Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3648. 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; --------- Pentalene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1947 -1.71725 0. C 1.30244 -1.73894 0.00005 C 1.77125 -0.46714 -0.00001 C 0.1947 1.71725 0. C -1.30244 1.73894 0.00001 C -1.77125 0.46714 -0.00002 C 0.59523 0.42249 -0.00002 C -0.59523 -0.42249 -0.00003 H -0.8135 -2.60941 0.00002 H 1.89459 -2.64681 0.00009 H 2.80947 -0.15781 -0.00001 H 0.8135 2.60941 0.00002 H -1.89459 2.64681 0.00002 H -2.80947 0.15781 -0.00003 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 -0.194704 -1.717251 -0.000003 2 6 0 1.302445 -1.738940 0.000051 3 6 0 1.771250 -0.467142 -0.000006 4 6 0 0.194704 1.717251 0.000000 5 6 0 -1.302444 1.738939 0.000008 6 6 0 -1.771250 0.467142 -0.000017 7 6 0 0.595230 0.422489 -0.000023 8 6 0 -0.595230 -0.422489 -0.000027 9 1 0 -0.813501 -2.609410 0.000015 10 1 0 1.894586 -2.646813 0.000093 11 1 0 2.809469 -0.157809 -0.000013 12 1 0 0.813501 2.609410 0.000022 13 1 0 -1.894587 2.646813 0.000020 14 1 0 -2.809469 0.157809 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497306 0.000000 3 C 2.329752 1.355451 0.000000 4 C 3.456507 3.629372 2.693895 0.000000 5 C 3.629372 4.345238 3.783436 1.497305 0.000000 6 C 2.693895 3.783437 3.663630 2.329752 1.355451 7 C 2.280895 2.274187 1.474607 1.355298 2.309591 8 C 1.355298 2.309592 2.366901 2.280895 2.274186 9 H 1.085752 2.288000 3.357119 4.442575 4.375752 10 H 2.286748 1.083912 2.183158 4.683445 5.427323 11 H 3.384806 2.184283 1.083322 3.217584 4.528298 12 H 4.442575 4.375752 3.222182 1.085752 2.288000 13 H 4.683445 5.427324 4.809894 2.286749 1.083913 14 H 3.217584 4.528298 4.623153 3.384806 2.184283 6 7 8 9 10 6 C 0.000000 7 C 2.366901 0.000000 8 C 1.474607 1.459857 0.000000 9 H 3.222181 3.343192 2.197786 0.000000 10 H 4.809893 3.333008 3.338683 2.708346 0.000000 11 H 4.623153 2.289016 3.414971 4.374501 2.651820 12 H 3.357119 2.197787 3.343192 5.466554 5.366249 13 H 2.183158 3.338684 3.333008 5.366249 6.510017 14 H 1.083321 3.414971 2.289016 3.411947 5.476681 11 12 13 14 11 H 0.000000 12 H 3.411948 0.000000 13 H 5.476682 2.708347 0.000000 14 H 5.627794 4.374501 2.651820 0.000000 Stoichiometry C8H6 Framework group C1[X(C8H6)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223885 -1.220232 -0.000003 2 6 0 2.171758 -0.061155 0.000051 3 6 0 1.467180 1.096781 -0.000006 4 6 0 -1.223885 1.220232 0.000000 5 6 0 -2.171758 0.061155 0.000008 6 6 0 -1.467180 -1.096782 -0.000017 7 6 0 0.039206 0.728875 -0.000023 8 6 0 -0.039206 -0.728875 -0.000027 9 1 0 1.537869 -2.259593 0.000015 10 1 0 3.250980 -0.161883 0.000093 11 1 0 1.870448 2.102247 -0.000013 12 1 0 -1.537870 2.259593 0.000022 13 1 0 -3.250981 0.161882 0.000020 14 1 0 -1.870448 -2.102247 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2263843 2.1600325 1.5283676 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.312807382796 -2.305904461737 -0.000005336951 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 2.312807382796 -2.305904461737 -0.000005336951 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 2.312807382796 -2.305904461737 -0.000005336951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.312807382796 -2.305904461737 -0.000005336951 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 4.104028075068 -0.115565590748 0.000096000180 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 4.104028075068 -0.115565590748 0.000096000180 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 4.104028075068 -0.115565590748 0.000096000180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 4.104028075068 -0.115565590748 0.000096000180 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.772568443546 2.072616619497 -0.000011359697 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 10 SP 3 bf 32 - 35 2.772568443546 2.072616619497 -0.000011359697 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 11 SP 1 bf 36 - 39 2.772568443546 2.072616619497 -0.000011359697 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.772568443546 2.072616619497 -0.000011359697 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.312807439275 2.305904843478 0.000000000000 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 C4 Shell 14 SP 3 bf 47 - 50 -2.312807439275 2.305904843478 0.000000000000 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 C4 Shell 15 SP 1 bf 51 - 54 -2.312807439275 2.305904843478 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.312807439275 2.305904843478 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.104027479682 0.115565706662 0.000014630463 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 18 SP 3 bf 62 - 65 -4.104027479682 0.115565706662 0.000014630463 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 19 SP 1 bf 66 - 69 -4.104027479682 0.115565706662 0.000014630463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.104027479682 0.115565706662 0.000014630463 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.772568577132 -2.072616787761 -0.000032896339 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.772568577132 -2.072616787761 -0.000032896339 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.772568577132 -2.072616787761 -0.000032896339 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.772568577132 -2.072616787761 -0.000032896339 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 0.074089031215 1.377373911624 -0.000043335942 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 26 SP 3 bf 92 - 95 0.074089031215 1.377373911624 -0.000043335942 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 27 SP 1 bf 96 - 99 0.074089031215 1.377373911624 -0.000043335942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 0.074089031215 1.377373911624 -0.000043335942 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -0.074089164801 -1.377374079889 -0.000051935518 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 C8 Shell 30 SP 3 bf 107 - 110 -0.074089164801 -1.377374079889 -0.000051935518 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 C8 Shell 31 SP 1 bf 111 - 114 -0.074089164801 -1.377374079889 -0.000051935518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -0.074089164801 -1.377374079889 -0.000051935518 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 2.906152032585 -4.270011904309 0.000028737079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 2.906152032585 -4.270011904309 0.000028737079 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 6.143462031726 -0.305913788446 0.000175379827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 6.143462031726 -0.305913788446 0.000175379827 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 3.534634127498 3.972670895278 -0.000023729277 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 3.534634127498 3.972670895278 -0.000023729277 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -2.906152563144 4.270012051198 0.000040838319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -2.906152563144 4.270012051198 0.000040838319 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -6.143463049834 0.305912596591 0.000037625784 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -6.143463049834 0.305912596591 0.000037625784 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -3.534634209239 -3.972670817068 -0.000057009244 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -3.534634209239 -3.972670817068 -0.000057009244 0.1612777588D+00 0.1000000000D+01 There are 132 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1542847069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -308.369297949 A.U. after 15 cycles Convg = 0.4053D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 132 NOA= 27 NOB= 27 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.10645208D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96161330D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 34 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 248 with in-core refinement. Isotropic polarizability for W= 0.000000 74.66 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20522 -10.20522 -10.19066 -10.19066 -10.18677 Alpha occ. eigenvalues -- -10.18677 -10.17837 -10.17802 -0.88035 -0.80834 Alpha occ. eigenvalues -- -0.72348 -0.68238 -0.64511 -0.56132 -0.54565 Alpha occ. eigenvalues -- -0.50518 -0.49854 -0.43635 -0.39985 -0.39563 Alpha occ. eigenvalues -- -0.38431 -0.37606 -0.35126 -0.33139 -0.29867 Alpha occ. eigenvalues -- -0.24245 -0.18843 Alpha virt. eigenvalues -- -0.09226 0.05033 0.10763 0.12200 0.12699 Alpha virt. eigenvalues -- 0.13159 0.15497 0.15805 0.16876 0.17042 Alpha virt. eigenvalues -- 0.18032 0.26040 0.26845 0.31409 0.31538 Alpha virt. eigenvalues -- 0.34845 0.40291 0.46326 0.51093 0.52999 Alpha virt. eigenvalues -- 0.55672 0.55836 0.56345 0.57029 0.57630 Alpha virt. eigenvalues -- 0.57868 0.61538 0.62994 0.64046 0.64984 Alpha virt. eigenvalues -- 0.65166 0.66865 0.70027 0.71628 0.75756 Alpha virt. eigenvalues -- 0.79782 0.81825 0.81832 0.84755 0.85105 Alpha virt. eigenvalues -- 0.88091 0.89189 0.89401 0.92880 0.94392 Alpha virt. eigenvalues -- 0.99299 1.00691 1.06887 1.12937 1.18705 Alpha virt. eigenvalues -- 1.24317 1.25722 1.30227 1.30699 1.32196 Alpha virt. eigenvalues -- 1.36235 1.42557 1.43696 1.47520 1.48505 Alpha virt. eigenvalues -- 1.50798 1.51120 1.53586 1.54268 1.71601 Alpha virt. eigenvalues -- 1.77882 1.81313 1.86233 1.89634 1.92305 Alpha virt. eigenvalues -- 1.98557 1.98997 2.02078 2.03685 2.12144 Alpha virt. eigenvalues -- 2.15040 2.20220 2.21303 2.23371 2.26206 Alpha virt. eigenvalues -- 2.27884 2.33437 2.35037 2.42832 2.46662 Alpha virt. eigenvalues -- 2.51104 2.60190 2.63274 2.63669 2.68745 Alpha virt. eigenvalues -- 2.74954 2.80762 2.82973 3.04984 3.05510 Alpha virt. eigenvalues -- 3.09082 3.25088 4.06378 4.07791 4.09968 Alpha virt. eigenvalues -- 4.15334 4.22840 4.43261 4.54472 4.67483 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20522 -10.20522 -10.19066 -10.19066 -10.18677 1 1 C 1S -0.62370 0.77234 -0.00074 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0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.07429 -0.00865 0.00878 -0.06838 -0.08414 32 2S -0.00420 -0.00062 0.00053 0.13045 0.16528 33 2PX -0.00004 0.00029 -0.00021 -0.02636 0.01371 34 2PY 0.00025 0.00008 -0.00013 -0.05387 -0.07260 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00707 0.00279 -0.00334 0.06381 0.08118 37 3PX -0.00013 -0.00111 0.00095 0.00227 0.00900 38 3PY -0.00273 -0.00024 0.00113 0.00152 0.01406 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00049 -0.00034 0.00043 0.00231 -0.00305 41 4YY 0.00042 -0.00010 0.00016 0.00378 0.00633 42 4ZZ 0.00057 -0.00004 0.00003 -0.00804 -0.00867 43 4XY 0.00003 -0.00010 0.00014 0.00242 -0.00042 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00454 -0.00989 0.00982 -0.07394 0.08056 47 2S -0.00045 -0.00091 0.00076 0.14016 -0.15727 48 2PX 0.00002 -0.00034 0.00029 0.03436 0.00798 49 2PY 0.00012 0.00015 -0.00019 -0.05613 0.06129 50 2PZ 0.00000 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14 H 1S 0.52902 132 2S 0.33508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206500 0.391736 -0.099368 0.027588 0.007636 -0.100584 2 C 0.391736 4.995785 0.596256 0.007636 -0.000185 0.005825 3 C -0.099368 0.596256 5.061909 -0.100584 0.005825 0.017365 4 C 0.027588 0.007636 -0.100584 5.206500 0.391736 -0.099368 5 C 0.007636 -0.000185 0.005825 0.391736 4.995786 0.596256 6 C -0.100584 0.005825 0.017365 -0.099368 0.596256 5.061908 7 C -0.051892 -0.036538 0.375883 0.508167 -0.047836 -0.054516 8 C 0.508167 -0.047836 -0.054516 -0.051892 -0.036538 0.375883 9 H 0.348324 -0.047796 0.005482 -0.000226 -0.000128 -0.002721 10 H -0.040113 0.357559 -0.037255 -0.000228 0.000009 -0.000111 11 H 0.004497 -0.048762 0.362802 -0.003612 -0.000072 -0.000062 12 H -0.000226 -0.000128 -0.002721 0.348324 -0.047796 0.005482 13 H -0.000228 0.000009 -0.000111 -0.040113 0.357559 -0.037255 14 H -0.003612 -0.000072 -0.000062 0.004497 -0.048762 0.362802 7 8 9 10 11 12 1 C -0.051892 0.508167 0.348324 -0.040113 0.004497 -0.000226 2 C -0.036538 -0.047836 -0.047796 0.357559 -0.048762 -0.000128 3 C 0.375883 -0.054516 0.005482 -0.037255 0.362802 -0.002721 4 C 0.508167 -0.051892 -0.000226 -0.000228 -0.003612 0.348324 5 C -0.047836 -0.036538 -0.000128 0.000009 -0.000072 -0.047796 6 C -0.054516 0.375883 -0.002721 -0.000111 -0.000062 0.005482 7 C 4.831512 0.438950 0.006531 0.003535 -0.042281 -0.036227 8 C 0.438950 4.831512 -0.036227 0.004448 0.006079 0.006531 9 H 0.006531 -0.036227 0.587253 -0.001026 -0.000091 0.000004 10 H 0.003535 0.004448 -0.001026 0.582513 -0.002385 0.000000 11 H -0.042281 0.006079 -0.000091 -0.002385 0.587027 0.000950 12 H -0.036227 0.006531 0.000004 0.000000 0.000950 0.587253 13 H 0.004448 0.003535 0.000000 0.000000 0.000001 -0.001026 14 H 0.006079 -0.042281 0.000950 0.000001 0.000002 -0.000091 13 14 1 C -0.000228 -0.003612 2 C 0.000009 -0.000072 3 C -0.000111 -0.000062 4 C -0.040113 0.004497 5 C 0.357559 -0.048762 6 C -0.037255 0.362802 7 C 0.004448 0.006079 8 C 0.003535 -0.042281 9 H 0.000000 0.000950 10 H 0.000000 0.000001 11 H 0.000001 0.000002 12 H -0.001026 -0.000091 13 H 0.582513 -0.002385 14 H -0.002385 0.587027 Mulliken atomic charges: 1 1 C -0.198425 2 C -0.173486 3 C -0.130905 4 C -0.198426 5 C -0.173487 6 C -0.130905 7 C 0.094185 8 C 0.094185 9 H 0.139672 10 H 0.133054 11 H 0.135907 12 H 0.139672 13 H 0.133054 14 H 0.135907 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058754 2 C -0.040433 3 C 0.005002 4 C -0.058754 5 C -0.040433 6 C 0.005002 7 C 0.094185 8 C 0.094185 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101783 2 C -0.087680 3 C 0.142545 4 C 0.101782 5 C -0.087680 6 C 0.142545 7 C -0.250797 8 C -0.250797 9 H 0.027230 10 H 0.029796 11 H 0.037124 12 H 0.027230 13 H 0.029795 14 H 0.037124 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.129013 2 C -0.057885 3 C 0.179669 4 C 0.129012 5 C -0.057885 6 C 0.179669 7 C -0.250797 8 C -0.250797 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.2218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6473 YY= -40.0156 ZZ= -49.4597 XY= -1.1501 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7269 YY= 3.3586 ZZ= -6.0855 XY= -1.1501 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.5953 YYYY= -288.7013 ZZZZ= -51.3415 XXXY= -6.1444 XXXZ= -0.0009 YYYX= -0.3375 YYYZ= -0.0002 ZZZX= -0.0024 ZZZY= -0.0004 XXYY= -153.4476 XXZZ= -138.0878 YYZZ= -67.2545 XXYZ= -0.0001 YYXZ= -0.0007 ZZXY= -1.3038 N-N= 3.141542847069D+02 E-N=-1.342351387215D+03 KE= 3.053819425557D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.20522 15.88163 2 (A)--O -10.20522 15.88151 3 (A)--O -10.19066 15.87962 4 (A)--O -10.19066 15.87984 5 (A)--O -10.18677 15.88216 6 (A)--O -10.18677 15.88194 7 (A)--O -10.17837 15.87554 8 (A)--O -10.17802 15.88330 9 (A)--O -0.88035 1.47133 10 (A)--O -0.80834 1.50368 11 (A)--O -0.72348 1.62559 12 (A)--O -0.68238 1.67757 13 (A)--O -0.64511 1.52429 14 (A)--O -0.56132 1.35335 15 (A)--O -0.54565 1.18746 16 (A)--O -0.50518 1.44797 17 (A)--O -0.49854 1.10953 18 (A)--O -0.43635 1.29090 19 (A)--O -0.39985 1.47147 20 (A)--O -0.39563 1.35911 21 (A)--O -0.38431 0.90898 22 (A)--O -0.37606 1.40552 23 (A)--O -0.35126 1.43218 24 (A)--O -0.33139 1.46447 25 (A)--O -0.29867 1.01996 26 (A)--O -0.24245 1.13918 27 (A)--O -0.18843 1.25292 28 (A)--V -0.09226 1.23760 29 (A)--V 0.05033 1.43439 30 (A)--V 0.10763 1.49718 31 (A)--V 0.12200 0.99988 32 (A)--V 0.12699 0.98827 33 (A)--V 0.13159 1.61274 34 (A)--V 0.15497 1.06040 35 (A)--V 0.15805 1.24035 36 (A)--V 0.16876 1.47802 37 (A)--V 0.17042 1.05760 38 (A)--V 0.18032 1.30596 39 (A)--V 0.26040 1.50718 40 (A)--V 0.26845 1.59594 41 (A)--V 0.31409 1.65698 42 (A)--V 0.31538 1.51244 43 (A)--V 0.34845 1.81541 44 (A)--V 0.40291 1.47494 45 (A)--V 0.46326 2.14697 46 (A)--V 0.51093 2.03546 47 (A)--V 0.52999 2.00724 48 (A)--V 0.55672 2.27149 49 (A)--V 0.55836 1.97624 50 (A)--V 0.56345 2.64540 51 (A)--V 0.57029 2.02693 52 (A)--V 0.57630 1.97780 53 (A)--V 0.57868 2.07755 54 (A)--V 0.61538 2.19134 55 (A)--V 0.62994 2.09006 56 (A)--V 0.64046 2.26585 57 (A)--V 0.64984 2.02337 58 (A)--V 0.65166 2.16435 59 (A)--V 0.66865 1.82182 60 (A)--V 0.70027 2.22727 61 (A)--V 0.71628 2.22468 62 (A)--V 0.75756 2.24962 63 (A)--V 0.79782 2.50896 64 (A)--V 0.81825 2.70560 65 (A)--V 0.81832 2.71916 66 (A)--V 0.84755 2.81331 67 (A)--V 0.85105 2.92512 68 (A)--V 0.88091 2.73696 69 (A)--V 0.89189 2.45561 70 (A)--V 0.89401 2.64316 71 (A)--V 0.92880 2.62632 72 (A)--V 0.94392 2.17646 73 (A)--V 0.99299 2.29484 74 (A)--V 1.00691 2.45302 75 (A)--V 1.06887 2.35894 76 (A)--V 1.12937 2.15327 77 (A)--V 1.18705 2.23819 78 (A)--V 1.24317 2.36267 79 (A)--V 1.25722 2.49673 80 (A)--V 1.30227 2.50810 81 (A)--V 1.30699 2.45547 82 (A)--V 1.32196 2.45569 83 (A)--V 1.36235 2.46895 84 (A)--V 1.42557 2.77469 85 (A)--V 1.43696 2.56653 86 (A)--V 1.47520 2.65065 87 (A)--V 1.48505 2.68882 88 (A)--V 1.50798 2.57407 89 (A)--V 1.51120 2.68946 90 (A)--V 1.53586 2.57480 91 (A)--V 1.54268 2.68061 92 (A)--V 1.71601 3.02696 93 (A)--V 1.77882 3.16881 94 (A)--V 1.81313 3.22491 95 (A)--V 1.86233 3.34715 96 (A)--V 1.89634 3.04910 97 (A)--V 1.92305 3.35526 98 (A)--V 1.98557 3.55636 99 (A)--V 1.98997 3.17774 100 (A)--V 2.02078 3.56853 101 (A)--V 2.03685 3.53301 102 (A)--V 2.12144 3.31149 103 (A)--V 2.15040 3.51494 104 (A)--V 2.20220 3.81864 105 (A)--V 2.21303 3.41740 106 (A)--V 2.23371 3.60981 107 (A)--V 2.26206 3.46871 108 (A)--V 2.27884 3.57602 109 (A)--V 2.33437 3.84444 110 (A)--V 2.35037 3.58654 111 (A)--V 2.42832 3.68982 112 (A)--V 2.46662 4.19417 113 (A)--V 2.51104 3.75657 114 (A)--V 2.60190 3.88891 115 (A)--V 2.63274 4.24251 116 (A)--V 2.63669 4.17913 117 (A)--V 2.68745 4.32961 118 (A)--V 2.74954 4.66306 119 (A)--V 2.80762 4.61237 120 (A)--V 2.82973 4.49115 121 (A)--V 3.04984 4.98633 122 (A)--V 3.05510 4.62018 123 (A)--V 3.09082 4.72405 124 (A)--V 3.25088 5.25020 125 (A)--V 4.06378 10.17070 126 (A)--V 4.07791 10.11268 127 (A)--V 4.09968 10.16769 128 (A)--V 4.15334 10.07987 129 (A)--V 4.22840 10.16581 130 (A)--V 4.43261 10.27614 131 (A)--V 4.54472 10.26343 132 (A)--V 4.67483 10.28481 Total kinetic energy from orbitals= 3.053819425557D+02 Exact polarizability: 114.877 -10.976 82.045 0.001 0.000 27.061 Approx polarizability: 217.457 -45.769 147.319 0.001 0.000 42.335 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321799 -0.000299395 0.000004543 2 6 -0.000284365 -0.000125278 -0.000005267 3 6 0.000078105 0.000129488 0.000003506 4 6 -0.000321852 0.000299299 0.000000504 5 6 0.000283859 0.000125915 -0.000001078 6 6 -0.000077954 -0.000129636 -0.000000422 7 6 0.000361954 0.000137866 -0.000001382 8 6 -0.000361849 -0.000137908 -0.000000554 9 1 0.000015549 0.000178032 -0.000000230 10 1 -0.000008628 0.000041407 -0.000000517 11 1 -0.000131225 -0.000058849 0.000000619 12 1 -0.000015506 -0.000178002 -0.000000140 13 1 0.000008974 -0.000041789 0.000000109 14 1 0.000131141 0.000058849 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361954 RMS 0.000156901 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000322( 1) -0.000299( 15) 0.000005( 29) 2 C -0.000284( 2) -0.000125( 16) -0.000005( 30) 3 C 0.000078( 3) 0.000129( 17) 0.000004( 31) 4 C -0.000322( 4) 0.000299( 18) 0.000001( 32) 5 C 0.000284( 5) 0.000126( 19) -0.000001( 33) 6 C -0.000078( 6) -0.000130( 20) 0.000000( 34) 7 C 0.000362( 7) 0.000138( 21) -0.000001( 35) 8 C -0.000362( 8) -0.000138( 22) -0.000001( 36) 9 H 0.000016( 9) 0.000178( 23) 0.000000( 37) 10 H -0.000009( 10) 0.000041( 24) -0.000001( 38) 11 H -0.000131( 11) -0.000059( 25) 0.000001( 39) 12 H -0.000016( 12) -0.000178( 26) 0.000000( 40) 13 H 0.000009( 13) -0.000042( 27) 0.000000( 41) 14 H 0.000131( 14) 0.000059( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000361954 RMS 0.000156901 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1542847069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 314.1542847069 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) = -308.369503062 A.U. after 11 cycles Convg = 0.5012D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 132 NOA= 27 NOB= 27 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.10647476D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96112647D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 9.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 74.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20542 -10.20507 -10.19300 -10.18946 -10.18835 Alpha occ. eigenvalues -- -10.18409 -10.17865 -10.17778 -0.88039 -0.80836 Alpha occ. eigenvalues -- -0.72353 -0.68238 -0.64515 -0.56138 -0.54568 Alpha occ. eigenvalues -- -0.50520 -0.49851 -0.43644 -0.39988 -0.39571 Alpha occ. eigenvalues -- -0.38436 -0.37596 -0.35114 -0.33139 -0.29869 Alpha occ. eigenvalues -- -0.24249 -0.18839 Alpha virt. eigenvalues -- -0.09228 0.05025 0.10771 0.11906 0.12964 Alpha virt. eigenvalues -- 0.13159 0.15368 0.15628 0.16947 0.17160 Alpha virt. eigenvalues -- 0.18159 0.26009 0.26873 0.31271 0.31665 Alpha virt. eigenvalues -- 0.34854 0.40291 0.46329 0.51088 0.52987 Alpha virt. eigenvalues -- 0.55645 0.55810 0.56330 0.57028 0.57698 Alpha virt. eigenvalues -- 0.57862 0.61519 0.62996 0.64059 0.64986 Alpha virt. eigenvalues -- 0.65162 0.66868 0.70034 0.71636 0.75756 Alpha virt. eigenvalues -- 0.79746 0.81785 0.81866 0.84636 0.85238 Alpha virt. eigenvalues -- 0.88075 0.89143 0.89438 0.92906 0.94411 Alpha virt. eigenvalues -- 0.99295 1.00687 1.06890 1.12937 1.18703 Alpha virt. eigenvalues -- 1.24317 1.25726 1.30227 1.30696 1.32194 Alpha virt. eigenvalues -- 1.36232 1.42555 1.43692 1.47504 1.48519 Alpha virt. eigenvalues -- 1.50794 1.51125 1.53545 1.54311 1.71599 Alpha virt. eigenvalues -- 1.77880 1.81312 1.86231 1.89632 1.92301 Alpha virt. eigenvalues -- 1.98556 1.98996 2.02076 2.03688 2.12141 Alpha virt. eigenvalues -- 2.15037 2.20219 2.21302 2.23372 2.26202 Alpha virt. eigenvalues -- 2.27883 2.33438 2.35039 2.42831 2.46660 Alpha virt. eigenvalues -- 2.51104 2.60189 2.63237 2.63700 2.68747 Alpha virt. eigenvalues -- 2.74948 2.80764 2.82974 3.04965 3.05528 Alpha virt. eigenvalues -- 3.09081 3.25087 4.06363 4.07795 4.09971 Alpha virt. eigenvalues -- 4.15334 4.22841 4.43257 4.54474 4.67482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212422 0.390837 -0.099962 0.027596 0.007689 -0.100727 2 C 0.390837 5.003725 0.595534 0.007581 -0.000184 0.005849 3 C -0.099962 0.595534 5.065227 -0.100456 0.005799 0.017369 4 C 0.027596 0.007581 -0.100456 5.200916 0.392606 -0.098802 5 C 0.007689 -0.000184 0.005799 0.392606 4.988236 0.596909 6 C -0.100727 0.005849 0.017369 -0.098802 0.596909 5.058873 7 C -0.051475 -0.036997 0.375732 0.507411 -0.048817 -0.055097 8 C 0.508610 -0.046854 -0.053897 -0.052282 -0.036094 0.375927 9 H 0.347093 -0.049352 0.005558 -0.000233 -0.000127 -0.002698 10 H -0.041121 0.355238 -0.038692 -0.000233 0.000009 -0.000114 11 H 0.004561 -0.050528 0.361734 -0.003584 -0.000073 -0.000064 12 H -0.000219 -0.000130 -0.002745 0.349500 -0.046266 0.005406 13 H -0.000223 0.000008 -0.000108 -0.039131 0.359559 -0.035876 14 H -0.003639 -0.000072 -0.000059 0.004436 -0.047037 0.363800 7 8 9 10 11 12 1 C -0.051475 0.508610 0.347093 -0.041121 0.004561 -0.000219 2 C -0.036997 -0.046854 -0.049352 0.355238 -0.050528 -0.000130 3 C 0.375732 -0.053897 0.005558 -0.038692 0.361734 -0.002745 4 C 0.507411 -0.052282 -0.000233 -0.000233 -0.003584 0.349500 5 C -0.048817 -0.036094 -0.000127 0.000009 -0.000073 -0.046266 6 C -0.055097 0.375927 -0.002698 -0.000114 -0.000064 0.005406 7 C 4.836860 0.438927 0.006593 0.003646 -0.041802 -0.037111 8 C 0.438927 4.826513 -0.035323 0.004536 0.006131 0.006470 9 H 0.006593 -0.035323 0.594191 -0.001028 -0.000091 0.000004 10 H 0.003646 0.004536 -0.001028 0.599800 -0.002485 0.000000 11 H -0.041802 0.006131 -0.000091 -0.002485 0.594954 0.000951 12 H -0.037111 0.006470 0.000004 0.000000 0.000951 0.580378 13 H 0.004362 0.003429 0.000000 0.000000 0.000001 -0.001023 14 H 0.006028 -0.042742 0.000949 0.000001 0.000002 -0.000090 13 14 1 C -0.000223 -0.003639 2 C 0.000008 -0.000072 3 C -0.000108 -0.000059 4 C -0.039131 0.004436 5 C 0.359559 -0.047037 6 C -0.035876 0.363800 7 C 0.004362 0.006028 8 C 0.003429 -0.042742 9 H 0.000000 0.000949 10 H 0.000000 0.000001 11 H 0.000001 0.000002 12 H -0.001023 -0.000090 13 H 0.565834 -0.002291 14 H -0.002291 0.579220 Mulliken atomic charges: 1 1 C -0.201442 2 C -0.174655 3 C -0.131033 4 C -0.195326 5 C -0.172210 6 C -0.130755 7 C 0.091741 8 C 0.096650 9 H 0.134464 10 H 0.120442 11 H 0.130295 12 H 0.144875 13 H 0.145459 14 H 0.141494 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066978 2 C -0.054212 3 C -0.000738 4 C -0.050451 5 C -0.026751 6 C 0.010739 7 C 0.091741 8 C 0.096650 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081943 2 C -0.088080 3 C 0.149333 4 C 0.122310 5 C -0.087666 6 C 0.135977 7 C -0.266586 8 C -0.235492 9 H 0.023022 10 H 0.018928 11 H 0.032221 12 H 0.031489 13 H 0.040556 14 H 0.042044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.104965 2 C -0.069152 3 C 0.181555 4 C 0.153800 5 C -0.047110 6 C 0.178021 7 C -0.266586 8 C -0.235492 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.2265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5518 Y= 0.0527 Z= 0.0000 Tot= 0.5543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6536 YY= -40.0154 ZZ= -49.4600 XY= -1.1501 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7227 YY= 3.3610 ZZ= -6.0837 XY= -1.1501 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5656 YYY= 0.1932 ZZZ= 0.0000 XYY= -1.0084 XXY= 0.1541 XXZ= 0.0006 XZZ= -0.3500 YZZ= 0.0491 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.7038 YYYY= -288.7049 ZZZZ= -51.3422 XXXY= -6.1391 XXXZ= -0.0011 YYYX= -0.3398 YYYZ= -0.0002 ZZZX= -0.0025 ZZZY= -0.0004 XXYY= -153.4535 XXZZ= -138.0930 YYZZ= -67.2546 XXYZ= -0.0001 YYXZ= -0.0007 ZZXY= -1.3037 N-N= 3.141542847069D+02 E-N=-1.342350982367D+03 KE= 3.053819425568D+02 Exact polarizability: 114.888 -10.967 82.048 0.001 0.000 27.061 Approx polarizability: 217.482 -45.743 147.333 0.001 0.000 42.335 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422275 0.000179163 0.000004497 2 6 -0.000339374 -0.000899173 -0.000005257 3 6 -0.000910520 0.000381106 0.000003504 4 6 -0.000520898 0.000046467 0.000000517 5 6 -0.000191733 -0.000259621 -0.000001086 6 6 -0.000766887 0.000082641 -0.000000425 7 6 0.001246927 0.000497000 -0.000001433 8 6 0.000937797 -0.000206902 -0.000000493 9 1 -0.000225512 0.000036949 -0.000000202 10 1 0.000206465 0.000038620 -0.000000527 11 1 -0.000090328 0.000015735 0.000000631 12 1 0.000024828 -0.000201161 -0.000000145 13 1 0.000235058 0.000004267 0.000000114 14 1 -0.000028098 0.000284909 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246927 RMS 0.000380733 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1542847069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 314.1542847069 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) = -308.369503063 A.U. after 11 cycles Convg = 0.5012D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 132 NOA= 27 NOB= 27 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.10647486D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96112648D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 74.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20542 -10.20507 -10.19300 -10.18946 -10.18835 Alpha occ. eigenvalues -- -10.18409 -10.17865 -10.17778 -0.88039 -0.80836 Alpha occ. eigenvalues -- -0.72353 -0.68238 -0.64515 -0.56138 -0.54568 Alpha occ. eigenvalues -- -0.50520 -0.49851 -0.43644 -0.39988 -0.39571 Alpha occ. eigenvalues -- -0.38436 -0.37596 -0.35114 -0.33139 -0.29869 Alpha occ. eigenvalues -- -0.24249 -0.18839 Alpha virt. eigenvalues -- -0.09228 0.05025 0.10771 0.11906 0.12964 Alpha virt. eigenvalues -- 0.13159 0.15368 0.15628 0.16947 0.17160 Alpha virt. eigenvalues -- 0.18159 0.26009 0.26873 0.31271 0.31665 Alpha virt. eigenvalues -- 0.34854 0.40291 0.46329 0.51088 0.52987 Alpha virt. eigenvalues -- 0.55645 0.55810 0.56330 0.57028 0.57698 Alpha virt. eigenvalues -- 0.57862 0.61519 0.62996 0.64059 0.64986 Alpha virt. eigenvalues -- 0.65162 0.66868 0.70034 0.71636 0.75756 Alpha virt. eigenvalues -- 0.79746 0.81785 0.81866 0.84636 0.85238 Alpha virt. eigenvalues -- 0.88075 0.89143 0.89438 0.92906 0.94411 Alpha virt. eigenvalues -- 0.99295 1.00687 1.06890 1.12937 1.18703 Alpha virt. eigenvalues -- 1.24317 1.25726 1.30227 1.30696 1.32194 Alpha virt. eigenvalues -- 1.36232 1.42555 1.43692 1.47504 1.48519 Alpha virt. eigenvalues -- 1.50794 1.51125 1.53545 1.54311 1.71599 Alpha virt. eigenvalues -- 1.77880 1.81312 1.86231 1.89632 1.92301 Alpha virt. eigenvalues -- 1.98556 1.98996 2.02076 2.03688 2.12141 Alpha virt. eigenvalues -- 2.15037 2.20219 2.21302 2.23372 2.26202 Alpha virt. eigenvalues -- 2.27883 2.33438 2.35039 2.42831 2.46660 Alpha virt. eigenvalues -- 2.51104 2.60189 2.63237 2.63700 2.68747 Alpha virt. eigenvalues -- 2.74948 2.80764 2.82974 3.04965 3.05528 Alpha virt. eigenvalues -- 3.09081 3.25087 4.06363 4.07795 4.09971 Alpha virt. eigenvalues -- 4.15334 4.22841 4.43257 4.54474 4.67482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200916 0.392606 -0.098802 0.027596 0.007581 -0.100456 2 C 0.392606 4.988236 0.596909 0.007689 -0.000184 0.005799 3 C -0.098802 0.596909 5.058874 -0.100727 0.005849 0.017369 4 C 0.027596 0.007689 -0.100727 5.212422 0.390837 -0.099962 5 C 0.007581 -0.000184 0.005849 0.390837 5.003725 0.595534 6 C -0.100456 0.005799 0.017369 -0.099962 0.595534 5.065227 7 C -0.052282 -0.036094 0.375927 0.508610 -0.046855 -0.053897 8 C 0.507411 -0.048817 -0.055097 -0.051476 -0.036997 0.375732 9 H 0.349500 -0.046266 0.005406 -0.000219 -0.000130 -0.002745 10 H -0.039131 0.359559 -0.035876 -0.000223 0.000008 -0.000108 11 H 0.004436 -0.047037 0.363800 -0.003639 -0.000072 -0.000059 12 H -0.000233 -0.000127 -0.002698 0.347093 -0.049352 0.005558 13 H -0.000233 0.000009 -0.000114 -0.041121 0.355238 -0.038692 14 H -0.003584 -0.000073 -0.000064 0.004561 -0.050528 0.361734 7 8 9 10 11 12 1 C -0.052282 0.507411 0.349500 -0.039131 0.004436 -0.000233 2 C -0.036094 -0.048817 -0.046266 0.359559 -0.047037 -0.000127 3 C 0.375927 -0.055097 0.005406 -0.035876 0.363800 -0.002698 4 C 0.508610 -0.051476 -0.000219 -0.000223 -0.003639 0.347093 5 C -0.046855 -0.036997 -0.000130 0.000008 -0.000072 -0.049352 6 C -0.053897 0.375732 -0.002745 -0.000108 -0.000059 0.005558 7 C 4.826513 0.438927 0.006470 0.003429 -0.042742 -0.035323 8 C 0.438927 4.836860 -0.037111 0.004362 0.006028 0.006593 9 H 0.006470 -0.037111 0.580378 -0.001023 -0.000090 0.000004 10 H 0.003429 0.004362 -0.001023 0.565834 -0.002291 0.000000 11 H -0.042742 0.006028 -0.000090 -0.002291 0.579220 0.000949 12 H -0.035323 0.006593 0.000004 0.000000 0.000949 0.594191 13 H 0.004536 0.003646 0.000000 0.000000 0.000001 -0.001028 14 H 0.006131 -0.041802 0.000951 0.000001 0.000002 -0.000091 13 14 1 C -0.000233 -0.003584 2 C 0.000009 -0.000073 3 C -0.000114 -0.000064 4 C -0.041121 0.004561 5 C 0.355238 -0.050528 6 C -0.038692 0.361734 7 C 0.004536 0.006131 8 C 0.003646 -0.041802 9 H 0.000000 0.000951 10 H 0.000000 0.000001 11 H 0.000001 0.000002 12 H -0.001028 -0.000091 13 H 0.599800 -0.002485 14 H -0.002485 0.594954 Mulliken atomic charges: 1 1 C -0.195326 2 C -0.172210 3 C -0.130755 4 C -0.201442 5 C -0.174655 6 C -0.131033 7 C 0.096650 8 C 0.091741 9 H 0.144875 10 H 0.145459 11 H 0.141494 12 H 0.134464 13 H 0.120442 14 H 0.130295 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050451 2 C -0.026751 3 C 0.010738 4 C -0.066977 5 C -0.054213 6 C -0.000738 7 C 0.096650 8 C 0.091741 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.122311 2 C -0.087666 3 C 0.135978 4 C 0.081943 5 C -0.088080 6 C 0.149333 7 C -0.235492 8 C -0.266586 9 H 0.031489 10 H 0.040556 11 H 0.042044 12 H 0.023022 13 H 0.018928 14 H 0.032221 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.153800 2 C -0.047110 3 C 0.178022 4 C 0.104965 5 C -0.069152 6 C 0.181554 7 C -0.235492 8 C -0.266586 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.2265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5518 Y= -0.0527 Z= 0.0000 Tot= 0.5543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6536 YY= -40.0154 ZZ= -49.4600 XY= -1.1501 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7227 YY= 3.3610 ZZ= -6.0837 XY= -1.1501 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5656 YYY= -0.1932 ZZZ= 0.0000 XYY= 1.0084 XXY= -0.1542 XXZ= 0.0006 XZZ= 0.3500 YZZ= -0.0491 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.7038 YYYY= -288.7049 ZZZZ= -51.3422 XXXY= -6.1391 XXXZ= -0.0007 YYYX= -0.3398 YYYZ= -0.0002 ZZZX= -0.0024 ZZZY= -0.0004 XXYY= -153.4535 XXZZ= -138.0930 YYZZ= -67.2546 XXYZ= -0.0001 YYXZ= -0.0007 ZZXY= -1.3037 N-N= 3.141542847069D+02 E-N=-1.342350982305D+03 KE= 3.053819425581D+02 Exact polarizability: 114.888 -10.967 82.048 0.001 0.000 27.061 Approx polarizability: 217.482 -45.743 147.333 0.001 0.000 42.335 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520963 -0.000046607 0.000004589 2 6 0.000190976 0.000259616 -0.000005273 3 6 0.000767060 -0.000082555 0.000003505 4 6 -0.000422212 -0.000179301 0.000000490 5 6 0.000338622 0.000899167 -0.000001068 6 6 0.000910691 -0.000381021 -0.000000419 7 6 -0.000937785 0.000206979 -0.000001332 8 6 -0.001246916 -0.000496922 -0.000000616 9 1 -0.000024810 0.000201186 -0.000000257 10 1 -0.000234520 -0.000004241 -0.000000506 11 1 0.000028050 -0.000284980 0.000000608 12 1 0.000225530 -0.000036924 -0.000000134 13 1 -0.000205930 -0.000038594 0.000000104 14 1 0.000090281 -0.000015804 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246916 RMS 0.000380709 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1542847069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 314.1542847069 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) = -308.369444438 A.U. after 10 cycles Convg = 0.6027D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 132 NOA= 27 NOB= 27 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.10678852D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96149012D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 7.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 74.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20636 -10.20410 -10.19201 -10.18934 -10.18770 Alpha occ. eigenvalues -- -10.18586 -10.17899 -10.17742 -0.88037 -0.80836 Alpha occ. eigenvalues -- -0.72349 -0.68239 -0.64513 -0.56133 -0.54568 Alpha occ. eigenvalues -- -0.50517 -0.49859 -0.43635 -0.39989 -0.39561 Alpha occ. eigenvalues -- -0.38434 -0.37604 -0.35127 -0.33137 -0.29870 Alpha occ. eigenvalues -- -0.24245 -0.18843 Alpha virt. eigenvalues -- -0.09228 0.05033 0.10758 0.12150 0.12635 Alpha virt. eigenvalues -- 0.13164 0.15328 0.16031 0.16725 0.17183 Alpha virt. eigenvalues -- 0.18084 0.26027 0.26853 0.31393 0.31555 Alpha virt. eigenvalues -- 0.34846 0.40293 0.46325 0.51090 0.52991 Alpha virt. eigenvalues -- 0.55640 0.55858 0.56341 0.57027 0.57639 Alpha virt. eigenvalues -- 0.57870 0.61541 0.62995 0.64047 0.64983 Alpha virt. eigenvalues -- 0.65162 0.66866 0.70033 0.71625 0.75759 Alpha virt. eigenvalues -- 0.79762 0.81650 0.82013 0.84583 0.85273 Alpha virt. eigenvalues -- 0.88089 0.89141 0.89457 0.92878 0.94403 Alpha virt. eigenvalues -- 0.99296 1.00693 1.06887 1.12937 1.18705 Alpha virt. eigenvalues -- 1.24307 1.25719 1.30238 1.30694 1.32198 Alpha virt. eigenvalues -- 1.36234 1.42556 1.43695 1.47516 1.48508 Alpha virt. eigenvalues -- 1.50796 1.51120 1.53587 1.54268 1.71600 Alpha virt. eigenvalues -- 1.77881 1.81312 1.86233 1.89631 1.92303 Alpha virt. eigenvalues -- 1.98557 1.98997 2.02077 2.03684 2.12143 Alpha virt. eigenvalues -- 2.15039 2.20219 2.21302 2.23371 2.26204 Alpha virt. eigenvalues -- 2.27883 2.33436 2.35036 2.42830 2.46661 Alpha virt. eigenvalues -- 2.51104 2.60190 2.63272 2.63669 2.68744 Alpha virt. eigenvalues -- 2.74953 2.80761 2.82972 3.04980 3.05510 Alpha virt. eigenvalues -- 3.09083 3.25088 4.06373 4.07791 4.09969 Alpha virt. eigenvalues -- 4.15333 4.22840 4.43260 4.54471 4.67483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200173 0.391180 -0.099585 0.027587 0.007714 -0.099591 2 C 0.391180 4.994088 0.596390 0.007561 -0.000185 0.005864 3 C -0.099585 0.596390 5.070246 -0.101598 0.005786 0.017365 4 C 0.027587 0.007561 -0.101598 5.213071 0.392232 -0.099148 5 C 0.007714 -0.000185 0.005786 0.392232 4.997688 0.595986 6 C -0.099591 0.005864 0.017365 -0.099148 0.595986 5.053827 7 C -0.052121 -0.036856 0.373914 0.506892 -0.048339 -0.054690 8 C 0.509363 -0.047338 -0.054327 -0.051636 -0.036221 0.377811 9 H 0.350077 -0.046934 0.005373 -0.000215 -0.000127 -0.002612 10 H -0.039067 0.357856 -0.038273 -0.000226 0.000009 -0.000112 11 H 0.004585 -0.049565 0.361267 -0.003699 -0.000073 -0.000066 12 H -0.000238 -0.000130 -0.002838 0.346340 -0.048677 0.005593 13 H -0.000230 0.000009 -0.000110 -0.041168 0.357268 -0.036235 14 H -0.003529 -0.000072 -0.000057 0.004411 -0.047982 0.364148 7 8 9 10 11 12 1 C -0.052121 0.509363 0.350077 -0.039067 0.004585 -0.000238 2 C -0.036856 -0.047338 -0.046934 0.357856 -0.049565 -0.000130 3 C 0.373914 -0.054327 0.005373 -0.038273 0.361267 -0.002838 4 C 0.506892 -0.051636 -0.000215 -0.000226 -0.003699 0.346340 5 C -0.048339 -0.036221 -0.000127 0.000009 -0.000073 -0.048677 6 C -0.054690 0.377811 -0.002612 -0.000112 -0.000066 0.005593 7 C 4.838077 0.438867 0.006432 0.003616 -0.043486 -0.037726 8 C 0.438867 4.825300 -0.034796 0.004342 0.006129 0.006633 9 H 0.006432 -0.034796 0.572626 -0.001007 -0.000091 0.000004 10 H 0.003616 0.004342 -0.001007 0.580831 -0.002449 0.000000 11 H -0.043486 0.006129 -0.000091 -0.002449 0.600589 0.000984 12 H -0.037726 0.006633 0.000004 0.000000 0.000984 0.602349 13 H 0.004555 0.003455 0.000000 0.000000 0.000001 -0.001045 14 H 0.006032 -0.041115 0.000916 0.000001 0.000002 -0.000091 13 14 1 C -0.000230 -0.003529 2 C 0.000009 -0.000072 3 C -0.000110 -0.000057 4 C -0.041168 0.004411 5 C 0.357268 -0.047982 6 C -0.036235 0.364148 7 C 0.004555 0.006032 8 C 0.003455 -0.041115 9 H 0.000000 0.000916 10 H 0.000000 0.000001 11 H 0.000001 0.000002 12 H -0.001045 -0.000091 13 H 0.584183 -0.002324 14 H -0.002324 0.573844 Mulliken atomic charges: 1 1 C -0.196318 2 C -0.171868 3 C -0.133554 4 C -0.200406 5 C -0.175081 6 C -0.128139 7 C 0.094833 8 C 0.093532 9 H 0.150352 10 H 0.134479 11 H 0.125872 12 H 0.128840 13 H 0.131643 14 H 0.145815 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.045966 2 C -0.037390 3 C -0.007682 4 C -0.071566 5 C -0.043438 6 C 0.017676 7 C 0.094833 8 C 0.093532 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.099270 2 C -0.081084 3 C 0.138886 4 C 0.104497 5 C -0.094393 6 C 0.146375 7 C -0.247819 8 C -0.253945 9 H 0.036138 10 H 0.030929 11 H 0.029145 12 H 0.018244 13 H 0.028714 14 H 0.045043 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135408 2 C -0.050155 3 C 0.168031 4 C 0.122741 5 C -0.065679 6 C 0.191418 7 C -0.247819 8 C -0.253945 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.2246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0527 Y= -0.3941 Z= 0.0000 Tot= 0.3976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6476 YY= -40.0189 ZZ= -49.4599 XY= -1.1498 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7279 YY= 3.3566 ZZ= -6.0844 XY= -1.1498 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4127 YYY= -2.1241 ZZZ= 0.0000 XYY= 0.0076 XXY= -1.2660 XXZ= 0.0006 XZZ= 0.0500 YZZ= -0.2219 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.5962 YYYY= -288.7406 ZZZZ= -51.3419 XXXY= -6.1442 XXXZ= -0.0009 YYYX= -0.3356 YYYZ= -0.0002 ZZZX= -0.0024 ZZZY= -0.0004 XXYY= -153.4618 XXZZ= -138.0885 YYZZ= -67.2565 XXYZ= -0.0001 YYXZ= -0.0007 ZZXY= -1.3035 N-N= 3.141542847069D+02 E-N=-1.342351043350D+03 KE= 3.053819334862D+02 Exact polarizability: 114.879 -10.972 82.048 0.001 0.000 27.061 Approx polarizability: 217.472 -45.757 147.330 0.001 0.000 42.335 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252442 -0.000588185 0.000004551 2 6 -0.000068006 0.000114353 -0.000005277 3 6 -0.000067488 -0.000061885 0.000003484 4 6 -0.000626633 -0.000730975 0.000000492 5 6 0.000075642 0.000738578 -0.000001065 6 6 0.000052897 -0.000350238 -0.000000433 7 6 0.000249554 0.000672682 -0.000001376 8 6 0.000000357 -0.000056527 -0.000000544 9 1 -0.000163639 0.000276247 -0.000000243 10 1 -0.000045602 -0.000114290 -0.000000505 11 1 0.000080688 -0.000032809 0.000000631 12 1 0.000087950 0.000066406 -0.000000134 13 1 0.000029028 -0.000149402 0.000000106 14 1 0.000142809 0.000216046 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738578 RMS 0.000257538 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1542847069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 314.1542847069 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) = -308.369444438 A.U. after 10 cycles Convg = 0.6026D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 132 NOA= 27 NOB= 27 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.10678841D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96149013D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 7.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 74.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20636 -10.20410 -10.19201 -10.18934 -10.18770 Alpha occ. eigenvalues -- -10.18586 -10.17899 -10.17742 -0.88037 -0.80836 Alpha occ. eigenvalues -- -0.72349 -0.68239 -0.64513 -0.56133 -0.54568 Alpha occ. eigenvalues -- -0.50517 -0.49859 -0.43635 -0.39989 -0.39561 Alpha occ. eigenvalues -- -0.38434 -0.37604 -0.35127 -0.33137 -0.29870 Alpha occ. eigenvalues -- -0.24245 -0.18843 Alpha virt. eigenvalues -- -0.09228 0.05033 0.10758 0.12150 0.12635 Alpha virt. eigenvalues -- 0.13164 0.15328 0.16031 0.16725 0.17183 Alpha virt. eigenvalues -- 0.18084 0.26027 0.26853 0.31393 0.31555 Alpha virt. eigenvalues -- 0.34846 0.40293 0.46325 0.51090 0.52991 Alpha virt. eigenvalues -- 0.55640 0.55858 0.56341 0.57027 0.57639 Alpha virt. eigenvalues -- 0.57870 0.61541 0.62995 0.64047 0.64983 Alpha virt. eigenvalues -- 0.65162 0.66866 0.70033 0.71625 0.75759 Alpha virt. eigenvalues -- 0.79762 0.81650 0.82013 0.84583 0.85273 Alpha virt. eigenvalues -- 0.88089 0.89141 0.89457 0.92878 0.94403 Alpha virt. eigenvalues -- 0.99296 1.00693 1.06887 1.12937 1.18705 Alpha virt. eigenvalues -- 1.24307 1.25719 1.30238 1.30694 1.32198 Alpha virt. eigenvalues -- 1.36234 1.42556 1.43695 1.47516 1.48508 Alpha virt. eigenvalues -- 1.50796 1.51120 1.53587 1.54268 1.71600 Alpha virt. eigenvalues -- 1.77881 1.81312 1.86233 1.89631 1.92303 Alpha virt. eigenvalues -- 1.98557 1.98997 2.02077 2.03684 2.12143 Alpha virt. eigenvalues -- 2.15039 2.20219 2.21302 2.23371 2.26204 Alpha virt. eigenvalues -- 2.27883 2.33436 2.35036 2.42830 2.46661 Alpha virt. eigenvalues -- 2.51104 2.60190 2.63272 2.63669 2.68744 Alpha virt. eigenvalues -- 2.74953 2.80761 2.82972 3.04980 3.05510 Alpha virt. eigenvalues -- 3.09083 3.25088 4.06373 4.07791 4.09969 Alpha virt. eigenvalues -- 4.15333 4.22840 4.43260 4.54471 4.67483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213071 0.392232 -0.099148 0.027587 0.007561 -0.101598 2 C 0.392232 4.997688 0.595986 0.007714 -0.000185 0.005786 3 C -0.099148 0.595986 5.053827 -0.099591 0.005864 0.017365 4 C 0.027587 0.007714 -0.099591 5.200173 0.391180 -0.099585 5 C 0.007561 -0.000185 0.005864 0.391180 4.994088 0.596390 6 C -0.101598 0.005786 0.017365 -0.099585 0.596390 5.070245 7 C -0.051636 -0.036221 0.377811 0.509363 -0.047338 -0.054327 8 C 0.506892 -0.048339 -0.054690 -0.052121 -0.036856 0.373914 9 H 0.346340 -0.048677 0.005593 -0.000238 -0.000130 -0.002838 10 H -0.041168 0.357268 -0.036235 -0.000230 0.000009 -0.000110 11 H 0.004411 -0.047982 0.364148 -0.003529 -0.000072 -0.000057 12 H -0.000215 -0.000127 -0.002612 0.350077 -0.046934 0.005373 13 H -0.000226 0.000009 -0.000112 -0.039067 0.357856 -0.038273 14 H -0.003699 -0.000073 -0.000066 0.004585 -0.049565 0.361267 7 8 9 10 11 12 1 C -0.051636 0.506892 0.346340 -0.041168 0.004411 -0.000215 2 C -0.036221 -0.048339 -0.048677 0.357268 -0.047982 -0.000127 3 C 0.377811 -0.054690 0.005593 -0.036235 0.364148 -0.002612 4 C 0.509363 -0.052121 -0.000238 -0.000230 -0.003529 0.350077 5 C -0.047338 -0.036856 -0.000130 0.000009 -0.000072 -0.046934 6 C -0.054327 0.373914 -0.002838 -0.000110 -0.000057 0.005373 7 C 4.825301 0.438867 0.006634 0.003455 -0.041115 -0.034796 8 C 0.438867 4.838077 -0.037726 0.004555 0.006032 0.006432 9 H 0.006634 -0.037726 0.602349 -0.001045 -0.000091 0.000004 10 H 0.003455 0.004555 -0.001045 0.584183 -0.002324 0.000000 11 H -0.041115 0.006032 -0.000091 -0.002324 0.573845 0.000916 12 H -0.034796 0.006432 0.000004 0.000000 0.000916 0.572625 13 H 0.004342 0.003616 0.000000 0.000000 0.000001 -0.001007 14 H 0.006129 -0.043486 0.000984 0.000001 0.000002 -0.000091 13 14 1 C -0.000226 -0.003699 2 C 0.000009 -0.000073 3 C -0.000112 -0.000066 4 C -0.039067 0.004585 5 C 0.357856 -0.049565 6 C -0.038273 0.361267 7 C 0.004342 0.006129 8 C 0.003616 -0.043486 9 H 0.000000 0.000984 10 H 0.000000 0.000001 11 H 0.000001 0.000002 12 H -0.001007 -0.000091 13 H 0.580831 -0.002449 14 H -0.002449 0.600589 Mulliken atomic charges: 1 1 C -0.200406 2 C -0.175081 3 C -0.128139 4 C -0.196318 5 C -0.171868 6 C -0.133554 7 C 0.093532 8 C 0.094833 9 H 0.128840 10 H 0.131643 11 H 0.145815 12 H 0.150352 13 H 0.134479 14 H 0.125872 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071566 2 C -0.043438 3 C 0.017676 4 C -0.045966 5 C -0.037390 6 C -0.007682 7 C 0.093532 8 C 0.094833 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.104497 2 C -0.094394 3 C 0.146375 4 C 0.099270 5 C -0.081084 6 C 0.138886 7 C -0.253944 8 C -0.247819 9 H 0.018244 10 H 0.028714 11 H 0.045043 12 H 0.036138 13 H 0.030929 14 H 0.029146 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.122741 2 C -0.065679 3 C 0.191418 4 C 0.135408 5 C -0.050155 6 C 0.168031 7 C -0.253944 8 C -0.247819 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.2246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0527 Y= 0.3941 Z= 0.0000 Tot= 0.3976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6476 YY= -40.0189 ZZ= -49.4599 XY= -1.1498 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7279 YY= 3.3566 ZZ= -6.0844 XY= -1.1498 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4126 YYY= 2.1241 ZZZ= 0.0000 XYY= -0.0076 XXY= 1.2660 XXZ= 0.0006 XZZ= -0.0500 YZZ= 0.2219 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.5962 YYYY= -288.7406 ZZZZ= -51.3419 XXXY= -6.1442 XXXZ= -0.0009 YYYX= -0.3356 YYYZ= -0.0002 ZZZX= -0.0025 ZZZY= -0.0004 XXYY= -153.4618 XXZZ= -138.0885 YYZZ= -67.2565 XXYZ= -0.0001 YYXZ= -0.0008 ZZXY= -1.3035 N-N= 3.141542847069D+02 E-N=-1.342351043353D+03 KE= 3.053819334874D+02 Exact polarizability: 114.879 -10.972 82.048 0.001 0.000 27.061 Approx polarizability: 217.472 -45.757 147.330 0.001 0.000 42.335 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000626697 0.000730837 0.000004535 2 6 -0.000076397 -0.000738582 -0.000005255 3 6 -0.000052725 0.000350324 0.000003526 4 6 -0.000252378 0.000588045 0.000000515 5 6 0.000067251 -0.000114357 -0.000001090 6 6 0.000067660 0.000061969 -0.000000410 7 6 -0.000000345 0.000056605 -0.000001390 8 6 -0.000249542 -0.000672606 -0.000000565 9 1 -0.000087931 -0.000066381 -0.000000216 10 1 -0.000028492 0.000149428 -0.000000528 11 1 -0.000142857 -0.000216116 0.000000608 12 1 0.000163658 -0.000276221 -0.000000145 13 1 0.000046138 0.000114316 0.000000111 14 1 -0.000080736 0.000032740 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738582 RMS 0.000257526 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1542847069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 314.1542847002 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) = -308.369346240 A.U. after 8 cycles Convg = 0.6169D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 132 NOA= 27 NOB= 27 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.10645098D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96161174D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 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 74.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20522 -10.20522 -10.19066 -10.19066 -10.18677 Alpha occ. eigenvalues -- -10.18677 -10.17837 -10.17802 -0.88035 -0.80835 Alpha occ. eigenvalues -- -0.72348 -0.68238 -0.64511 -0.56132 -0.54565 Alpha occ. eigenvalues -- -0.50518 -0.49855 -0.43635 -0.39985 -0.39563 Alpha occ. eigenvalues -- -0.38431 -0.37607 -0.35126 -0.33139 -0.29868 Alpha occ. eigenvalues -- -0.24246 -0.18843 Alpha virt. eigenvalues -- -0.09227 0.05033 0.10763 0.12200 0.12699 Alpha virt. eigenvalues -- 0.13159 0.15497 0.15805 0.16876 0.17042 Alpha virt. eigenvalues -- 0.18032 0.26040 0.26845 0.31409 0.31538 Alpha virt. eigenvalues -- 0.34845 0.40291 0.46326 0.51093 0.52993 Alpha virt. eigenvalues -- 0.55675 0.55825 0.56343 0.57038 0.57631 Alpha virt. eigenvalues -- 0.57865 0.61541 0.62995 0.64039 0.64959 Alpha virt. eigenvalues -- 0.65197 0.66866 0.70027 0.71629 0.75755 Alpha virt. eigenvalues -- 0.79782 0.81825 0.81832 0.84755 0.85105 Alpha virt. eigenvalues -- 0.88091 0.89190 0.89402 0.92880 0.94393 Alpha virt. eigenvalues -- 0.99299 1.00691 1.06887 1.12938 1.18705 Alpha virt. eigenvalues -- 1.24317 1.25721 1.30227 1.30699 1.32196 Alpha virt. eigenvalues -- 1.36235 1.42557 1.43696 1.47520 1.48505 Alpha virt. eigenvalues -- 1.50798 1.51120 1.53586 1.54268 1.71601 Alpha virt. eigenvalues -- 1.77882 1.81313 1.86233 1.89634 1.92305 Alpha virt. eigenvalues -- 1.98557 1.98997 2.02078 2.03685 2.12144 Alpha virt. eigenvalues -- 2.15040 2.20220 2.21303 2.23371 2.26206 Alpha virt. eigenvalues -- 2.27884 2.33437 2.35037 2.42832 2.46661 Alpha virt. eigenvalues -- 2.51104 2.60190 2.63274 2.63669 2.68745 Alpha virt. eigenvalues -- 2.74954 2.80761 2.82973 3.04984 3.05510 Alpha virt. eigenvalues -- 3.09082 3.25088 4.06378 4.07791 4.09968 Alpha virt. eigenvalues -- 4.15334 4.22840 4.43261 4.54472 4.67483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206563 0.391710 -0.099359 0.027585 0.007636 -0.100594 2 C 0.391710 4.995820 0.596241 0.007636 -0.000185 0.005826 3 C -0.099359 0.596241 5.061959 -0.100594 0.005826 0.017363 4 C 0.027585 0.007636 -0.100594 5.206564 0.391710 -0.099358 5 C 0.007636 -0.000185 0.005826 0.391710 4.995819 0.596241 6 C -0.100594 0.005826 0.017363 -0.099358 0.596241 5.061959 7 C -0.051899 -0.036537 0.375861 0.508143 -0.047830 -0.054523 8 C 0.508143 -0.047830 -0.054523 -0.051899 -0.036537 0.375861 9 H 0.348327 -0.047797 0.005482 -0.000226 -0.000128 -0.002722 10 H -0.040115 0.357560 -0.037257 -0.000228 0.000009 -0.000111 11 H 0.004498 -0.048764 0.362805 -0.003612 -0.000072 -0.000062 12 H -0.000226 -0.000128 -0.002722 0.348327 -0.047797 0.005482 13 H -0.000228 0.000009 -0.000111 -0.040115 0.357561 -0.037257 14 H -0.003612 -0.000072 -0.000062 0.004498 -0.048764 0.362804 7 8 9 10 11 12 1 C -0.051899 0.508143 0.348327 -0.040115 0.004498 -0.000226 2 C -0.036537 -0.047830 -0.047797 0.357560 -0.048764 -0.000128 3 C 0.375861 -0.054523 0.005482 -0.037257 0.362805 -0.002722 4 C 0.508143 -0.051899 -0.000226 -0.000228 -0.003612 0.348327 5 C -0.047830 -0.036537 -0.000128 0.000009 -0.000072 -0.047797 6 C -0.054523 0.375861 -0.002722 -0.000111 -0.000062 0.005482 7 C 4.831564 0.438949 0.006531 0.003536 -0.042282 -0.036229 8 C 0.438949 4.831563 -0.036229 0.004448 0.006079 0.006531 9 H 0.006531 -0.036229 0.587251 -0.001026 -0.000091 0.000004 10 H 0.003536 0.004448 -0.001026 0.582512 -0.002385 0.000000 11 H -0.042282 0.006079 -0.000091 -0.002385 0.587025 0.000950 12 H -0.036229 0.006531 0.000004 0.000000 0.000950 0.587251 13 H 0.004448 0.003536 0.000000 0.000000 0.000001 -0.001026 14 H 0.006079 -0.042282 0.000950 0.000001 0.000002 -0.000091 13 14 1 C -0.000228 -0.003612 2 C 0.000009 -0.000072 3 C -0.000111 -0.000062 4 C -0.040115 0.004498 5 C 0.357561 -0.048764 6 C -0.037257 0.362804 7 C 0.004448 0.006079 8 C 0.003536 -0.042282 9 H 0.000000 0.000950 10 H 0.000000 0.000001 11 H 0.000001 0.000002 12 H -0.001026 -0.000091 13 H 0.582512 -0.002385 14 H -0.002385 0.587024 Mulliken atomic charges: 1 1 C -0.198430 2 C -0.173489 3 C -0.130909 4 C -0.198430 5 C -0.173488 6 C -0.130909 7 C 0.094189 8 C 0.094189 9 H 0.139673 10 H 0.133056 11 H 0.135909 12 H 0.139674 13 H 0.133056 14 H 0.135909 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058756 2 C -0.040433 3 C 0.005000 4 C -0.058757 5 C -0.040433 6 C 0.005000 7 C 0.094189 8 C 0.094189 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101767 2 C -0.087697 3 C 0.142542 4 C 0.101767 5 C -0.087696 6 C 0.142541 7 C -0.250805 8 C -0.250805 9 H 0.027245 10 H 0.029811 11 H 0.037137 12 H 0.027245 13 H 0.029811 14 H 0.037137 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.129012 2 C -0.057885 3 C 0.179679 4 C 0.129012 5 C -0.057885 6 C 0.179678 7 C -0.250805 8 C -0.250805 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.2218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1299 Tot= 0.1299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6473 YY= -40.0155 ZZ= -49.4599 XY= -1.1501 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7270 YY= 3.3587 ZZ= -6.0857 XY= -1.1501 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1579 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3742 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1834 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.5943 YYYY= -288.7008 ZZZZ= -51.3420 XXXY= -6.1444 XXXZ= -0.0009 YYYX= -0.3375 YYYZ= -0.0002 ZZZX= -0.0024 ZZZY= -0.0004 XXYY= -153.4473 XXZZ= -138.0885 YYZZ= -67.2548 XXYZ= -0.0001 YYXZ= -0.0007 ZZXY= -1.3038 N-N= 3.141542847002D+02 E-N=-1.342351349824D+03 KE= 3.053819207892D+02 Exact polarizability: 114.873 -10.976 82.041 0.001 0.000 27.061 Approx polarizability: 217.457 -45.769 147.319 0.001 0.000 42.335 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435126 0.000065401 0.000135801 2 6 -0.000078588 -0.000300852 0.000330881 3 6 -0.000052736 0.000142471 0.000240066 4 6 -0.000435068 -0.000065544 0.000131762 5 6 0.000077798 0.000300855 0.000335069 6 6 0.000052909 -0.000142395 0.000236139 7 6 0.000117504 0.000368987 0.000020491 8 6 -0.000117459 -0.000368915 0.000021320 9 1 -0.000129628 0.000122076 -0.000225583 10 1 -0.000037033 0.000019006 -0.000258056 11 1 -0.000035139 -0.000138689 -0.000242328 12 1 0.000129644 -0.000122041 -0.000225493 13 1 0.000037579 -0.000018979 -0.000257430 14 1 0.000035091 0.000138617 -0.000242640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435126 RMS 0.000204608 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1542847069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 314.1542847136 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) = -308.369346294 A.U. after 8 cycles Convg = 0.5743D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 132 NOA= 27 NOB= 27 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.10645061D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96161144D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 74.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20522 -10.20522 -10.19066 -10.19066 -10.18677 Alpha occ. eigenvalues -- -10.18677 -10.17837 -10.17802 -0.88035 -0.80835 Alpha occ. eigenvalues -- -0.72348 -0.68238 -0.64511 -0.56132 -0.54565 Alpha occ. eigenvalues -- -0.50518 -0.49855 -0.43635 -0.39985 -0.39563 Alpha occ. eigenvalues -- -0.38431 -0.37607 -0.35126 -0.33139 -0.29868 Alpha occ. eigenvalues -- -0.24246 -0.18843 Alpha virt. eigenvalues -- -0.09227 0.05033 0.10763 0.12200 0.12699 Alpha virt. eigenvalues -- 0.13159 0.15497 0.15805 0.16876 0.17042 Alpha virt. eigenvalues -- 0.18032 0.26040 0.26845 0.31409 0.31538 Alpha virt. eigenvalues -- 0.34845 0.40291 0.46326 0.51093 0.52993 Alpha virt. eigenvalues -- 0.55675 0.55825 0.56343 0.57038 0.57631 Alpha virt. eigenvalues -- 0.57865 0.61541 0.62995 0.64039 0.64959 Alpha virt. eigenvalues -- 0.65197 0.66866 0.70027 0.71629 0.75755 Alpha virt. eigenvalues -- 0.79782 0.81825 0.81832 0.84755 0.85105 Alpha virt. eigenvalues -- 0.88091 0.89190 0.89402 0.92880 0.94393 Alpha virt. eigenvalues -- 0.99299 1.00691 1.06887 1.12938 1.18705 Alpha virt. eigenvalues -- 1.24317 1.25721 1.30227 1.30699 1.32196 Alpha virt. eigenvalues -- 1.36235 1.42557 1.43696 1.47520 1.48505 Alpha virt. eigenvalues -- 1.50798 1.51120 1.53586 1.54268 1.71601 Alpha virt. eigenvalues -- 1.77882 1.81313 1.86233 1.89634 1.92305 Alpha virt. eigenvalues -- 1.98557 1.98997 2.02078 2.03685 2.12144 Alpha virt. eigenvalues -- 2.15040 2.20220 2.21303 2.23371 2.26206 Alpha virt. eigenvalues -- 2.27884 2.33437 2.35037 2.42832 2.46661 Alpha virt. eigenvalues -- 2.51104 2.60190 2.63274 2.63669 2.68745 Alpha virt. eigenvalues -- 2.74954 2.80761 2.82973 3.04984 3.05510 Alpha virt. eigenvalues -- 3.09082 3.25088 4.06378 4.07791 4.09968 Alpha virt. eigenvalues -- 4.15334 4.22840 4.43261 4.54472 4.67483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206564 0.391710 -0.099358 0.027585 0.007636 -0.100594 2 C 0.391710 4.995817 0.596241 0.007636 -0.000185 0.005826 3 C -0.099358 0.596241 5.061960 -0.100594 0.005826 0.017363 4 C 0.027585 0.007636 -0.100594 5.206563 0.391710 -0.099358 5 C 0.007636 -0.000185 0.005826 0.391710 4.995818 0.596241 6 C -0.100594 0.005826 0.017363 -0.099358 0.596241 5.061959 7 C -0.051900 -0.036537 0.375861 0.508143 -0.047830 -0.054523 8 C 0.508143 -0.047830 -0.054523 -0.051899 -0.036537 0.375861 9 H 0.348327 -0.047797 0.005482 -0.000226 -0.000128 -0.002722 10 H -0.040115 0.357561 -0.037257 -0.000228 0.000009 -0.000111 11 H 0.004498 -0.048764 0.362804 -0.003612 -0.000072 -0.000062 12 H -0.000226 -0.000128 -0.002722 0.348327 -0.047797 0.005482 13 H -0.000228 0.000009 -0.000111 -0.040115 0.357561 -0.037257 14 H -0.003612 -0.000072 -0.000062 0.004498 -0.048764 0.362804 7 8 9 10 11 12 1 C -0.051900 0.508143 0.348327 -0.040115 0.004498 -0.000226 2 C -0.036537 -0.047830 -0.047797 0.357561 -0.048764 -0.000128 3 C 0.375861 -0.054523 0.005482 -0.037257 0.362804 -0.002722 4 C 0.508143 -0.051899 -0.000226 -0.000228 -0.003612 0.348327 5 C -0.047830 -0.036537 -0.000128 0.000009 -0.000072 -0.047797 6 C -0.054523 0.375861 -0.002722 -0.000111 -0.000062 0.005482 7 C 4.831564 0.438949 0.006531 0.003536 -0.042282 -0.036229 8 C 0.438949 4.831564 -0.036229 0.004448 0.006079 0.006531 9 H 0.006531 -0.036229 0.587250 -0.001026 -0.000091 0.000004 10 H 0.003536 0.004448 -0.001026 0.582511 -0.002385 0.000000 11 H -0.042282 0.006079 -0.000091 -0.002385 0.587025 0.000950 12 H -0.036229 0.006531 0.000004 0.000000 0.000950 0.587250 13 H 0.004448 0.003536 0.000000 0.000000 0.000001 -0.001026 14 H 0.006079 -0.042282 0.000950 0.000001 0.000002 -0.000091 13 14 1 C -0.000228 -0.003612 2 C 0.000009 -0.000072 3 C -0.000111 -0.000062 4 C -0.040115 0.004498 5 C 0.357561 -0.048764 6 C -0.037257 0.362804 7 C 0.004448 0.006079 8 C 0.003536 -0.042282 9 H 0.000000 0.000950 10 H 0.000000 0.000001 11 H 0.000001 0.000002 12 H -0.001026 -0.000091 13 H 0.582512 -0.002385 14 H -0.002385 0.587025 Mulliken atomic charges: 1 1 C -0.198431 2 C -0.173487 3 C -0.130910 4 C -0.198430 5 C -0.173488 6 C -0.130909 7 C 0.094189 8 C 0.094189 9 H 0.139674 10 H 0.133056 11 H 0.135909 12 H 0.139674 13 H 0.133056 14 H 0.135909 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058757 2 C -0.040431 3 C 0.004999 4 C -0.058756 5 C -0.040432 6 C 0.005000 7 C 0.094189 8 C 0.094189 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101766 2 C -0.087695 3 C 0.142540 4 C 0.101766 5 C -0.087695 6 C 0.142540 7 C -0.250805 8 C -0.250805 9 H 0.027245 10 H 0.029812 11 H 0.037137 12 H 0.027245 13 H 0.029811 14 H 0.037137 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.129012 2 C -0.057883 3 C 0.179677 4 C 0.129012 5 C -0.057884 6 C 0.179677 7 C -0.250805 8 C -0.250805 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.2218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1300 Tot= 0.1300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6472 YY= -40.0156 ZZ= -49.4599 XY= -1.1501 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7270 YY= 3.3587 ZZ= -6.0857 XY= -1.1501 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.1579 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3754 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1834 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.5938 YYYY= -288.7008 ZZZZ= -51.3420 XXXY= -6.1445 XXXZ= -0.0009 YYYX= -0.3376 YYYZ= -0.0002 ZZZX= -0.0024 ZZZY= -0.0004 XXYY= -153.4473 XXZZ= -138.0884 YYZZ= -67.2548 XXYZ= -0.0001 YYXZ= -0.0007 ZZXY= -1.3038 N-N= 3.141542847136D+02 E-N=-1.342351352291D+03 KE= 3.053819208428D+02 Exact polarizability: 114.873 -10.976 82.041 0.001 0.000 27.061 Approx polarizability: 217.457 -45.769 147.319 0.001 0.000 42.335 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435142 0.000065415 -0.000126716 2 6 -0.000078531 -0.000300853 -0.000341410 3 6 -0.000052693 0.000142439 -0.000233057 4 6 -0.000435082 -0.000065535 -0.000130755 5 6 0.000077791 0.000300839 -0.000337223 6 6 0.000052880 -0.000142366 -0.000236983 7 6 0.000117461 0.000369017 -0.000023256 8 6 -0.000117451 -0.000368944 -0.000022428 9 1 -0.000129635 0.000122074 0.000225123 10 1 -0.000037079 0.000019010 0.000257022 11 1 -0.000035138 -0.000138670 0.000243566 12 1 0.000129650 -0.000122049 0.000225214 13 1 0.000037596 -0.000018982 0.000257647 14 1 0.000035089 0.000138606 0.000243255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435142 RMS 0.000204799 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.2080457208D-03 Isotropic polarizability= 74.66 Bohr**3. 1 2 3 1 0.114878D+03 2 -0.109736D+02 0.820439D+02 3 0.574061D-03 -0.657193D-04 0.270609D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.5124440641D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 23 D= 5.0052310262D-03 Max difference in off-diagonal hyperpolarizabilities= 2.9297059036D-04 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.838300D-04 K= 2 block: 1 2 1 0.330959D-04 2 0.255509D-04 0.224908D-04 K= 3 block: 1 2 3 1 0.733588D-02 2 -0.809584D-03 -0.421506D-03 3 0.685173D-05 -0.204252D-05 -0.558780D-03 Full mass-weighted force constant matrix: Low frequencies --- -12.8114 -6.4762 -0.0008 -0.0006 -0.0003 8.5963 Low frequencies --- 165.5576 300.7117 447.4288 Diagonal vibrational polarizability: 2.1922021 1.1336328 9.3198393 Diagonal vibrational hyperpolarizability: 0.0000770 0.0000013 0.0114696 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 -- 165.5576 300.7117 447.4288 Red. masses -- 3.8421 2.8838 3.4684 Frc consts -- 0.0620 0.1536 0.4091 IR Inten -- 4.0530 1.0195 3.3318 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.7498 0.6418 0.7500 Depolar (U) -- 0.8570 0.7818 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.20 -0.13 0.01 0.00 2 6 0.00 0.00 0.18 0.00 0.00 -0.11 -0.01 -0.15 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.16 0.15 -0.03 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.20 -0.13 0.01 0.00 5 6 0.00 0.00 0.18 0.00 0.00 -0.11 -0.01 -0.15 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 -0.16 0.15 -0.03 0.00 7 6 0.00 0.00 -0.28 0.00 0.00 0.09 -0.01 0.22 0.00 8 6 0.00 0.00 -0.28 0.00 0.00 0.09 -0.01 0.22 0.00 9 1 0.00 0.00 0.44 0.00 0.00 0.38 -0.37 -0.06 0.00 10 1 0.00 0.00 0.40 0.00 0.00 -0.30 -0.03 -0.29 0.00 11 1 0.00 0.00 -0.13 0.00 0.00 -0.43 0.39 -0.13 0.00 12 1 0.00 0.00 0.44 0.00 0.00 0.38 -0.37 -0.06 0.00 13 1 0.00 0.00 0.40 0.00 0.00 -0.30 -0.03 -0.29 0.00 14 1 0.00 0.00 -0.13 0.00 0.00 -0.43 0.39 -0.13 0.00 4 5 6 A A A Frequencies -- 514.2506 551.8507 655.3728 Red. masses -- 2.6479 2.9562 6.3473 Frc consts -- 0.4126 0.5304 1.6063 IR Inten -- 6.1775 0.0000 0.0000 Raman Activ -- 0.0000 0.2983 36.9013 Depolar (P) -- 0.3792 0.7500 0.3000 Depolar (U) -- 0.5499 0.8571 0.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.16 0.18 0.16 0.00 2 6 0.00 0.00 0.16 0.00 0.00 -0.18 0.35 -0.02 0.00 3 6 0.00 0.00 -0.18 0.00 0.00 0.16 0.24 -0.07 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 -0.16 -0.18 -0.16 0.00 5 6 0.00 0.00 0.16 0.00 0.00 0.18 -0.35 0.02 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 -0.16 -0.24 0.07 0.00 7 6 0.00 0.00 0.12 0.00 0.00 0.05 0.00 -0.03 0.00 8 6 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.03 0.00 9 1 0.00 0.00 -0.49 0.00 0.00 0.39 0.20 0.16 0.00 10 1 0.00 0.00 0.28 0.00 0.00 -0.46 0.35 -0.10 0.00 11 1 0.00 0.00 -0.32 0.00 0.00 0.23 0.24 -0.06 0.00 12 1 0.00 0.00 -0.49 0.00 0.00 -0.39 -0.20 -0.16 0.00 13 1 0.00 0.00 0.28 0.00 0.00 0.46 -0.35 0.10 0.00 14 1 0.00 0.00 -0.32 0.00 0.00 -0.23 -0.24 0.06 0.00 7 8 9 A A A Frequencies -- 669.1481 711.0085 726.9637 Red. masses -- 1.6503 6.4470 1.2904 Frc consts -- 0.4354 1.9202 0.4018 IR Inten -- 0.0000 0.0000 74.3848 Raman Activ -- 4.8143 11.6217 0.0000 Depolar (P) -- 0.7500 0.4127 0.4791 Depolar (U) -- 0.8571 0.5843 0.6478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.22 0.14 0.00 0.00 0.00 -0.03 2 6 0.00 0.00 0.08 -0.07 0.10 0.00 0.00 0.00 0.07 3 6 0.00 0.00 0.00 0.24 0.26 0.00 0.00 0.00 0.08 4 6 0.00 0.00 -0.02 0.22 -0.14 0.00 0.00 0.00 -0.03 5 6 0.00 0.00 -0.08 0.07 -0.10 0.00 0.00 0.00 0.07 6 6 0.00 0.00 0.00 -0.24 -0.26 0.00 0.00 0.00 0.08 7 6 0.00 0.00 0.15 0.20 0.03 0.00 0.00 0.00 -0.03 8 6 0.00 0.00 -0.15 -0.20 -0.03 0.00 0.00 0.00 -0.03 9 1 0.00 0.00 -0.05 -0.14 0.16 0.00 0.00 0.00 -0.06 10 1 0.00 0.00 -0.42 -0.10 -0.26 0.00 0.00 0.00 -0.48 11 1 0.00 0.00 -0.54 0.27 0.25 0.00 0.00 0.00 -0.50 12 1 0.00 0.00 0.05 0.14 -0.16 0.00 0.00 0.00 -0.06 13 1 0.00 0.00 0.42 0.10 0.26 0.00 0.00 0.00 -0.48 14 1 0.00 0.00 0.54 -0.27 -0.25 0.00 0.00 0.00 -0.50 10 11 12 A A A Frequencies -- 795.9255 848.6690 852.3695 Red. masses -- 2.4826 6.1801 3.7739 Frc consts -- 0.9266 2.6225 1.6154 IR Inten -- 0.0000 9.3207 0.0000 Raman Activ -- 12.7493 0.0000 2.9954 Depolar (P) -- 0.7500 0.7344 0.3729 Depolar (U) -- 0.8571 0.8469 0.5432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.28 0.00 0.11 -0.22 0.00 2 6 0.00 0.00 -0.03 0.26 -0.01 0.00 -0.04 0.02 0.00 3 6 0.00 0.00 -0.12 -0.04 -0.24 0.00 0.12 0.11 0.00 4 6 0.00 0.00 -0.01 -0.04 0.28 0.00 -0.11 0.22 0.00 5 6 0.00 0.00 0.03 0.26 -0.01 0.00 0.04 -0.02 0.00 6 6 0.00 0.00 0.12 -0.04 -0.24 0.00 -0.12 -0.11 0.00 7 6 0.00 0.00 0.23 -0.16 -0.03 0.00 -0.06 0.19 0.00 8 6 0.00 0.00 -0.23 -0.16 -0.03 0.00 0.06 -0.19 0.00 9 1 0.00 0.00 0.37 -0.18 0.24 0.00 0.37 -0.15 0.00 10 1 0.00 0.00 0.43 0.26 -0.04 0.00 -0.02 0.11 0.00 11 1 0.00 0.00 0.33 -0.29 -0.14 0.00 0.45 -0.02 0.00 12 1 0.00 0.00 -0.37 -0.18 0.24 0.00 -0.37 0.15 0.00 13 1 0.00 0.00 -0.43 0.26 -0.04 0.00 0.02 -0.11 0.00 14 1 0.00 0.00 -0.33 -0.29 -0.14 0.00 -0.45 0.02 0.00 13 14 15 A A A Frequencies -- 877.0189 910.2489 920.1786 Red. masses -- 1.3302 1.3642 1.3268 Frc consts -- 0.6028 0.6659 0.6619 IR Inten -- 12.4755 0.0000 0.0000 Raman Activ -- 0.0000 4.5730 5.4124 Depolar (P) -- 0.3119 0.7500 0.7500 Depolar (U) -- 0.4755 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.09 2 6 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.02 3 6 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.07 4 6 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 0.09 5 6 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 0.02 6 6 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.07 7 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.02 8 6 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.02 9 1 0.00 0.00 0.46 0.00 0.00 0.40 0.00 0.00 0.53 10 1 0.00 0.00 0.37 0.00 0.00 -0.46 0.00 0.00 0.23 11 1 0.00 0.00 -0.37 0.00 0.00 0.34 0.00 0.00 -0.39 12 1 0.00 0.00 0.46 0.00 0.00 -0.40 0.00 0.00 -0.53 13 1 0.00 0.00 0.37 0.00 0.00 0.46 0.00 0.00 -0.23 14 1 0.00 0.00 -0.37 0.00 0.00 -0.34 0.00 0.00 0.39 16 17 18 A A A Frequencies -- 921.2668 950.4112 957.6430 Red. masses -- 1.5119 2.0605 2.2262 Frc consts -- 0.7561 1.0966 1.2029 IR Inten -- 5.8078 5.2462 0.0000 Raman Activ -- 0.0000 0.0000 9.4221 Depolar (P) -- 0.4624 0.7491 0.7063 Depolar (U) -- 0.6324 0.8565 0.8278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.07 0.14 0.00 -0.08 -0.13 0.00 2 6 0.00 0.00 -0.09 -0.12 -0.08 0.00 0.15 0.09 0.00 3 6 0.00 0.00 0.08 0.03 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.09 0.07 0.14 0.00 0.08 0.13 0.00 5 6 0.00 0.00 -0.09 -0.12 -0.08 0.00 -0.15 -0.09 0.00 6 6 0.00 0.00 0.08 0.03 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.04 -0.01 -0.04 0.00 0.02 0.00 0.00 8 6 0.00 0.00 -0.04 -0.01 -0.04 0.00 -0.02 0.00 0.00 9 1 0.00 0.00 -0.45 0.45 0.26 0.00 -0.42 -0.24 0.00 10 1 0.00 0.00 0.38 -0.16 -0.36 0.00 0.18 0.34 0.00 11 1 0.00 0.00 -0.36 0.15 -0.06 0.00 -0.22 0.11 0.00 12 1 0.00 0.00 -0.45 0.45 0.26 0.00 0.42 0.24 0.00 13 1 0.00 0.00 0.38 -0.16 -0.36 0.00 -0.18 -0.34 0.00 14 1 0.00 0.00 -0.36 0.15 -0.06 0.00 0.22 -0.11 0.00 19 20 21 A A A Frequencies -- 1058.0532 1120.9435 1134.6877 Red. masses -- 2.7102 1.1358 1.3975 Frc consts -- 1.7876 0.8409 1.0601 IR Inten -- 12.3218 0.0000 37.9232 Raman Activ -- 0.0000 33.0131 0.0000 Depolar (P) -- 0.7066 0.3970 0.7371 Depolar (U) -- 0.8280 0.5684 0.8487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.00 -0.01 0.05 0.00 0.04 -0.01 0.00 2 6 0.07 0.04 0.00 -0.03 0.02 0.00 0.01 -0.06 0.00 3 6 0.13 0.13 0.00 0.00 -0.04 0.00 -0.05 0.00 0.00 4 6 -0.10 -0.01 0.00 0.01 -0.05 0.00 0.04 -0.01 0.00 5 6 0.07 0.04 0.00 0.03 -0.02 0.00 0.01 -0.06 0.00 6 6 0.13 0.13 0.00 0.00 0.04 0.00 -0.05 0.00 0.00 7 6 -0.07 -0.14 0.00 0.00 -0.01 0.00 0.07 0.07 0.00 8 6 -0.07 -0.14 0.00 0.00 0.01 0.00 0.07 0.07 0.00 9 1 -0.07 0.00 0.00 -0.18 0.00 0.00 -0.05 -0.03 0.00 10 1 0.02 -0.57 0.00 0.00 0.45 0.00 -0.02 -0.34 0.00 11 1 -0.15 0.26 0.00 0.46 -0.23 0.00 -0.57 0.21 0.00 12 1 -0.07 0.00 0.00 0.18 0.00 0.00 -0.05 -0.03 0.00 13 1 0.02 -0.57 0.00 0.00 -0.45 0.00 -0.02 -0.34 0.00 14 1 -0.15 0.26 0.00 -0.46 0.23 0.00 -0.57 0.21 0.00 22 23 24 A A A Frequencies -- 1202.1331 1281.7826 1330.3135 Red. masses -- 1.6320 1.4815 2.4857 Frc consts -- 1.3896 1.4341 2.5919 IR Inten -- 0.0000 16.8030 0.0000 Raman Activ -- 12.6493 0.0000 12.7359 Depolar (P) -- 0.6307 0.7479 0.3111 Depolar (U) -- 0.7735 0.8558 0.4745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 -0.07 -0.08 0.00 -0.05 0.04 0.00 2 6 0.02 0.02 0.00 0.05 0.00 0.00 0.08 0.09 0.00 3 6 -0.01 -0.08 0.00 0.02 -0.02 0.00 -0.13 -0.05 0.00 4 6 0.07 0.01 0.00 -0.07 -0.08 0.00 0.05 -0.04 0.00 5 6 -0.02 -0.02 0.00 0.05 0.00 0.00 -0.08 -0.09 0.00 6 6 0.01 0.08 0.00 0.02 -0.02 0.00 0.13 0.05 0.00 7 6 0.10 0.07 0.00 -0.05 0.07 0.00 0.01 0.18 0.00 8 6 -0.10 -0.07 0.00 -0.05 0.07 0.00 -0.01 -0.18 0.00 9 1 0.56 0.18 0.00 0.66 0.14 0.00 -0.14 0.01 0.00 10 1 0.04 0.30 0.00 0.06 0.06 0.00 0.03 -0.53 0.00 11 1 -0.19 -0.02 0.00 -0.11 0.04 0.00 0.28 -0.22 0.00 12 1 -0.56 -0.18 0.00 0.66 0.14 0.00 0.14 -0.01 0.00 13 1 -0.04 -0.30 0.00 0.06 0.06 0.00 -0.03 0.53 0.00 14 1 0.19 0.02 0.00 -0.11 0.04 0.00 -0.28 0.22 0.00 25 26 27 A A A Frequencies -- 1357.2540 1397.3131 1556.9441 Red. masses -- 1.6244 2.4230 6.6182 Frc consts -- 1.7630 2.7873 9.4522 IR Inten -- 15.9690 0.0000 12.5176 Raman Activ -- 0.0000 17.7267 0.0000 Depolar (P) -- 0.7399 0.6482 0.4487 Depolar (U) -- 0.8505 0.7866 0.6194 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.06 0.10 0.00 -0.14 0.01 0.00 2 6 0.06 0.07 0.00 -0.03 -0.10 0.00 -0.15 0.30 0.00 3 6 -0.12 0.00 0.00 0.03 0.00 0.00 0.14 -0.26 0.00 4 6 0.02 -0.04 0.00 -0.06 -0.10 0.00 -0.14 0.01 0.00 5 6 0.06 0.07 0.00 0.03 0.10 0.00 -0.15 0.30 0.00 6 6 -0.12 0.00 0.00 -0.03 0.00 0.00 0.14 -0.26 0.00 7 6 0.01 0.03 0.00 0.01 0.20 0.00 0.19 -0.01 0.00 8 6 0.01 0.03 0.00 -0.01 -0.20 0.00 0.19 -0.01 0.00 9 1 0.04 -0.04 0.00 -0.43 -0.05 0.00 -0.02 0.06 0.00 10 1 0.01 -0.53 0.00 0.00 0.27 0.00 -0.25 -0.27 0.00 11 1 0.38 -0.21 0.00 -0.38 0.17 0.00 -0.29 -0.14 0.00 12 1 0.04 -0.04 0.00 0.43 0.05 0.00 -0.02 0.06 0.00 13 1 0.01 -0.53 0.00 0.00 -0.27 0.00 -0.25 -0.27 0.00 14 1 0.38 -0.21 0.00 0.38 -0.17 0.00 -0.29 -0.14 0.00 28 29 30 A A A Frequencies -- 1573.2447 1665.1922 1667.2517 Red. masses -- 5.9606 6.9014 6.7047 Frc consts -- 8.6922 11.2750 10.9807 IR Inten -- 0.0000 46.3604 0.0000 Raman Activ -- 172.9433 0.0000 77.0684 Depolar (P) -- 0.1844 0.3726 0.2291 Depolar (U) -- 0.3114 0.5429 0.3729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.29 -0.11 0.00 0.28 -0.07 0.00 2 6 -0.14 0.26 0.00 -0.07 0.13 0.00 -0.08 0.12 0.00 3 6 0.23 -0.25 0.00 0.15 -0.09 0.00 -0.02 -0.07 0.00 4 6 0.02 0.00 0.00 0.29 -0.11 0.00 -0.28 0.07 0.00 5 6 0.14 -0.26 0.00 -0.07 0.13 0.00 0.08 -0.12 0.00 6 6 -0.23 0.25 0.00 0.15 -0.09 0.00 0.02 0.07 0.00 7 6 -0.16 0.02 0.00 -0.33 0.11 0.00 0.38 -0.05 0.00 8 6 0.16 -0.02 0.00 -0.33 0.11 0.00 -0.38 0.05 0.00 9 1 -0.14 -0.02 0.00 -0.19 -0.30 0.00 -0.29 -0.29 0.00 10 1 -0.22 -0.22 0.00 -0.12 -0.21 0.00 -0.14 -0.21 0.00 11 1 -0.39 -0.04 0.00 -0.20 0.04 0.00 -0.02 -0.10 0.00 12 1 0.14 0.02 0.00 -0.19 -0.30 0.00 0.29 0.29 0.00 13 1 0.22 0.22 0.00 -0.12 -0.21 0.00 0.14 0.21 0.00 14 1 0.39 0.04 0.00 -0.20 0.04 0.00 0.02 0.10 0.00 31 32 33 A A A Frequencies -- 3218.3017 3218.9845 3232.0575 Red. masses -- 1.0922 1.0929 1.0886 Frc consts -- 6.6651 6.6723 6.7002 IR Inten -- 0.0000 17.7312 0.0001 Raman Activ -- 216.6740 0.0001 197.2338 Depolar (P) -- 0.4983 0.4097 0.5431 Depolar (U) -- 0.6652 0.5813 0.7039 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.02 -0.05 0.00 -0.01 0.02 0.00 2 6 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.00 4 6 -0.02 0.05 0.00 0.02 -0.05 0.00 0.01 -0.02 0.00 5 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.19 0.61 0.00 -0.19 0.62 0.00 0.08 -0.27 0.00 10 1 0.27 -0.03 0.00 0.27 -0.03 0.00 0.49 -0.04 0.00 11 1 -0.04 -0.10 0.00 -0.04 -0.09 0.00 -0.16 -0.39 0.00 12 1 0.19 -0.61 0.00 -0.19 0.61 0.00 -0.08 0.27 0.00 13 1 -0.28 0.03 0.00 0.27 -0.03 0.00 -0.49 0.04 0.00 14 1 0.04 0.10 0.00 -0.04 -0.09 0.00 0.16 0.39 0.00 34 35 36 A A A Frequencies -- 3233.0688 3253.3281 3253.7361 Red. masses -- 1.0892 1.1037 1.1029 Frc consts -- 6.7079 6.8829 6.8795 IR Inten -- 21.0821 34.1348 0.0002 Raman Activ -- 0.0005 0.0019 374.2758 Depolar (P) -- 0.6098 0.1359 0.1341 Depolar (U) -- 0.7576 0.2392 0.2365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.04 0.00 0.00 -0.04 0.01 0.00 -0.04 0.01 0.00 3 6 0.01 0.03 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.00 4 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 -0.04 0.00 0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 6 6 0.01 0.03 0.00 -0.02 -0.05 0.00 0.02 0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.26 0.00 0.02 -0.08 0.00 0.02 -0.09 0.00 10 1 0.50 -0.04 0.00 0.41 -0.04 0.00 0.42 -0.04 0.00 11 1 -0.16 -0.38 0.00 0.21 0.52 0.00 0.20 0.51 0.00 12 1 0.08 -0.26 0.00 0.02 -0.08 0.00 -0.02 0.09 0.00 13 1 0.50 -0.04 0.00 0.41 -0.04 0.00 -0.42 0.04 0.00 14 1 -0.15 -0.38 0.00 0.21 0.53 0.00 -0.20 -0.51 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 102.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 345.31353 835.515781180.82931 X 1.00000 -0.00100 -0.00001 Y 0.00100 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25083 0.10367 0.07335 Rotational constants (GHZ): 5.22638 2.16003 1.52837 Zero-point vibrational energy 290277.5 (Joules/Mol) 69.37800 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.20 432.66 643.75 739.89 793.99 (Kelvin) 942.93 962.75 1022.98 1045.94 1145.16 1221.04 1226.37 1261.83 1309.64 1323.93 1325.50 1367.43 1377.83 1522.30 1612.79 1632.56 1729.60 1844.20 1914.02 1952.78 2010.42 2240.09 2263.55 2395.84 2398.80 4630.41 4631.40 4650.20 4651.66 4680.81 4681.39 Zero-point correction= 0.110561 (Hartree/Particle) Thermal correction to Energy= 0.116216 Thermal correction to Enthalpy= 0.117160 Thermal correction to Gibbs Free Energy= 0.081091 Sum of electronic and zero-point Energies= -308.258737 Sum of electronic and thermal Energies= -308.253082 Sum of electronic and thermal Enthalpies= -308.252138 Sum of electronic and thermal Free Energies= -308.288207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.926 23.014 75.914 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.778 Rotational 0.889 2.981 27.324 Vibrational 71.149 17.053 8.812 Vibration 1 0.624 1.885 2.485 Vibration 2 0.693 1.672 1.413 Vibration 3 0.807 1.367 0.804 Vibration 4 0.869 1.218 0.623 Vibration 5 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.502332D-37 -37.299009 -85.884143 Total V=0 0.359216D+14 13.555356 31.212360 Vib (Bot) 0.593351D-50 -50.226689 -115.651224 Vib (Bot) 1 0.121900D+01 0.086003 0.198030 Vib (Bot) 2 0.632169D+00 -0.199167 -0.458599 Vib (Bot) 3 0.384071D+00 -0.415588 -0.956927 Vib (Bot) 4 0.315533D+00 -0.500955 -1.153491 Vib (Bot) 5 0.283870D+00 -0.546881 -1.259240 Vib (V=0) 0.424303D+01 0.627677 1.445279 Vib (V=0) 1 0.181756D+01 0.259488 0.597494 Vib (V=0) 2 0.130600D+01 0.115943 0.266970 Vib (V=0) 3 0.113048D+01 0.053265 0.122646 Vib (V=0) 4 0.109124D+01 0.037919 0.087312 Vib (V=0) 5 0.107496D+01 0.031393 0.072286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405187D+08 7.607655 17.517273 Rotational 0.208941D+06 5.320024 12.249808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321799 -0.000299395 0.000004543 2 6 -0.000284365 -0.000125278 -0.000005267 3 6 0.000078105 0.000129488 0.000003506 4 6 -0.000321852 0.000299299 0.000000504 5 6 0.000283859 0.000125915 -0.000001078 6 6 -0.000077954 -0.000129636 -0.000000422 7 6 0.000361954 0.000137866 -0.000001382 8 6 -0.000361849 -0.000137908 -0.000000554 9 1 0.000015549 0.000178032 -0.000000230 10 1 -0.000008628 0.000041407 -0.000000517 11 1 -0.000131225 -0.000058849 0.000000619 12 1 -0.000015506 -0.000178002 -0.000000140 13 1 0.000008974 -0.000041789 0.000000109 14 1 0.000131141 0.000058849 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361954 RMS 0.000156901 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000322( 1) -0.000299( 15) 0.000005( 29) 2 C -0.000284( 2) -0.000125( 16) -0.000005( 30) 3 C 0.000078( 3) 0.000129( 17) 0.000004( 31) 4 C -0.000322( 4) 0.000299( 18) 0.000001( 32) 5 C 0.000284( 5) 0.000126( 19) -0.000001( 33) 6 C -0.000078( 6) -0.000130( 20) 0.000000( 34) 7 C 0.000362( 7) 0.000138( 21) -0.000001( 35) 8 C -0.000362( 8) -0.000138( 22) -0.000001( 36) 9 H 0.000016( 9) 0.000178( 23) 0.000000( 37) 10 H -0.000009( 10) 0.000041( 24) -0.000001( 38) 11 H -0.000131( 11) -0.000059( 25) 0.000001( 39) 12 H -0.000016( 12) -0.000178( 26) 0.000000( 40) 13 H 0.000009( 13) -0.000042( 27) 0.000000( 41) 14 H 0.000131( 14) 0.000059( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000361954 RMS 0.000156901 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 --- 0.00393 0.00884 0.02072 0.02100 0.02235 Eigenvalues --- 0.04005 0.04185 0.04677 0.04791 0.05699 Eigenvalues --- 0.07901 0.08072 0.08883 0.11540 0.12706 Eigenvalues --- 0.15291 0.16613 0.19429 0.20900 0.22694 Eigenvalues --- 0.27280 0.27359 0.29155 0.34254 0.46427 Eigenvalues --- 0.59868 0.66955 0.68692 0.77924 0.91789 Eigenvalues --- 0.96404 0.99856 1.28063 1.33884 1.36948 Eigenvalues --- 1.39257 Angle between quadratic step and forces= 43.19 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000007 0.000008 0.000000 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.36794 0.00032 0.00000 0.00070 0.00075 -0.36719 Y1 -3.24513 -0.00030 0.00000 -0.00044 -0.00045 -3.24558 Z1 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 X2 2.46126 -0.00028 0.00000 -0.00039 -0.00034 2.46092 Y2 -3.28612 -0.00013 0.00000 -0.00010 -0.00006 -3.28618 Z2 0.00010 -0.00001 0.00000 -0.00006 -0.00005 0.00004 X3 3.34718 0.00008 0.00000 -0.00023 -0.00022 3.34696 Y3 -0.88277 0.00013 0.00000 0.00013 0.00018 -0.88259 Z3 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00004 X4 0.36794 -0.00032 0.00000 -0.00070 -0.00075 0.36719 Y4 3.24513 0.00030 0.00000 0.00044 0.00045 3.24558 Z4 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 X5 -2.46126 0.00028 0.00000 0.00039 0.00034 -2.46092 Y5 3.28612 0.00013 0.00000 0.00010 0.00006 3.28618 Z5 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00002 X6 -3.34718 -0.00008 0.00000 0.00023 0.00022 -3.34696 Y6 0.88277 -0.00013 0.00000 -0.00013 -0.00018 0.88259 Z6 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 X7 1.12482 0.00036 0.00000 0.00023 0.00022 1.12504 Y7 0.79839 0.00014 0.00000 0.00043 0.00045 0.79884 Z7 -0.00004 0.00000 0.00000 0.00005 0.00006 0.00002 X8 -1.12482 -0.00036 0.00000 -0.00023 -0.00022 -1.12504 Y8 -0.79839 -0.00014 0.00000 -0.00043 -0.00045 -0.79884 Z8 -0.00005 0.00000 0.00000 0.00005 0.00006 0.00001 X9 -1.53729 0.00002 0.00000 -0.00023 -0.00016 -1.53745 Y9 -4.93107 0.00018 0.00000 0.00070 0.00068 -4.93039 Z9 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 X10 3.58025 -0.00001 0.00000 0.00023 0.00031 3.58056 Y10 -5.00175 0.00004 0.00000 0.00044 0.00049 -5.00126 Z10 0.00018 0.00000 0.00000 -0.00013 -0.00012 0.00006 X11 5.30913 -0.00013 0.00000 -0.00037 -0.00036 5.30876 Y11 -0.29822 -0.00006 0.00000 -0.00073 -0.00064 -0.29886 Z11 -0.00002 0.00000 0.00000 0.00006 0.00007 0.00005 X12 1.53729 -0.00002 0.00000 0.00023 0.00016 1.53745 Y12 4.93107 -0.00018 0.00000 -0.00070 -0.00068 4.93039 Z12 0.00004 0.00000 0.00000 -0.00005 -0.00004 0.00000 X13 -3.58025 0.00001 0.00000 -0.00023 -0.00031 -3.58056 Y13 5.00175 -0.00004 0.00000 -0.00044 -0.00049 5.00126 Z13 0.00004 0.00000 0.00000 -0.00008 -0.00007 -0.00003 X14 -5.30913 0.00013 0.00000 0.00037 0.00036 -5.30876 Y14 0.29822 0.00006 0.00000 0.00072 0.00064 0.29886 Z14 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-8.449865D-07 Optimization completed. -- Stationary point found. 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TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 54 minutes 44.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 04:04:56 2010.