Entering Gaussian System, Link 0=g03 Input=b00025.gjf Output=b00025.log Initial command: l1.exe .\gxx.inp b00025.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1552. 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 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=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; 4/69=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=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=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=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- Cycloheptatriene ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.1631 0.4796 1.4999 H 0.19686 0.48163 2.58342 C 1.28559 0.49681 0.80799 H 2.2313 0.55238 1.33496 C 1.38858 0.43058 -0.66925 H 2.27257 0.8942 -1.09325 C 0.56232 -0.21278 -1.48323 H 0.8042 -0.24913 -2.5398 C -0.63029 -0.99498 -1.07942 H -0.85513 -1.85084 -1.70561 C -1.40021 -0.73766 -0.04017 H -2.22237 -1.40208 0.20014 C -1.21971 0.48537 0.85448 H -1.98842 0.50109 1.62236 H -1.3353 1.39107 0.25596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.163100 0.479599 1.499904 2 1 0 0.196862 0.481634 2.583424 3 6 0 1.285592 0.496807 0.807992 4 1 0 2.231302 0.552384 1.334955 5 6 0 1.388578 0.430584 -0.669250 6 1 0 2.272574 0.894204 -1.093249 7 6 0 0.562320 -0.212775 -1.483229 8 1 0 0.804203 -0.249131 -2.539798 9 6 0 -0.630295 -0.994982 -1.079424 10 1 0 -0.855129 -1.850837 -1.705609 11 6 0 -1.400207 -0.737655 -0.040171 12 1 0 -2.222370 -1.402078 0.200143 13 6 0 -1.219707 0.485365 0.854480 14 1 0 -1.988425 0.501094 1.622361 15 1 0 -1.335302 1.391071 0.255961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084048 0.000000 3 C 1.318722 2.082720 0.000000 4 H 2.076046 2.388017 1.084041 0.000000 5 C 2.491873 3.464489 1.482308 2.177581 0.000000 6 H 3.368415 4.242254 2.178709 2.452492 1.084512 7 C 3.088340 4.141670 2.505259 3.363500 1.326339 8 H 4.154667 5.210594 3.463504 4.206275 2.074236 9 C 3.075190 4.034977 3.075450 4.051210 2.505260 10 H 4.091825 4.994287 4.051210 4.954448 3.363501 11 C 2.509476 3.304626 3.075190 4.091825 3.088340 12 H 3.304626 3.883437 4.034977 4.994288 4.141671 13 C 1.526028 2.235158 2.505756 3.484940 3.021242 14 H 2.155114 2.387362 3.373781 4.229814 4.081740 15 H 2.150205 2.931158 2.823744 3.819462 3.032832 6 7 8 9 10 6 H 0.000000 7 C 2.074237 0.000000 8 H 2.357082 1.084513 0.000000 9 C 3.463504 1.482307 2.178709 0.000000 10 H 4.206276 2.177581 2.452491 1.084041 0.000000 11 C 4.154667 2.491873 3.368415 1.318722 2.076046 12 H 5.210594 3.464489 4.242253 2.082720 2.388017 13 C 4.019555 3.021242 4.019555 2.505756 3.484940 14 H 5.068055 4.081740 5.068055 3.373782 4.229814 15 H 3.883814 3.032832 3.883814 2.823744 3.819461 11 12 13 14 15 11 C 0.000000 12 H 1.084048 0.000000 13 C 1.526027 2.235158 0.000000 14 H 2.155114 2.387362 1.086654 0.000000 15 H 2.150205 2.931157 1.091737 1.756610 0.000000 Stoichiometry C7H8 Framework group C1[X(C7H8)] Deg. of freedom 39 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 -0.947294 -1.254742 -0.185976 2 1 0 -1.679561 -1.941725 -0.594630 3 6 0 0.337872 -1.537724 -0.271411 4 1 0 0.644424 -2.477221 -0.716963 5 6 0 1.445042 -0.663164 0.183073 6 1 0 2.356851 -1.178531 0.464441 7 6 0 1.445036 0.663176 0.183072 8 1 0 2.356841 1.178551 0.464439 9 6 0 0.337859 1.537726 -0.271411 10 1 0 0.644402 2.477227 -0.716962 11 6 0 -0.947304 1.254734 -0.185976 12 1 0 -1.679577 1.941712 -0.594628 13 6 0 -1.485927 -0.000006 0.495399 14 1 0 -2.572272 -0.000011 0.469471 15 1 0 -1.182807 -0.000005 1.544212 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6667466 3.6354635 1.9855266 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.790125296362 -2.371118665113 -0.351443766040 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 -1.790125296362 -2.371118665113 -0.351443766040 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 -1.790125296362 -2.371118665113 -0.351443766040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.790125296362 -2.371118665113 -0.351443766040 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.173910072564 -3.669329017812 -1.123687467155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -3.173910072564 -3.669329017812 -1.123687467155 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 0.638485184413 -2.905876381268 -0.512892640581 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 C3 Shell 8 SP 3 bf 19 - 22 0.638485184413 -2.905876381268 -0.512892640581 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 C3 Shell 9 SP 1 bf 23 - 26 0.638485184413 -2.905876381268 -0.512892640581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 0.638485184413 -2.905876381268 -0.512892640581 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 1.217784141481 -4.681269121831 -1.354863978428 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 1.217784141481 -4.681269121831 -1.354863978428 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.730732886951 -1.253197424258 0.345957335214 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 C5 Shell 14 SP 3 bf 36 - 39 2.730732886951 -1.253197424258 0.345957335214 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 C5 Shell 15 SP 1 bf 40 - 43 2.730732886951 -1.253197424258 0.345957335214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.730732886951 -1.253197424258 0.345957335214 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.453802301487 -2.227100374809 0.877666181457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.453802301487 -2.227100374809 0.877666181457 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.730722143423 1.253220311566 0.345955712488 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 C7 Shell 20 SP 3 bf 53 - 56 2.730722143423 1.253220311566 0.345955712488 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 C7 Shell 21 SP 1 bf 57 - 60 2.730722143423 1.253220311566 0.345955712488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.730722143423 1.253220311566 0.345955712488 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 4.453783763807 2.227138506485 0.877662523624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 4.453783763807 2.227138506485 0.877662523624 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 0.638460619610 2.905881542278 -0.512892998695 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 C9 Shell 26 SP 3 bf 70 - 73 0.638460619610 2.905881542278 -0.512892998695 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 C9 Shell 27 SP 1 bf 74 - 77 0.638460619610 2.905881542278 -0.512892998695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 0.638460619610 2.905881542278 -0.512892998695 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 1.217743786691 4.681280236864 -1.354862607291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 1.217743786691 4.681280236864 -1.354862607291 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.790145630178 2.371103584424 -0.351442978907 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 C11 Shell 32 SP 3 bf 87 - 90 -1.790145630178 2.371103584424 -0.351442978907 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 C11 Shell 33 SP 1 bf 91 - 94 -1.790145630178 2.371103584424 -0.351442978907 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.790145630178 2.371103584424 -0.351442978907 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.173941383903 3.669303561107 -1.123684398491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.173941383903 3.669303561107 -1.123684398491 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -2.807995215031 -0.000011903788 0.936169119615 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 C13 Shell 38 SP 3 bf 104 - 107 -2.807995215031 -0.000011903788 0.936169119615 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 C13 Shell 39 SP 1 bf 108 - 111 -2.807995215031 -0.000011903788 0.936169119615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -2.807995215031 -0.000011903788 0.936169119615 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.860888871561 -0.000020773036 0.887172518177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -4.860888871561 -0.000020773036 0.887172518177 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.235181822390 -0.000009400019 2.918138529548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.235181822390 -0.000009400019 2.918138529548 0.1612777588D+00 0.1000000000D+01 There are 121 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.5661778220 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -271.504941906 A.U. after 13 cycles Convg = 0.2625D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 28 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 66.32 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18628 -10.18501 -10.18453 -10.18451 -10.18409 Alpha occ. eigenvalues -- -10.17929 -10.17929 -0.83120 -0.76138 -0.75836 Alpha occ. eigenvalues -- -0.66171 -0.61879 -0.52843 -0.50588 -0.49704 Alpha occ. eigenvalues -- -0.44308 -0.44055 -0.41952 -0.37165 -0.37042 Alpha occ. eigenvalues -- -0.35427 -0.32475 -0.30596 -0.25443 -0.21771 Alpha virt. eigenvalues -- -0.02025 0.03167 0.09054 0.10730 0.13196 Alpha virt. eigenvalues -- 0.13334 0.15438 0.18705 0.19308 0.19744 Alpha virt. eigenvalues -- 0.21432 0.22160 0.27393 0.33788 0.35812 Alpha virt. eigenvalues -- 0.39580 0.39630 0.48454 0.49594 0.52498 Alpha virt. eigenvalues -- 0.54198 0.55688 0.57595 0.57637 0.59854 Alpha virt. eigenvalues -- 0.62961 0.63645 0.64604 0.68177 0.68619 Alpha virt. eigenvalues -- 0.69495 0.71767 0.74982 0.82267 0.84608 Alpha virt. eigenvalues -- 0.84921 0.85480 0.86747 0.88174 0.90188 Alpha virt. eigenvalues -- 0.91075 0.92027 0.95609 0.97088 0.99402 Alpha virt. eigenvalues -- 1.02988 1.08463 1.10618 1.12390 1.17925 Alpha virt. eigenvalues -- 1.20261 1.35475 1.39402 1.40002 1.47045 Alpha virt. eigenvalues -- 1.53288 1.55020 1.57729 1.59737 1.66830 Alpha virt. eigenvalues -- 1.74980 1.75305 1.81829 1.92159 1.94274 Alpha virt. eigenvalues -- 1.97806 1.98669 1.99817 2.02033 2.06566 Alpha virt. eigenvalues -- 2.08366 2.18751 2.19340 2.22555 2.28488 Alpha virt. eigenvalues -- 2.33845 2.36256 2.41646 2.52157 2.53698 Alpha virt. eigenvalues -- 2.57182 2.58846 2.62416 2.72314 2.74178 Alpha virt. eigenvalues -- 2.80937 2.97018 3.00339 3.23167 4.07593 Alpha virt. eigenvalues -- 4.15821 4.16373 4.28310 4.32215 4.51844 Alpha virt. eigenvalues -- 4.58378 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18628 -10.18501 -10.18453 -10.18451 -10.18409 1 1 C 1S 0.06264 0.01389 -0.69821 0.69628 0.02316 2 2S 0.00294 0.00067 -0.03517 0.03443 0.00127 3 2PX 0.00006 -0.00001 -0.00002 0.00004 0.00008 4 2PY -0.00008 -0.00005 -0.00026 0.00003 0.00001 5 2PZ -0.00006 -0.00004 0.00001 0.00003 0.00005 6 3S 0.00347 -0.00102 0.01263 -0.00933 0.00012 7 3PX -0.00147 -0.00013 0.00117 -0.00096 -0.00010 8 3PY 0.00277 -0.00074 0.00212 0.00011 0.00022 9 3PZ 0.00122 -0.00027 0.00089 -0.00029 -0.00009 10 4XX -0.00072 -0.00006 0.00623 -0.00647 -0.00026 11 4YY -0.00084 -0.00015 0.00660 -0.00659 -0.00023 12 4ZZ -0.00079 -0.00017 0.00654 -0.00682 -0.00017 13 4XY 0.00014 -0.00004 0.00007 -0.00005 0.00003 14 4XZ 0.00011 -0.00002 -0.00006 -0.00004 0.00000 15 4YZ -0.00008 0.00000 -0.00006 0.00009 -0.00004 16 2 H 1S -0.00016 -0.00002 0.00029 -0.00025 -0.00001 17 2S 0.00023 -0.00008 -0.00101 0.00135 -0.00012 18 3 C 1S 0.00422 0.01913 -0.06612 0.06507 -0.01956 19 2S 0.00008 0.00071 -0.00275 0.00283 -0.00084 20 2PX 0.00008 -0.00017 -0.00026 0.00029 0.00007 21 2PY -0.00005 -0.00017 0.00009 -0.00009 0.00010 22 2PZ -0.00006 -0.00006 0.00008 -0.00001 0.00005 23 3S 0.00021 0.00275 -0.00440 0.00277 -0.00353 24 3PX -0.00116 0.00092 0.00144 -0.00162 -0.00091 25 3PY -0.00053 0.00133 -0.00196 0.00042 -0.00183 26 3PZ -0.00014 0.00047 -0.00088 0.00020 -0.00052 27 4XX 0.00005 -0.00050 0.00087 -0.00080 0.00050 28 4YY -0.00006 -0.00030 0.00077 -0.00079 0.00037 29 4ZZ -0.00008 -0.00034 0.00078 -0.00077 0.00031 30 4XY -0.00001 -0.00010 0.00003 0.00000 0.00011 31 4XZ 0.00000 -0.00009 0.00001 -0.00003 0.00014 32 4YZ 0.00006 -0.00004 -0.00001 -0.00002 0.00002 33 4 H 1S -0.00005 -0.00005 -0.00002 -0.00005 0.00005 34 2S 0.00017 0.00028 -0.00067 0.00021 -0.00034 35 5 C 1S -0.00137 0.70141 -0.02119 -0.01557 -0.70154 36 2S -0.00020 0.03460 -0.00106 -0.00084 -0.03552 37 2PX 0.00011 -0.00006 -0.00006 0.00005 0.00012 38 2PY -0.00007 -0.00020 -0.00004 0.00002 -0.00036 39 2PZ -0.00001 -0.00003 -0.00002 0.00003 0.00008 40 3S 0.00093 -0.00726 0.00185 0.00030 0.01598 41 3PX -0.00060 0.00069 -0.00081 -0.00006 -0.00244 42 3PY -0.00013 0.00088 0.00030 -0.00013 0.00278 43 3PZ -0.00019 0.00029 -0.00015 -0.00010 -0.00099 44 4XX -0.00005 -0.00681 0.00019 0.00017 0.00649 45 4YY -0.00002 -0.00661 0.00023 0.00014 0.00613 46 4ZZ -0.00009 -0.00687 0.00022 0.00013 0.00664 47 4XY 0.00003 -0.00003 0.00003 0.00000 -0.00007 48 4XZ 0.00001 0.00003 0.00001 0.00000 -0.00006 49 4YZ 0.00003 0.00000 -0.00003 0.00001 -0.00004 50 6 H 1S 0.00001 -0.00026 0.00002 0.00000 0.00027 51 2S 0.00022 0.00133 0.00008 0.00005 -0.00076 52 7 C 1S -0.00137 0.70141 0.02118 -0.01560 0.70154 53 2S -0.00020 0.03460 0.00105 -0.00084 0.03552 54 2PX 0.00011 -0.00006 0.00006 0.00005 -0.00012 55 2PY 0.00007 0.00020 -0.00004 -0.00002 -0.00036 56 2PZ -0.00001 -0.00003 0.00002 0.00003 -0.00008 57 3S 0.00093 -0.00726 -0.00185 0.00030 -0.01598 58 3PX -0.00060 0.00069 0.00081 -0.00007 0.00244 59 3PY 0.00013 -0.00088 0.00030 0.00013 0.00278 60 3PZ -0.00019 0.00029 0.00015 -0.00010 0.00099 61 4XX -0.00005 -0.00681 -0.00019 0.00017 -0.00649 62 4YY -0.00002 -0.00661 -0.00023 0.00014 -0.00613 63 4ZZ -0.00009 -0.00687 -0.00022 0.00013 -0.00664 64 4XY -0.00003 0.00003 0.00003 0.00000 -0.00007 65 4XZ 0.00001 0.00003 -0.00001 0.00000 0.00006 66 4YZ -0.00003 0.00000 -0.00003 -0.00001 -0.00004 67 8 H 1S 0.00001 -0.00026 -0.00002 0.00000 -0.00027 68 2S 0.00022 0.00133 -0.00008 0.00005 0.00076 69 9 C 1S 0.00422 0.01913 0.06619 0.06500 0.01956 70 2S 0.00008 0.00071 0.00275 0.00283 0.00084 71 2PX 0.00008 -0.00017 0.00026 0.00029 -0.00007 72 2PY 0.00005 0.00017 0.00009 0.00009 0.00010 73 2PZ -0.00006 -0.00006 -0.00008 -0.00001 -0.00005 74 3S 0.00021 0.00275 0.00441 0.00276 0.00353 75 3PX -0.00116 0.00092 -0.00144 -0.00162 0.00091 76 3PY 0.00053 -0.00133 -0.00197 -0.00042 -0.00183 77 3PZ -0.00014 0.00047 0.00088 0.00020 0.00052 78 4XX 0.00005 -0.00050 -0.00087 -0.00080 -0.00050 79 4YY -0.00006 -0.00030 -0.00077 -0.00079 -0.00037 80 4ZZ -0.00008 -0.00034 -0.00078 -0.00077 -0.00031 81 4XY 0.00001 0.00010 0.00003 0.00000 0.00011 82 4XZ 0.00000 -0.00009 -0.00001 -0.00003 -0.00014 83 4YZ -0.00006 0.00004 -0.00001 0.00002 0.00002 84 10 H 1S -0.00005 -0.00005 0.00002 -0.00005 -0.00005 85 2S 0.00017 0.00028 0.00067 0.00020 0.00034 86 11 C 1S 0.06264 0.01389 0.69900 0.69549 -0.02316 87 2S 0.00294 0.00067 0.03521 0.03439 -0.00127 88 2PX 0.00006 -0.00001 0.00002 0.00004 -0.00008 89 2PY 0.00008 0.00005 -0.00026 -0.00003 0.00001 90 2PZ -0.00006 -0.00004 -0.00001 0.00003 -0.00005 91 3S 0.00347 -0.00102 -0.01264 -0.00932 -0.00012 92 3PX -0.00147 -0.00013 -0.00117 -0.00096 0.00010 93 3PY -0.00277 0.00074 0.00212 -0.00011 0.00022 94 3PZ 0.00122 -0.00027 -0.00089 -0.00029 0.00009 95 4XX -0.00072 -0.00006 -0.00623 -0.00646 0.00026 96 4YY -0.00084 -0.00015 -0.00661 -0.00658 0.00023 97 4ZZ -0.00079 -0.00017 -0.00654 -0.00681 0.00017 98 4XY -0.00014 0.00004 0.00007 0.00005 0.00003 99 4XZ 0.00011 -0.00002 0.00006 -0.00004 0.00000 100 4YZ 0.00008 0.00000 -0.00006 -0.00009 -0.00004 101 12 H 1S -0.00016 -0.00002 -0.00029 -0.00025 0.00001 102 2S 0.00023 -0.00008 0.00101 0.00135 0.00012 103 13 C 1S 0.98905 -0.00008 -0.00005 -0.08903 0.00000 104 2S 0.05018 -0.00021 0.00000 -0.00438 0.00000 105 2PX 0.00009 -0.00015 0.00000 -0.00006 0.00000 106 2PY 0.00000 0.00000 -0.00015 0.00000 0.00000 107 2PZ -0.00012 0.00002 0.00000 0.00016 0.00000 108 3S -0.02080 0.00151 0.00000 0.00406 0.00000 109 3PX -0.00112 0.00108 0.00000 0.00053 0.00000 110 3PY 0.00000 0.00000 0.00308 0.00000 0.00007 111 3PZ 0.00156 -0.00050 0.00000 -0.00034 0.00000 112 4XX -0.00881 -0.00011 0.00000 0.00069 0.00000 113 4YY -0.00903 -0.00006 0.00000 0.00031 0.00000 114 4ZZ -0.00887 -0.00005 0.00000 0.00066 0.00000 115 4XY 0.00000 0.00000 0.00001 0.00000 -0.00001 116 4XZ 0.00011 -0.00004 0.00000 0.00012 0.00000 117 4YZ 0.00000 0.00000 0.00023 0.00000 -0.00002 118 14 H 1S 0.00008 0.00004 0.00000 -0.00003 0.00000 119 2S 0.00275 0.00039 0.00000 -0.00034 0.00000 120 15 H 1S 0.00008 -0.00021 0.00000 -0.00022 0.00000 121 2S 0.00277 0.00027 0.00000 0.00011 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17929 -10.17929 -0.83120 -0.76138 -0.75836 1 1 C 1S 0.06591 -0.06597 -0.08680 -0.10300 0.07022 2 2S 0.00383 -0.00372 0.16611 0.19876 -0.13556 3 2PX 0.00023 -0.00032 0.04088 0.07534 0.02800 4 2PY 0.00000 0.00003 0.02217 -0.03032 -0.03713 5 2PZ 0.00003 0.00002 0.01005 -0.00612 -0.01789 6 3S -0.00620 0.00509 0.09963 0.15723 -0.10132 7 3PX -0.00226 0.00190 -0.00103 0.00871 0.00847 8 3PY -0.00090 0.00037 -0.00254 -0.00121 -0.00789 9 3PZ -0.00051 0.00032 -0.00224 -0.00001 -0.00350 10 4XX -0.00038 0.00041 0.00312 0.00609 0.00192 11 4YY -0.00044 0.00043 -0.00041 -0.00578 -0.00353 12 4ZZ -0.00049 0.00052 -0.00708 -0.00879 0.00421 13 4XY -0.00009 0.00004 -0.00128 -0.00058 0.00221 14 4XZ -0.00002 0.00002 -0.00028 0.00069 0.00075 15 4YZ 0.00005 -0.00002 0.00473 0.00373 -0.00620 16 2 H 1S -0.00004 0.00003 0.03605 0.05518 -0.04102 17 2S -0.00024 0.00011 0.00224 0.01105 -0.00964 18 3 C 1S -0.69829 0.69901 -0.08796 -0.12021 -0.01217 19 2S -0.03512 0.03493 0.16724 0.23506 0.02196 20 2PX 0.00006 -0.00002 -0.02351 -0.05286 0.08294 21 2PY -0.00020 0.00006 0.03829 0.01339 0.01926 22 2PZ -0.00005 0.00005 0.01397 0.00750 0.00872 23 3S 0.01341 -0.01118 0.11268 0.14754 0.02146 24 3PX -0.00062 0.00059 0.00086 0.00137 0.01269 25 3PY 0.00275 -0.00124 0.00667 -0.01916 0.01146 26 3PZ 0.00117 -0.00058 0.00183 -0.00583 0.00390 27 4XX 0.00629 -0.00637 0.00397 0.00434 -0.00071 28 4YY 0.00658 -0.00669 -0.00029 -0.00322 0.00329 29 4ZZ 0.00664 -0.00679 -0.00790 -0.00966 -0.00082 30 4XY 0.00004 -0.00004 0.00027 -0.00211 0.00677 31 4XZ 0.00001 0.00002 0.00059 -0.00018 0.00289 32 4YZ -0.00005 0.00008 0.00446 0.00519 0.00235 33 4 H 1S 0.00030 -0.00024 0.03678 0.06560 0.00924 34 2S -0.00073 0.00120 0.00453 0.00649 0.00600 35 5 C 1S 0.02185 -0.01796 -0.08869 -0.04214 -0.11796 36 2S 0.00127 -0.00111 0.16957 0.07875 0.23045 37 2PX -0.00013 0.00020 -0.03188 -0.03493 0.01185 38 2PY -0.00010 0.00007 0.03241 -0.05737 0.07245 39 2PZ -0.00001 0.00011 -0.01119 -0.01315 -0.00253 40 3S -0.00516 0.00282 0.10878 0.08315 0.16286 41 3PX 0.00274 -0.00124 -0.00283 -0.02388 0.01120 42 3PY 0.00050 -0.00046 0.00114 -0.00300 0.00251 43 3PZ 0.00058 -0.00042 -0.00018 -0.00615 0.00147 44 4XX -0.00001 -0.00005 0.00059 0.00490 -0.00407 45 4YY 0.00015 -0.00002 0.00372 -0.00185 0.00570 46 4ZZ -0.00009 0.00001 -0.00854 -0.00377 -0.01069 47 4XY 0.00016 -0.00012 0.00096 0.00466 -0.00163 48 4XZ 0.00008 -0.00003 0.00369 0.00376 0.00344 49 4YZ 0.00012 -0.00011 0.00074 0.00204 -0.00015 50 6 H 1S 0.00001 -0.00004 0.03730 0.02534 0.06596 51 2S -0.00030 0.00024 0.00391 0.01198 0.01031 52 7 C 1S -0.02186 -0.01794 -0.08869 0.04214 -0.11796 53 2S -0.00127 -0.00111 0.16957 -0.07875 0.23045 54 2PX 0.00013 0.00020 -0.03188 0.03493 0.01185 55 2PY -0.00010 -0.00007 -0.03241 -0.05737 -0.07245 56 2PZ 0.00001 0.00011 -0.01119 0.01315 -0.00253 57 3S 0.00517 0.00281 0.10878 -0.08315 0.16286 58 3PX -0.00274 -0.00124 -0.00283 0.02388 0.01120 59 3PY 0.00050 0.00046 -0.00114 -0.00300 -0.00251 60 3PZ -0.00058 -0.00042 -0.00018 0.00615 0.00147 61 4XX 0.00001 -0.00005 0.00059 -0.00490 -0.00407 62 4YY -0.00016 -0.00002 0.00372 0.00185 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-0.01936 30 4XY 0.01123 31 4XZ 0.00815 32 4YZ 0.00433 33 4 H 1S 0.53470 34 2S 0.33825 35 5 C 1S 1.99185 36 2S 0.70972 37 2PX 0.71453 38 2PY 0.77356 39 2PZ 0.58154 40 3S 0.51147 41 3PX 0.26768 42 3PY 0.18108 43 3PZ 0.39899 44 4XX 0.00372 45 4YY 0.00345 46 4ZZ -0.02184 47 4XY 0.01406 48 4XZ 0.00319 49 4YZ 0.00729 50 6 H 1S 0.53576 51 2S 0.33775 52 7 C 1S 1.99185 53 2S 0.70972 54 2PX 0.71453 55 2PY 0.77356 56 2PZ 0.58154 57 3S 0.51147 58 3PX 0.26768 59 3PY 0.18108 60 3PZ 0.39899 61 4XX 0.00372 62 4YY 0.00345 63 4ZZ -0.02184 64 4XY 0.01406 65 4XZ 0.00319 66 4YZ 0.00729 67 8 H 1S 0.53576 68 2S 0.33775 69 9 C 1S 1.99183 70 2S 0.70900 71 2PX 0.76860 72 2PY 0.70374 73 2PZ 0.60696 74 3S 0.48888 75 3PX 0.16385 76 3PY 0.27600 77 3PZ 0.38814 78 4XX 0.00246 79 4YY 0.00271 80 4ZZ -0.01936 81 4XY 0.01123 82 4XZ 0.00815 83 4YZ 0.00433 84 10 H 1S 0.53470 85 2S 0.33825 86 11 C 1S 1.99192 87 2S 0.71216 88 2PX 0.77607 89 2PY 0.66372 90 2PZ 0.60835 91 3S 0.52143 92 3PX 0.22300 93 3PY 0.24550 94 3PZ 0.36819 95 4XX 0.00589 96 4YY -0.00333 97 4ZZ -0.01875 98 4XY 0.01297 99 4XZ 0.00793 100 4YZ 0.00419 101 12 H 1S 0.53447 102 2S 0.33604 103 13 C 1S 1.99208 104 2S 0.68007 105 2PX 0.72510 106 2PY 0.68523 107 2PZ 0.71389 108 3S 0.60847 109 3PX 0.32203 110 3PY 0.26015 111 3PZ 0.32174 112 4XX 0.00857 113 4YY -0.00305 114 4ZZ 0.00687 115 4XY 0.00558 116 4XZ 0.00348 117 4YZ 0.00681 118 14 H 1S 0.53583 119 2S 0.32560 120 15 H 1S 0.52723 121 2S 0.30827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920869 0.357975 0.662771 -0.046204 -0.035493 0.005812 2 H 0.357975 0.601254 -0.033502 -0.009197 0.005874 -0.000197 3 C 0.662771 -0.033502 4.827967 0.357732 0.430251 -0.048124 4 H -0.046204 -0.009197 0.357732 0.611233 -0.047531 -0.004252 5 C -0.035493 0.005874 0.430251 -0.047531 4.890495 0.355946 6 H 0.005812 -0.000197 -0.048124 -0.004252 0.355946 0.612846 7 C -0.020238 0.000011 -0.029366 0.005342 0.631246 -0.043766 8 H -0.000025 0.000009 0.005818 -0.000204 -0.043766 -0.010328 9 C -0.006317 -0.000070 -0.013944 -0.000269 -0.029366 0.005818 10 H 0.000011 0.000009 -0.000269 0.000003 0.005342 -0.000204 11 C -0.024399 0.004301 -0.006317 0.000011 -0.020238 -0.000025 12 H 0.004301 -0.000204 -0.000070 0.000009 0.000011 0.000009 13 C 0.367974 -0.053867 -0.040458 0.006443 -0.008975 -0.000160 14 H -0.028139 -0.006314 0.005316 -0.000181 0.000189 0.000001 15 H -0.039664 0.004433 -0.011282 0.000009 0.006312 0.000128 7 8 9 10 11 12 1 C -0.020238 -0.000025 -0.006317 0.000011 -0.024399 0.004301 2 H 0.000011 0.000009 -0.000070 0.000009 0.004301 -0.000204 3 C -0.029366 0.005818 -0.013944 -0.000269 -0.006317 -0.000070 4 H 0.005342 -0.000204 -0.000269 0.000003 0.000011 0.000009 5 C 0.631246 -0.043766 -0.029366 0.005342 -0.020238 0.000011 6 H -0.043766 -0.010328 0.005818 -0.000204 -0.000025 0.000009 7 C 4.890495 0.355946 0.430251 -0.047531 -0.035493 0.005874 8 H 0.355946 0.612846 -0.048124 -0.004252 0.005812 -0.000197 9 C 0.430251 -0.048124 4.827967 0.357732 0.662771 -0.033502 10 H -0.047531 -0.004252 0.357732 0.611233 -0.046204 -0.009197 11 C -0.035493 0.005812 0.662771 -0.046204 4.920869 0.357975 12 H 0.005874 -0.000197 -0.033502 -0.009197 0.357975 0.601254 13 C -0.008975 -0.000160 -0.040458 0.006443 0.367974 -0.053867 14 H 0.000189 0.000001 0.005316 -0.000181 -0.028139 -0.006314 15 H 0.006312 0.000128 -0.011282 0.000009 -0.039664 0.004433 13 14 15 1 C 0.367974 -0.028139 -0.039664 2 H -0.053867 -0.006314 0.004433 3 C -0.040458 0.005316 -0.011282 4 H 0.006443 -0.000181 0.000009 5 C -0.008975 0.000189 0.006312 6 H -0.000160 0.000001 0.000128 7 C -0.008975 0.000189 0.006312 8 H -0.000160 0.000001 0.000128 9 C -0.040458 0.005316 -0.011282 10 H 0.006443 -0.000181 0.000009 11 C 0.367974 -0.028139 -0.039664 12 H -0.053867 -0.006314 0.004433 13 C 5.066217 0.360723 0.368181 14 H 0.360723 0.594617 -0.035657 15 H 0.368181 -0.035657 0.583101 Mulliken atomic charges: 1 1 C -0.119236 2 H 0.129484 3 C -0.106523 4 H 0.127055 5 C -0.140297 6 H 0.126496 7 C -0.140297 8 H 0.126496 9 C -0.106523 10 H 0.127055 11 C -0.119236 12 H 0.129484 13 C -0.337032 14 H 0.138571 15 H 0.164502 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010248 2 H 0.000000 3 C 0.020532 4 H 0.000000 5 C -0.013801 6 H 0.000000 7 C -0.013801 8 H 0.000000 9 C 0.020532 10 H 0.000000 11 C 0.010248 12 H 0.000000 13 C -0.033959 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.001263 2 H -0.002898 3 C -0.022405 4 H -0.002155 5 C 0.001082 6 H -0.005207 7 C 0.001083 8 H -0.005207 9 C -0.022405 10 H -0.002155 11 C 0.001263 12 H -0.002898 13 C 0.119613 14 H -0.027874 15 H -0.031102 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001635 2 H 0.000000 3 C -0.024559 4 H 0.000000 5 C -0.004125 6 H 0.000000 7 C -0.004125 8 H 0.000000 9 C -0.024560 10 H 0.000000 11 C -0.001635 12 H 0.000000 13 C 0.060637 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.2972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2304 Y= 0.0000 Z= -0.0317 Tot= 0.2326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9221 YY= -39.4097 ZZ= -43.7974 XY= 0.0000 XZ= 0.6943 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4543 YY= 0.9667 ZZ= -3.4210 XY= 0.0000 XZ= 0.6943 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8934 YYY= 0.0000 ZZZ= 1.5830 XYY= 2.0049 XXY= 0.0000 XXZ= 1.1924 XZZ= -1.1462 YZZ= 0.0000 YYZ= -5.6847 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.0094 YYYY= -395.2459 ZZZZ= -83.6133 XXXY= 0.0000 XXXZ= 7.9796 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -1.6438 ZZZY= 0.0000 XXYY= -126.0984 XXZZ= -84.8724 YYZZ= -83.1030 XXYZ= 0.0000 YYXZ= 2.4696 ZZXY= 0.0000 N-N= 2.705661778220D+02 E-N=-1.169377335582D+03 KE= 2.689653478176D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18628 15.88394 2 (A)--O -10.18501 15.87239 3 (A)--O -10.18453 15.88021 4 (A)--O -10.18451 15.87814 5 (A)--O -10.18409 15.88725 6 (A)--O -10.17929 15.88177 7 (A)--O -10.17929 15.88051 8 (A)--O -0.83120 1.46686 9 (A)--O -0.76138 1.61776 10 (A)--O -0.75836 1.53969 11 (A)--O -0.66171 1.52941 12 (A)--O -0.61879 1.44560 13 (A)--O -0.52843 1.33071 14 (A)--O -0.50588 0.95552 15 (A)--O -0.49704 1.35753 16 (A)--O -0.44308 1.12847 17 (A)--O -0.44055 1.08648 18 (A)--O -0.41952 1.22389 19 (A)--O -0.37165 1.35700 20 (A)--O -0.37042 1.22384 21 (A)--O -0.35427 1.26673 22 (A)--O -0.32475 1.30712 23 (A)--O -0.30596 1.11689 24 (A)--O -0.25443 1.18424 25 (A)--O -0.21771 1.18074 26 (A)--V -0.02025 1.32164 27 (A)--V 0.03167 1.30675 28 (A)--V 0.09054 0.89520 29 (A)--V 0.10730 1.47811 30 (A)--V 0.13196 0.94770 31 (A)--V 0.13334 0.99353 32 (A)--V 0.15438 1.12001 33 (A)--V 0.18705 1.13703 34 (A)--V 0.19308 1.14213 35 (A)--V 0.19744 1.25035 36 (A)--V 0.21432 1.22634 37 (A)--V 0.22160 1.63858 38 (A)--V 0.27393 1.67226 39 (A)--V 0.33788 1.58869 40 (A)--V 0.35812 1.45751 41 (A)--V 0.39580 1.40156 42 (A)--V 0.39630 1.72042 43 (A)--V 0.48454 1.63405 44 (A)--V 0.49594 1.67114 45 (A)--V 0.52498 1.94257 46 (A)--V 0.54198 1.69372 47 (A)--V 0.55688 2.02669 48 (A)--V 0.57595 2.35827 49 (A)--V 0.57637 2.05411 50 (A)--V 0.59854 2.10726 51 (A)--V 0.62961 1.71634 52 (A)--V 0.63645 2.28694 53 (A)--V 0.64604 2.23533 54 (A)--V 0.68177 2.20162 55 (A)--V 0.68619 2.23227 56 (A)--V 0.69495 2.33632 57 (A)--V 0.71767 2.29694 58 (A)--V 0.74982 2.26994 59 (A)--V 0.82267 2.34040 60 (A)--V 0.84608 2.61781 61 (A)--V 0.84921 2.68732 62 (A)--V 0.85480 2.80691 63 (A)--V 0.86747 2.80289 64 (A)--V 0.88174 2.53280 65 (A)--V 0.90188 2.62315 66 (A)--V 0.91075 2.59777 67 (A)--V 0.92027 2.49639 68 (A)--V 0.95609 2.39071 69 (A)--V 0.97088 2.62959 70 (A)--V 0.99402 2.55797 71 (A)--V 1.02988 2.41380 72 (A)--V 1.08463 2.18984 73 (A)--V 1.10618 2.14310 74 (A)--V 1.12390 2.38125 75 (A)--V 1.17925 2.24464 76 (A)--V 1.20261 2.35912 77 (A)--V 1.35475 2.50495 78 (A)--V 1.39402 2.37922 79 (A)--V 1.40002 2.56256 80 (A)--V 1.47045 2.63784 81 (A)--V 1.53288 2.74244 82 (A)--V 1.55020 2.68264 83 (A)--V 1.57729 2.74003 84 (A)--V 1.59737 2.73547 85 (A)--V 1.66830 2.85168 86 (A)--V 1.74980 3.06282 87 (A)--V 1.75305 3.07638 88 (A)--V 1.81829 3.03868 89 (A)--V 1.92159 3.25103 90 (A)--V 1.94274 3.32069 91 (A)--V 1.97806 3.33662 92 (A)--V 1.98669 3.23402 93 (A)--V 1.99817 3.31790 94 (A)--V 2.02033 3.39303 95 (A)--V 2.06566 3.57074 96 (A)--V 2.08366 3.37198 97 (A)--V 2.18751 3.45272 98 (A)--V 2.19340 3.47603 99 (A)--V 2.22555 3.62890 100 (A)--V 2.28488 3.68630 101 (A)--V 2.33845 3.65322 102 (A)--V 2.36256 3.85966 103 (A)--V 2.41646 3.86037 104 (A)--V 2.52157 3.97897 105 (A)--V 2.53698 3.99741 106 (A)--V 2.57182 4.01877 107 (A)--V 2.58846 3.94530 108 (A)--V 2.62416 4.05569 109 (A)--V 2.72314 4.34544 110 (A)--V 2.74178 4.58473 111 (A)--V 2.80937 4.77586 112 (A)--V 2.97018 4.88444 113 (A)--V 3.00339 4.78795 114 (A)--V 3.23167 5.19707 115 (A)--V 4.07593 10.12965 116 (A)--V 4.15821 10.20845 117 (A)--V 4.16373 10.20782 118 (A)--V 4.28310 10.18645 119 (A)--V 4.32215 10.26855 120 (A)--V 4.51844 10.20739 121 (A)--V 4.58378 10.11094 Total kinetic energy from orbitals= 2.689653478176D+02 Exact polarizability: 84.557 0.000 77.688 2.939 0.000 36.708 Approx polarizability: 139.578 0.000 119.220 4.865 0.000 53.514 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032445358 -0.000822496 0.010773530 2 1 0.000959134 -0.001077229 0.003540619 3 6 0.023172693 -0.000505226 -0.031183708 4 1 0.003441543 0.001162315 0.002086802 5 6 0.016239305 0.015189056 0.034326008 6 1 0.003257634 0.000903092 -0.001597548 7 6 -0.031791063 -0.022209391 -0.012990894 8 1 0.001404910 -0.000539456 -0.003422685 9 6 0.029336012 0.004293877 -0.025111610 10 1 -0.001527695 -0.002706974 -0.002808615 11 6 -0.015003087 0.012758633 0.027956360 12 1 -0.001841544 -0.003257957 0.000781574 13 6 0.008868738 -0.008523355 -0.002265696 14 1 -0.003502043 0.000673112 0.003022846 15 1 -0.000569178 0.004661999 -0.003106985 ------------------------------------------------------------------- Cartesian Forces: Max 0.034326008 RMS 0.014146730 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.032445( 1) -0.000822( 16) 0.010774( 31) 2 H 0.000959( 2) -0.001077( 17) 0.003541( 32) 3 C 0.023173( 3) -0.000505( 18) -0.031184( 33) 4 H 0.003442( 4) 0.001162( 19) 0.002087( 34) 5 C 0.016239( 5) 0.015189( 20) 0.034326( 35) 6 H 0.003258( 6) 0.000903( 21) -0.001598( 36) 7 C -0.031791( 7) -0.022209( 22) -0.012991( 37) 8 H 0.001405( 8) -0.000539( 23) -0.003423( 38) 9 C 0.029336( 9) 0.004294( 24) -0.025112( 39) 10 H -0.001528( 10) -0.002707( 25) -0.002809( 40) 11 C -0.015003( 11) 0.012759( 26) 0.027956( 41) 12 H -0.001842( 12) -0.003258( 27) 0.000782( 42) 13 C 0.008869( 13) -0.008523( 28) -0.002266( 43) 14 H -0.003502( 14) 0.000673( 29) 0.003023( 44) 15 H -0.000569( 15) 0.004662( 30) -0.003107( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.034326008 RMS 0.014146730 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.5661778220 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 270.5661778220 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) = -271.505264174 A.U. after 9 cycles Convg = 0.4328D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 66.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18719 -10.18627 -10.18392 -10.18385 -10.18353 Alpha occ. eigenvalues -- -10.17923 -10.17922 -0.83129 -0.76123 -0.75865 Alpha occ. eigenvalues -- -0.66112 -0.61938 -0.52795 -0.50616 -0.49744 Alpha occ. eigenvalues -- -0.44268 -0.44050 -0.41936 -0.37216 -0.36988 Alpha occ. eigenvalues -- -0.35266 -0.32491 -0.30699 -0.25429 -0.21800 Alpha virt. eigenvalues -- -0.02079 0.03186 0.09096 0.10668 0.13122 Alpha virt. eigenvalues -- 0.13312 0.15703 0.18534 0.19142 0.19595 Alpha virt. eigenvalues -- 0.21803 0.22291 0.27514 0.33825 0.35685 Alpha virt. eigenvalues -- 0.39610 0.39684 0.48509 0.49602 0.52450 Alpha virt. eigenvalues -- 0.54221 0.55798 0.57423 0.57581 0.59822 Alpha virt. eigenvalues -- 0.62908 0.63687 0.64630 0.68056 0.68478 Alpha virt. eigenvalues -- 0.69591 0.71888 0.75018 0.82308 0.84608 Alpha virt. eigenvalues -- 0.85089 0.85144 0.86913 0.88136 0.90124 Alpha virt. eigenvalues -- 0.90986 0.92144 0.95735 0.96966 0.99386 Alpha virt. eigenvalues -- 1.02988 1.08572 1.10530 1.12444 1.17759 Alpha virt. eigenvalues -- 1.20266 1.35369 1.39597 1.40052 1.47069 Alpha virt. eigenvalues -- 1.53146 1.54947 1.57704 1.59674 1.66911 Alpha virt. eigenvalues -- 1.75102 1.75283 1.81874 1.92026 1.94356 Alpha virt. eigenvalues -- 1.97734 1.98726 1.99885 2.02024 2.06545 Alpha virt. eigenvalues -- 2.08403 2.18670 2.19338 2.22516 2.28635 Alpha virt. eigenvalues -- 2.33812 2.36328 2.41681 2.52144 2.53699 Alpha virt. eigenvalues -- 2.57087 2.58937 2.62396 2.72338 2.74098 Alpha virt. eigenvalues -- 2.80971 2.96949 3.00396 3.23074 4.07527 Alpha virt. eigenvalues -- 4.15763 4.16420 4.28315 4.32227 4.51980 Alpha virt. eigenvalues -- 4.58285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.915620 0.359578 0.662677 -0.045234 -0.035180 0.005850 2 H 0.359578 0.590733 -0.033655 -0.009118 0.005833 -0.000197 3 C 0.662677 -0.033655 4.831538 0.356908 0.429789 -0.048720 4 H -0.045234 -0.009118 0.356908 0.615583 -0.048771 -0.004271 5 C -0.035180 0.005833 0.429789 -0.048771 4.893753 0.354086 6 H 0.005850 -0.000197 -0.048720 -0.004271 0.354086 0.626834 7 C -0.020054 0.000018 -0.029082 0.005374 0.631432 -0.045397 8 H -0.000028 0.000009 0.005893 -0.000210 -0.045397 -0.010673 9 C -0.006405 -0.000070 -0.013662 -0.000271 -0.029082 0.005893 10 H 0.000013 0.000009 -0.000271 0.000003 0.005374 -0.000210 11 C -0.024116 0.004219 -0.006405 0.000013 -0.020054 -0.000028 12 H 0.004219 -0.000196 -0.000070 0.000009 0.000018 0.000009 13 C 0.368325 -0.052294 -0.041343 0.006421 -0.009118 -0.000159 14 H -0.027675 -0.006187 0.005264 -0.000178 0.000180 0.000001 15 H -0.039668 0.004328 -0.011231 0.000009 0.006217 0.000131 7 8 9 10 11 12 1 C -0.020054 -0.000028 -0.006405 0.000013 -0.024116 0.004219 2 H 0.000018 0.000009 -0.000070 0.000009 0.004219 -0.000196 3 C -0.029082 0.005893 -0.013662 -0.000271 -0.006405 -0.000070 4 H 0.005374 -0.000210 -0.000271 0.000003 0.000013 0.000009 5 C 0.631432 -0.045397 -0.029082 0.005374 -0.020054 0.000018 6 H -0.045397 -0.010673 0.005893 -0.000210 -0.000028 0.000009 7 C 4.893753 0.354086 0.429789 -0.048771 -0.035180 0.005833 8 H 0.354086 0.626834 -0.048720 -0.004271 0.005850 -0.000197 9 C 0.429789 -0.048720 4.831537 0.356908 0.662677 -0.033655 10 H -0.048771 -0.004271 0.356908 0.615583 -0.045234 -0.009118 11 C -0.035180 0.005850 0.662677 -0.045234 4.915620 0.359578 12 H 0.005833 -0.000197 -0.033655 -0.009118 0.359578 0.590733 13 C -0.009118 -0.000159 -0.041343 0.006421 0.368325 -0.052294 14 H 0.000180 0.000001 0.005264 -0.000178 -0.027675 -0.006187 15 H 0.006217 0.000131 -0.011231 0.000009 -0.039668 0.004328 13 14 15 1 C 0.368325 -0.027675 -0.039668 2 H -0.052294 -0.006187 0.004328 3 C -0.041343 0.005264 -0.011231 4 H 0.006421 -0.000178 0.000009 5 C -0.009118 0.000180 0.006217 6 H -0.000159 0.000001 0.000131 7 C -0.009118 0.000180 0.006217 8 H -0.000159 0.000001 0.000131 9 C -0.041343 0.005264 -0.011231 10 H 0.006421 -0.000178 0.000009 11 C 0.368325 -0.027675 -0.039668 12 H -0.052294 -0.006187 0.004328 13 C 5.064475 0.363225 0.368455 14 H 0.363225 0.579837 -0.034752 15 H 0.368455 -0.034752 0.581674 Mulliken atomic charges: 1 1 C -0.117922 2 H 0.136991 3 C -0.107629 4 H 0.123734 5 C -0.139081 6 H 0.116853 7 C -0.139080 8 H 0.116853 9 C -0.107629 10 H 0.123734 11 C -0.117922 12 H 0.136991 13 C -0.339822 14 H 0.148880 15 H 0.165051 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019068 2 H 0.000000 3 C 0.016105 4 H 0.000000 5 C -0.022228 6 H 0.000000 7 C -0.022228 8 H 0.000000 9 C 0.016105 10 H 0.000000 11 C 0.019068 12 H 0.000000 13 C -0.025891 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.007550 2 H 0.003676 3 C -0.030799 4 H -0.004828 5 C 0.004669 6 H -0.013485 7 C 0.004669 8 H -0.013485 9 C -0.030799 10 H -0.004828 11 C 0.007550 12 H 0.003676 13 C 0.115115 14 H -0.019349 15 H -0.029334 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011226 2 H 0.000000 3 C -0.035627 4 H 0.000000 5 C -0.008816 6 H 0.000000 7 C -0.008816 8 H 0.000000 9 C -0.035627 10 H 0.000000 11 C 0.011227 12 H 0.000000 13 C 0.066432 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.3008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6365 Y= 0.0000 Z= -0.0459 Tot= 0.6382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9038 YY= -39.4408 ZZ= -43.7896 XY= 0.0000 XZ= 0.6598 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4743 YY= 0.9372 ZZ= -3.4115 XY= 0.0000 XZ= 0.6598 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3221 YYY= 0.0000 ZZZ= 1.5793 XYY= 1.0559 XXY= 0.0000 XXZ= 1.0725 XZZ= -1.4768 YZZ= 0.0000 YYZ= -5.7225 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.0795 YYYY= -395.6135 ZZZZ= -83.5585 XXXY= 0.0000 XXXZ= 7.3702 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -1.7129 ZZZY= 0.0000 XXYY= -126.0513 XXZZ= -84.8129 YYZZ= -83.1427 XXYZ= 0.0000 YYXZ= 2.6243 ZZXY= 0.0000 N-N= 2.705661778220D+02 E-N=-1.169378624614D+03 KE= 2.689654181147D+02 Exact polarizability: 84.541 0.000 77.719 2.965 0.000 36.703 Approx polarizability: 139.541 0.000 119.259 4.894 0.000 53.521 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030732717 0.014146721 0.005534573 2 1 -0.001676410 -0.002108019 -0.002479627 3 6 0.038482994 0.004831536 0.003791376 4 1 0.000935424 -0.004082269 -0.000842611 5 6 -0.013095324 -0.038444007 -0.004777206 6 1 0.003613775 -0.001637317 0.000486867 7 6 -0.013095448 0.038443907 -0.004777121 8 1 0.003613721 0.001637312 0.000486899 9 6 0.038482776 -0.004831189 0.003791314 10 1 0.000935406 0.004082259 -0.000842631 11 6 -0.030732425 -0.014146895 0.005534536 12 1 -0.001676435 0.002108005 -0.002479635 13 6 0.007733421 -0.000000015 -0.009345084 14 1 -0.004338915 -0.000000015 0.000605680 15 1 0.001550157 -0.000000013 0.005312671 ------------------------------------------------------------------- Cartesian Forces: Max 0.038482994 RMS 0.014161386 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.5661778220 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 270.5661778220 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) = -271.504921588 A.U. after 9 cycles Convg = 0.4437D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 66.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18895 -10.18524 -10.18523 -10.18287 -10.18195 Alpha occ. eigenvalues -- -10.17938 -10.17937 -0.83121 -0.76156 -0.75808 Alpha occ. eigenvalues -- -0.66232 -0.61826 -0.52896 -0.50575 -0.49668 Alpha occ. eigenvalues -- -0.44351 -0.44067 -0.41964 -0.37121 -0.37111 Alpha occ. eigenvalues -- -0.35566 -0.32449 -0.30497 -0.25459 -0.21742 Alpha virt. eigenvalues -- -0.01975 0.03145 0.08915 0.10786 0.13322 Alpha virt. eigenvalues -- 0.13328 0.15178 0.18899 0.19142 0.20247 Alpha virt. eigenvalues -- 0.21007 0.22085 0.27274 0.33752 0.35928 Alpha virt. eigenvalues -- 0.39542 0.39581 0.48402 0.49589 0.52536 Alpha virt. eigenvalues -- 0.54166 0.55569 0.57611 0.57856 0.59883 Alpha virt. eigenvalues -- 0.63005 0.63602 0.64590 0.68281 0.68769 Alpha virt. eigenvalues -- 0.69405 0.71651 0.74954 0.82224 0.84462 Alpha virt. eigenvalues -- 0.84853 0.85798 0.86571 0.88202 0.90279 Alpha virt. eigenvalues -- 0.91200 0.91899 0.95504 0.97193 0.99432 Alpha virt. eigenvalues -- 1.02986 1.08358 1.10696 1.12335 1.18101 Alpha virt. eigenvalues -- 1.20255 1.35580 1.39205 1.39950 1.47018 Alpha virt. eigenvalues -- 1.53427 1.55092 1.57751 1.59800 1.66748 Alpha virt. eigenvalues -- 1.74856 1.75325 1.81781 1.92286 1.94189 Alpha virt. eigenvalues -- 1.97875 1.98611 1.99748 2.02042 2.06584 Alpha virt. eigenvalues -- 2.08327 2.18828 2.19341 2.22592 2.28340 Alpha virt. eigenvalues -- 2.33875 2.36182 2.41610 2.52167 2.53697 Alpha virt. eigenvalues -- 2.57271 2.58753 2.62439 2.72288 2.74256 Alpha virt. eigenvalues -- 2.80902 2.97087 3.00281 3.23257 4.07653 Alpha virt. eigenvalues -- 4.15875 4.16325 4.28304 4.32201 4.51708 Alpha virt. eigenvalues -- 4.58471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926497 0.356236 0.662608 -0.047159 -0.035807 0.005776 2 H 0.356236 0.611989 -0.033330 -0.009276 0.005915 -0.000196 3 C 0.662608 -0.033330 4.824660 0.358525 0.430666 -0.047526 4 H -0.047159 -0.009276 0.358525 0.606913 -0.046306 -0.004231 5 C -0.035807 0.005915 0.430666 -0.046306 4.887506 0.357599 6 H 0.005776 -0.000196 -0.047526 -0.004231 0.357599 0.599221 7 C -0.020427 0.000004 -0.029655 0.005309 0.631045 -0.042185 8 H -0.000022 0.000009 0.005744 -0.000199 -0.042185 -0.009995 9 C -0.006233 -0.000070 -0.014220 -0.000267 -0.029655 0.005744 10 H 0.000009 0.000009 -0.000267 0.000004 0.005309 -0.000199 11 C -0.024679 0.004386 -0.006233 0.000009 -0.020427 -0.000022 12 H 0.004386 -0.000212 -0.000070 0.000009 0.000004 0.000009 13 C 0.367581 -0.055479 -0.039557 0.006465 -0.008834 -0.000161 14 H -0.028603 -0.006440 0.005369 -0.000183 0.000197 0.000001 15 H -0.039677 0.004540 -0.011329 0.000010 0.006410 0.000125 7 8 9 10 11 12 1 C -0.020427 -0.000022 -0.006233 0.000009 -0.024679 0.004386 2 H 0.000004 0.000009 -0.000070 0.000009 0.004386 -0.000212 3 C -0.029655 0.005744 -0.014220 -0.000267 -0.006233 -0.000070 4 H 0.005309 -0.000199 -0.000267 0.000004 0.000009 0.000009 5 C 0.631045 -0.042185 -0.029655 0.005309 -0.020427 0.000004 6 H -0.042185 -0.009995 0.005744 -0.000199 -0.000022 0.000009 7 C 4.887506 0.357599 0.430666 -0.046306 -0.035807 0.005915 8 H 0.357599 0.599221 -0.047526 -0.004232 0.005776 -0.000196 9 C 0.430666 -0.047526 4.824660 0.358525 0.662608 -0.033330 10 H -0.046306 -0.004232 0.358525 0.606913 -0.047159 -0.009276 11 C -0.035807 0.005776 0.662608 -0.047159 4.926497 0.356236 12 H 0.005915 -0.000196 -0.033330 -0.009276 0.356236 0.611989 13 C -0.008834 -0.000161 -0.039557 0.006465 0.367581 -0.055479 14 H 0.000197 0.000001 0.005369 -0.000183 -0.028603 -0.006440 15 H 0.006410 0.000125 -0.011329 0.000010 -0.039677 0.004540 13 14 15 1 C 0.367581 -0.028603 -0.039677 2 H -0.055479 -0.006440 0.004540 3 C -0.039557 0.005369 -0.011329 4 H 0.006465 -0.000183 0.000010 5 C -0.008834 0.000197 0.006410 6 H -0.000161 0.000001 0.000125 7 C -0.008834 0.000197 0.006410 8 H -0.000161 0.000001 0.000125 9 C -0.039557 0.005369 -0.011329 10 H 0.006465 -0.000183 0.000010 11 C 0.367581 -0.028603 -0.039677 12 H -0.055479 -0.006440 0.004540 13 C 5.068333 0.357934 0.367894 14 H 0.357934 0.609789 -0.036565 15 H 0.367894 -0.036565 0.584545 Mulliken atomic charges: 1 1 C -0.120484 2 H 0.121918 3 C -0.105384 4 H 0.130378 5 C -0.141436 6 H 0.136041 7 C -0.141436 8 H 0.136040 9 C -0.105384 10 H 0.130378 11 C -0.120484 12 H 0.121917 13 C -0.334192 14 H 0.128160 15 H 0.163969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001433 2 H 0.000000 3 C 0.024994 4 H 0.000000 5 C -0.005395 6 H 0.000000 7 C -0.005395 8 H 0.000000 9 C 0.024994 10 H 0.000000 11 C 0.001433 12 H 0.000000 13 C -0.042063 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.004985 2 H -0.009483 3 C -0.014015 4 H 0.000555 5 C -0.002510 6 H 0.003015 7 C -0.002510 8 H 0.003015 9 C -0.014015 10 H 0.000555 11 C -0.004985 12 H -0.009483 13 C 0.124144 14 H -0.036439 15 H -0.032859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014468 2 H 0.000000 3 C -0.013460 4 H 0.000000 5 C 0.000505 6 H 0.000000 7 C 0.000505 8 H 0.000000 9 C -0.013460 10 H 0.000000 11 C -0.014468 12 H 0.000000 13 C 0.054846 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.2995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1758 Y= 0.0000 Z= -0.0176 Tot= 0.1767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9468 YY= -39.3798 ZZ= -43.8058 XY= 0.0000 XZ= 0.7280 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4307 YY= 0.9977 ZZ= -3.4284 XY= 0.0000 XZ= 0.7280 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5364 YYY= 0.0000 ZZZ= 1.5864 XYY= 2.9538 XXY= 0.0000 XXZ= 1.3105 XZZ= -0.8158 YZZ= 0.0000 YYZ= -5.6472 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.0185 YYYY= -394.8890 ZZZZ= -83.6702 XXXY= 0.0000 XXXZ= 8.5830 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -1.5765 ZZZY= 0.0000 XXYY= -126.1637 XXZZ= -84.9388 YYZZ= -83.0656 XXYZ= 0.0000 YYXZ= 2.3113 ZZXY= 0.0000 N-N= 2.705661778220D+02 E-N=-1.169375407041D+03 KE= 2.689652602006D+02 Exact polarizability: 84.578 0.000 77.664 2.916 0.000 36.713 Approx polarizability: 139.636 0.000 119.205 4.841 0.000 53.512 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030682961 0.013860570 0.005648869 2 1 -0.001837344 -0.002395805 -0.002628338 3 6 0.038264262 0.005064984 0.003647041 4 1 0.000998063 -0.003898133 -0.000847193 5 6 -0.012685450 -0.038672018 -0.004306329 6 1 0.003241875 -0.001347392 0.000210191 7 6 -0.012685572 0.038671922 -0.004306246 8 1 0.003241825 0.001347383 0.000210223 9 6 0.038264043 -0.005064641 0.003646986 10 1 0.000998049 0.003898126 -0.000847217 11 6 -0.030682670 -0.013860746 0.005648835 12 1 -0.001837374 0.002395791 -0.002628349 13 6 0.008733972 -0.000000010 -0.009500609 14 1 -0.004973694 -0.000000018 0.000560083 15 1 0.001642976 -0.000000014 0.005492053 ------------------------------------------------------------------- Cartesian Forces: Max 0.038672018 RMS 0.014143832 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.5661778220 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 270.5661778220 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) = -271.505080618 A.U. after 9 cycles Convg = 0.7697D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 66.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18666 -10.18625 -10.18512 -10.18401 -10.18244 Alpha occ. eigenvalues -- -10.18189 -10.17671 -0.83126 -0.76141 -0.75834 Alpha occ. eigenvalues -- -0.66171 -0.61883 -0.52846 -0.50598 -0.49704 Alpha occ. eigenvalues -- -0.44317 -0.44045 -0.41951 -0.37179 -0.37038 Alpha occ. eigenvalues -- -0.35420 -0.32475 -0.30594 -0.25444 -0.21767 Alpha virt. eigenvalues -- -0.02029 0.03165 0.09007 0.10735 0.13174 Alpha virt. eigenvalues -- 0.13358 0.15442 0.18508 0.19361 0.19877 Alpha virt. eigenvalues -- 0.21469 0.22160 0.27395 0.33786 0.35798 Alpha virt. eigenvalues -- 0.39579 0.39642 0.48445 0.49602 0.52491 Alpha virt. eigenvalues -- 0.54177 0.55694 0.57453 0.57789 0.59853 Alpha virt. eigenvalues -- 0.62948 0.63655 0.64599 0.68179 0.68619 Alpha virt. eigenvalues -- 0.69499 0.71764 0.74993 0.82266 0.84549 Alpha virt. eigenvalues -- 0.84860 0.85556 0.86746 0.88203 0.90074 Alpha virt. eigenvalues -- 0.91193 0.92032 0.95597 0.97101 0.99401 Alpha virt. eigenvalues -- 1.02991 1.08463 1.10586 1.12412 1.17926 Alpha virt. eigenvalues -- 1.20268 1.35473 1.39402 1.40001 1.47043 Alpha virt. eigenvalues -- 1.53287 1.55014 1.57733 1.59738 1.66829 Alpha virt. eigenvalues -- 1.74966 1.75317 1.81828 1.92149 1.94277 Alpha virt. eigenvalues -- 1.97807 1.98662 1.99820 2.02035 2.06563 Alpha virt. eigenvalues -- 2.08367 2.18735 2.19354 2.22555 2.28487 Alpha virt. eigenvalues -- 2.33843 2.36256 2.41645 2.52156 2.53695 Alpha virt. eigenvalues -- 2.57178 2.58848 2.62419 2.72314 2.74176 Alpha virt. eigenvalues -- 2.80937 2.97019 3.00338 3.23167 4.07588 Alpha virt. eigenvalues -- 4.15822 4.16371 4.28310 4.32215 4.51841 Alpha virt. eigenvalues -- 4.58380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917668 0.359496 0.663605 -0.044818 -0.035931 0.005748 2 H 0.359496 0.590303 -0.031892 -0.008920 0.005803 -0.000192 3 C 0.663605 -0.031892 4.823241 0.359371 0.431183 -0.046646 4 H -0.044818 -0.008920 0.359371 0.597410 -0.046704 -0.004222 5 C -0.035931 0.005803 0.431183 -0.046704 4.886152 0.357043 6 H 0.005748 -0.000192 -0.046646 -0.004222 0.357043 0.605237 7 C -0.020323 0.000011 -0.029905 0.005314 0.631105 -0.044300 8 H -0.000029 0.000009 0.005834 -0.000203 -0.043209 -0.010328 9 C -0.006699 -0.000071 -0.013949 -0.000265 -0.028824 0.005802 10 H 0.000007 0.000009 -0.000273 0.000003 0.005369 -0.000206 11 C -0.024389 0.004212 -0.005935 0.000015 -0.020154 -0.000021 12 H 0.004392 -0.000204 -0.000069 0.000009 0.000010 0.000009 13 C 0.367249 -0.053751 -0.040860 0.006375 -0.009345 -0.000160 14 H -0.027956 -0.006140 0.005187 -0.000178 0.000203 0.000001 15 H -0.039197 0.004321 -0.011036 0.000008 0.006102 0.000126 7 8 9 10 11 12 1 C -0.020323 -0.000029 -0.006699 0.000007 -0.024389 0.004392 2 H 0.000011 0.000009 -0.000071 0.000009 0.004212 -0.000204 3 C -0.029905 0.005834 -0.013949 -0.000273 -0.005935 -0.000069 4 H 0.005314 -0.000203 -0.000265 0.000003 0.000015 0.000009 5 C 0.631105 -0.043209 -0.028824 0.005369 -0.020154 0.000010 6 H -0.044300 -0.010328 0.005802 -0.000206 -0.000021 0.000009 7 C 4.895143 0.354775 0.429307 -0.048365 -0.035049 0.005947 8 H 0.354775 0.620562 -0.049634 -0.004280 0.005878 -0.000202 9 C 0.429307 -0.049634 4.832995 0.355878 0.661863 -0.035158 10 H -0.048365 -0.004280 0.355878 0.625436 -0.047633 -0.009484 11 C -0.035049 0.005878 0.661863 -0.047633 4.924404 0.356309 12 H 0.005947 -0.000202 -0.035158 -0.009484 0.356309 0.612444 13 C -0.008606 -0.000160 -0.040059 0.006512 0.368552 -0.053969 14 H 0.000175 0.000001 0.005447 -0.000184 -0.028312 -0.006491 15 H 0.006521 0.000130 -0.011528 0.000011 -0.040131 0.004548 13 14 15 1 C 0.367249 -0.027956 -0.039197 2 H -0.053751 -0.006140 0.004321 3 C -0.040860 0.005187 -0.011036 4 H 0.006375 -0.000178 0.000008 5 C -0.009345 0.000203 0.006102 6 H -0.000160 0.000001 0.000126 7 C -0.008606 0.000175 0.006521 8 H -0.000160 0.000001 0.000130 9 C -0.040059 0.005447 -0.011528 10 H 0.006512 -0.000184 0.000011 11 C 0.368552 -0.028312 -0.040131 12 H -0.053969 -0.006491 0.004548 13 C 5.066368 0.360715 0.368171 14 H 0.360715 0.594612 -0.035659 15 H 0.368171 -0.035659 0.583108 Mulliken atomic charges: 1 1 C -0.118822 2 H 0.137006 3 C -0.107856 4 H 0.136806 5 C -0.138801 6 H 0.132109 7 C -0.141752 8 H 0.120857 9 C -0.105103 10 H 0.117199 11 C -0.119608 12 H 0.121908 13 C -0.337031 14 H 0.138581 15 H 0.164507 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018184 2 H 0.000000 3 C 0.028950 4 H 0.000000 5 C -0.006692 6 H 0.000000 7 C -0.020895 8 H 0.000000 9 C 0.012096 10 H 0.000000 11 C 0.002300 12 H 0.000000 13 C -0.033943 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.001987 2 H 0.003216 3 C -0.029085 4 H 0.006750 5 C 0.014730 6 H -0.000435 7 C -0.012628 8 H -0.009957 9 C -0.015680 10 H -0.011101 11 C 0.000594 12 H -0.009032 13 C 0.119585 14 H -0.027843 15 H -0.031101 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005203 2 H 0.000000 3 C -0.022335 4 H 0.000000 5 C 0.014295 6 H 0.000000 7 C -0.022585 8 H 0.000000 9 C -0.026781 10 H 0.000000 11 C -0.008437 12 H 0.000000 13 C 0.060641 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.2998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2305 Y= -0.3732 Z= -0.0315 Tot= 0.4397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9227 YY= -39.4122 ZZ= -43.7979 XY= -0.0600 XZ= 0.6942 YZ= 0.1041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4549 YY= 0.9654 ZZ= -3.4203 XY= -0.0600 XZ= 0.6942 YZ= 0.1041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8937 YYY= -2.1839 ZZZ= 1.5837 XYY= 2.0040 XXY= -0.8792 XXZ= 1.1932 XZZ= -1.1463 YZZ= -0.3369 YYZ= -5.6826 XYZ= -0.0577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.0147 YYYY= -395.2760 ZZZZ= -83.6149 XXXY= -0.3088 XXXZ= 7.9780 YYYX= -0.2162 YYYZ= 1.0955 ZZZX= -1.6441 ZZZY= 0.2046 XXYY= -126.1060 XXZZ= -84.8739 YYZZ= -83.1073 XXYZ= 0.0951 YYXZ= 2.4694 ZZXY= -0.0405 N-N= 2.705661778220D+02 E-N=-1.169377047718D+03 KE= 2.689653433965D+02 Exact polarizability: 84.559 0.027 77.695 2.940 -0.094 36.708 Approx polarizability: 139.593 0.033 119.238 4.868 -0.086 53.516 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030658997 0.013837596 0.005318711 2 1 -0.001614363 -0.002181261 -0.002361593 3 6 0.038401954 0.004828025 0.003414843 4 1 0.000885601 -0.003835184 -0.000628223 5 6 -0.013023299 -0.038582483 -0.004541148 6 1 0.003285885 -0.001471775 0.000332806 7 6 -0.012761480 0.038572262 -0.004543153 8 1 0.003546578 0.001514071 0.000359224 9 6 0.038341608 -0.005082835 0.004040616 10 1 0.001048100 0.004175423 -0.001068491 11 6 -0.030743365 -0.014166243 0.005857024 12 1 -0.001890324 0.002330062 -0.002749163 13 6 0.008223320 0.000124960 -0.009414568 14 1 -0.004638789 -0.000051837 0.000581921 15 1 0.001597571 -0.000010779 0.005401193 ------------------------------------------------------------------- Cartesian Forces: Max 0.038582483 RMS 0.014153878 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.5661778220 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 270.5661778220 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) = -271.505080618 A.U. after 9 cycles Convg = 0.7708D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 66.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18666 -10.18625 -10.18512 -10.18401 -10.18244 Alpha occ. eigenvalues -- -10.18189 -10.17671 -0.83126 -0.76141 -0.75834 Alpha occ. eigenvalues -- -0.66171 -0.61883 -0.52846 -0.50598 -0.49704 Alpha occ. eigenvalues -- -0.44317 -0.44045 -0.41951 -0.37179 -0.37038 Alpha occ. eigenvalues -- -0.35420 -0.32475 -0.30594 -0.25444 -0.21767 Alpha virt. eigenvalues -- -0.02029 0.03165 0.09007 0.10735 0.13174 Alpha virt. eigenvalues -- 0.13358 0.15442 0.18508 0.19361 0.19877 Alpha virt. eigenvalues -- 0.21469 0.22160 0.27395 0.33786 0.35798 Alpha virt. eigenvalues -- 0.39579 0.39642 0.48445 0.49602 0.52491 Alpha virt. eigenvalues -- 0.54177 0.55694 0.57453 0.57789 0.59853 Alpha virt. eigenvalues -- 0.62948 0.63655 0.64599 0.68179 0.68619 Alpha virt. eigenvalues -- 0.69499 0.71764 0.74993 0.82266 0.84549 Alpha virt. eigenvalues -- 0.84860 0.85556 0.86746 0.88203 0.90074 Alpha virt. eigenvalues -- 0.91193 0.92032 0.95597 0.97101 0.99401 Alpha virt. eigenvalues -- 1.02991 1.08463 1.10586 1.12412 1.17926 Alpha virt. eigenvalues -- 1.20268 1.35473 1.39402 1.40001 1.47043 Alpha virt. eigenvalues -- 1.53287 1.55014 1.57733 1.59738 1.66829 Alpha virt. eigenvalues -- 1.74966 1.75317 1.81828 1.92149 1.94277 Alpha virt. eigenvalues -- 1.97807 1.98662 1.99820 2.02035 2.06563 Alpha virt. eigenvalues -- 2.08367 2.18735 2.19354 2.22555 2.28487 Alpha virt. eigenvalues -- 2.33843 2.36256 2.41645 2.52156 2.53695 Alpha virt. eigenvalues -- 2.57178 2.58848 2.62419 2.72314 2.74176 Alpha virt. eigenvalues -- 2.80937 2.97019 3.00338 3.23167 4.07588 Alpha virt. eigenvalues -- 4.15822 4.16371 4.28310 4.32215 4.51841 Alpha virt. eigenvalues -- 4.58380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924404 0.356309 0.661863 -0.047633 -0.035049 0.005878 2 H 0.356309 0.612444 -0.035158 -0.009484 0.005947 -0.000202 3 C 0.661863 -0.035158 4.832995 0.355878 0.429307 -0.049634 4 H -0.047633 -0.009484 0.355878 0.625436 -0.048365 -0.004280 5 C -0.035049 0.005947 0.429307 -0.048365 4.895144 0.354775 6 H 0.005878 -0.000202 -0.049634 -0.004280 0.354775 0.620562 7 C -0.020154 0.000010 -0.028824 0.005369 0.631105 -0.043209 8 H -0.000021 0.000009 0.005802 -0.000206 -0.044300 -0.010328 9 C -0.005935 -0.000069 -0.013949 -0.000273 -0.029905 0.005834 10 H 0.000015 0.000009 -0.000265 0.000003 0.005314 -0.000203 11 C -0.024389 0.004392 -0.006699 0.000007 -0.020323 -0.000029 12 H 0.004212 -0.000204 -0.000071 0.000009 0.000011 0.000009 13 C 0.368552 -0.053969 -0.040059 0.006512 -0.008606 -0.000160 14 H -0.028312 -0.006491 0.005447 -0.000184 0.000175 0.000001 15 H -0.040131 0.004548 -0.011528 0.000011 0.006521 0.000130 7 8 9 10 11 12 1 C -0.020154 -0.000021 -0.005935 0.000015 -0.024389 0.004212 2 H 0.000010 0.000009 -0.000069 0.000009 0.004392 -0.000204 3 C -0.028824 0.005802 -0.013949 -0.000265 -0.006699 -0.000071 4 H 0.005369 -0.000206 -0.000273 0.000003 0.000007 0.000009 5 C 0.631105 -0.044300 -0.029905 0.005314 -0.020323 0.000011 6 H -0.043209 -0.010328 0.005834 -0.000203 -0.000029 0.000009 7 C 4.886151 0.357043 0.431183 -0.046704 -0.035931 0.005803 8 H 0.357043 0.605237 -0.046646 -0.004222 0.005748 -0.000192 9 C 0.431183 -0.046646 4.823241 0.359371 0.663605 -0.031892 10 H -0.046704 -0.004222 0.359371 0.597410 -0.044818 -0.008920 11 C -0.035931 0.005748 0.663605 -0.044818 4.917668 0.359496 12 H 0.005803 -0.000192 -0.031892 -0.008920 0.359496 0.590303 13 C -0.009345 -0.000160 -0.040860 0.006375 0.367249 -0.053751 14 H 0.000203 0.000001 0.005187 -0.000178 -0.027956 -0.006140 15 H 0.006102 0.000126 -0.011036 0.000008 -0.039197 0.004321 13 14 15 1 C 0.368552 -0.028312 -0.040131 2 H -0.053969 -0.006491 0.004548 3 C -0.040059 0.005447 -0.011528 4 H 0.006512 -0.000184 0.000011 5 C -0.008606 0.000175 0.006521 6 H -0.000160 0.000001 0.000130 7 C -0.009345 0.000203 0.006102 8 H -0.000160 0.000001 0.000126 9 C -0.040860 0.005187 -0.011036 10 H 0.006375 -0.000178 0.000008 11 C 0.367249 -0.027956 -0.039197 12 H -0.053751 -0.006140 0.004321 13 C 5.066368 0.360715 0.368171 14 H 0.360715 0.594612 -0.035659 15 H 0.368171 -0.035659 0.583108 Mulliken atomic charges: 1 1 C -0.119608 2 H 0.121908 3 C -0.105103 4 H 0.117200 5 C -0.141752 6 H 0.120857 7 C -0.138800 8 H 0.132109 9 C -0.107856 10 H 0.136806 11 C -0.118822 12 H 0.137006 13 C -0.337031 14 H 0.138581 15 H 0.164507 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002300 2 H 0.000000 3 C 0.012096 4 H 0.000000 5 C -0.020896 6 H 0.000000 7 C -0.006691 8 H 0.000000 9 C 0.028950 10 H 0.000000 11 C 0.018184 12 H 0.000000 13 C -0.033944 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.000594 2 H -0.009032 3 C -0.015679 4 H -0.011101 5 C -0.012628 6 H -0.009957 7 C 0.014730 8 H -0.000435 9 C -0.029085 10 H 0.006750 11 C 0.001987 12 H 0.003216 13 C 0.119585 14 H -0.027844 15 H -0.031101 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008437 2 H 0.000000 3 C -0.026781 4 H 0.000000 5 C -0.022585 6 H 0.000000 7 C 0.014295 8 H 0.000000 9 C -0.022335 10 H 0.000000 11 C 0.005203 12 H 0.000000 13 C 0.060641 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.2998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2305 Y= 0.3732 Z= -0.0315 Tot= 0.4397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9227 YY= -39.4122 ZZ= -43.7979 XY= 0.0600 XZ= 0.6942 YZ= -0.1041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4549 YY= 0.9654 ZZ= -3.4203 XY= 0.0600 XZ= 0.6942 YZ= -0.1041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8937 YYY= 2.1840 ZZZ= 1.5837 XYY= 2.0040 XXY= 0.8792 XXZ= 1.1932 XZZ= -1.1463 YZZ= 0.3369 YYZ= -5.6826 XYZ= 0.0577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.0147 YYYY= -395.2760 ZZZZ= -83.6149 XXXY= 0.3087 XXXZ= 7.9780 YYYX= 0.2163 YYYZ= -1.0955 ZZZX= -1.6441 ZZZY= -0.2046 XXYY= -126.1060 XXZZ= -84.8739 YYZZ= -83.1073 XXYZ= -0.0951 YYXZ= 2.4694 ZZXY= 0.0404 N-N= 2.705661778220D+02 E-N=-1.169377047717D+03 KE= 2.689653433943D+02 Exact polarizability: 84.559 -0.027 77.695 2.940 0.094 36.708 Approx polarizability: 139.593 -0.032 119.238 4.868 0.086 53.516 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030743658 0.014166066 0.005857061 2 1 -0.001890296 -0.002330078 -0.002749155 3 6 0.038341826 0.005083180 0.004040674 4 1 0.001048118 -0.004175430 -0.001068469 5 6 -0.012761356 -0.038572360 -0.004543235 6 1 0.003546629 -0.001514075 0.000359191 7 6 -0.013023420 0.038582386 -0.004541061 8 1 0.003285831 0.001471766 0.000332837 9 6 0.038401734 -0.004827679 0.003414784 10 1 0.000885587 0.003835173 -0.000628245 11 6 -0.030658707 -0.013837769 0.005318677 12 1 -0.001614391 0.002181249 -0.002361604 13 6 0.008223325 -0.000124985 -0.009414569 14 1 -0.004638793 0.000051804 0.000581920 15 1 0.001597572 0.000010752 0.005401194 ------------------------------------------------------------------- Cartesian Forces: Max 0.038582386 RMS 0.014153878 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.5661778220 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 270.5661778220 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) = -271.505031032 A.U. after 9 cycles Convg = 0.2362D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 66.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18741 -10.18528 -10.18436 -10.18412 -10.18410 Alpha occ. eigenvalues -- -10.17878 -10.17877 -0.83118 -0.76095 -0.75870 Alpha occ. eigenvalues -- -0.66188 -0.61863 -0.52835 -0.50574 -0.49692 Alpha occ. eigenvalues -- -0.44235 -0.44110 -0.42016 -0.37175 -0.37025 Alpha occ. eigenvalues -- -0.35458 -0.32455 -0.30600 -0.25404 -0.21773 Alpha virt. eigenvalues -- -0.02015 0.03179 0.09101 0.10745 0.13133 Alpha virt. eigenvalues -- 0.13481 0.15151 0.18791 0.19400 0.19746 Alpha virt. eigenvalues -- 0.21386 0.22151 0.27354 0.33768 0.35826 Alpha virt. eigenvalues -- 0.39628 0.39631 0.48477 0.49583 0.52554 Alpha virt. eigenvalues -- 0.54212 0.55608 0.57622 0.57657 0.59897 Alpha virt. eigenvalues -- 0.62934 0.63611 0.64543 0.68231 0.68639 Alpha virt. eigenvalues -- 0.69529 0.71740 0.75035 0.82253 0.84642 Alpha virt. eigenvalues -- 0.84863 0.85464 0.86852 0.88130 0.90269 Alpha virt. eigenvalues -- 0.91097 0.91895 0.95529 0.97099 0.99409 Alpha virt. eigenvalues -- 1.02983 1.08457 1.10640 1.12460 1.17965 Alpha virt. eigenvalues -- 1.20290 1.35483 1.39363 1.40010 1.47076 Alpha virt. eigenvalues -- 1.53263 1.55016 1.57754 1.59736 1.66819 Alpha virt. eigenvalues -- 1.74973 1.75306 1.81848 1.92161 1.94290 Alpha virt. eigenvalues -- 1.97803 1.98676 1.99797 2.02038 2.06570 Alpha virt. eigenvalues -- 2.08371 2.18757 2.19344 2.22562 2.28430 Alpha virt. eigenvalues -- 2.33863 2.36231 2.41634 2.52157 2.53721 Alpha virt. eigenvalues -- 2.57179 2.58846 2.62437 2.72295 2.74176 Alpha virt. eigenvalues -- 2.80977 2.97025 3.00359 3.23174 4.07605 Alpha virt. eigenvalues -- 4.15853 4.16365 4.28294 4.32236 4.51810 Alpha virt. eigenvalues -- 4.58395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919756 0.358523 0.663092 -0.045412 -0.035797 0.005883 2 H 0.358523 0.596075 -0.032527 -0.009050 0.005825 -0.000197 3 C 0.663092 -0.032527 4.825931 0.358517 0.430506 -0.048143 4 H -0.045412 -0.009050 0.358517 0.605046 -0.047310 -0.004254 5 C -0.035797 0.005825 0.430506 -0.047310 4.891531 0.355426 6 H 0.005883 -0.000197 -0.048143 -0.004254 0.355426 0.617020 7 C -0.020421 0.000028 -0.029106 0.005279 0.631407 -0.044549 8 H -0.000037 0.000009 0.005843 -0.000203 -0.044549 -0.010465 9 C -0.005963 -0.000093 -0.013826 -0.000265 -0.029106 0.005843 10 H 0.000013 0.000008 -0.000265 0.000003 0.005279 -0.000203 11 C -0.025219 0.004263 -0.005963 0.000013 -0.020421 -0.000037 12 H 0.004263 -0.000194 -0.000093 0.000008 0.000028 0.000009 13 C 0.368409 -0.053984 -0.040605 0.006434 -0.009247 -0.000164 14 H -0.027808 -0.006250 0.005258 -0.000180 0.000193 0.000001 15 H -0.040230 0.004514 -0.011577 0.000007 0.006524 0.000131 7 8 9 10 11 12 1 C -0.020421 -0.000037 -0.005963 0.000013 -0.025219 0.004263 2 H 0.000028 0.000009 -0.000093 0.000008 0.004263 -0.000194 3 C -0.029106 0.005843 -0.013826 -0.000265 -0.005963 -0.000093 4 H 0.005279 -0.000203 -0.000265 0.000003 0.000013 0.000008 5 C 0.631407 -0.044549 -0.029106 0.005279 -0.020421 0.000028 6 H -0.044549 -0.010465 0.005843 -0.000203 -0.000037 0.000009 7 C 4.891530 0.355426 0.430506 -0.047310 -0.035797 0.005825 8 H 0.355426 0.617020 -0.048143 -0.004255 0.005883 -0.000197 9 C 0.430506 -0.048143 4.825931 0.358517 0.663092 -0.032527 10 H -0.047310 -0.004255 0.358517 0.605046 -0.045412 -0.009050 11 C -0.035797 0.005883 0.663092 -0.045412 4.919756 0.358523 12 H 0.005825 -0.000197 -0.032527 -0.009050 0.358523 0.596075 13 C -0.009247 -0.000164 -0.040605 0.006434 0.368409 -0.053984 14 H 0.000193 0.000001 0.005258 -0.000180 -0.027808 -0.006250 15 H 0.006524 0.000131 -0.011577 0.000007 -0.040230 0.004514 13 14 15 1 C 0.368409 -0.027808 -0.040230 2 H -0.053984 -0.006250 0.004514 3 C -0.040605 0.005258 -0.011577 4 H 0.006434 -0.000180 0.000007 5 C -0.009247 0.000193 0.006524 6 H -0.000164 0.000001 0.000131 7 C -0.009247 0.000193 0.006524 8 H -0.000164 0.000001 0.000131 9 C -0.040605 0.005258 -0.011577 10 H 0.006434 -0.000180 0.000007 11 C 0.368409 -0.027808 -0.040230 12 H -0.053984 -0.006250 0.004514 13 C 5.069367 0.360676 0.365618 14 H 0.360676 0.595016 -0.036685 15 H 0.365618 -0.036685 0.597021 Mulliken atomic charges: 1 1 C -0.119051 2 H 0.133049 3 C -0.107039 4 H 0.131367 5 C -0.140288 6 H 0.123700 7 C -0.140288 8 H 0.123700 9 C -0.107039 10 H 0.131367 11 C -0.119051 12 H 0.133049 13 C -0.337348 14 H 0.138566 15 H 0.155308 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013998 2 H 0.000000 3 C 0.024327 4 H 0.000000 5 C -0.016589 6 H 0.000000 7 C -0.016588 8 H 0.000000 9 C 0.024327 10 H 0.000000 11 C 0.013998 12 H 0.000000 13 C -0.043474 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.000061 2 H 0.000138 3 C -0.023945 4 H 0.001427 5 C 0.002176 6 H -0.007515 7 C 0.002176 8 H -0.007515 9 C -0.023945 10 H 0.001427 11 C -0.000061 12 H 0.000138 13 C 0.122728 14 H -0.028679 15 H -0.038490 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000077 2 H 0.000000 3 C -0.022517 4 H 0.000000 5 C -0.005340 6 H 0.000000 7 C -0.005340 8 H 0.000000 9 C -0.022517 10 H 0.000000 11 C 0.000077 12 H 0.000000 13 C 0.055559 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.2615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2445 Y= 0.0000 Z= -0.2081 Tot= 0.3211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9844 YY= -39.2531 ZZ= -43.8438 XY= 0.0000 XZ= 0.7270 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3761 YY= 1.1073 ZZ= -3.4834 XY= 0.0000 XZ= 0.7270 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1033 YYY= 0.0000 ZZZ= 1.1835 XYY= 1.9353 XXY= 0.0000 XXZ= 0.8239 XZZ= -1.0950 YZZ= 0.0000 YYZ= -6.0761 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.6816 YYYY= -393.6845 ZZZZ= -83.9486 XXXY= 0.0000 XXXZ= 8.0418 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -1.4469 ZZZY= 0.0000 XXYY= -125.9279 XXZZ= -85.0608 YYZZ= -82.8491 XXYZ= 0.0000 YYXZ= 2.4746 ZZXY= 0.0000 N-N= 2.705661778220D+02 E-N=-1.169378178002D+03 KE= 2.689650386981D+02 Exact polarizability: 84.579 0.000 77.593 2.934 0.000 36.764 Approx polarizability: 139.630 0.000 119.151 4.883 0.000 53.583 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030792646 0.013729511 0.005771603 2 1 -0.001667468 -0.002096312 -0.002692811 3 6 0.038438755 0.004778860 0.003863034 4 1 0.000935363 -0.003829369 -0.000975174 5 6 -0.013098247 -0.038569622 -0.004333352 6 1 0.003536223 -0.001516750 0.000170677 7 6 -0.013098369 0.038569523 -0.004333268 8 1 0.003536170 0.001516744 0.000170709 9 6 0.038438534 -0.004778515 0.003862976 10 1 0.000935348 0.003829360 -0.000975196 11 6 -0.030792357 -0.013729687 0.005771568 12 1 -0.001667495 0.002096299 -0.002692821 13 6 0.008252505 -0.000000013 -0.009733886 14 1 -0.004686132 -0.000000017 0.000476521 15 1 0.001729817 -0.000000013 0.005649422 ------------------------------------------------------------------- Cartesian Forces: Max 0.038569622 RMS 0.014171895 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.5661778220 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 270.5661778220 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) = -271.504983862 A.U. after 9 cycles Convg = 0.2367D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 66.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18523 -10.18496 -10.18486 -10.18476 -10.18384 Alpha occ. eigenvalues -- -10.17981 -10.17981 -0.83124 -0.76182 -0.75803 Alpha occ. eigenvalues -- -0.66156 -0.61897 -0.52854 -0.50603 -0.49718 Alpha occ. eigenvalues -- -0.44381 -0.44003 -0.41889 -0.37155 -0.37061 Alpha occ. eigenvalues -- -0.35395 -0.32495 -0.30592 -0.25482 -0.21770 Alpha virt. eigenvalues -- -0.02036 0.03152 0.09001 0.10712 0.13186 Alpha virt. eigenvalues -- 0.13255 0.15714 0.18620 0.19158 0.19800 Alpha virt. eigenvalues -- 0.21494 0.22170 0.27432 0.33807 0.35798 Alpha virt. eigenvalues -- 0.39531 0.39629 0.48428 0.49604 0.52439 Alpha virt. eigenvalues -- 0.54183 0.55765 0.57534 0.57646 0.59818 Alpha virt. eigenvalues -- 0.62990 0.63676 0.64664 0.68107 0.68616 Alpha virt. eigenvalues -- 0.69465 0.71794 0.74927 0.82282 0.84554 Alpha virt. eigenvalues -- 0.84990 0.85488 0.86645 0.88215 0.90110 Alpha virt. eigenvalues -- 0.91052 0.92163 0.95697 0.97076 0.99395 Alpha virt. eigenvalues -- 1.02994 1.08468 1.10596 1.12319 1.17887 Alpha virt. eigenvalues -- 1.20231 1.35466 1.39441 1.39992 1.47014 Alpha virt. eigenvalues -- 1.53311 1.55024 1.57704 1.59738 1.66841 Alpha virt. eigenvalues -- 1.74986 1.75303 1.81809 1.92156 1.94256 Alpha virt. eigenvalues -- 1.97807 1.98662 1.99837 2.02027 2.06560 Alpha virt. eigenvalues -- 2.08360 2.18744 2.19335 2.22548 2.28546 Alpha virt. eigenvalues -- 2.33825 2.36281 2.41656 2.52156 2.53675 Alpha virt. eigenvalues -- 2.57184 2.58845 2.62395 2.72333 2.74179 Alpha virt. eigenvalues -- 2.80897 2.97011 3.00319 3.23159 4.07581 Alpha virt. eigenvalues -- 4.15788 4.16380 4.28325 4.32193 4.51878 Alpha virt. eigenvalues -- 4.58361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922112 0.357401 0.662405 -0.047011 -0.035178 0.005744 2 H 0.357401 0.606483 -0.034495 -0.009345 0.005924 -0.000196 3 C 0.662405 -0.034495 4.830133 0.356909 0.429945 -0.048104 4 H -0.047011 -0.009345 0.356909 0.617489 -0.047750 -0.004250 5 C -0.035178 0.005924 0.429945 -0.047750 4.889567 0.356449 6 H 0.005744 -0.000196 -0.048104 -0.004250 0.356449 0.608698 7 C -0.020060 -0.000007 -0.029619 0.005406 0.631041 -0.042994 8 H -0.000013 0.000009 0.005794 -0.000206 -0.042994 -0.010192 9 C -0.006674 -0.000047 -0.014064 -0.000273 -0.029619 0.005794 10 H 0.000009 0.000009 -0.000273 0.000003 0.005406 -0.000206 11 C -0.023564 0.004340 -0.006674 0.000009 -0.020060 -0.000013 12 H 0.004340 -0.000213 -0.000047 0.000009 -0.000007 0.000009 13 C 0.367464 -0.053751 -0.040301 0.006451 -0.008710 -0.000156 14 H -0.028470 -0.006378 0.005376 -0.000182 0.000184 0.000001 15 H -0.039098 0.004354 -0.010994 0.000012 0.006105 0.000124 7 8 9 10 11 12 1 C -0.020060 -0.000013 -0.006674 0.000009 -0.023564 0.004340 2 H -0.000007 0.000009 -0.000047 0.000009 0.004340 -0.000213 3 C -0.029619 0.005794 -0.014064 -0.000273 -0.006674 -0.000047 4 H 0.005406 -0.000206 -0.000273 0.000003 0.000009 0.000009 5 C 0.631041 -0.042994 -0.029619 0.005406 -0.020060 -0.000007 6 H -0.042994 -0.010192 0.005794 -0.000206 -0.000013 0.000009 7 C 4.889567 0.356449 0.429945 -0.047750 -0.035178 0.005924 8 H 0.356449 0.608698 -0.048104 -0.004250 0.005744 -0.000196 9 C 0.429945 -0.048104 4.830133 0.356909 0.662405 -0.034495 10 H -0.047750 -0.004250 0.356909 0.617489 -0.047011 -0.009345 11 C -0.035178 0.005744 0.662405 -0.047011 4.922112 0.357401 12 H 0.005924 -0.000196 -0.034495 -0.009345 0.357401 0.606483 13 C -0.008710 -0.000156 -0.040301 0.006451 0.367464 -0.053751 14 H 0.000184 0.000001 0.005376 -0.000182 -0.028470 -0.006378 15 H 0.006105 0.000124 -0.010994 0.000012 -0.039098 0.004354 13 14 15 1 C 0.367464 -0.028470 -0.039098 2 H -0.053751 -0.006378 0.004354 3 C -0.040301 0.005376 -0.010994 4 H 0.006451 -0.000182 0.000012 5 C -0.008710 0.000184 0.006105 6 H -0.000156 0.000001 0.000124 7 C -0.008710 0.000184 0.006105 8 H -0.000156 0.000001 0.000124 9 C -0.040301 0.005376 -0.010994 10 H 0.006451 -0.000182 0.000012 11 C 0.367464 -0.028470 -0.039098 12 H -0.053751 -0.006378 0.004354 13 C 5.063395 0.360782 0.370502 14 H 0.360782 0.594210 -0.034644 15 H 0.370502 -0.034644 0.569526 Mulliken atomic charges: 1 1 C -0.119406 2 H 0.125913 3 C -0.105990 4 H 0.122729 5 C -0.140302 6 H 0.129292 7 C -0.140302 8 H 0.129292 9 C -0.105990 10 H 0.122729 11 C -0.119406 12 H 0.125913 13 C -0.336674 14 H 0.138591 15 H 0.173612 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006507 2 H 0.000000 3 C 0.016739 4 H 0.000000 5 C -0.011010 6 H 0.000000 7 C -0.011010 8 H 0.000000 9 C 0.016739 10 H 0.000000 11 C 0.006507 12 H 0.000000 13 C -0.024471 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.002608 2 H -0.005917 3 C -0.020842 4 H -0.005721 5 C -0.000086 6 H -0.002874 7 C -0.000086 8 H -0.002874 9 C -0.020842 10 H -0.005721 11 C 0.002608 12 H -0.005917 13 C 0.116505 14 H -0.027023 15 H -0.023817 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003309 2 H 0.000000 3 C -0.026563 4 H 0.000000 5 C -0.002960 6 H 0.000000 7 C -0.002960 8 H 0.000000 9 C -0.026563 10 H 0.000000 11 C -0.003309 12 H 0.000000 13 C 0.065665 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 658.3343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2163 Y= 0.0000 Z= 0.1445 Tot= 0.2601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8599 YY= -39.5669 ZZ= -43.7524 XY= 0.0000 XZ= 0.6618 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5331 YY= 0.8262 ZZ= -3.3593 XY= 0.0000 XZ= 0.6618 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6839 YYY= 0.0000 ZZZ= 1.9800 XYY= 2.0746 XXY= 0.0000 XXZ= 1.5607 XZZ= -1.1965 YZZ= 0.0000 YYZ= -5.2929 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.3382 YYYY= -396.8158 ZZZZ= -83.2868 XXXY= 0.0000 XXXZ= 7.9176 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -1.8382 ZZZY= 0.0000 XXYY= -126.2711 XXZZ= -84.6865 YYZZ= -83.3590 XXYZ= 0.0000 YYXZ= 2.4649 ZZXY= 0.0000 N-N= 2.705661778220D+02 E-N=-1.169376227136D+03 KE= 2.689656163617D+02 Exact polarizability: 84.531 0.000 77.781 2.944 0.000 36.652 Approx polarizability: 139.532 0.000 119.293 4.845 0.000 53.449 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030598059 0.014270996 0.005407831 2 1 -0.001830365 -0.002401432 -0.002415897 3 6 0.038278937 0.005118683 0.003572551 4 1 0.000993231 -0.004151216 -0.000721925 5 6 -0.012670425 -0.038533570 -0.004741237 6 1 0.003291910 -0.001458525 0.000525831 7 6 -0.012670548 0.038533474 -0.004741153 8 1 0.003291858 0.001458517 0.000525863 9 6 0.038278719 -0.005118338 0.003572492 10 1 0.000993214 0.004151207 -0.000721947 11 6 -0.030597766 -0.014271170 0.005407795 12 1 -0.001830394 0.002401417 -0.002415906 13 6 0.008194005 -0.000000013 -0.009128361 14 1 -0.004591781 -0.000000016 0.000691725 15 1 0.001467465 -0.000000014 0.005182339 ------------------------------------------------------------------- Cartesian Forces: Max 0.038533570 RMS 0.014124335 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= 3 J= 1 Difference= 4.5475493461D-04 Isotropic polarizability= 66.32 Bohr**3. 1 2 3 1 0.845562D+02 2 0.209559D-04 0.776891D+02 3 0.293896D+01 0.973909D-05 0.367072D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.7741805918D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 9.9808010587D-04 Max difference in off-diagonal hyperpolarizabilities= 9.9246643412D-03 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 -0.961716D+01 K= 2 block: 1 2 1 -0.182469D-03 2 0.145230D+02 0.249589D-03 K= 3 block: 1 2 3 1 0.128771D+02 2 0.228776D-03 -0.496649D+02 3 -0.264032D+01 -0.711962D-04 0.298398D+02 Full mass-weighted force constant matrix: Low frequencies --- -99.2856 -89.7517 -74.1313 -0.0008 -0.0007 -0.0007 Low frequencies --- 156.4473 221.0290 348.1610 Diagonal vibrational polarizability: 1.0918587 2.0009153 5.4673407 Diagonal vibrational hyperpolarizability: -11.0435731 -0.0005165 -46.5067894 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 -- 154.0534 213.8947 347.6227 Red. masses -- 1.9137 3.0874 2.8276 Frc consts -- 0.0268 0.0832 0.2013 IR Inten -- 0.5423 0.6395 0.2329 Raman Activ -- 4.6390 2.5003 7.8922 Depolar (P) -- 0.6831 0.7500 0.7347 Depolar (U) -- 0.8117 0.8571 0.8470 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.07 0.03 0.07 -0.19 0.00 0.08 0.06 2 1 0.05 -0.17 0.20 0.06 0.20 -0.46 0.06 0.09 -0.06 3 6 0.02 -0.02 0.08 0.02 -0.03 0.11 0.02 0.18 -0.12 4 1 -0.01 -0.09 0.20 0.08 0.00 0.07 -0.03 0.28 -0.37 5 6 0.06 0.00 -0.08 -0.02 -0.02 0.20 0.08 0.01 0.05 6 1 0.09 0.00 -0.19 -0.04 0.03 0.33 0.00 -0.08 0.14 7 6 0.06 0.00 -0.08 0.02 -0.02 -0.20 0.08 -0.01 0.05 8 1 0.09 0.00 -0.19 0.04 0.03 -0.33 0.00 0.08 0.14 9 6 0.02 0.02 0.08 -0.02 -0.03 -0.11 0.02 -0.18 -0.12 10 1 -0.01 0.09 0.20 -0.08 0.00 -0.07 -0.03 -0.28 -0.37 11 6 0.01 0.04 0.07 -0.03 0.07 0.19 0.00 -0.08 0.06 12 1 0.05 0.17 0.20 -0.06 0.20 0.46 0.06 -0.09 -0.06 13 6 -0.14 0.00 -0.12 0.00 -0.04 0.00 -0.16 0.00 0.08 14 1 -0.14 0.00 -0.51 0.00 -0.05 0.00 -0.15 0.00 -0.23 15 1 -0.56 0.00 0.00 0.00 -0.22 0.00 -0.46 0.00 0.17 4 5 6 A A A Frequencies -- 385.8416 395.9169 572.3519 Red. masses -- 5.2461 2.2298 2.3421 Frc consts -- 0.4602 0.2059 0.4521 IR Inten -- 0.6579 7.4144 3.3320 Raman Activ -- 5.1768 3.1731 1.7576 Depolar (P) -- 0.7500 0.5220 0.7500 Depolar (U) -- 0.8571 0.6859 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.19 0.02 0.03 -0.12 0.09 0.04 -0.02 0.14 2 1 0.15 0.27 -0.04 -0.03 -0.23 0.37 0.04 0.14 -0.13 3 6 0.14 -0.11 0.03 0.02 -0.05 -0.14 0.03 0.03 -0.10 4 1 -0.09 -0.18 0.02 0.06 -0.06 -0.10 0.03 0.22 -0.50 5 6 0.19 -0.17 -0.10 -0.07 0.01 0.02 -0.01 -0.06 0.15 6 1 0.30 -0.01 -0.19 -0.19 0.01 0.43 -0.02 -0.05 0.23 7 6 -0.19 -0.17 0.10 -0.07 -0.01 0.02 0.01 -0.06 -0.15 8 1 -0.30 -0.01 0.19 -0.19 -0.01 0.43 0.02 -0.05 -0.23 9 6 -0.14 -0.11 -0.03 0.02 0.05 -0.14 -0.03 0.03 0.10 10 1 0.09 -0.18 -0.02 0.06 0.06 -0.10 -0.03 0.22 0.50 11 6 -0.19 0.19 -0.02 0.03 0.12 0.09 -0.04 -0.02 -0.14 12 1 -0.15 0.27 0.04 -0.03 0.23 0.37 -0.04 0.14 0.13 13 6 0.00 0.15 0.00 0.06 0.00 -0.04 0.00 0.03 0.00 14 1 0.00 -0.12 0.00 0.06 0.00 -0.16 0.00 -0.05 0.00 15 1 0.00 0.27 0.00 -0.09 0.00 0.01 0.00 0.29 0.00 7 8 9 A A A Frequencies -- 644.1890 713.0045 744.8300 Red. masses -- 1.6872 1.8472 1.6023 Frc consts -- 0.4125 0.5533 0.5237 IR Inten -- 25.5490 42.9531 20.0704 Raman Activ -- 2.3053 4.9227 7.4847 Depolar (P) -- 0.6689 0.6626 0.7500 Depolar (U) -- 0.8016 0.7971 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.05 0.16 -0.03 -0.05 -0.05 0.04 2 1 -0.01 -0.28 0.31 -0.01 0.09 0.19 -0.01 0.22 -0.48 3 6 -0.03 0.12 0.00 0.01 -0.02 0.00 -0.03 -0.02 0.11 4 1 -0.04 -0.03 0.29 -0.14 -0.22 0.32 -0.01 0.19 -0.33 5 6 0.09 0.01 0.00 -0.03 0.00 -0.07 0.04 0.03 -0.07 6 1 -0.03 -0.12 0.16 -0.17 0.02 0.42 0.10 0.07 -0.18 7 6 0.09 -0.01 0.00 -0.03 0.00 -0.07 -0.04 0.03 0.07 8 1 -0.03 0.12 0.16 -0.17 -0.02 0.42 -0.10 0.07 0.18 9 6 -0.03 -0.12 0.00 0.01 0.02 0.00 0.03 -0.02 -0.11 10 1 -0.04 0.03 0.29 -0.14 0.22 0.32 0.01 0.19 0.33 11 6 -0.06 0.01 -0.04 0.05 -0.16 -0.03 0.05 -0.05 -0.04 12 1 -0.01 0.28 0.31 -0.01 -0.09 0.19 0.01 0.22 0.48 13 6 -0.02 0.00 -0.06 0.01 0.00 0.06 0.00 -0.02 0.00 14 1 -0.03 0.00 0.37 0.02 0.00 -0.17 0.00 0.07 0.00 15 1 0.40 0.00 -0.18 -0.18 0.00 0.11 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 790.7729 880.2448 900.6283 Red. masses -- 1.8926 4.1676 2.4779 Frc consts -- 0.6973 1.9026 1.1842 IR Inten -- 2.5515 0.1826 0.5259 Raman Activ -- 7.1924 0.8885 2.4990 Depolar (P) -- 0.4257 0.7500 0.4018 Depolar (U) -- 0.5972 0.8571 0.5733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 -0.06 0.01 -0.01 0.06 -0.07 -0.01 2 1 -0.02 0.10 -0.31 0.16 -0.31 0.15 0.28 -0.15 -0.28 3 6 -0.02 -0.10 0.04 -0.02 0.26 0.08 0.11 0.07 0.02 4 1 -0.07 -0.01 -0.20 -0.21 0.21 0.05 0.25 0.01 0.23 5 6 0.12 -0.01 -0.06 0.17 -0.16 0.04 -0.12 0.03 -0.07 6 1 -0.07 -0.05 0.52 0.19 -0.17 -0.06 -0.12 0.13 0.10 7 6 0.12 0.01 -0.06 -0.17 -0.16 -0.04 -0.12 -0.03 -0.07 8 1 -0.07 0.05 0.52 -0.19 -0.17 0.06 -0.12 -0.13 0.10 9 6 -0.02 0.10 0.04 0.02 0.26 -0.08 0.11 -0.07 0.02 10 1 -0.07 0.01 -0.20 0.21 0.21 -0.05 0.25 -0.01 0.23 11 6 -0.04 0.06 0.00 0.06 0.01 0.01 0.06 0.07 -0.01 12 1 -0.02 -0.10 -0.31 -0.16 -0.31 -0.15 0.28 0.15 -0.28 13 6 -0.09 0.00 0.03 0.00 -0.15 0.00 -0.17 0.00 0.10 14 1 -0.09 0.00 0.18 0.00 0.05 0.00 -0.18 0.00 0.38 15 1 0.06 0.00 -0.02 0.00 -0.34 0.00 0.14 0.00 0.00 13 14 15 A A A Frequencies -- 906.7676 935.8407 971.7966 Red. masses -- 3.2709 2.6317 1.3480 Frc consts -- 1.5846 1.3580 0.7500 IR Inten -- 2.2938 0.6871 0.0897 Raman Activ -- 16.8980 1.9381 4.4511 Depolar (P) -- 0.1477 0.7500 0.1943 Depolar (U) -- 0.2574 0.8571 0.3254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.11 0.09 0.08 0.07 0.03 0.05 -0.06 2 1 0.06 0.16 -0.24 0.18 0.12 -0.15 0.05 -0.24 0.37 3 6 -0.03 0.14 0.13 0.01 0.07 0.06 0.01 -0.03 0.08 4 1 -0.02 0.29 -0.18 0.01 0.06 0.09 0.05 0.23 -0.46 5 6 -0.06 0.03 -0.11 -0.17 -0.04 -0.06 -0.03 0.01 -0.02 6 1 -0.22 -0.01 0.29 -0.29 -0.31 -0.17 -0.01 0.07 0.04 7 6 -0.06 -0.03 -0.11 0.17 -0.04 0.06 -0.03 -0.01 -0.02 8 1 -0.22 0.01 0.29 0.29 -0.31 0.17 -0.01 -0.07 0.04 9 6 -0.03 -0.14 0.13 -0.01 0.07 -0.06 0.01 0.03 0.08 10 1 -0.02 -0.29 -0.18 -0.01 0.06 -0.09 0.05 -0.23 -0.46 11 6 0.00 -0.01 0.11 -0.09 0.08 -0.07 0.03 -0.05 -0.06 12 1 0.06 -0.16 -0.24 -0.18 0.12 0.15 0.05 0.24 0.37 13 6 0.19 0.00 -0.20 0.00 -0.15 0.00 -0.05 0.00 0.00 14 1 0.19 0.00 -0.20 0.00 -0.52 0.00 -0.05 0.00 0.10 15 1 0.11 0.00 -0.17 0.00 -0.04 0.00 0.07 0.00 -0.03 16 17 18 A A A Frequencies -- 978.4340 993.8624 1015.3940 Red. masses -- 1.3011 1.2731 2.3522 Frc consts -- 0.7339 0.7409 1.4289 IR Inten -- 0.1345 0.0027 2.5167 Raman Activ -- 0.9327 1.3738 3.4688 Depolar (P) -- 0.7500 0.7500 0.1027 Depolar (U) -- 0.8571 0.8571 0.1863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.00 0.02 0.00 0.06 0.10 0.12 2 1 0.04 0.16 -0.41 -0.01 0.00 0.06 0.12 0.13 -0.02 3 6 0.02 0.05 -0.06 -0.01 -0.01 0.02 0.01 -0.06 -0.05 4 1 0.00 -0.20 0.46 -0.07 0.04 -0.12 -0.27 -0.13 -0.07 5 6 0.03 -0.01 -0.02 0.04 0.01 -0.09 -0.02 -0.01 0.03 6 1 -0.04 -0.03 0.15 -0.20 -0.01 0.65 0.09 0.11 -0.09 7 6 -0.03 -0.01 0.02 -0.04 0.01 0.09 -0.02 0.01 0.03 8 1 0.04 -0.03 -0.15 0.20 -0.01 -0.65 0.09 -0.11 -0.09 9 6 -0.02 0.05 0.06 0.01 -0.01 -0.02 0.01 0.06 -0.05 10 1 0.00 -0.20 -0.46 0.07 0.04 0.12 -0.27 0.13 -0.07 11 6 0.01 -0.06 -0.04 0.00 0.02 0.00 0.06 -0.10 0.12 12 1 -0.04 0.16 0.41 0.01 0.00 -0.06 0.12 -0.13 -0.02 13 6 0.00 0.03 0.00 0.00 -0.04 0.00 -0.13 0.00 -0.18 14 1 0.00 0.11 0.00 0.00 -0.09 0.00 -0.14 0.00 0.43 15 1 0.00 0.08 0.00 0.00 -0.04 0.00 0.49 0.00 -0.35 19 20 21 A A A Frequencies -- 1031.9715 1215.7020 1242.1136 Red. masses -- 2.0220 1.1159 1.0868 Frc consts -- 1.2687 0.9717 0.9879 IR Inten -- 0.2592 0.0832 0.5529 Raman Activ -- 1.3806 0.3341 14.2052 Depolar (P) -- 0.7500 0.7500 0.6593 Depolar (U) -- 0.8571 0.8571 0.7947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.07 -0.03 -0.02 -0.04 -0.01 0.02 0.02 2 1 -0.14 0.23 0.01 -0.30 0.18 0.12 -0.35 0.30 0.14 3 6 -0.07 -0.04 -0.06 0.00 0.02 0.01 0.02 -0.02 -0.01 4 1 -0.34 -0.20 0.09 0.27 0.08 0.08 0.48 0.10 0.06 5 6 0.05 0.05 0.06 0.03 -0.01 0.00 0.00 0.01 -0.01 6 1 0.20 0.26 -0.05 0.00 -0.07 -0.01 -0.06 -0.09 0.00 7 6 -0.05 0.05 -0.06 -0.03 -0.01 0.00 0.00 -0.01 -0.01 8 1 -0.20 0.26 0.05 0.00 -0.07 0.01 -0.06 0.09 0.00 9 6 0.07 -0.04 0.06 0.00 0.02 -0.01 0.02 0.02 -0.01 10 1 0.34 -0.20 -0.09 -0.27 0.08 -0.08 0.48 -0.10 0.06 11 6 0.03 0.08 -0.07 0.03 -0.02 0.04 -0.01 -0.02 0.02 12 1 0.14 0.23 -0.01 0.30 0.18 -0.12 -0.35 -0.30 0.14 13 6 0.00 -0.18 0.00 0.00 -0.03 0.00 -0.04 0.00 -0.04 14 1 0.00 -0.44 0.00 0.00 -0.44 0.00 -0.05 0.00 0.08 15 1 0.00 -0.19 0.00 0.00 0.58 0.00 0.07 0.00 -0.07 22 23 24 A A A Frequencies -- 1258.6923 1261.9274 1333.4484 Red. masses -- 1.0773 1.0701 1.4260 Frc consts -- 1.0056 1.0040 1.4939 IR Inten -- 0.4717 0.1833 0.7357 Raman Activ -- 18.1528 6.2476 4.5522 Depolar (P) -- 0.6766 0.7500 0.7500 Depolar (U) -- 0.8071 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.01 -0.01 -0.04 -0.01 -0.04 -0.01 2 1 -0.12 0.06 0.04 0.24 -0.23 -0.08 0.12 -0.14 -0.08 3 6 0.01 0.02 -0.01 -0.02 0.00 0.00 -0.03 0.01 0.00 4 1 0.00 0.01 0.02 -0.34 -0.08 -0.03 -0.09 0.00 -0.02 5 6 0.01 0.04 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 6 1 0.29 0.61 0.12 0.01 0.06 0.00 0.02 0.03 0.00 7 6 0.01 -0.04 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 8 1 0.29 -0.61 0.12 -0.01 0.06 0.00 -0.02 0.03 0.00 9 6 0.01 -0.02 -0.01 0.02 0.00 0.00 0.03 0.01 0.00 10 1 0.00 -0.01 0.02 0.34 -0.08 0.03 0.09 0.00 0.02 11 6 -0.03 0.01 0.00 -0.01 -0.01 0.04 0.01 -0.04 0.01 12 1 -0.12 -0.06 0.04 -0.24 -0.23 0.08 -0.12 -0.14 0.08 13 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 14 1 0.01 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.88 0.00 15 1 -0.02 0.00 0.01 0.00 0.71 0.00 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1387.6397 1423.7049 1457.3869 Red. masses -- 1.2941 1.4256 1.5921 Frc consts -- 1.4682 1.7025 1.9924 IR Inten -- 0.4458 1.2678 0.0379 Raman Activ -- 1.1658 2.9184 13.6036 Depolar (P) -- 0.7500 0.1257 0.7500 Depolar (U) -- 0.8571 0.2233 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.03 0.04 -0.07 -0.04 0.02 -0.04 -0.02 2 1 0.29 -0.22 -0.10 -0.39 0.27 0.14 -0.21 0.15 0.08 3 6 -0.05 -0.02 -0.02 0.08 0.05 0.03 0.04 0.06 0.02 4 1 0.45 0.09 0.08 -0.46 -0.07 -0.08 -0.18 0.01 -0.02 5 6 -0.02 -0.04 -0.02 -0.02 -0.01 0.00 -0.10 -0.08 -0.04 6 1 0.16 0.31 0.07 -0.06 -0.07 -0.03 0.21 0.56 0.11 7 6 0.02 -0.04 0.02 -0.02 0.01 0.00 0.10 -0.08 0.04 8 1 -0.16 0.31 -0.07 -0.06 0.07 -0.03 -0.21 0.56 -0.11 9 6 0.05 -0.02 0.02 0.08 -0.05 0.03 -0.04 0.06 -0.02 10 1 -0.45 0.09 -0.08 -0.46 0.07 -0.08 0.18 0.01 0.02 11 6 0.05 0.06 -0.03 0.04 0.07 -0.04 -0.02 -0.04 0.02 12 1 -0.29 -0.22 0.10 -0.39 -0.27 0.14 0.21 0.15 -0.08 13 6 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 14 1 0.00 -0.04 0.00 -0.04 0.00 0.10 0.00 0.02 0.00 15 1 0.00 0.09 0.00 -0.05 0.00 0.01 0.00 -0.03 0.00 28 29 30 A A A Frequencies -- 1494.8787 1726.6156 1791.1697 Red. masses -- 1.0888 8.8058 7.1399 Frc consts -- 1.4335 15.4672 13.4964 IR Inten -- 3.0624 0.2596 1.5486 Raman Activ -- 13.1812 111.0780 15.5687 Depolar (P) -- 0.6906 0.1027 0.7500 Depolar (U) -- 0.8170 0.1863 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.24 -0.07 -0.04 0.35 -0.10 -0.04 2 1 0.03 -0.02 -0.01 0.00 0.20 0.02 0.02 0.23 0.13 3 6 0.00 -0.01 0.00 -0.25 -0.02 -0.01 -0.38 0.04 0.00 4 1 0.02 0.00 0.01 -0.08 0.02 0.10 0.16 0.20 0.15 5 6 0.00 0.00 0.00 0.06 0.47 0.03 0.05 0.00 0.00 6 1 0.00 0.00 0.00 -0.24 -0.06 -0.14 0.09 0.08 0.00 7 6 0.00 0.00 0.00 0.06 -0.47 0.03 -0.05 0.00 0.00 8 1 0.00 0.00 0.00 -0.24 0.06 -0.14 -0.09 0.08 0.00 9 6 0.00 0.01 0.00 -0.25 0.02 -0.01 0.38 0.04 0.00 10 1 0.02 0.00 0.01 -0.08 -0.02 0.10 -0.16 0.20 -0.15 11 6 0.00 -0.01 0.00 0.24 0.07 -0.04 -0.35 -0.10 0.04 12 1 0.03 0.02 -0.01 0.00 -0.20 0.02 -0.02 0.23 -0.13 13 6 0.05 0.00 -0.07 -0.05 0.00 0.03 0.00 0.02 0.00 14 1 0.02 0.00 0.72 -0.06 0.00 0.11 0.00 0.31 0.00 15 1 -0.67 0.00 0.16 0.01 0.00 0.00 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1809.9583 3094.7077 3173.1861 Red. masses -- 6.0889 1.0675 1.0946 Frc consts -- 11.7523 6.0235 6.4936 IR Inten -- 0.1854 31.5988 13.4598 Raman Activ -- 2.2003 94.4059 44.7481 Depolar (P) -- 0.0810 0.1813 0.6531 Depolar (U) -- 0.1498 0.3070 0.7902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.09 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 1 0.03 -0.20 -0.12 0.00 0.00 0.00 0.14 0.13 0.08 3 6 0.26 -0.07 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 1 -0.18 -0.20 -0.13 0.00 -0.01 0.00 0.02 -0.06 -0.03 5 6 0.00 0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.26 -0.17 -0.13 0.00 0.00 0.00 -0.02 0.01 -0.01 7 6 0.00 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.26 0.17 -0.13 0.00 0.00 0.00 -0.02 -0.01 -0.01 9 6 0.26 0.07 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.18 0.20 -0.13 0.00 0.01 0.00 0.02 0.06 -0.03 11 6 -0.26 -0.09 0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 12 1 0.03 0.20 -0.12 0.00 0.00 0.00 0.14 -0.13 0.08 13 6 0.05 0.00 -0.01 0.00 0.00 0.07 0.08 0.00 0.02 14 1 0.06 0.00 -0.13 0.29 0.00 0.02 -0.91 0.00 -0.03 15 1 0.01 0.00 0.00 -0.28 0.00 -0.91 -0.06 0.00 -0.25 34 35 36 A A A Frequencies -- 3189.5030 3199.0447 3200.0605 Red. masses -- 1.0819 1.0851 1.0836 Frc consts -- 6.4846 6.5429 6.5377 IR Inten -- 0.7639 6.3756 1.8912 Raman Activ -- 23.8743 107.3313 155.5087 Depolar (P) -- 0.7500 0.7338 0.7500 Depolar (U) -- 0.8571 0.8465 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.02 0.01 0.03 0.02 0.01 2 1 0.11 0.10 0.06 -0.25 -0.23 -0.14 -0.32 -0.30 -0.18 3 6 -0.01 0.02 0.01 0.01 -0.04 -0.02 0.01 -0.03 -0.01 4 1 0.08 -0.25 -0.12 -0.15 0.47 0.22 -0.11 0.36 0.17 5 6 0.04 -0.02 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 6 1 -0.52 0.29 -0.16 0.17 -0.10 0.05 -0.27 0.15 -0.08 7 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 8 1 0.52 0.29 0.16 0.17 0.10 0.05 0.27 0.15 0.08 9 6 0.01 0.02 -0.01 0.01 0.04 -0.02 -0.01 -0.03 0.01 10 1 -0.08 -0.25 0.12 -0.15 -0.47 0.22 0.11 0.36 -0.17 11 6 0.01 -0.01 0.00 0.02 -0.02 0.01 -0.03 0.02 -0.01 12 1 -0.11 0.10 -0.06 -0.25 0.23 -0.14 0.32 -0.30 0.18 13 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.24 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.02 0.00 -0.08 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3214.9705 3222.8830 3228.1451 Red. masses -- 1.0958 1.0985 1.0984 Frc consts -- 6.6731 6.7225 6.7443 IR Inten -- 71.7836 68.7822 5.6833 Raman Activ -- 29.4799 59.5058 404.8279 Depolar (P) -- 0.4656 0.7500 0.0744 Depolar (U) -- 0.6353 0.8571 0.1386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.03 -0.03 -0.02 -0.03 -0.02 -0.01 2 1 0.24 0.22 0.13 0.33 0.31 0.19 0.30 0.28 0.17 3 6 0.00 0.00 0.00 0.02 -0.04 -0.02 0.01 -0.03 -0.02 4 1 -0.01 0.03 0.02 -0.14 0.43 0.20 -0.13 0.39 0.18 5 6 -0.04 0.03 -0.01 0.01 0.00 0.00 0.02 -0.01 0.01 6 1 0.51 -0.29 0.15 -0.09 0.04 -0.02 -0.26 0.14 -0.08 7 6 -0.04 -0.03 -0.01 -0.01 0.00 0.00 0.02 0.01 0.01 8 1 0.51 0.29 0.15 0.09 0.04 0.02 -0.26 -0.14 -0.08 9 6 0.00 0.00 0.00 -0.02 -0.04 0.02 0.01 0.03 -0.02 10 1 -0.01 -0.03 0.02 0.14 0.43 -0.20 -0.13 -0.39 0.18 11 6 -0.02 0.02 -0.01 0.03 -0.03 0.02 -0.03 0.02 -0.01 12 1 0.24 -0.22 0.13 -0.33 0.31 -0.19 0.30 -0.28 0.17 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.12 0.00 0.00 0.00 -0.01 0.00 0.14 0.00 0.00 15 1 0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 92.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 492.19142 496.42672 908.94838 X -0.00001 1.00000 0.00193 Y 1.00000 0.00001 0.00000 Z 0.00000 -0.00193 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17598 0.17447 0.09529 Rotational constants (GHZ): 3.66675 3.63546 1.98553 Zero-point vibrational energy 337963.9 (Joules/Mol) 80.77532 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 221.65 307.75 500.15 555.14 569.64 (Kelvin) 823.49 926.84 1025.85 1071.64 1137.74 1266.47 1295.80 1304.63 1346.46 1398.20 1407.75 1429.94 1460.92 1484.78 1749.12 1787.12 1810.98 1815.63 1918.53 1996.50 2048.39 2096.85 2150.79 2484.21 2577.09 2604.12 4452.59 4565.50 4588.98 4602.71 4604.17 4625.62 4637.00 4644.58 Zero-point correction= 0.128724 (Hartree/Particle) Thermal correction to Energy= 0.134824 Thermal correction to Enthalpy= 0.135768 Thermal correction to Gibbs Free Energy= 0.099150 Sum of electronic and zero-point Energies= -271.376218 Sum of electronic and thermal Energies= -271.370118 Sum of electronic and thermal Enthalpies= -271.369174 Sum of electronic and thermal Free Energies= -271.405792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.603 23.655 77.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.472 Rotational 0.889 2.981 26.899 Vibrational 82.826 17.693 10.699 Vibration 1 0.620 1.898 2.622 Vibration 2 0.644 1.820 2.010 Vibration 3 0.725 1.580 1.177 Vibration 4 0.755 1.500 1.016 Vibration 5 0.763 1.479 0.978 Vibration 6 0.929 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.247874D-45 -45.605769 -105.011165 Total V=0 0.400756D+14 13.602880 31.321789 Vib (Bot) 0.423194D-58 -58.373460 -134.409859 Vib (Bot) 1 0.131467D+01 0.118816 0.273583 Vib (Bot) 2 0.927109D+00 -0.032869 -0.075684 Vib (Bot) 3 0.531564D+00 -0.274445 -0.631933 Vib (Bot) 4 0.466678D+00 -0.330983 -0.762117 Vib (Bot) 5 0.451528D+00 -0.345316 -0.795119 Vib (Bot) 6 0.268275D+00 -0.571420 -1.315743 Vib (V=0) 0.684210D+01 0.835190 1.923095 Vib (V=0) 1 0.190654D+01 0.280245 0.645289 Vib (V=0) 2 0.155334D+01 0.191267 0.440409 Vib (V=0) 3 0.122977D+01 0.089823 0.206825 Vib (V=0) 4 0.118395D+01 0.073333 0.168856 Vib (V=0) 5 0.117370D+01 0.069559 0.160165 Vib (V=0) 6 0.106743D+01 0.028337 0.065249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347200D+08 7.540580 17.362827 Rotational 0.168698D+06 5.227111 12.035867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032445358 -0.000822496 0.010773530 2 1 0.000959134 -0.001077229 0.003540619 3 6 0.023172693 -0.000505226 -0.031183708 4 1 0.003441543 0.001162315 0.002086802 5 6 0.016239305 0.015189056 0.034326008 6 1 0.003257634 0.000903092 -0.001597548 7 6 -0.031791063 -0.022209391 -0.012990894 8 1 0.001404910 -0.000539456 -0.003422685 9 6 0.029336012 0.004293877 -0.025111610 10 1 -0.001527695 -0.002706974 -0.002808615 11 6 -0.015003087 0.012758633 0.027956360 12 1 -0.001841544 -0.003257957 0.000781574 13 6 0.008868738 -0.008523355 -0.002265696 14 1 -0.003502043 0.000673112 0.003022846 15 1 -0.000569178 0.004661999 -0.003106985 ------------------------------------------------------------------- Cartesian Forces: Max 0.034326008 RMS 0.014146730 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.032445( 1) -0.000822( 16) 0.010774( 31) 2 H 0.000959( 2) -0.001077( 17) 0.003541( 32) 3 C 0.023173( 3) -0.000505( 18) -0.031184( 33) 4 H 0.003442( 4) 0.001162( 19) 0.002087( 34) 5 C 0.016239( 5) 0.015189( 20) 0.034326( 35) 6 H 0.003258( 6) 0.000903( 21) -0.001598( 36) 7 C -0.031791( 7) -0.022209( 22) -0.012991( 37) 8 H 0.001405( 8) -0.000539( 23) -0.003423( 38) 9 C 0.029336( 9) 0.004294( 24) -0.025112( 39) 10 H -0.001528( 10) -0.002707( 25) -0.002809( 40) 11 C -0.015003( 11) 0.012759( 26) 0.027956( 41) 12 H -0.001842( 12) -0.003258( 27) 0.000782( 42) 13 C 0.008869( 13) -0.008523( 28) -0.002266( 43) 14 H -0.003502( 14) 0.000673( 29) 0.003023( 44) 15 H -0.000569( 15) 0.004662( 30) -0.003107( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.034326008 RMS 0.014146730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00178 0.00474 0.01060 0.01244 0.02160 Eigenvalues --- 0.02702 0.03952 0.04928 0.04977 0.05197 Eigenvalues --- 0.05580 0.06006 0.06647 0.07373 0.07863 Eigenvalues --- 0.08066 0.10862 0.12108 0.13540 0.16264 Eigenvalues --- 0.17856 0.18005 0.20436 0.20944 0.23446 Eigenvalues --- 0.33884 0.34516 0.52166 0.58436 0.71928 Eigenvalues --- 0.74693 0.82935 0.83166 0.90600 0.91586 Eigenvalues --- 0.92834 1.44497 1.55243 1.58267 Quadratic step=6.118D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.540D-03. Angle between NR and scaled steps= 26.28 degrees. Angle between quadratic step and forces= 72.65 degrees. Linear search not attempted -- first point. TrRot= -0.005389 0.005181 0.001375 -0.908565 0.001691 0.909879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.30821 -0.03245 0.00000 -0.03756 -0.04112 0.26709 Y1 0.90631 -0.00082 0.00000 -0.04491 -0.04316 0.86315 Z1 2.83441 0.01077 0.00000 0.00440 0.00663 2.84104 X2 0.37202 0.00096 0.00000 -0.00594 -0.00726 0.36476 Y2 0.91016 -0.00108 0.00000 -0.13740 -0.13826 0.77190 Z2 4.88196 0.00354 0.00000 0.01169 0.01370 4.89567 X3 2.42942 0.02317 0.00000 0.00067 -0.00444 2.42498 Y3 0.93883 -0.00051 0.00000 0.02786 0.03424 0.97307 Z3 1.52688 -0.03118 0.00000 -0.03367 -0.03353 1.49335 X4 4.21655 0.00344 0.00000 -0.00437 -0.00860 4.20795 Y4 1.04385 0.00116 0.00000 0.06147 0.06883 1.11268 Z4 2.52270 0.00209 0.00000 -0.00535 -0.00688 2.51582 X5 2.62403 0.01624 0.00000 -0.00296 -0.01074 2.61329 Y5 0.81369 0.01519 0.00000 0.02857 0.03884 0.85253 Z5 -1.26470 0.03433 0.00000 0.03198 0.03176 -1.23294 X6 4.29454 0.00326 0.00000 0.03725 0.02756 4.32210 Y6 1.68980 0.00090 0.00000 -0.05396 -0.04034 1.64946 Z6 -2.06594 -0.00160 0.00000 0.00239 0.00145 -2.06449 X7 1.06263 -0.03179 0.00000 -0.04238 -0.05016 1.01247 Y7 -0.40209 -0.02221 0.00000 -0.00212 0.00815 -0.39393 Z7 -2.80290 -0.01299 0.00000 -0.00686 -0.00708 -2.80997 X8 1.51972 0.00140 0.00000 0.03912 0.02943 1.54916 Y8 -0.47079 -0.00054 0.00000 -0.05250 -0.03888 -0.50967 Z8 -4.79952 -0.00342 0.00000 0.00423 0.00330 -4.79623 X9 -1.19108 0.02934 0.00000 0.00906 0.00395 -1.18713 Y9 -1.88024 0.00429 0.00000 0.03439 0.04077 -1.83947 Z9 -2.03981 -0.02511 0.00000 -0.02541 -0.02526 -2.06508 X10 -1.61596 -0.00153 0.00000 -0.03403 -0.03826 -1.65422 Y10 -3.49757 -0.00271 0.00000 0.03837 0.04573 -3.45184 Z10 -3.22313 -0.00281 0.00000 -0.03458 -0.03610 -3.25923 X11 -2.64601 -0.01500 0.00000 0.01538 0.01181 -2.63420 Y11 -1.39397 0.01276 0.00000 -0.00370 -0.00195 -1.39591 Z11 -0.07591 0.02796 0.00000 0.05654 0.05878 -0.01713 X12 -4.19967 -0.00184 0.00000 0.07277 0.07146 -4.12821 Y12 -2.64954 -0.00326 0.00000 -0.07611 -0.07697 -2.72652 Z12 0.37822 0.00078 0.00000 0.08923 0.09125 0.46946 X13 -2.30491 0.00887 0.00000 0.00237 -0.00257 -2.30748 Y13 0.91721 -0.00852 0.00000 0.01138 0.01139 0.92860 Z13 1.61473 -0.00227 0.00000 -0.01140 -0.00640 1.60833 X14 -3.75758 -0.00350 0.00000 -0.03809 -0.04169 -3.79927 Y14 0.94693 0.00067 0.00000 0.09315 0.08930 1.03623 Z14 3.06582 0.00302 0.00000 -0.03496 -0.02826 3.03756 X15 -2.52335 -0.00057 0.00000 0.06904 0.06063 -2.46272 Y15 2.62874 0.00466 0.00000 0.00090 0.00230 2.63104 Z15 0.48370 -0.00311 0.00000 -0.07080 -0.06337 0.42033 Item Value Threshold Converged? Maximum Force 0.034326 0.000450 NO RMS Force 0.014147 0.000300 NO Maximum Displacement 0.138261 0.001800 NO RMS Displacement 0.044394 0.001200 NO Predicted change in Energy=-4.459917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H8|PCUSER|18-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Cycloheptatriene||0,1|C,0.163099731 2,0.4795992359,1.499904163|H,0.1968620968,0.4816343471,2.5834240986|C, 1.2855920744,0.4968068287,0.8079919888|H,2.2313017798,0.5523842558,1.3 349552228|C,1.3885778141,0.4305840716,-0.6692501233|H,2.2725737047,0.8 942043766,-1.0932485984|C,0.56231987,-0.2127752915,-1.4832292722|H,0.8 042033863,-0.2491314575,-2.5397982524|C,-0.6302945662,-0.9949815884,-1 .0794235395|H,-0.8551287103,-1.8508365169,-1.7056087182|C,-1.400207285 9,-0.7376554027,-0.0401710832|H,-2.2223701525,-1.4020775572,0.20014306 14|C,-1.2197068977,0.4853650615,0.8544797374|H,-1.9884246635,0.5010942 206,1.6223614289|H,-1.3353018808,1.3910708412,0.2559605314||Version=x8 6-Win32-G03RevB.04|State=1-A|HF=-271.5049419|RMSD=2.625e-009|RMSF=1.41 5e-002|Dipole=-0.060882,-0.0076869,0.0678755|DipoleDeriv=0.1122963,0.0 35065,0.0460235,0.0423232,-0.1783292,-0.0374145,0.1029233,-0.0343108,0 .0698224,0.0192761,-0.0066538,-0.022133,0.0120356,0.1242915,0.0002069, -0.0219699,-0.0120482,-0.1522608,0.0371861,-0.0002664,0.1351851,-0.079 2688,-0.1478872,0.0140645,0.0679924,0.046114,0.0434873,-0.1036092,-0.0 220206,-0.0790728,-0.0124191,0.1165837,0.0175856,-0.0771767,-0.0169054 ,-0.0194388,-0.0104018,0.0694637,-0.1226418,0.1313223,-0.092616,-0.053 187,-0.0152591,-0.0122539,0.106265,-0.0744921,-0.0977049,0.064672,-0.0 999186,0.0662535,0.0342357,0.0617766,0.0204363,-0.0073827,-0.0060196,0 .1307285,-0.0135069,0.0828315,-0.0853261,-0.019341,-0.1319252,-0.04610 14,0.0945934,0.0465059,-0.0385811,0.0487173,-0.0468623,0.0802425,-0.01 87336,0.0599081,-0.0155877,-0.1423699,-0.0229332,0.0328978,-0.0382613, 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 51 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 03:20:45 2010.