71323 4.30162 95 (A)--V 4.16072 10.15577 96 (A)--V 4.31180 10.30866 97 (A)--V 4.31182 10.30861 98 (A)--V 4.31184 10.30865 99 (A)--V 4.66440 10.63523 Total kinetic energy from orbitals= 1.957295099146D+02 Exact polarizability: 54.078 -0.001 54.077 0.001 0.000 54.077 Approx polarizability: 71.991 -0.002 71.989 0.001 0.000 71.990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062606 -0.000039540 0.000032671 2 6 0.000004281 0.000086981 0.000076745 3 1 -0.000003981 0.000007278 0.000024050 4 1 0.000023453 -0.000006985 -0.000011718 5 1 -0.000013861 -0.000046054 -0.000020191 6 6 0.000050905 0.000000287 -0.000074038 7 1 -0.000045409 -0.000008006 -0.000026788 8 1 -0.000005052 0.000036878 0.000067760 9 1 0.000036191 0.000001309 -0.000004988 10 6 0.000020796 -0.000000950 -0.000044228 11 1 -0.000017082 0.000025726 -0.000042532 12 1 0.000016389 -0.000058916 0.000003567 13 1 -0.000001196 -0.000005014 0.000090701 14 6 -0.000041175 0.000003951 -0.000044594 15 1 -0.000001539 0.000019966 -0.000014021 16 1 0.000007661 0.000003949 -0.000023217 17 1 0.000032224 -0.000020859 0.000010819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090701 RMS 0.000035978 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6646915816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 197.6646915816 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -197.773078465 A.U. after 8 cycles Convg = 0.5762D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 **** Warning!!: The largest alpha MO coefficient is 0.10725848D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 54.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19237 -10.17067 -10.16823 -10.16695 -10.16473 Alpha occ. eigenvalues -- -0.81219 -0.67946 -0.67741 -0.67549 -0.52749 Alpha occ. eigenvalues -- -0.44160 -0.44126 -0.44084 -0.39467 -0.39456 Alpha occ. eigenvalues -- -0.35937 -0.35839 -0.35766 -0.31503 -0.31471 Alpha occ. eigenvalues -- -0.31443 Alpha virt. eigenvalues -- 0.07569 0.13743 0.13949 0.14166 0.16189 Alpha virt. eigenvalues -- 0.16453 0.16733 0.17928 0.17960 0.21848 Alpha virt. eigenvalues -- 0.22597 0.22656 0.22668 0.25077 0.25186 Alpha virt. eigenvalues -- 0.25297 0.51291 0.51310 0.51426 0.51638 Alpha virt. eigenvalues -- 0.51682 0.62112 0.65744 0.65804 0.65853 Alpha virt. eigenvalues -- 0.74469 0.74502 0.74540 0.86925 0.87020 Alpha virt. eigenvalues -- 0.87132 0.90367 0.90467 0.90637 0.90976 Alpha virt. eigenvalues -- 0.92692 0.92847 0.93034 0.95336 0.95339 Alpha virt. eigenvalues -- 0.95415 0.98971 0.99263 0.99538 1.40591 Alpha virt. eigenvalues -- 1.40597 1.48510 1.48705 1.48878 1.70063 Alpha virt. eigenvalues -- 1.73181 1.73279 1.73382 1.86755 1.86846 Alpha virt. eigenvalues -- 1.86915 2.08689 2.08703 2.10900 2.10933 Alpha virt. eigenvalues -- 2.10999 2.24338 2.24793 2.24894 2.25014 Alpha virt. eigenvalues -- 2.26917 2.27022 2.27117 2.58939 2.58950 Alpha virt. eigenvalues -- 2.71216 2.71318 2.71412 4.16069 4.30963 Alpha virt. eigenvalues -- 4.31188 4.31394 4.66439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674968 0.393592 -0.029229 -0.028967 -0.029548 0.390998 2 C 0.393592 5.139492 0.367172 0.368849 0.364617 -0.062307 3 H -0.029229 0.367172 0.581977 -0.030048 -0.031467 -0.004897 4 H -0.028967 0.368849 -0.030048 0.573858 -0.030870 0.005736 5 H -0.029548 0.364617 -0.031467 -0.030870 0.593791 -0.005083 6 C 0.390998 -0.062307 -0.004897 0.005736 -0.005083 5.146712 7 H -0.029377 -0.004927 -0.000162 -0.000060 0.004242 0.364176 8 H -0.029013 0.005784 -0.000057 -0.000195 -0.000061 0.365768 9 H -0.028918 -0.004671 0.004083 -0.000059 -0.000163 0.366729 10 C 0.392713 -0.062222 0.005758 -0.004735 -0.005068 -0.062423 11 H -0.029516 -0.005075 -0.000057 -0.000158 0.004237 -0.004893 12 H -0.028845 -0.004594 -0.000058 0.003954 -0.000162 0.005748 13 H -0.029258 0.005774 -0.000197 -0.000054 -0.000060 -0.005064 14 C 0.394940 -0.062017 -0.004816 -0.004701 0.005778 -0.062175 15 H -0.029360 -0.004943 0.004042 -0.000158 -0.000054 -0.004972 16 H -0.029583 0.005751 -0.000056 -0.000053 -0.000200 -0.005042 17 H -0.029044 -0.004799 -0.000159 0.003952 -0.000053 0.005719 7 8 9 10 11 12 1 C -0.029377 -0.029013 -0.028918 0.392713 -0.029516 -0.028845 2 C -0.004927 0.005784 -0.004671 -0.062222 -0.005075 -0.004594 3 H -0.000162 -0.000057 0.004083 0.005758 -0.000057 -0.000058 4 H -0.000060 -0.000195 -0.000059 -0.004735 -0.000158 0.003954 5 H 0.004242 -0.000061 -0.000163 -0.005068 0.004237 -0.000162 6 C 0.364176 0.365768 0.366729 -0.062423 -0.004893 0.005748 7 H 0.596379 -0.031867 -0.031543 -0.004823 0.004163 -0.000064 8 H -0.031867 0.588728 -0.030991 -0.004895 -0.000164 -0.000057 9 H -0.031543 -0.030991 0.584311 0.005780 -0.000066 -0.000194 10 C -0.004823 -0.004895 0.005780 5.142090 0.364502 0.368665 11 H 0.004163 -0.000164 -0.000066 0.364502 0.594656 -0.030889 12 H -0.000064 -0.000057 -0.000194 0.368665 -0.030889 0.574622 13 H -0.000162 0.004243 -0.000055 0.366082 -0.031828 -0.030354 14 C 0.005804 -0.004699 -0.004720 -0.062104 0.005789 -0.004788 15 H -0.000057 -0.000162 0.004086 0.005742 -0.000199 -0.000049 16 H -0.000057 0.004103 -0.000160 -0.004943 -0.000059 -0.000158 17 H -0.000197 -0.000060 -0.000055 -0.004907 -0.000051 0.004044 13 14 15 16 17 1 C -0.029258 0.394940 -0.029360 -0.029583 -0.029044 2 C 0.005774 -0.062017 -0.004943 0.005751 -0.004799 3 H -0.000197 -0.004816 0.004042 -0.000056 -0.000159 4 H -0.000054 -0.004701 -0.000158 -0.000053 0.003952 5 H -0.000060 0.005778 -0.000054 -0.000200 -0.000053 6 C -0.005064 -0.062175 -0.004972 -0.005042 0.005719 7 H -0.000162 0.005804 -0.000057 -0.000057 -0.000197 8 H 0.004243 -0.004699 -0.000162 0.004103 -0.000060 9 H -0.000055 -0.004720 0.004086 -0.000160 -0.000055 10 C 0.366082 -0.062104 0.005742 -0.004943 -0.004907 11 H -0.031828 0.005789 -0.000199 -0.000059 -0.000051 12 H -0.030354 -0.004788 -0.000049 -0.000158 0.004044 13 H 0.587269 -0.004708 -0.000062 0.004027 -0.000160 14 C -0.004708 5.135438 0.367414 0.366574 0.369014 15 H -0.000062 0.367414 0.580482 -0.030891 -0.029984 16 H 0.004027 0.366574 -0.030891 0.584896 -0.030322 17 H -0.000160 0.369014 -0.029984 -0.030322 0.572451 Mulliken atomic charges: 1 1 C 0.103447 2 C -0.435477 3 H 0.138169 4 H 0.143710 5 H 0.130123 6 C -0.434731 7 H 0.128532 8 H 0.133595 9 H 0.136604 10 C -0.435211 11 H 0.129608 12 H 0.143179 13 H 0.134566 14 C -0.436024 15 H 0.139124 16 H 0.136173 17 H 0.144613 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103447 2 C -0.023475 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.035999 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.027859 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.016114 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.135399 2 C 0.063309 3 H -0.031095 4 H -0.026676 5 H -0.037530 6 C 0.066236 7 H -0.039452 8 H -0.035432 9 H -0.033031 10 C 0.064253 11 H -0.038129 12 H -0.027386 13 H -0.034187 14 C 0.061498 15 H -0.029973 16 H -0.032226 17 H -0.025578 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135399 2 C -0.031992 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.041680 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.035449 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.026278 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 487.0654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2597 Y= -0.0001 Z= -0.0002 Tot= 0.2597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0476 YY= -35.0678 ZZ= -35.0358 XY= -0.0229 XZ= -0.0286 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0028 YY= -0.0174 ZZ= 0.0146 XY= -0.0229 XZ= -0.0286 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4062 YYY= -2.4886 ZZZ= -2.1976 XYY= 0.7143 XXY= 1.3483 XXZ= 1.8193 XZZ= -1.3488 YZZ= 1.1386 YYZ= 0.3741 XYZ= 0.1674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.4306 YYYY= -224.7732 ZZZZ= -224.6428 XXXY= 0.6250 XXXZ= -0.3261 YYYX= -0.5916 YYYZ= -0.0939 ZZZX= -0.0669 ZZZY= -0.6522 XXYY= -75.1604 XXZZ= -75.0954 YYZZ= -75.7768 XXYZ= 0.7309 YYXZ= 0.2894 ZZXY= -0.1193 N-N= 1.976646915816D+02 E-N=-8.514696482770D+02 KE= 1.957295009358D+02 Exact polarizability: 54.069 0.066 54.127 0.086 0.011 54.028 Approx polarizability: 71.987 0.098 72.072 0.128 0.018 71.926 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272633 -0.000059542 0.000053374 2 6 -0.000237377 -0.000041699 -0.000081495 3 1 -0.000120471 -0.000036283 0.000073807 4 1 0.000182149 -0.000040405 -0.000191222 5 1 0.000188568 0.000127164 0.000163281 6 6 -0.000024314 0.000039415 -0.000066724 7 1 0.000269644 0.000159192 0.000128552 8 1 -0.000109732 -0.000163975 -0.000045511 9 1 -0.000059573 0.000018974 -0.000019716 10 6 -0.000115611 0.000021233 0.000006436 11 1 0.000208658 0.000175221 0.000082923 12 1 0.000168603 -0.000060549 -0.000090132 13 1 -0.000176491 -0.000112540 0.000026744 14 6 -0.000034457 0.000007847 0.000018609 15 1 -0.000042569 -0.000003425 0.000107877 16 1 -0.000034896 0.000009670 0.000017234 17 1 0.000210502 -0.000040298 -0.000184036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272633 RMS 0.000122006 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6646915816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 197.6646915816 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -197.773078484 A.U. after 8 cycles Convg = 0.5679D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 **** Warning!!: The largest alpha MO coefficient is 0.10725838D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19237 -10.17057 -10.16835 -10.16704 -10.16463 Alpha occ. eigenvalues -- -0.81219 -0.67943 -0.67750 -0.67544 -0.52749 Alpha occ. eigenvalues -- -0.44160 -0.44123 -0.44086 -0.39466 -0.39457 Alpha occ. eigenvalues -- -0.35939 -0.35837 -0.35766 -0.31503 -0.31472 Alpha occ. eigenvalues -- -0.31440 Alpha virt. eigenvalues -- 0.07569 0.13740 0.13959 0.14160 0.16193 Alpha virt. eigenvalues -- 0.16439 0.16741 0.17929 0.17958 0.21848 Alpha virt. eigenvalues -- 0.22595 0.22657 0.22669 0.25078 0.25184 Alpha virt. eigenvalues -- 0.25299 0.51286 0.51307 0.51444 0.51613 Alpha virt. eigenvalues -- 0.51698 0.62113 0.65747 0.65801 0.65853 Alpha virt. eigenvalues -- 0.74471 0.74501 0.74540 0.86924 0.87023 Alpha virt. eigenvalues -- 0.87130 0.90357 0.90478 0.90636 0.90975 Alpha virt. eigenvalues -- 0.92683 0.92858 0.93031 0.95335 0.95340 Alpha virt. eigenvalues -- 0.95416 0.98975 0.99251 0.99546 1.40592 Alpha virt. eigenvalues -- 1.40596 1.48508 1.48695 1.48891 1.70063 Alpha virt. eigenvalues -- 1.73177 1.73283 1.73382 1.86756 1.86843 Alpha virt. eigenvalues -- 1.86916 2.08680 2.08712 2.10887 2.10945 Alpha virt. eigenvalues -- 2.11000 2.24338 2.24790 2.24895 2.25015 Alpha virt. eigenvalues -- 2.26916 2.27022 2.27118 2.58939 2.58950 Alpha virt. eigenvalues -- 2.71215 2.71313 2.71418 4.16069 4.30968 Alpha virt. eigenvalues -- 4.31179 4.31399 4.66439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674972 0.392661 -0.029258 -0.029557 -0.028773 0.395044 2 C 0.392661 5.142149 0.366165 0.364427 0.368560 -0.062071 3 H -0.029258 0.366165 0.586904 -0.031838 -0.030358 -0.004798 4 H -0.029557 0.364427 -0.031838 0.595164 -0.030944 0.005789 5 H -0.028773 0.368560 -0.030358 -0.030944 0.575008 -0.004680 6 C 0.395044 -0.062071 -0.004798 0.005789 -0.004680 5.135205 7 H -0.029166 -0.004900 -0.000159 -0.000051 0.004004 0.369010 8 H -0.029307 0.005737 -0.000058 -0.000199 -0.000053 0.367491 9 H -0.029519 -0.004948 0.004061 -0.000059 -0.000160 0.366615 10 C 0.393510 -0.062243 0.005776 -0.004927 -0.004749 -0.062051 11 H -0.028940 -0.004883 -0.000050 -0.000159 0.004062 -0.004591 12 H -0.029635 -0.004909 -0.000065 0.004139 -0.000163 0.005787 13 H -0.029179 0.005755 -0.000197 -0.000061 -0.000053 -0.004932 14 C 0.391027 -0.062385 -0.004921 -0.005014 0.005744 -0.062167 15 H -0.029056 -0.004826 0.004172 -0.000163 -0.000058 -0.004722 16 H -0.028971 0.005775 -0.000059 -0.000062 -0.000194 -0.004684 17 H -0.029297 -0.004886 -0.000163 0.004227 -0.000063 0.005799 7 8 9 10 11 12 1 C -0.029166 -0.029307 -0.029519 0.393510 -0.028940 -0.029635 2 C -0.004900 0.005737 -0.004948 -0.062243 -0.004883 -0.004909 3 H -0.000159 -0.000058 0.004061 0.005776 -0.000050 -0.000065 4 H -0.000051 -0.000199 -0.000059 -0.004927 -0.000159 0.004139 5 H 0.004004 -0.000053 -0.000160 -0.004749 0.004062 -0.000163 6 C 0.369010 0.367491 0.366615 -0.062051 -0.004591 0.005787 7 H 0.572786 -0.029997 -0.030308 -0.004757 0.003897 -0.000055 8 H -0.029997 0.580030 -0.030834 -0.005015 -0.000159 -0.000053 9 H -0.030308 -0.030834 0.584442 0.005752 -0.000057 -0.000200 10 C -0.004757 -0.005015 0.005752 5.139820 0.368724 0.364533 11 H 0.003897 -0.000159 -0.000057 0.368724 0.574344 -0.030935 12 H -0.000055 -0.000053 -0.000200 0.364533 -0.030935 0.594341 13 H -0.000157 0.004105 -0.000051 0.367261 -0.030037 -0.031455 14 C 0.005725 -0.004942 -0.005073 -0.062331 0.005740 -0.005200 15 H -0.000059 -0.000162 0.004118 0.005786 -0.000195 -0.000057 16 H -0.000056 0.004059 -0.000160 -0.004671 -0.000059 -0.000160 17 H -0.000197 -0.000058 -0.000056 -0.004951 -0.000060 0.004288 13 14 15 16 17 1 C -0.029179 0.391027 -0.029056 -0.028971 -0.029297 2 C 0.005755 -0.062385 -0.004826 0.005775 -0.004886 3 H -0.000197 -0.004921 0.004172 -0.000059 -0.000163 4 H -0.000061 -0.005014 -0.000163 -0.000062 0.004227 5 H -0.000053 0.005744 -0.000058 -0.000194 -0.000063 6 C -0.004932 -0.062167 -0.004722 -0.004684 0.005799 7 H -0.000157 0.005725 -0.000059 -0.000056 -0.000197 8 H 0.004105 -0.004942 -0.000162 0.004059 -0.000058 9 H -0.000051 -0.005073 0.004118 -0.000160 -0.000056 10 C 0.367261 -0.062331 0.005786 -0.004671 -0.004951 11 H -0.030037 0.005740 -0.000195 -0.000059 -0.000060 12 H -0.031455 -0.005200 -0.000057 -0.000160 0.004288 13 H 0.581522 -0.004785 -0.000061 0.004044 -0.000164 14 C -0.004785 5.146560 0.365865 0.366857 0.364055 15 H -0.000061 0.365865 0.588325 -0.030943 -0.031849 16 H 0.004044 0.366857 -0.030943 0.583938 -0.031553 17 H -0.000164 0.364055 -0.031849 -0.031553 0.596616 Mulliken atomic charges: 1 1 C 0.103446 2 C -0.435178 3 H 0.134847 4 H 0.129288 5 H 0.142870 6 C -0.436043 7 H 0.144441 8 H 0.139413 9 H 0.136437 10 C -0.435468 11 H 0.143357 12 H 0.129801 13 H 0.138445 14 C -0.434754 15 H 0.133885 16 H 0.136899 17 H 0.128313 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103446 2 C -0.028172 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.015752 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.023864 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.035658 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.135396 2 C 0.064431 3 H -0.033998 4 H -0.038390 5 H -0.027669 6 C 0.061408 7 H -0.025698 8 H -0.029696 9 H -0.032037 10 C 0.063304 11 H -0.026990 12 H -0.037784 13 H -0.030888 14 C 0.066159 15 H -0.035212 16 H -0.032739 17 H -0.039597 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135396 2 C -0.035627 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.026023 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.032358 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.041389 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 487.0654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2598 Y= -0.0001 Z= -0.0002 Tot= 0.2598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0540 YY= -35.0310 ZZ= -35.0663 XY= 0.0222 XZ= 0.0293 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0036 YY= 0.0194 ZZ= -0.0158 XY= 0.0222 XZ= 0.0293 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0492 YYY= -2.5481 ZZZ= -2.1650 XYY= 1.5062 XXY= 1.4340 XXZ= 1.7349 XZZ= -0.5147 YZZ= 1.1123 YYZ= 0.4260 XYZ= 0.2925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.4122 YYYY= -224.4423 ZZZZ= -224.9178 XXXY= 0.3578 XXXZ= -0.6674 YYYX= -0.1002 YYYZ= -0.0624 ZZZX= 0.4439 ZZZY= -0.6138 XXYY= -75.3595 XXZZ= -74.9448 YYZZ= -75.7659 XXYZ= 0.6916 YYXZ= 0.3345 ZZXY= -0.1791 N-N= 1.976646915816D+02 E-N=-8.514696460305D+02 KE= 1.957295008219D+02 Exact polarizability: 54.087 -0.067 54.020 -0.085 -0.011 54.118 Approx polarizability: 72.013 -0.100 71.912 -0.126 -0.015 72.059 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239451 -0.000058654 0.000052932 2 6 0.000070421 -0.000000717 -0.000084100 3 1 0.000070354 0.000019524 -0.000082996 4 1 -0.000184340 0.000095837 0.000204639 5 1 -0.000121123 -0.000135374 -0.000071780 6 6 0.000143867 0.000078669 0.000031676 7 1 -0.000173555 -0.000230102 -0.000108702 8 1 -0.000022508 0.000119277 -0.000008943 9 1 0.000054193 0.000055809 0.000010438 10 6 0.000194331 0.000027390 -0.000028109 11 1 -0.000108418 -0.000193340 -0.000136798 12 1 -0.000184185 0.000103624 0.000210247 13 1 0.000004179 0.000077080 0.000005491 14 6 0.000143786 -0.000081386 -0.000042134 15 1 0.000061119 0.000004767 -0.000153639 16 1 0.000077924 0.000012020 -0.000029297 17 1 -0.000265497 0.000105578 0.000231075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265497 RMS 0.000121697 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6646915816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 197.6646915816 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -197.773078352 A.U. after 8 cycles Convg = 0.5154D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 **** Warning!!: The largest alpha MO coefficient is 0.10725840D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19237 -10.17130 -10.16683 -10.16672 -10.16574 Alpha occ. eigenvalues -- -0.81219 -0.67973 -0.67663 -0.67599 -0.52750 Alpha occ. eigenvalues -- -0.44154 -0.44140 -0.44077 -0.39464 -0.39458 Alpha occ. eigenvalues -- -0.35908 -0.35877 -0.35756 -0.31510 -0.31457 Alpha occ. eigenvalues -- -0.31449 Alpha virt. eigenvalues -- 0.07568 0.13794 0.13866 0.14196 0.16162 Alpha virt. eigenvalues -- 0.16558 0.16656 0.17939 0.17949 0.21848 Alpha virt. eigenvalues -- 0.22617 0.22636 0.22667 0.25068 0.25228 Alpha virt. eigenvalues -- 0.25263 0.51300 0.51319 0.51398 0.51638 Alpha virt. eigenvalues -- 0.51692 0.62112 0.65742 0.65820 0.65839 Alpha virt. eigenvalues -- 0.74467 0.74514 0.74530 0.86950 0.86979 Alpha virt. eigenvalues -- 0.87148 0.90383 0.90431 0.90657 0.90975 Alpha virt. eigenvalues -- 0.92732 0.92787 0.93055 0.95335 0.95338 Alpha virt. eigenvalues -- 0.95415 0.98940 0.99371 0.99462 1.40592 Alpha virt. eigenvalues -- 1.40597 1.48483 1.48779 1.48832 1.70063 Alpha virt. eigenvalues -- 1.73207 1.73237 1.73397 1.86753 1.86869 Alpha virt. eigenvalues -- 1.86893 2.08685 2.08706 2.10901 2.10929 Alpha virt. eigenvalues -- 2.11002 2.24338 2.24819 2.24844 2.25038 Alpha virt. eigenvalues -- 2.26950 2.26980 2.27126 2.58939 2.58950 Alpha virt. eigenvalues -- 2.71201 2.71359 2.71385 4.16069 4.30939 Alpha virt. eigenvalues -- 4.31267 4.31340 4.66439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674972 0.390517 -0.029066 -0.029074 -0.029098 0.393681 2 C 0.390517 5.147949 0.365550 0.365665 0.364792 -0.062329 3 H -0.029066 0.365550 0.589937 -0.031430 -0.031669 -0.004753 4 H -0.029074 0.365665 -0.031430 0.589585 -0.031644 0.005792 5 H -0.029098 0.364792 -0.031669 -0.031644 0.593231 -0.004824 6 C 0.393681 -0.062329 -0.004753 0.005792 -0.004824 5.139276 7 H -0.029563 -0.005089 -0.000162 -0.000059 0.004217 0.365423 8 H -0.028804 0.005727 -0.000059 -0.000194 -0.000060 0.369206 9 H -0.029387 -0.004935 0.004137 -0.000061 -0.000163 0.366140 10 C 0.393720 -0.062365 0.005796 -0.004730 -0.004849 -0.062159 11 H -0.029524 -0.005159 -0.000056 -0.000160 0.004243 -0.004838 12 H -0.029400 -0.004874 -0.000063 0.004106 -0.000164 0.005768 13 H -0.028867 0.005731 -0.000195 -0.000060 -0.000060 -0.004854 14 C 0.394324 -0.062290 -0.004750 -0.004735 0.005797 -0.062034 15 H -0.029463 -0.005048 0.004158 -0.000162 -0.000058 -0.004940 16 H -0.028997 0.005723 -0.000059 -0.000059 -0.000195 -0.004758 17 H -0.029417 -0.005003 -0.000162 0.004136 -0.000059 0.005755 7 8 9 10 11 12 1 C -0.029563 -0.028804 -0.029387 0.393720 -0.029524 -0.029400 2 C -0.005089 0.005727 -0.004935 -0.062365 -0.005159 -0.004874 3 H -0.000162 -0.000059 0.004137 0.005796 -0.000056 -0.000063 4 H -0.000059 -0.000194 -0.000061 -0.004730 -0.000160 0.004106 5 H 0.004217 -0.000060 -0.000163 -0.004849 0.004243 -0.000164 6 C 0.365423 0.369206 0.366140 -0.062159 -0.004838 0.005768 7 H 0.590433 -0.030490 -0.031601 -0.004883 0.004063 -0.000061 8 H -0.030490 0.571661 -0.030230 -0.004808 -0.000161 -0.000050 9 H -0.031601 -0.030230 0.586889 0.005767 -0.000063 -0.000198 10 C -0.004883 -0.004808 0.005767 5.139213 0.365407 0.366217 11 H 0.004063 -0.000161 -0.000063 0.365407 0.590392 -0.031566 12 H -0.000061 -0.000050 -0.000198 0.366217 -0.031566 0.586460 13 H -0.000159 0.004041 -0.000048 0.369238 -0.030495 -0.030194 14 C 0.005775 -0.004666 -0.004931 -0.062070 0.005774 -0.005024 15 H -0.000058 -0.000160 0.004094 0.005760 -0.000199 -0.000053 16 H -0.000052 0.003937 -0.000158 -0.004700 -0.000053 -0.000157 17 H -0.000199 -0.000054 -0.000056 -0.005015 -0.000056 0.004151 13 14 15 16 17 1 C -0.028867 0.394324 -0.029463 -0.028997 -0.029417 2 C 0.005731 -0.062290 -0.005048 0.005723 -0.005003 3 H -0.000195 -0.004750 0.004158 -0.000059 -0.000162 4 H -0.000060 -0.004735 -0.000162 -0.000059 0.004136 5 H -0.000060 0.005797 -0.000058 -0.000195 -0.000059 6 C -0.004854 -0.062034 -0.004940 -0.004758 0.005755 7 H -0.000159 0.005775 -0.000058 -0.000052 -0.000199 8 H 0.004041 -0.004666 -0.000160 0.003937 -0.000054 9 H -0.000048 -0.004931 0.004094 -0.000158 -0.000056 10 C 0.369238 -0.062070 0.005760 -0.004700 -0.005015 11 H -0.030495 0.005774 -0.000199 -0.000053 -0.000056 12 H -0.030194 -0.005024 -0.000053 -0.000157 0.004151 13 H 0.571647 -0.004596 -0.000056 0.003893 -0.000160 14 C -0.004596 5.137293 0.366236 0.369390 0.366299 15 H -0.000056 0.366236 0.586257 -0.030219 -0.031303 16 H 0.003893 0.369390 -0.030219 0.571021 -0.030213 17 H -0.000160 0.366299 -0.031303 -0.030213 0.585906 Mulliken atomic charges: 1 1 C 0.103446 2 C -0.434559 3 H 0.132846 4 H 0.133082 5 H 0.130563 6 C -0.435552 7 H 0.132466 8 H 0.145163 9 H 0.134805 10 C -0.435540 11 H 0.132452 12 H 0.135103 13 H 0.145193 14 C -0.435792 15 H 0.135216 16 H 0.145658 17 H 0.135450 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103446 2 C -0.038068 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.023118 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.022792 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.019469 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.135393 2 C 0.066766 3 H -0.036131 4 H -0.035922 5 H -0.037982 6 C 0.063181 7 H -0.035611 8 H -0.025546 9 H -0.033748 10 C 0.063046 11 H -0.035584 12 H -0.033513 13 H -0.025478 14 C 0.062310 15 H -0.033259 16 H -0.024893 17 H -0.033031 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135393 2 C -0.043269 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.031723 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.031529 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.028872 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 487.0654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2594 Z= 0.0000 Tot= 0.2594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0719 YY= -35.0102 ZZ= -35.0691 XY= -0.0186 XZ= -0.0037 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0215 YY= 0.0403 ZZ= -0.0187 XY= -0.0186 XZ= -0.0037 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2220 YYY= -3.8084 ZZZ= -2.1252 XYY= 1.1392 XXY= 0.9959 XXZ= 1.7151 XZZ= -0.9186 YZZ= 0.7746 YYZ= 0.4075 XYZ= 0.2036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.6140 YYYY= -224.8194 ZZZZ= -224.9438 XXXY= 0.4005 XXXZ= -0.5145 YYYX= -0.2437 YYYZ= -0.0385 ZZZX= 0.1683 ZZZY= -0.7842 XXYY= -75.0742 XXZZ= -75.0799 YYZZ= -75.6133 XXYZ= 0.8008 YYXZ= 0.3325 ZZXY= -0.2296 N-N= 1.976646915816D+02 E-N=-8.514696489322D+02 KE= 1.957295003742D+02 Exact polarizability: 54.142 0.052 53.957 0.012 0.019 54.126 Approx polarizability: 72.093 0.078 71.820 0.018 0.029 72.072 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011761 -0.000328350 0.000048280 2 6 -0.000108132 -0.000064360 -0.000085670 3 1 -0.000061885 -0.000015024 -0.000172084 4 1 -0.000133358 0.000013181 0.000087041 5 1 0.000244194 0.000088217 0.000142032 6 6 0.000039165 -0.000080659 -0.000000701 7 1 0.000176067 -0.000030392 0.000099069 8 1 -0.000137353 0.000283590 -0.000066886 9 1 -0.000035688 -0.000045754 -0.000080157 10 6 0.000030388 -0.000114028 -0.000032762 11 1 0.000202158 -0.000000555 0.000012975 12 1 -0.000067178 -0.000067114 0.000076533 13 1 -0.000170581 0.000287329 0.000002508 14 6 0.000092581 -0.000151325 0.000012758 15 1 0.000034940 -0.000069193 -0.000078684 16 1 -0.000061309 0.000337148 -0.000034421 17 1 -0.000032248 -0.000042712 0.000070169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337148 RMS 0.000124962 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6646915816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 197.6646915816 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -197.773078591 A.U. after 8 cycles Convg = 0.5766D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 **** Warning!!: The largest alpha MO coefficient is 0.10725846D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19237 -10.16956 -10.16855 -10.16847 -10.16400 Alpha occ. eigenvalues -- -0.81219 -0.67892 -0.67824 -0.67520 -0.52749 Alpha occ. eigenvalues -- -0.44162 -0.44110 -0.44097 -0.39467 -0.39456 Alpha occ. eigenvalues -- -0.35952 -0.35806 -0.35783 -0.31495 -0.31481 Alpha occ. eigenvalues -- -0.31440 Alpha virt. eigenvalues -- 0.07569 0.13718 0.14037 0.14106 0.16250 Alpha virt. eigenvalues -- 0.16339 0.16782 0.17935 0.17952 0.21849 Alpha virt. eigenvalues -- 0.22585 0.22666 0.22670 0.25104 0.25136 Alpha virt. eigenvalues -- 0.25320 0.51280 0.51305 0.51454 0.51648 Alpha virt. eigenvalues -- 0.51661 0.62112 0.65760 0.65777 0.65864 Alpha virt. eigenvalues -- 0.74477 0.74488 0.74546 0.86913 0.87064 Alpha virt. eigenvalues -- 0.87100 0.90343 0.90536 0.90593 0.90975 Alpha virt. eigenvalues -- 0.92662 0.92919 0.92989 0.95338 0.95340 Alpha virt. eigenvalues -- 0.95415 0.99044 0.99140 0.99587 1.40591 Alpha virt. eigenvalues -- 1.40597 1.48548 1.48637 1.48908 1.70063 Alpha virt. eigenvalues -- 1.73166 1.73320 1.73355 1.86776 1.86804 Alpha virt. eigenvalues -- 1.86935 2.08685 2.08707 2.10883 2.10958 Alpha virt. eigenvalues -- 2.10990 2.24337 2.24783 2.24939 2.24979 Alpha virt. eigenvalues -- 2.26895 2.27067 2.27094 2.58939 2.58950 Alpha virt. eigenvalues -- 2.71238 2.71281 2.71428 4.16069 4.31024 Alpha virt. eigenvalues -- 4.31093 4.31429 4.66439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674968 0.395406 -0.029411 -0.029445 -0.029210 0.392578 2 C 0.395406 5.134046 0.367723 0.367702 0.368362 -0.062046 3 H -0.029411 0.367723 0.579013 -0.030454 -0.030165 -0.004944 4 H -0.029445 0.367702 -0.030454 0.579312 -0.030186 0.005736 5 H -0.029210 0.368362 -0.030165 -0.030186 0.575599 -0.004933 6 C 0.392578 -0.062046 -0.004944 0.005736 -0.004933 5.142407 7 H -0.028995 -0.004740 -0.000159 -0.000053 0.004028 0.367934 8 H -0.029516 0.005791 -0.000055 -0.000199 -0.000053 0.363870 9 H -0.029054 -0.004680 0.004009 -0.000058 -0.000160 0.367212 10 C 0.392490 -0.062091 0.005739 -0.004931 -0.004962 -0.062321 11 H -0.028935 -0.004799 -0.000050 -0.000157 0.004057 -0.004644 12 H -0.029081 -0.004624 -0.000060 0.003987 -0.000161 0.005768 13 H -0.029565 0.005796 -0.000199 -0.000056 -0.000053 -0.005144 14 C 0.391768 -0.062109 -0.004983 -0.004974 0.005725 -0.062315 15 H -0.028958 -0.004715 0.004058 -0.000160 -0.000055 -0.004762 16 H -0.029549 0.005800 -0.000056 -0.000056 -0.000198 -0.004972 17 H -0.028938 -0.004680 -0.000160 0.004041 -0.000056 0.005766 7 8 9 10 11 12 1 C -0.028995 -0.029516 -0.029054 0.392490 -0.028935 -0.029081 2 C -0.004740 0.005791 -0.004680 -0.062091 -0.004799 -0.004624 3 H -0.000159 -0.000055 0.004009 0.005739 -0.000050 -0.000060 4 H -0.000053 -0.000199 -0.000058 -0.004931 -0.000157 0.003987 5 H 0.004028 -0.000053 -0.000160 -0.004962 0.004057 -0.000161 6 C 0.367934 0.363870 0.367212 -0.062321 -0.004644 0.005768 7 H 0.578510 -0.031359 -0.030251 -0.004698 0.003992 -0.000058 8 H -0.031359 0.597334 -0.031596 -0.005104 -0.000163 -0.000059 9 H -0.030251 -0.031596 0.581865 0.005764 -0.000060 -0.000196 10 C -0.004698 -0.005104 0.005764 5.142711 0.367915 0.367105 11 H 0.003992 -0.000163 -0.000060 0.367915 0.578483 -0.030268 12 H -0.000058 -0.000059 -0.000196 0.367105 -0.030268 0.582350 13 H -0.000161 0.004310 -0.000058 0.363884 -0.031359 -0.031617 14 C 0.005755 -0.004985 -0.004865 -0.062367 0.005755 -0.004961 15 H -0.000058 -0.000163 0.004108 0.005769 -0.000194 -0.000053 16 H -0.000062 0.004227 -0.000161 -0.004913 -0.000064 -0.000161 17 H -0.000195 -0.000064 -0.000055 -0.004848 -0.000056 0.004175 13 14 15 16 17 1 C -0.029565 0.391768 -0.028958 -0.029549 -0.028938 2 C 0.005796 -0.062109 -0.004715 0.005800 -0.004680 3 H -0.000199 -0.004983 0.004058 -0.000056 -0.000160 4 H -0.000056 -0.004974 -0.000160 -0.000056 0.004041 5 H -0.000053 0.005725 -0.000055 -0.000198 -0.000056 6 C -0.005144 -0.062315 -0.004762 -0.004972 0.005766 7 H -0.000161 0.005755 -0.000058 -0.000062 -0.000195 8 H 0.004310 -0.004985 -0.000163 0.004227 -0.000064 9 H -0.000058 -0.004865 0.004108 -0.000161 -0.000055 10 C 0.363884 -0.062367 0.005769 -0.004913 -0.004848 11 H -0.031359 0.005755 -0.000194 -0.000064 -0.000056 12 H -0.031617 -0.004961 -0.000053 -0.000161 0.004175 13 H 0.597422 -0.004902 -0.000067 0.004183 -0.000164 14 C -0.004902 5.144572 0.367074 0.363789 0.366989 15 H -0.000067 0.367074 0.582511 -0.031617 -0.030521 16 H 0.004183 0.363789 -0.031617 0.598146 -0.031662 17 H -0.000164 0.366989 -0.030521 -0.031662 0.582876 Mulliken atomic charges: 1 1 C 0.103447 2 C -0.436143 3 H 0.140154 4 H 0.139949 5 H 0.142419 6 C -0.435191 7 H 0.140567 8 H 0.127785 9 H 0.138233 10 C -0.435141 11 H 0.140546 12 H 0.137912 13 H 0.127750 14 C -0.434968 15 H 0.137804 16 H 0.127325 17 H 0.137552 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103447 2 C -0.013621 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.028606 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.028933 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.032287 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.135402 2 C 0.060932 3 H -0.028973 4 H -0.029107 5 H -0.027223 6 C 0.064490 7 H -0.029483 8 H -0.039646 9 H -0.031326 10 C 0.064509 11 H -0.029502 12 H -0.031620 13 H -0.039666 14 C 0.065363 15 H -0.031916 16 H -0.040161 17 H -0.032072 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135402 2 C -0.024372 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.035965 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.036278 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.038787 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 487.0654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.2601 Z= 0.0000 Tot= 0.2601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0270 YY= -35.0918 ZZ= -35.0325 XY= 0.0183 XZ= 0.0039 YZ= 0.0067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0235 YY= -0.0414 ZZ= 0.0179 XY= 0.0183 XZ= 0.0039 YZ= 0.0067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1367 YYY= -1.2224 ZZZ= -2.2357 XYY= 1.0807 XXY= 1.7882 XXZ= 1.8401 XZZ= -0.9456 YZZ= 1.4777 YYZ= 0.3930 XYZ= 0.2563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.2006 YYYY= -224.4249 ZZZZ= -224.6115 XXXY= 0.5866 XXXZ= -0.4815 YYYX= -0.4483 YYYZ= -0.1160 ZZZX= 0.2074 ZZZY= -0.4784 XXYY= -75.4477 XXZZ= -74.9561 YYZZ= -75.9339 XXYZ= 0.6218 YYXZ= 0.2899 ZZXY= -0.0674 N-N= 1.976646915816D+02 E-N=-8.514696453155D+02 KE= 1.957295013725D+02 Exact polarizability: 54.008 -0.055 54.198 -0.010 -0.020 54.019 Approx polarizability: 71.895 -0.082 72.179 -0.015 -0.028 71.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012709 0.000183411 0.000048602 2 6 -0.000067792 0.000036935 -0.000071633 3 1 0.000014708 0.000003406 0.000157343 4 1 0.000144227 0.000043623 -0.000074935 5 1 -0.000181286 -0.000085649 -0.000049838 6 6 0.000079645 0.000223932 -0.000026392 7 1 -0.000102217 -0.000041912 -0.000081822 8 1 0.000003955 -0.000349982 0.000010078 9 1 0.000031216 0.000119349 0.000070520 10 6 0.000041533 0.000187853 0.000019349 11 1 -0.000114793 -0.000016326 -0.000071027 12 1 0.000065215 0.000108593 0.000039399 13 1 -0.000001795 -0.000347616 0.000032086 14 6 0.000002649 0.000105367 -0.000028035 15 1 -0.000009514 0.000068445 0.000034616 16 1 0.000103653 -0.000345128 0.000020134 17 1 0.000003303 0.000105699 -0.000028443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349982 RMS 0.000118619 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6646915816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 197.6646915816 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -197.773078410 A.U. after 8 cycles Convg = 0.5644D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 **** Warning!!: The largest alpha MO coefficient is 0.10725851D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19237 -10.17120 -10.16741 -10.16635 -10.16563 Alpha occ. eigenvalues -- -0.81219 -0.67967 -0.67681 -0.67588 -0.52749 Alpha occ. eigenvalues -- -0.44156 -0.44138 -0.44076 -0.39468 -0.39454 Alpha occ. eigenvalues -- -0.35915 -0.35868 -0.35758 -0.31504 -0.31464 Alpha occ. eigenvalues -- -0.31448 Alpha virt. eigenvalues -- 0.07568 0.13780 0.13881 0.14195 0.16167 Alpha virt. eigenvalues -- 0.16538 0.16672 0.17932 0.17956 0.21848 Alpha virt. eigenvalues -- 0.22613 0.22641 0.22666 0.25065 0.25222 Alpha virt. eigenvalues -- 0.25273 0.51295 0.51329 0.51397 0.51647 Alpha virt. eigenvalues -- 0.51680 0.62112 0.65740 0.65820 0.65841 Alpha virt. eigenvalues -- 0.74462 0.74515 0.74534 0.86944 0.86988 Alpha virt. eigenvalues -- 0.87145 0.90381 0.90453 0.90635 0.90977 Alpha virt. eigenvalues -- 0.92724 0.92799 0.93051 0.95336 0.95338 Alpha virt. eigenvalues -- 0.95415 0.98947 0.99348 0.99478 1.40592 Alpha virt. eigenvalues -- 1.40596 1.48502 1.48760 1.48832 1.70063 Alpha virt. eigenvalues -- 1.73201 1.73248 1.73393 1.86750 1.86866 Alpha virt. eigenvalues -- 1.86899 2.08687 2.08706 2.10905 2.10939 Alpha virt. eigenvalues -- 2.10988 2.24338 2.24812 2.24863 2.25027 Alpha virt. eigenvalues -- 2.26942 2.26989 2.27125 2.58939 2.58950 Alpha virt. eigenvalues -- 2.71209 2.71348 2.71389 4.16069 4.30941 Alpha virt. eigenvalues -- 4.31250 4.31354 4.66439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674968 0.393294 -0.028850 -0.029517 -0.029326 0.394436 2 C 0.393294 5.140355 0.369108 0.365298 0.365747 -0.062073 3 H -0.028850 0.369108 0.572387 -0.030556 -0.030357 -0.004672 4 H -0.029517 0.365298 -0.030556 0.591100 -0.031719 0.005777 5 H -0.029326 0.365747 -0.030357 -0.031719 0.588577 -0.004908 6 C 0.394436 -0.062073 -0.004672 0.005777 -0.004908 5.137046 7 H -0.029584 -0.005036 -0.000159 -0.000057 0.004131 0.366026 8 H -0.029343 0.005750 -0.000053 -0.000199 -0.000058 0.366713 9 H -0.028958 -0.004722 0.003938 -0.000054 -0.000160 0.369304 10 C 0.390569 -0.062398 0.005738 -0.004985 -0.005034 -0.062316 11 H -0.029103 -0.004914 -0.000056 -0.000161 0.004233 -0.004640 12 H -0.029194 -0.004710 -0.000065 0.004149 -0.000165 0.005804 13 H -0.028972 0.005789 -0.000194 -0.000061 -0.000059 -0.004852 14 C 0.393942 -0.062128 -0.004704 -0.004928 0.005769 -0.062006 15 H -0.028897 -0.004769 0.003981 -0.000160 -0.000052 -0.004709 16 H -0.029407 0.005756 -0.000053 -0.000060 -0.000198 -0.004884 17 H -0.029506 -0.004969 -0.000160 0.004129 -0.000060 0.005767 7 8 9 10 11 12 1 C -0.029584 -0.029343 -0.028958 0.390569 -0.029103 -0.029194 2 C -0.005036 0.005750 -0.004722 -0.062398 -0.004914 -0.004710 3 H -0.000159 -0.000053 0.003938 0.005738 -0.000056 -0.000065 4 H -0.000057 -0.000199 -0.000054 -0.004985 -0.000161 0.004149 5 H 0.004131 -0.000058 -0.000160 -0.005034 0.004233 -0.000165 6 C 0.366026 0.366713 0.369304 -0.062316 -0.004640 0.005804 7 H 0.587517 -0.031270 -0.030336 -0.004970 0.004087 -0.000061 8 H -0.031270 0.583906 -0.030074 -0.005095 -0.000163 -0.000055 9 H -0.030336 -0.030074 0.571203 0.005726 -0.000064 -0.000196 10 C -0.004970 -0.005095 0.005726 5.147907 0.365283 0.364745 11 H 0.004087 -0.000163 -0.000064 0.365283 0.591210 -0.031793 12 H -0.000061 -0.000055 -0.000196 0.364745 -0.031793 0.593579 13 H -0.000161 0.004203 -0.000054 0.366062 -0.031370 -0.031516 14 C 0.005763 -0.004880 -0.004788 -0.062327 0.005797 -0.004938 15 H -0.000053 -0.000159 0.003953 0.005729 -0.000195 -0.000056 16 H -0.000056 0.004045 -0.000158 -0.004917 -0.000059 -0.000160 17 H -0.000200 -0.000058 -0.000050 -0.005126 -0.000059 0.004257 13 14 15 16 17 1 C -0.028972 0.393942 -0.028897 -0.029407 -0.029506 2 C 0.005789 -0.062128 -0.004769 0.005756 -0.004969 3 H -0.000194 -0.004704 0.003981 -0.000053 -0.000160 4 H -0.000061 -0.004928 -0.000160 -0.000060 0.004129 5 H -0.000059 0.005769 -0.000052 -0.000198 -0.000060 6 C -0.004852 -0.062006 -0.004709 -0.004884 0.005767 7 H -0.000161 0.005763 -0.000053 -0.000056 -0.000200 8 H 0.004203 -0.004880 -0.000159 0.004045 -0.000058 9 H -0.000054 -0.004788 0.003953 -0.000158 -0.000050 10 C 0.366062 -0.062327 0.005729 -0.004917 -0.005126 11 H -0.031370 0.005797 -0.000195 -0.000059 -0.000059 12 H -0.031516 -0.004938 -0.000056 -0.000160 0.004257 13 H 0.587513 -0.004617 -0.000062 0.004071 -0.000164 14 C -0.004617 5.138424 0.369206 0.366714 0.365357 15 H -0.000062 0.369206 0.571679 -0.030087 -0.030513 16 H 0.004071 0.366714 -0.030087 0.584367 -0.031465 17 H -0.000164 0.365357 -0.030513 -0.031465 0.590388 Mulliken atomic charges: 1 1 C 0.103448 2 C -0.435380 3 H 0.144725 4 H 0.132004 5 H 0.133637 6 C -0.435812 7 H 0.134418 8 H 0.136790 9 H 0.145488 10 C -0.434590 11 H 0.131967 12 H 0.130374 13 H 0.134445 14 C -0.435658 15 H 0.145164 16 H 0.136549 17 H 0.132432 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103448 2 C -0.025014 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.019117 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.037804 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.021512 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.135398 2 C 0.063675 3 H -0.025984 4 H -0.036052 5 H -0.034824 6 C 0.062223 7 H -0.033835 8 H -0.031966 9 H -0.025049 10 C 0.066601 11 H -0.036802 12 H -0.038098 13 H -0.034832 14 C 0.062800 15 H -0.025483 16 H -0.032228 17 H -0.035544 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135398 2 C -0.033185 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.028627 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.043131 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.030455 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 487.0653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.2595 Tot= 0.2595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0784 YY= -35.0558 ZZ= -35.0170 XY= -0.0040 XZ= 0.0154 YZ= -0.0179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0280 YY= -0.0054 ZZ= 0.0334 XY= -0.0040 XZ= 0.0154 YZ= -0.0179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1365 YYY= -2.5106 ZZZ= -3.4502 XYY= 1.0848 XXY= 1.3285 XXZ= 1.3609 XZZ= -0.9474 YZZ= 1.1807 YYZ= 0.0491 XYZ= 0.2436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.6704 YYYY= -224.6651 ZZZZ= -224.9594 XXXY= 0.4757 XXXZ= -0.4367 YYYX= -0.3613 YYYZ= -0.3031 ZZZX= 0.0992 ZZZY= -0.5228 XXYY= -75.3127 XXZZ= -74.8110 YYZZ= -75.6843 XXYZ= 0.7631 YYXZ= 0.3960 ZZXY= -0.1311 N-N= 1.976646915816D+02 E-N=-8.514696492111D+02 KE= 1.957295011884D+02 Exact polarizability: 54.160 0.010 54.092 -0.044 0.053 53.972 Approx polarizability: 72.121 0.015 72.020 -0.065 0.080 71.844 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019151 -0.000060034 -0.000216223 2 6 -0.000080859 -0.000027526 -0.000228094 3 1 0.000037771 -0.000084546 0.000273801 4 1 -0.000177490 0.000056193 0.000023872 5 1 0.000146686 0.000055251 -0.000011046 6 6 0.000016853 0.000074104 -0.000128946 7 1 0.000087700 0.000033350 -0.000033846 8 1 -0.000102909 -0.000008306 -0.000117801 9 1 0.000063888 -0.000069498 0.000304804 10 6 0.000058881 -0.000001413 -0.000058692 11 1 0.000219303 0.000088418 -0.000006611 12 1 -0.000236737 0.000071739 0.000161662 13 1 -0.000060174 -0.000120372 -0.000026071 14 6 0.000084519 -0.000016541 -0.000142884 15 1 0.000075555 -0.000110712 0.000270876 16 1 0.000042659 0.000018990 -0.000108462 17 1 -0.000156493 0.000100901 0.000043661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304804 RMS 0.000121340 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6646915816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 197.6646915816 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -197.773078531 A.U. after 8 cycles Convg = 0.5410D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 **** Warning!!: The largest alpha MO coefficient is 0.10725835D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19237 -10.16967 -10.16895 -10.16789 -10.16407 Alpha occ. eigenvalues -- -0.81219 -0.67906 -0.67810 -0.67520 -0.52749 Alpha occ. eigenvalues -- -0.44160 -0.44113 -0.44096 -0.39468 -0.39455 Alpha occ. eigenvalues -- -0.35951 -0.35812 -0.35778 -0.31497 -0.31483 Alpha occ. eigenvalues -- -0.31435 Alpha virt. eigenvalues -- 0.07569 0.13724 0.14020 0.14117 0.16235 Alpha virt. eigenvalues -- 0.16358 0.16778 0.17932 0.17955 0.21849 Alpha virt. eigenvalues -- 0.22585 0.22665 0.22670 0.25097 0.25151 Alpha virt. eigenvalues -- 0.25312 0.51282 0.51297 0.51458 0.51635 Alpha virt. eigenvalues -- 0.51676 0.62113 0.65756 0.65785 0.65860 Alpha virt. eigenvalues -- 0.74479 0.74492 0.74540 0.86913 0.87055 Alpha virt. eigenvalues -- 0.87108 0.90328 0.90544 0.90601 0.90974 Alpha virt. eigenvalues -- 0.92661 0.92911 0.92999 0.95338 0.95339 Alpha virt. eigenvalues -- 0.95416 0.99025 0.99163 0.99584 1.40591 Alpha virt. eigenvalues -- 1.40597 1.48533 1.48638 1.48922 1.70063 Alpha virt. eigenvalues -- 1.73166 1.73314 1.73362 1.86771 1.86814 Alpha virt. eigenvalues -- 1.86929 2.08689 2.08702 2.10870 2.10974 Alpha virt. eigenvalues -- 2.10988 2.24338 2.24777 2.24935 2.24989 Alpha virt. eigenvalues -- 2.26898 2.27055 2.27103 2.58939 2.58950 Alpha virt. eigenvalues -- 2.71230 2.71283 2.71432 4.16069 4.31011 Alpha virt. eigenvalues -- 4.31110 4.31425 4.66439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674972 0.392970 -0.029635 -0.029010 -0.028995 0.391736 2 C 0.392970 5.141274 0.364035 0.368077 0.367526 -0.062308 3 H -0.029635 0.364035 0.596734 -0.031318 -0.031466 -0.005030 4 H -0.029010 0.368077 -0.031318 0.577795 -0.030109 0.005749 5 H -0.028995 0.367526 -0.031466 -0.030109 0.580108 -0.004851 6 C 0.391736 -0.062308 -0.005030 0.005749 -0.004851 5.144731 7 H -0.028973 -0.004797 -0.000162 -0.000055 0.004110 0.367362 8 H -0.028982 0.005770 -0.000062 -0.000195 -0.000056 0.366586 9 H -0.029471 -0.004895 0.004210 -0.000064 -0.000163 0.363797 10 C 0.395337 -0.062059 0.005794 -0.004677 -0.004779 -0.062156 11 H -0.029345 -0.005043 -0.000050 -0.000157 0.004066 -0.004836 12 H -0.029273 -0.004789 -0.000058 0.003946 -0.000160 0.005732 13 H -0.029459 0.005743 -0.000200 -0.000054 -0.000054 -0.005141 14 C 0.392200 -0.062281 -0.005037 -0.004784 0.005753 -0.062341 15 H -0.029517 -0.004999 0.004236 -0.000161 -0.000061 -0.004993 16 H -0.029149 0.005769 -0.000062 -0.000055 -0.000195 -0.004846 17 H -0.028850 -0.004719 -0.000162 0.004046 -0.000056 0.005753 7 8 9 10 11 12 1 C -0.028973 -0.028982 -0.029471 0.395337 -0.029345 -0.029273 2 C -0.004797 0.005770 -0.004895 -0.062059 -0.005043 -0.004789 3 H -0.000162 -0.000062 0.004210 0.005794 -0.000050 -0.000058 4 H -0.000055 -0.000195 -0.000064 -0.004677 -0.000157 0.003946 5 H 0.004110 -0.000056 -0.000163 -0.004779 0.004066 -0.000160 6 C 0.367362 0.366586 0.363797 -0.062156 -0.004836 0.005732 7 H 0.581384 -0.030584 -0.031512 -0.004608 0.003971 -0.000058 8 H -0.030584 0.584805 -0.031757 -0.004810 -0.000161 -0.000054 9 H -0.031512 -0.031757 0.597872 0.005803 -0.000059 -0.000198 10 C -0.004608 -0.004810 0.005803 5.134343 0.367993 0.368435 11 H 0.003971 -0.000161 -0.000059 0.367993 0.577722 -0.030049 12 H -0.000058 -0.000054 -0.000198 0.368435 -0.030049 0.575408 13 H -0.000159 0.004146 -0.000052 0.367253 -0.030491 -0.030299 14 C 0.005768 -0.004769 -0.005009 -0.062104 0.005734 -0.005043 15 H -0.000063 -0.000164 0.004254 0.005797 -0.000199 -0.000049 16 H -0.000057 0.004114 -0.000162 -0.004692 -0.000058 -0.000157 17 H -0.000194 -0.000059 -0.000061 -0.004736 -0.000053 0.004073 13 14 15 16 17 1 C -0.029459 0.392200 -0.029517 -0.029149 -0.028850 2 C 0.005743 -0.062281 -0.004999 0.005769 -0.004719 3 H -0.000200 -0.005037 0.004236 -0.000062 -0.000162 4 H -0.000054 -0.004784 -0.000161 -0.000055 0.004046 5 H -0.000054 0.005753 -0.000061 -0.000195 -0.000056 6 C -0.005141 -0.062341 -0.004993 -0.004846 0.005753 7 H -0.000159 0.005768 -0.000063 -0.000057 -0.000194 8 H 0.004146 -0.004769 -0.000164 0.004114 -0.000059 9 H -0.000052 -0.005009 0.004254 -0.000162 -0.000061 10 C 0.367253 -0.062104 0.005797 -0.004692 -0.004736 11 H -0.030491 0.005734 -0.000199 -0.000058 -0.000053 12 H -0.030299 -0.005043 -0.000049 -0.000157 0.004073 13 H 0.581301 -0.004878 -0.000060 0.004001 -0.000161 14 C -0.004878 5.143386 0.363879 0.366730 0.367892 15 H -0.000060 0.363879 0.597380 -0.031753 -0.031307 16 H 0.004001 0.366730 -0.031753 0.584462 -0.030409 17 H -0.000161 0.367892 -0.031307 -0.030409 0.578444 Mulliken atomic charges: 1 1 C 0.103445 2 C -0.435273 3 H 0.128233 4 H 0.141027 5 H 0.139382 6 C -0.434943 7 H 0.138627 8 H 0.136231 9 H 0.127467 10 C -0.436135 11 H 0.141016 12 H 0.142596 13 H 0.138564 14 C -0.435095 15 H 0.127780 16 H 0.136520 17 H 0.140558 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103445 2 C -0.026631 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.032618 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.013960 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.030237 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.135397 2 C 0.064066 3 H -0.039168 4 H -0.028983 5 H -0.030349 6 C 0.065438 7 H -0.031246 8 H -0.033152 9 H -0.040106 10 C 0.060916 11 H -0.028295 12 H -0.027075 13 H -0.030242 14 C 0.064879 15 H -0.039769 16 H -0.032740 17 H -0.029571 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135397 2 C -0.034433 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.039066 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.024697 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.037201 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 487.0654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.2600 Tot= 0.2600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0206 YY= -35.0427 ZZ= -35.0881 XY= 0.0037 XZ= -0.0151 YZ= 0.0186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0298 YY= 0.0078 ZZ= -0.0376 XY= 0.0037 XZ= -0.0151 YZ= 0.0186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2196 YYY= -2.5258 ZZZ= -0.9067 XYY= 1.1362 XXY= 1.4543 XXZ= 2.1951 XZZ= -0.9156 YZZ= 1.0700 YYZ= 0.7526 XYZ= 0.2163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.1449 YYYY= -224.5478 ZZZZ= -224.6274 XXXY= 0.5101 XXXZ= -0.5602 YYYX= -0.3294 YYYZ= 0.1515 ZZZX= 0.2781 ZZZY= -0.7398 XXYY= -75.2032 XXZZ= -75.2319 YYZZ= -75.8616 XXYZ= 0.6602 YYXZ= 0.2266 ZZXY= -0.1670 N-N= 1.976646915816D+02 E-N=-8.514696448750D+02 KE= 1.957295005367D+02 Exact polarizability: 53.990 -0.012 54.054 0.046 -0.055 54.181 Approx polarizability: 71.867 -0.019 71.963 0.068 -0.081 72.155 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019212 -0.000059975 0.000295509 2 6 -0.000083077 -0.000013260 0.000086687 3 1 -0.000087135 0.000071399 -0.000304568 4 1 0.000189322 -0.000003394 -0.000008765 5 1 -0.000091059 -0.000065688 0.000102938 6 6 0.000114092 0.000045679 0.000121910 7 1 -0.000016677 -0.000108897 0.000051741 8 1 -0.000036350 -0.000033850 0.000059274 9 1 -0.000068275 0.000145232 -0.000343135 10 6 0.000025363 0.000051644 0.000052426 11 1 -0.000129526 -0.000105885 -0.000042815 12 1 0.000226678 -0.000028034 -0.000030642 13 1 -0.000115369 0.000082129 0.000059191 14 6 0.000022844 -0.000055568 0.000145764 15 1 -0.000056201 0.000111556 -0.000340055 16 1 -0.000000523 0.000002988 0.000092541 17 1 0.000125105 -0.000036076 0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343135 RMS 0.000121985 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.3652953600D-04 Isotropic polarizability= 54.07 Bohr**3. 1 2 3 1 0.540746D+02 2 -0.109878D-02 0.540732D+02 3 0.100067D-02 -0.416641D-03 0.540726D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.7951416597D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 18 D= 6.5719176641D-04 Max difference in off-diagonal hyperpolarizabilities= 7.9945141152D-04 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.470675D+01 K= 2 block: 1 2 1 0.352177D+02 2 0.283851D+02 -0.637337D+02 K= 3 block: 1 2 3 1 0.450715D+02 2 0.588407D+01 0.101776D+02 3 -0.236791D+02 0.285154D+02 -0.552697D+02 Full mass-weighted force constant matrix: Low frequencies --- -16.2020 -8.6064 -0.0012 -0.0009 -0.0006 19.7443 Low frequencies --- 207.3422 274.9054 276.6177 Diagonal vibrational polarizability: 0.6469964 0.6468749 0.6468664 Diagonal vibrational hyperpolarizability: 0.7580212 10.2565043 8.9003271 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 -- 207.3298 274.8988 276.6076 Red. masses -- 1.0079 1.0314 1.0305 Frc consts -- 0.0255 0.0459 0.0465 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 0.0000 0.0006 0.0001 Depolar (P) -- 0.6488 0.7429 0.5437 Depolar (U) -- 0.7870 0.8525 0.7045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.00 0.01 3 1 0.29 0.05 -0.04 0.40 0.09 -0.02 -0.06 0.00 0.02 4 1 -0.17 -0.05 -0.24 -0.21 -0.06 -0.29 -0.01 -0.03 0.04 5 1 -0.12 -0.01 0.27 -0.14 -0.02 0.39 -0.03 0.01 -0.01 6 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.03 0.00 7 1 -0.06 0.22 -0.18 -0.03 0.10 -0.13 0.01 -0.02 0.06 8 1 0.17 0.05 0.23 0.06 0.02 0.07 -0.02 0.02 -0.08 9 1 -0.11 -0.26 -0.05 -0.10 -0.12 -0.04 0.03 0.11 0.01 10 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.01 11 1 0.18 -0.21 -0.08 -0.11 0.14 0.05 0.29 -0.34 -0.14 12 1 0.10 0.27 0.05 -0.05 -0.21 -0.03 0.18 0.40 0.09 13 1 -0.28 -0.05 0.03 0.22 0.03 -0.04 -0.42 -0.09 0.03 14 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 0.00 15 1 -0.17 0.21 0.08 0.18 -0.24 -0.08 0.22 -0.28 -0.11 16 1 0.11 0.00 -0.26 -0.15 0.00 0.32 -0.11 -0.02 0.32 17 1 0.06 -0.21 0.18 -0.07 0.27 -0.18 -0.07 0.23 -0.23 4 5 6 A A A Frequencies -- 278.5148 327.9553 329.5624 Red. masses -- 1.0314 2.1880 2.1865 Frc consts -- 0.0471 0.1386 0.1399 IR Inten -- 0.0001 0.0000 0.0000 Raman Activ -- 0.0005 0.5050 0.5067 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8553 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.02 0.06 0.02 0.15 0.15 0.03 -0.06 3 1 -0.27 -0.03 0.06 0.04 0.21 0.21 0.22 0.00 -0.08 4 1 0.19 0.05 0.26 0.10 -0.01 0.24 0.19 0.21 -0.09 5 1 0.14 -0.01 -0.25 0.11 -0.10 0.23 0.24 -0.09 -0.09 6 6 0.00 0.01 0.00 -0.09 -0.07 -0.11 -0.01 0.14 -0.07 7 1 -0.10 0.36 -0.29 0.01 -0.15 -0.25 -0.05 0.19 -0.07 8 1 0.28 0.09 0.37 -0.19 -0.09 -0.15 0.10 0.16 -0.23 9 1 -0.17 -0.42 -0.08 -0.23 -0.06 -0.09 -0.10 0.27 -0.03 10 6 -0.02 -0.02 0.00 -0.06 0.14 0.05 -0.15 -0.07 0.01 11 1 -0.05 -0.01 0.04 -0.09 0.22 0.02 -0.18 -0.15 0.17 12 1 -0.04 -0.06 -0.02 -0.10 0.25 -0.05 -0.23 -0.05 -0.11 13 1 0.01 -0.02 -0.02 -0.07 0.16 0.24 -0.25 -0.09 -0.04 14 6 0.00 0.01 -0.02 0.10 -0.10 -0.09 0.01 -0.11 0.13 15 1 0.10 -0.07 -0.06 0.18 -0.12 -0.11 -0.14 -0.23 0.13 16 1 -0.06 0.01 0.09 0.26 -0.07 -0.09 0.13 -0.08 0.22 17 1 -0.03 0.11 -0.11 0.01 -0.24 -0.18 0.06 -0.15 0.22 7 8 9 A A A Frequencies -- 414.5911 415.8468 417.4796 Red. masses -- 2.1122 2.1152 2.1182 Frc consts -- 0.2139 0.2155 0.2175 IR Inten -- 0.0100 0.0109 0.0108 Raman Activ -- 0.0043 0.0043 0.0047 Depolar (P) -- 0.7484 0.7499 0.7495 Depolar (U) -- 0.8561 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 -0.09 0.11 -0.06 -0.09 -0.01 0.12 -0.09 2 6 0.09 -0.03 0.07 -0.06 -0.09 0.07 -0.05 0.15 0.05 3 1 0.14 0.19 0.12 -0.16 0.05 0.13 -0.09 0.30 0.10 4 1 0.17 0.07 0.15 -0.08 -0.35 0.16 -0.03 0.03 0.12 5 1 0.23 -0.27 0.15 -0.15 0.00 0.15 -0.06 0.13 0.11 6 6 0.04 0.06 0.09 0.15 -0.02 -0.09 0.03 -0.10 0.05 7 1 -0.12 0.18 0.31 0.12 0.00 -0.06 0.08 -0.20 0.08 8 1 0.20 0.10 0.13 0.19 -0.01 -0.12 -0.17 -0.13 0.28 9 1 0.26 0.07 0.06 0.17 0.00 -0.09 0.22 -0.27 -0.02 10 6 0.05 0.09 -0.09 -0.10 0.07 -0.03 -0.03 -0.04 -0.15 11 1 0.07 0.22 -0.31 -0.18 0.10 0.08 -0.02 -0.14 -0.04 12 1 0.14 0.13 0.01 -0.23 0.19 -0.26 -0.03 -0.13 -0.12 13 1 0.15 0.12 0.04 -0.17 0.07 0.17 -0.06 -0.06 -0.34 14 6 -0.15 -0.10 -0.03 -0.04 0.07 0.08 0.05 -0.06 0.08 15 1 -0.21 -0.14 -0.03 -0.21 0.07 0.12 -0.13 -0.26 0.07 16 1 -0.14 -0.09 0.00 -0.24 0.04 0.11 0.25 -0.02 0.23 17 1 -0.11 -0.08 0.01 0.12 0.27 0.25 0.08 -0.15 0.17 10 11 12 A A A Frequencies -- 731.9009 933.4552 934.0624 Red. masses -- 3.4832 2.0032 2.0047 Frc consts -- 1.0993 1.0284 1.0305 IR Inten -- 0.0000 0.6043 0.5940 Raman Activ -- 10.5630 10.3384 10.3196 Depolar (P) -- 0.0000 0.7500 0.7500 Depolar (U) -- 0.0000 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.06 0.05 0.07 -0.06 -0.14 2 6 -0.04 0.23 -0.02 0.08 -0.02 0.03 0.02 0.07 -0.07 3 1 -0.05 0.25 -0.01 -0.07 -0.22 -0.01 -0.12 0.38 0.04 4 1 -0.04 0.25 -0.02 -0.04 -0.28 -0.03 0.03 -0.24 0.10 5 1 -0.05 0.25 -0.02 -0.14 0.34 -0.04 -0.06 0.07 0.10 6 6 0.19 -0.05 -0.13 -0.03 0.06 0.09 -0.15 0.02 0.06 7 1 0.20 -0.06 -0.14 0.18 -0.09 -0.19 -0.26 0.09 0.22 8 1 0.21 -0.05 -0.14 -0.25 0.01 0.04 -0.08 0.04 0.12 9 1 0.21 -0.06 -0.13 -0.31 0.00 0.12 -0.01 0.03 0.05 10 6 0.04 -0.06 0.23 0.06 0.05 -0.06 0.06 -0.07 0.09 11 1 0.04 -0.07 0.24 -0.02 -0.11 0.30 -0.04 0.03 0.17 12 1 0.05 -0.06 0.24 -0.13 0.01 -0.31 -0.06 0.10 -0.14 13 1 0.04 -0.06 0.24 -0.14 0.00 -0.19 0.00 -0.06 0.39 14 6 -0.19 -0.12 -0.08 -0.13 -0.11 -0.06 0.06 -0.01 -0.06 15 1 -0.20 -0.13 -0.09 -0.15 -0.07 -0.05 -0.25 -0.07 -0.01 16 1 -0.20 -0.13 -0.09 -0.22 -0.12 -0.09 -0.16 -0.04 0.06 17 1 -0.20 -0.13 -0.09 -0.12 -0.05 -0.05 0.30 0.24 0.22 13 14 15 A A A Frequencies -- 934.6463 970.4041 971.0148 Red. masses -- 2.0044 1.2024 1.2026 Frc consts -- 1.0317 0.6671 0.6681 IR Inten -- 0.5913 0.0002 0.0008 Raman Activ -- 10.3077 0.0039 0.0068 Depolar (P) -- 0.7500 0.7421 0.7496 Depolar (U) -- 0.8571 0.8520 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.17 -0.02 -0.07 -0.02 -0.03 0.00 0.00 0.05 3 1 0.00 -0.01 0.03 0.12 0.22 0.01 0.05 -0.26 -0.04 4 1 0.06 -0.26 0.06 0.08 0.28 0.07 -0.05 0.15 -0.09 5 1 0.04 -0.24 0.06 0.18 -0.42 0.05 0.00 0.10 -0.11 6 6 0.00 0.06 -0.05 0.03 0.05 0.02 0.03 0.04 0.03 7 1 0.08 -0.12 0.03 0.22 -0.14 -0.17 0.23 -0.11 -0.23 8 1 -0.28 0.02 0.26 -0.25 -0.01 0.08 -0.19 -0.02 0.01 9 1 0.28 -0.17 -0.15 -0.09 -0.09 0.00 -0.20 -0.05 0.04 10 6 0.02 0.02 0.14 0.00 0.04 0.01 -0.05 -0.05 -0.01 11 1 0.07 -0.15 0.27 0.04 -0.10 0.11 -0.01 0.17 -0.40 12 1 0.04 -0.14 0.22 0.00 -0.08 0.05 0.11 0.08 0.18 13 1 -0.02 -0.02 -0.15 -0.05 0.00 -0.20 0.16 0.01 0.23 14 6 -0.04 0.05 -0.05 0.05 -0.07 0.00 0.02 0.01 -0.07 15 1 -0.23 -0.26 -0.09 0.01 0.20 0.07 -0.37 -0.22 -0.05 16 1 0.29 0.12 0.18 -0.40 -0.15 -0.14 0.02 0.03 0.19 17 1 -0.03 -0.14 0.04 0.18 0.28 0.07 0.23 0.11 0.23 16 17 18 A A A Frequencies -- 971.9677 1100.6556 1101.1034 Red. masses -- 1.2027 1.3582 1.3571 Frc consts -- 0.6694 0.9695 0.9695 IR Inten -- 0.0004 0.0000 0.0001 Raman Activ -- 0.0069 7.1654 7.1456 Depolar (P) -- 0.7477 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 -0.06 0.02 0.01 0.09 0.09 0.01 -0.02 3 1 -0.14 0.31 0.06 0.04 -0.37 -0.03 -0.14 0.03 0.02 4 1 0.05 -0.34 0.13 -0.08 0.12 -0.13 -0.01 -0.36 0.01 5 1 -0.06 0.01 0.13 -0.03 0.22 -0.13 -0.13 0.28 0.04 6 6 0.03 -0.05 0.06 -0.05 -0.05 -0.06 -0.01 0.07 -0.05 7 1 0.01 0.10 -0.15 -0.26 0.10 0.24 0.07 -0.12 0.05 8 1 0.22 -0.02 -0.29 0.19 0.01 0.02 -0.26 0.03 0.24 9 1 -0.35 0.18 0.16 0.24 0.04 -0.08 0.23 -0.16 -0.14 10 6 -0.06 0.04 0.02 -0.02 0.08 0.03 -0.08 -0.03 0.01 11 1 0.10 -0.08 -0.13 0.09 -0.14 0.10 0.02 0.08 -0.34 12 1 0.13 -0.18 0.37 0.03 -0.17 0.19 0.12 -0.01 0.29 13 1 0.07 0.04 -0.34 -0.03 0.04 -0.37 0.14 0.02 0.03 14 6 0.00 0.01 -0.02 0.05 -0.05 -0.05 0.01 -0.06 0.06 15 1 -0.09 -0.05 -0.01 -0.19 0.01 0.01 0.24 0.24 0.09 16 1 0.02 0.01 0.04 -0.24 -0.09 0.02 -0.22 -0.11 -0.19 17 1 0.05 0.01 0.06 0.25 0.23 0.16 -0.06 0.07 -0.11 19 20 21 A A A Frequencies -- 1288.7632 1289.0867 1289.2251 Red. masses -- 2.6324 2.6286 2.6375 Frc consts -- 2.5760 2.5736 2.5829 IR Inten -- 5.9177 5.8693 5.8752 Raman Activ -- 1.1044 1.1221 1.1267 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.33 0.04 0.33 -0.02 0.00 0.00 -0.04 0.33 2 6 -0.02 -0.07 -0.02 -0.11 0.00 0.00 0.00 0.01 -0.11 3 1 0.07 -0.07 -0.02 0.24 0.11 -0.02 -0.09 0.35 0.02 4 1 0.05 -0.11 0.08 0.06 0.33 0.07 0.14 -0.14 0.19 5 1 0.08 -0.24 0.05 0.12 -0.24 -0.07 -0.07 -0.10 0.23 6 6 -0.02 -0.11 -0.01 -0.08 0.00 -0.02 -0.02 0.02 -0.10 7 1 -0.19 0.19 0.02 -0.21 0.04 0.23 -0.02 -0.12 0.16 8 1 0.34 -0.02 -0.14 -0.02 0.03 0.19 0.08 0.05 0.19 9 1 0.06 0.24 0.06 0.05 0.07 -0.01 0.33 -0.09 -0.16 10 6 -0.01 -0.11 -0.02 -0.11 0.01 0.01 0.01 0.00 -0.07 11 1 -0.13 0.20 -0.15 0.09 -0.04 -0.31 -0.03 0.09 -0.12 12 1 0.07 0.25 -0.03 0.10 -0.01 0.29 -0.06 0.08 -0.20 13 1 0.11 -0.03 0.34 0.23 0.06 -0.13 -0.05 0.00 -0.10 14 6 0.01 -0.09 0.00 -0.08 0.02 0.01 0.01 0.02 -0.10 15 1 -0.10 0.15 0.07 0.03 -0.18 -0.06 -0.32 -0.17 -0.07 16 1 -0.32 -0.15 -0.12 0.09 0.03 -0.08 -0.05 0.02 0.24 17 1 0.01 0.16 -0.09 -0.22 -0.24 -0.11 0.16 -0.05 0.19 22 23 24 A A A Frequencies -- 1426.9961 1427.4158 1427.7151 Red. masses -- 1.2394 1.2416 1.2381 Frc consts -- 1.4870 1.4906 1.4869 IR Inten -- 4.9894 5.1037 5.0338 Raman Activ -- 2.9013 2.8748 2.9149 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.02 2 6 0.02 -0.09 0.00 0.00 0.04 0.00 0.01 -0.07 0.01 3 1 -0.07 0.35 0.13 -0.02 -0.16 -0.05 -0.03 0.25 0.10 4 1 0.07 0.35 -0.11 -0.04 -0.16 0.02 0.02 0.26 -0.11 5 1 -0.22 0.31 -0.06 0.09 -0.12 0.04 -0.13 0.23 -0.10 6 6 0.08 -0.03 -0.06 0.05 -0.01 -0.02 -0.03 0.00 0.03 7 1 -0.22 0.20 0.30 -0.10 0.10 0.16 0.07 -0.04 -0.14 8 1 -0.32 -0.08 0.26 -0.18 -0.04 0.10 0.10 0.02 -0.12 9 1 -0.38 0.16 0.07 -0.21 0.03 0.03 0.15 -0.04 -0.01 10 6 0.00 0.00 -0.02 0.01 0.00 0.03 0.02 -0.03 0.11 11 1 -0.04 -0.01 0.08 0.02 0.07 -0.10 0.07 0.24 -0.40 12 1 0.05 -0.01 0.06 -0.07 0.01 -0.10 -0.24 0.17 -0.36 13 1 -0.01 0.00 0.08 -0.05 -0.03 -0.12 -0.04 -0.08 -0.46 14 6 0.00 -0.01 -0.01 0.10 0.06 0.04 0.01 0.00 0.01 15 1 0.00 0.06 0.01 -0.37 -0.32 0.02 -0.03 -0.02 0.01 16 1 0.02 0.00 0.04 -0.45 -0.06 -0.19 -0.02 -0.01 -0.05 17 1 0.02 0.04 0.01 -0.23 -0.31 -0.29 -0.03 0.01 -0.05 25 26 27 A A A Frequencies -- 1466.0051 1512.0795 1512.3799 Red. masses -- 1.2258 1.0489 1.0488 Frc consts -- 1.5522 1.4129 1.4134 IR Inten -- 0.0006 0.0028 0.0003 Raman Activ -- 0.6549 0.1495 0.0237 Depolar (P) -- 0.0003 0.7499 0.7492 Depolar (U) -- 0.0006 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.02 0.01 0.02 0.03 0.00 -0.02 3 1 -0.04 0.26 0.10 -0.26 0.07 0.08 -0.33 -0.18 -0.01 4 1 0.05 0.26 -0.09 -0.19 -0.02 -0.29 0.07 0.21 -0.04 5 1 -0.16 0.23 -0.07 0.14 -0.14 -0.05 -0.11 -0.08 0.39 6 6 -0.06 0.01 0.04 -0.02 -0.01 -0.02 0.00 -0.03 0.02 7 1 0.15 -0.13 -0.22 0.10 -0.15 -0.06 -0.06 0.29 -0.31 8 1 0.22 0.06 -0.17 0.15 0.05 0.28 -0.23 -0.07 0.04 9 1 0.27 -0.09 -0.04 -0.03 0.26 0.05 0.26 0.24 0.04 10 6 -0.01 0.02 -0.07 0.02 -0.02 -0.01 -0.02 0.02 0.01 11 1 -0.05 -0.14 0.25 -0.20 0.23 0.10 0.19 -0.24 -0.07 12 1 0.15 -0.10 0.22 0.14 0.11 0.13 -0.12 -0.04 -0.13 13 1 0.03 0.05 0.28 -0.16 -0.06 -0.12 0.21 0.06 0.09 14 6 0.06 0.04 0.02 -0.02 0.03 0.01 -0.01 0.01 0.00 15 1 -0.22 -0.19 0.02 0.26 -0.31 -0.13 0.14 -0.12 -0.06 16 1 -0.26 -0.03 -0.11 -0.09 -0.01 -0.27 -0.07 -0.01 -0.08 17 1 -0.13 -0.18 -0.17 0.13 -0.04 0.25 0.06 -0.06 0.13 28 29 30 A A A Frequencies -- 1512.6578 1520.7401 1521.1268 Red. masses -- 1.0487 1.0420 1.0419 Frc consts -- 1.4138 1.4198 1.4204 IR Inten -- 0.0018 0.0014 0.0007 Raman Activ -- 0.0331 57.3591 57.4943 Depolar (P) -- 0.7497 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.02 0.00 -0.02 3 1 0.08 -0.11 -0.06 0.21 -0.13 -0.09 -0.30 -0.14 0.01 4 1 0.15 0.07 0.19 0.22 0.06 0.30 0.02 0.18 -0.07 5 1 -0.13 0.07 0.14 -0.17 0.14 0.13 -0.07 -0.09 0.30 6 6 -0.01 -0.01 -0.02 0.02 0.01 0.02 0.00 0.03 -0.01 7 1 0.08 -0.12 -0.04 -0.13 0.21 0.02 0.02 -0.19 0.27 8 1 0.12 0.04 0.21 -0.20 -0.06 -0.30 0.15 0.04 -0.12 9 1 -0.03 0.18 0.04 0.08 -0.24 -0.06 -0.20 -0.26 -0.04 10 6 0.03 0.03 0.00 0.02 -0.02 -0.01 -0.02 -0.02 0.00 11 1 0.07 0.08 -0.19 -0.22 0.25 0.11 -0.03 -0.10 0.16 12 1 -0.08 -0.40 0.00 0.15 0.11 0.16 0.05 0.32 -0.03 13 1 -0.34 -0.04 0.17 -0.17 -0.06 -0.14 0.30 0.04 -0.13 14 6 -0.01 -0.01 0.03 -0.02 0.02 0.01 0.00 -0.01 0.02 15 1 -0.15 -0.18 0.01 0.20 -0.25 -0.10 -0.15 -0.11 0.01 16 1 0.25 0.01 -0.34 -0.07 -0.01 -0.22 0.21 0.02 -0.23 17 1 -0.02 0.36 -0.15 0.11 -0.02 0.20 -0.03 0.29 -0.14 31 32 33 A A A Frequencies -- 1546.0434 1546.5914 1547.2688 Red. masses -- 1.0608 1.0609 1.0607 Frc consts -- 1.4939 1.4951 1.4961 IR Inten -- 7.7999 7.7753 7.7216 Raman Activ -- 0.0145 0.0145 0.0309 Depolar (P) -- 0.7499 0.7401 0.7393 Depolar (U) -- 0.8571 0.8506 0.8501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.01 -0.04 0.03 -0.04 -0.02 -0.03 2 6 -0.01 -0.01 0.01 -0.01 0.01 0.02 -0.02 0.00 -0.02 3 1 0.24 0.16 0.01 0.14 0.16 0.03 0.30 -0.12 -0.10 4 1 -0.04 -0.17 0.04 -0.11 -0.19 -0.06 0.22 0.00 0.34 5 1 0.06 0.08 -0.28 0.13 0.00 -0.27 -0.17 0.19 0.05 6 6 0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.02 7 1 -0.01 -0.06 0.14 -0.07 0.29 -0.27 0.15 -0.19 -0.12 8 1 0.05 0.01 -0.07 -0.27 -0.07 0.03 0.18 0.05 0.38 9 1 -0.11 -0.12 -0.02 0.25 0.17 0.01 -0.06 0.35 0.08 10 6 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 11 1 0.25 -0.33 -0.09 -0.09 -0.01 0.16 -0.04 -0.09 0.17 12 1 -0.18 -0.06 -0.21 0.09 0.24 0.04 0.05 0.32 -0.03 13 1 0.28 0.09 0.17 0.15 0.02 -0.12 0.28 0.03 -0.16 14 6 -0.02 0.02 0.01 0.00 -0.01 0.02 0.01 0.01 0.00 15 1 0.21 -0.34 -0.12 -0.24 -0.09 0.04 0.03 0.04 0.00 16 1 -0.06 -0.02 -0.33 0.27 0.02 -0.21 -0.08 0.00 0.07 17 1 0.14 0.05 0.23 -0.05 0.34 -0.21 0.00 -0.10 0.02 34 35 36 A A A Frequencies -- 3032.5065 3032.8997 3033.3270 Red. masses -- 1.0344 1.0344 1.0344 Frc consts -- 5.6046 5.6059 5.6074 IR Inten -- 36.7074 37.2785 37.0260 Raman Activ -- 0.1702 0.2793 0.3512 Depolar (P) -- 0.7372 0.4954 0.3148 Depolar (U) -- 0.8487 0.6625 0.4789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 3 1 0.05 -0.07 0.27 0.06 -0.10 0.38 -0.02 0.04 -0.13 4 1 0.23 -0.06 -0.15 0.32 -0.09 -0.22 -0.11 0.03 0.07 5 1 -0.21 -0.14 -0.09 -0.31 -0.21 -0.14 0.11 0.07 0.05 6 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.02 7 1 -0.06 -0.04 -0.03 0.08 0.05 0.04 -0.38 -0.25 -0.17 8 1 -0.02 0.08 -0.01 0.02 -0.10 0.01 -0.09 0.46 -0.03 9 1 0.01 -0.02 0.08 -0.02 0.03 -0.11 0.08 -0.11 0.45 10 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 0.01 -0.02 11 1 -0.09 -0.06 -0.04 0.30 0.20 0.14 0.23 0.15 0.10 12 1 0.10 -0.03 -0.07 -0.32 0.08 0.21 -0.23 0.06 0.15 13 1 -0.03 0.13 -0.01 0.08 -0.38 0.02 0.06 -0.28 0.02 14 6 0.03 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.08 0.12 -0.46 0.02 -0.03 0.10 -0.01 0.02 -0.08 16 1 0.09 -0.47 0.03 -0.02 0.12 -0.01 0.01 -0.08 0.00 17 1 -0.39 0.11 0.26 0.09 -0.02 -0.06 -0.05 0.02 0.04 37 38 39 A A A Frequencies -- 3044.7110 3098.6270 3098.7547 Red. masses -- 1.0363 1.1033 1.1032 Frc consts -- 5.6602 6.2412 6.2414 IR Inten -- 0.0212 0.0288 0.0258 Raman Activ -- 378.0298 0.6355 1.2023 Depolar (P) -- 0.0000 0.7498 0.7455 Depolar (U) -- 0.0000 0.8570 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 -0.02 -0.01 -0.05 -0.05 -0.01 0.01 3 1 -0.05 0.07 -0.27 0.07 -0.12 0.43 -0.02 0.01 -0.04 4 1 -0.23 0.07 0.15 -0.12 0.03 0.07 0.31 -0.09 -0.21 5 1 0.22 0.15 0.10 0.24 0.16 0.10 0.26 0.18 0.13 6 6 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.02 7 1 0.24 0.15 0.10 0.06 0.04 0.02 -0.27 -0.17 -0.11 8 1 0.06 -0.29 0.02 0.00 -0.01 0.00 0.05 -0.22 0.02 9 1 -0.05 0.07 -0.29 0.01 -0.02 0.08 -0.01 0.03 -0.11 10 6 0.00 0.01 -0.02 0.02 0.04 0.01 -0.01 0.02 0.01 11 1 0.22 0.15 0.10 -0.30 -0.19 -0.14 0.00 0.00 0.00 12 1 -0.23 0.06 0.16 -0.05 0.02 0.04 0.14 -0.03 -0.10 13 1 0.06 -0.28 0.02 0.07 -0.31 0.03 0.03 -0.17 0.01 14 6 0.02 0.01 0.01 0.00 -0.03 0.05 0.04 -0.04 -0.03 15 1 -0.05 0.07 -0.27 -0.09 0.12 -0.49 0.03 -0.04 0.13 16 1 0.05 -0.28 0.02 -0.06 0.32 -0.01 -0.06 0.40 -0.03 17 1 -0.23 0.06 0.15 0.16 -0.05 -0.09 -0.45 0.11 0.29 40 41 42 A A A Frequencies -- 3099.2867 3099.6481 3099.7428 Red. masses -- 1.1032 1.1020 1.1019 Frc consts -- 6.2436 6.2384 6.2382 IR Inten -- 0.1274 0.0328 0.1594 Raman Activ -- 0.8185 14.0998 16.0407 Depolar (P) -- 0.7498 0.7497 0.7499 Depolar (U) -- 0.8570 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.05 0.01 0.00 0.03 0.04 0.01 0.01 3 1 -0.07 0.10 -0.34 -0.04 0.07 -0.27 -0.01 0.04 -0.13 4 1 0.35 -0.10 -0.23 0.07 -0.02 -0.04 -0.21 0.07 0.15 5 1 0.05 0.03 0.03 -0.16 -0.11 -0.06 -0.31 -0.21 -0.14 6 6 -0.02 0.02 -0.04 -0.03 -0.05 -0.02 -0.01 0.03 -0.03 7 1 0.14 0.10 0.05 0.40 0.25 0.17 0.05 0.04 0.01 8 1 0.05 -0.27 0.01 -0.09 0.38 -0.03 0.06 -0.32 0.01 9 1 0.06 -0.11 0.43 0.01 -0.04 0.11 0.06 -0.09 0.38 10 6 0.05 -0.02 -0.01 0.00 0.05 0.01 -0.04 -0.01 0.01 11 1 -0.17 -0.13 -0.09 -0.25 -0.16 -0.12 0.26 0.18 0.13 12 1 -0.38 0.10 0.26 0.14 -0.02 -0.09 0.28 -0.08 -0.20 13 1 -0.04 0.23 -0.02 0.10 -0.47 0.04 -0.01 -0.01 0.00 14 6 0.00 -0.01 0.01 0.01 -0.01 -0.02 0.02 -0.04 0.02 15 1 -0.02 0.03 -0.13 0.03 -0.04 0.16 -0.05 0.06 -0.28 16 1 -0.01 0.07 0.00 -0.01 0.07 -0.01 -0.07 0.38 -0.02 17 1 0.06 -0.02 -0.04 -0.20 0.05 0.12 -0.08 0.01 0.06 43 44 45 A A A Frequencies -- 3107.0061 3107.2538 3107.3415 Red. masses -- 1.1013 1.1012 1.1013 Frc consts -- 6.2637 6.2643 6.2649 IR Inten -- 96.4523 96.6154 96.2897 Raman Activ -- 143.1605 143.1695 143.1128 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.04 -0.03 -0.01 0.00 -0.03 -0.01 -0.03 3 1 -0.06 0.09 -0.31 0.00 -0.02 0.06 0.05 -0.09 0.32 4 1 0.34 -0.10 -0.22 0.18 -0.05 -0.12 0.03 -0.01 -0.03 5 1 0.06 0.04 0.04 0.23 0.17 0.11 0.29 0.20 0.13 6 6 0.01 0.01 0.01 -0.02 -0.05 0.00 -0.03 0.02 -0.05 7 1 -0.11 -0.07 -0.05 0.33 0.20 0.14 0.21 0.14 0.08 8 1 0.01 -0.03 0.00 -0.10 0.45 -0.03 0.05 -0.24 0.00 9 1 -0.02 0.03 -0.12 -0.01 0.00 -0.06 0.07 -0.12 0.48 10 6 -0.04 0.03 0.01 -0.03 -0.05 -0.01 -0.03 0.01 0.01 11 1 0.09 0.07 0.05 0.35 0.22 0.17 0.13 0.09 0.07 12 1 0.34 -0.08 -0.24 0.06 -0.03 -0.04 0.22 -0.06 -0.15 13 1 0.05 -0.29 0.03 -0.08 0.36 -0.03 0.02 -0.12 0.01 14 6 -0.03 0.02 0.04 0.01 -0.03 0.02 -0.01 0.03 -0.03 15 1 -0.06 0.08 -0.28 -0.03 0.05 -0.20 0.06 -0.07 0.32 16 1 0.03 -0.20 0.02 -0.04 0.26 -0.01 0.06 -0.34 0.01 17 1 0.42 -0.10 -0.26 -0.03 0.00 0.02 0.02 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 72.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 409.17673 409.21439 409.28752 X 0.99993 -0.01140 0.00421 Y 0.01149 0.99972 -0.02080 Z -0.00397 0.02084 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21168 0.21166 0.21162 Rotational constants (GHZ): 4.41066 4.41026 4.40947 Zero-point vibrational energy 421008.9 (Joules/Mol) 100.62355 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 298.30 395.52 397.98 400.72 471.85 (Kelvin) 474.17 596.50 598.31 600.66 1053.04 1343.03 1343.91 1344.75 1396.19 1397.07 1398.44 1583.60 1584.24 1854.24 1854.71 1854.91 2053.13 2053.73 2054.16 2109.25 2175.54 2175.97 2176.37 2188.00 2188.56 2224.41 2225.20 2226.17 4363.10 4363.66 4364.28 4380.65 4458.23 4458.41 4459.18 4459.70 4459.83 4470.28 4470.64 4470.77 Zero-point correction= 0.160354 (Hartree/Particle) Thermal correction to Energy= 0.167251 Thermal correction to Enthalpy= 0.168196 Thermal correction to Gibbs Free Energy= 0.131250 Sum of electronic and zero-point Energies= -197.612628 Sum of electronic and thermal Energies= -197.605731 Sum of electronic and thermal Enthalpies= -197.604786 Sum of electronic and thermal Free Energies= -197.641732 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.952 25.787 77.759 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.743 Rotational 0.889 2.981 25.730 Vibrational 103.174 19.826 13.286 Vibration 1 0.641 1.829 2.067 Vibration 2 0.677 1.720 1.565 Vibration 3 0.678 1.717 1.555 Vibration 4 0.679 1.713 1.543 Vibration 5 0.711 1.620 1.270 Vibration 6 0.712 1.616 1.262 Vibration 7 0.778 1.439 0.911 Vibration 8 0.779 1.436 0.906 Vibration 9 0.781 1.432 0.901 Q Log10(Q) Ln(Q) Total Bot 0.426129D-60 -60.370459 -139.008120 Total V=0 0.243797D+14 13.387029 30.824773 Vib (Bot) 0.188993D-72 -72.723554 -167.452171 Vib (Bot) 1 0.958992D+00 -0.018185 -0.041872 Vib (Bot) 2 0.701260D+00 -0.154121 -0.354877 Vib (Bot) 3 0.696308D+00 -0.157198 -0.361963 Vib (Bot) 4 0.690851D+00 -0.160616 -0.369832 Vib (Bot) 5 0.570446D+00 -0.243786 -0.561337 Vib (Bot) 6 0.567105D+00 -0.246336 -0.567211 Vib (Bot) 7 0.425269D+00 -0.371337 -0.855034 Vib (Bot) 8 0.423582D+00 -0.373063 -0.859009 Vib (Bot) 9 0.421403D+00 -0.375303 -0.864166 Vib (V=0) 0.108127D+02 1.033934 2.380722 Vib (V=0) 1 0.158151D+01 0.199072 0.458381 Vib (V=0) 2 0.136126D+01 0.133940 0.308409 Vib (V=0) 3 0.135723D+01 0.132654 0.305447 Vib (V=0) 4 0.135280D+01 0.131235 0.302179 Vib (V=0) 5 0.125856D+01 0.099873 0.229966 Vib (V=0) 6 0.125605D+01 0.099006 0.227970 Vib (V=0) 7 0.115639D+01 0.063106 0.145307 Vib (V=0) 8 0.115530D+01 0.062696 0.144362 Vib (V=0) 9 0.115390D+01 0.062167 0.143144 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240604D+08 7.381303 16.996078 Rotational 0.937112D+05 4.971792 11.447973 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062606 -0.000039540 0.000032671 2 6 0.000004281 0.000086981 0.000076745 3 1 -0.000003981 0.000007278 0.000024050 4 1 0.000023453 -0.000006985 -0.000011718 5 1 -0.000013861 -0.000046054 -0.000020191 6 6 0.000050905 0.000000287 -0.000074038 7 1 -0.000045409 -0.000008006 -0.000026788 8 1 -0.000005052 0.000036878 0.000067760 9 1 0.000036191 0.000001309 -0.000004988 10 6 0.000020796 -0.000000950 -0.000044228 11 1 -0.000017082 0.000025726 -0.000042532 12 1 0.000016389 -0.000058916 0.000003567 13 1 -0.000001196 -0.000005014 0.000090701 14 6 -0.000041175 0.000003951 -0.000044594 15 1 -0.000001539 0.000019966 -0.000014021 16 1 0.000007661 0.000003949 -0.000023217 17 1 0.000032224 -0.000020859 0.000010819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090701 RMS 0.000035978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061469 RMS 0.000025988 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. Eigenvalues --- 0.00205 0.00346 0.00351 0.00356 0.04447 Eigenvalues --- 0.04469 0.04493 0.04689 0.04691 0.04695 Eigenvalues --- 0.04806 0.04818 0.04865 0.04870 0.04871 Eigenvalues --- 0.11259 0.11356 0.12357 0.12367 0.12371 Eigenvalues --- 0.13187 0.14201 0.14208 0.14224 0.15493 Eigenvalues --- 0.15525 0.15528 0.18239 0.18249 0.27296 Eigenvalues --- 0.27339 0.27377 0.31268 0.33267 0.33272 Eigenvalues --- 0.33279 0.33500 0.33504 0.33612 0.33618 Eigenvalues --- 0.33620 0.34315 0.34328 0.34339 0.34594 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 53.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00440547 RMS(Int)= 0.00001636 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91068 0.00001 0.00000 0.00006 0.00006 2.91075 R2 2.91082 0.00003 0.00000 0.00016 0.00016 2.91099 R3 2.91075 0.00003 0.00000 -0.00001 -0.00001 2.91074 R4 2.91085 -0.00005 0.00000 -0.00015 -0.00015 2.91070 R5 2.07327 0.00001 0.00000 -0.00002 -0.00002 2.07325 R6 2.07329 0.00000 0.00000 0.00001 0.00001 2.07330 R7 2.07316 0.00003 0.00000 0.00011 0.00011 2.07327 R8 2.07327 0.00001 0.00000 0.00001 0.00001 2.07328 R9 2.07327 0.00000 0.00000 0.00004 0.00004 2.07331 R10 2.07323 0.00001 0.00000 0.00002 0.00002 2.07325 R11 2.07325 0.00002 0.00000 0.00002 0.00002 2.07327 R12 2.07322 0.00004 0.00000 0.00012 0.00012 2.07334 R13 2.07325 0.00000 0.00000 0.00002 0.00002 2.07327 R14 2.07326 0.00002 0.00000 0.00006 0.00006 2.07331 R15 2.07331 0.00000 0.00000 -0.00004 -0.00004 2.07327 R16 2.07322 0.00003 0.00000 0.00008 0.00008 2.07330 A1 1.91081 0.00001 0.00000 0.00005 0.00005 1.91086 A2 1.91055 -0.00001 0.00000 0.00007 0.00007 1.91062 A3 1.91077 -0.00001 0.00000 -0.00012 -0.00012 1.91065 A4 1.91031 0.00001 0.00000 0.00008 0.00008 1.91039 A5 1.91091 -0.00003 0.00000 -0.00042 -0.00042 1.91050 A6 1.91045 0.00002 0.00000 0.00033 0.00033 1.91078 A7 1.94010 -0.00001 0.00000 -0.00001 -0.00001 1.94009 A8 1.94029 0.00003 0.00000 0.00010 0.00010 1.94039 A9 1.94020 -0.00004 0.00000 -0.00016 -0.00016 1.94005 A10 1.88002 -0.00001 0.00000 -0.00001 -0.00001 1.88001 A11 1.88018 0.00003 0.00000 0.00032 0.00032 1.88050 A12 1.88029 -0.00001 0.00000 -0.00024 -0.00024 1.88005 A13 1.93980 0.00006 0.00000 0.00048 0.00048 1.94027 A14 1.94026 -0.00006 0.00000 -0.00048 -0.00048 1.93978 A15 1.94055 -0.00002 0.00000 -0.00019 -0.00019 1.94036 A16 1.88002 0.00001 0.00000 0.00019 0.00019 1.88020 A17 1.88021 -0.00001 0.00000 0.00012 0.00012 1.88032 A18 1.88025 0.00002 0.00000 -0.00010 -0.00010 1.88015 A19 1.94039 -0.00004 0.00000 -0.00029 -0.00029 1.94010 A20 1.93991 0.00006 0.00000 0.00039 0.00039 1.94029 A21 1.94019 0.00001 0.00000 0.00002 0.00002 1.94021 A22 1.88022 0.00000 0.00000 0.00007 0.00007 1.88029 A23 1.88013 0.00003 0.00000 0.00026 0.00026 1.88039 A24 1.88026 -0.00004 0.00000 -0.00045 -0.00045 1.87981 A25 1.94019 0.00000 0.00000 -0.00008 -0.00008 1.94011 A26 1.94031 -0.00003 0.00000 -0.00022 -0.00022 1.94010 A27 1.94016 -0.00002 0.00000 0.00002 0.00002 1.94018 A28 1.88026 0.00001 0.00000 -0.00004 -0.00005 1.88022 A29 1.88016 0.00002 0.00000 0.00006 0.00006 1.88022 A30 1.87999 0.00003 0.00000 0.00029 0.00029 1.88028 D1 1.04765 -0.00001 0.00000 0.00009 0.00009 1.04773 D2 -3.14133 -0.00001 0.00000 0.00014 0.00014 -3.14119 D3 -1.04671 -0.00003 0.00000 -0.00020 -0.00020 -1.04691 D4 -3.14148 0.00000 0.00000 0.00026 0.00026 -3.14122 D5 -1.04727 0.00001 0.00000 0.00031 0.00031 -1.04696 D6 1.04735 -0.00001 0.00000 -0.00003 -0.00003 1.04732 D7 -1.04728 0.00002 0.00000 0.00064 0.00064 -1.04665 D8 1.04693 0.00002 0.00000 0.00069 0.00069 1.04761 D9 3.14155 0.00001 0.00000 0.00035 0.00035 -3.14129 D10 1.04270 0.00004 0.00000 0.00834 0.00834 1.05103 D11 3.13668 0.00005 0.00000 0.00857 0.00857 -3.13793 D12 -1.05172 0.00002 0.00000 0.00800 0.00800 -1.04372 D13 -1.05151 0.00003 0.00000 0.00817 0.00817 -1.04334 D14 1.04248 0.00005 0.00000 0.00840 0.00840 1.05088 D15 3.13726 0.00002 0.00000 0.00783 0.00783 -3.13809 D16 3.13754 0.00002 0.00000 0.00797 0.00797 -3.13768 D17 -1.05166 0.00003 0.00000 0.00820 0.00820 -1.04346 D18 1.04312 0.00000 0.00000 0.00763 0.00763 1.05075 D19 -1.03586 -0.00004 0.00000 -0.00950 -0.00950 -1.04537 D20 1.05854 -0.00003 0.00000 -0.00935 -0.00935 1.04919 D21 -3.13033 -0.00004 0.00000 -0.00965 -0.00965 -3.13998 D22 1.05850 -0.00002 0.00000 -0.00935 -0.00935 1.04916 D23 -3.13029 -0.00002 0.00000 -0.00919 -0.00919 -3.13948 D24 -1.03597 -0.00003 0.00000 -0.00949 -0.00949 -1.04546 D25 -3.13026 -0.00004 0.00000 -0.00961 -0.00961 -3.13986 D26 -1.03586 -0.00003 0.00000 -0.00945 -0.00945 -1.04531 D27 1.05846 -0.00004 0.00000 -0.00975 -0.00975 1.04871 D28 1.04536 0.00001 0.00000 0.00066 0.00066 1.04602 D29 3.13995 -0.00001 0.00000 0.00040 0.00040 3.14035 D30 -1.04900 0.00000 0.00000 0.00063 0.00063 -1.04837 D31 -1.04951 0.00002 0.00000 0.00092 0.00092 -1.04859 D32 1.04508 0.00000 0.00000 0.00066 0.00066 1.04575 D33 3.13932 0.00001 0.00000 0.00089 0.00089 3.14021 D34 3.13962 0.00001 0.00000 0.00088 0.00088 3.14050 D35 -1.04897 -0.00001 0.00000 0.00062 0.00062 -1.04835 D36 1.04526 0.00000 0.00000 0.00085 0.00085 1.04611 Item Value Threshold Converged? 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H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 1 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 14:50:55 2010.