Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Nov-2016 ****************************************** %chk=H:\Y3_CompLabs\Redo Exercise 2\cyclohexadiene_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.19525 -0.73144 -0.24007 C -1.1953 0.73136 0.24008 C 0.11361 1.42502 -0.06436 C 1.26017 0.72621 -0.10422 C 1.26022 -0.72613 0.10422 C 0.1137 -1.42501 0.06436 H -2.03713 -1.27227 0.20798 H -2.03722 1.27213 -0.20799 H 0.11557 2.50619 -0.18499 H 2.21086 1.22721 -0.27278 H 2.21094 -1.22707 0.27278 H 0.11573 -2.50619 0.18499 H -1.36081 -0.76181 -1.33082 H -1.36087 0.76173 1.33082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5396 estimate D2E/DX2 ! ! R2 R(1,6) 1.5123 estimate D2E/DX2 ! ! R3 R(1,7) 1.0964 estimate D2E/DX2 ! ! R4 R(1,13) 1.1037 estimate D2E/DX2 ! ! R5 R(2,3) 1.5123 estimate D2E/DX2 ! ! R6 R(2,8) 1.0964 estimate D2E/DX2 ! ! R7 R(2,14) 1.1037 estimate D2E/DX2 ! ! R8 R(3,4) 1.3433 estimate D2E/DX2 ! ! R9 R(3,9) 1.0879 estimate D2E/DX2 ! ! R10 R(4,5) 1.4672 estimate D2E/DX2 ! ! R11 R(4,10) 1.0878 estimate D2E/DX2 ! ! R12 R(5,6) 1.3433 estimate D2E/DX2 ! ! R13 R(5,11) 1.0878 estimate D2E/DX2 ! ! R14 R(6,12) 1.0879 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.9003 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.9507 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.5341 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.8626 estimate D2E/DX2 ! ! A5 A(6,1,13) 108.4313 estimate D2E/DX2 ! ! A6 A(7,1,13) 105.9692 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.9002 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.9505 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.5345 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.8626 estimate D2E/DX2 ! ! A11 A(3,2,14) 108.4313 estimate D2E/DX2 ! ! A12 A(8,2,14) 105.9692 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.404 estimate D2E/DX2 ! ! A14 A(2,3,9) 118.6675 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.8087 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.7134 estimate D2E/DX2 ! ! A17 A(3,4,10) 120.7284 estimate D2E/DX2 ! ! A18 A(5,4,10) 118.548 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.7132 estimate D2E/DX2 ! ! A20 A(4,5,11) 118.5481 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.7284 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.4039 estimate D2E/DX2 ! ! A23 A(1,6,12) 118.6675 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.8086 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 42.2378 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 165.8973 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -78.0404 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 165.8975 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -70.443 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 45.6193 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -78.0402 estimate D2E/DX2 ! ! D8 D(13,1,2,8) 45.6193 estimate D2E/DX2 ! ! D9 D(13,1,2,14) 161.6816 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -30.1022 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 153.8466 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -153.2474 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 30.7013 estimate D2E/DX2 ! ! D14 D(13,1,6,5) 90.8173 estimate D2E/DX2 ! ! D15 D(13,1,6,12) -85.2339 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -30.102 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 153.8466 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -153.247 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 30.7017 estimate D2E/DX2 ! ! D20 D(14,2,3,4) 90.8178 estimate D2E/DX2 ! ! D21 D(14,2,3,9) -85.2336 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 1.9371 estimate D2E/DX2 ! ! D23 D(2,3,4,10) -176.8842 estimate D2E/DX2 ! ! D24 D(9,3,4,5) 177.9031 estimate D2E/DX2 ! ! D25 D(9,3,4,10) -0.9182 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 13.7996 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -167.3536 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -167.3538 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 11.4929 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 1.9372 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 177.9031 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -176.8843 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.9184 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195248 -0.731436 -0.240074 2 6 0 -1.195297 0.731358 0.240075 3 6 0 0.113608 1.425018 -0.064359 4 6 0 1.260171 0.726209 -0.104223 5 6 0 1.260220 -0.726127 0.104222 6 6 0 0.113702 -1.425011 0.064360 7 1 0 -2.037133 -1.272265 0.207981 8 1 0 -2.037217 1.272129 -0.207986 9 1 0 0.115565 2.506193 -0.184987 10 1 0 2.210859 1.227212 -0.272776 11 1 0 2.210940 -1.227067 0.272776 12 1 0 0.115730 -2.506186 0.184988 13 1 0 -1.360811 -0.761814 -1.330820 14 1 0 -1.360866 0.761731 1.330819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539581 0.000000 3 C 2.528690 1.512308 0.000000 4 C 2.858718 2.479494 1.343328 0.000000 5 C 2.479494 2.858720 2.443474 1.467218 0.000000 6 C 1.512308 2.528692 2.852934 2.443473 1.343328 7 H 1.096367 2.173528 3.460519 3.868279 3.343885 8 H 2.173526 1.096367 2.161030 3.343884 3.868280 9 H 3.493352 2.247015 1.087885 2.117779 3.441187 10 H 3.929241 3.480055 2.116844 1.087760 2.204853 11 H 3.480055 3.929243 3.397943 2.204853 1.087759 12 H 2.247015 3.493353 3.939104 3.441187 2.117780 13 H 1.103658 2.173630 2.925760 3.253967 2.988381 14 H 2.173633 1.103657 2.135543 2.988385 3.253975 6 7 8 9 10 6 C 0.000000 7 H 2.161030 0.000000 8 H 3.460519 2.578172 0.000000 9 H 3.939104 4.366380 2.481514 0.000000 10 H 3.397943 4.952166 4.248807 2.456371 0.000000 11 H 2.116843 4.248808 4.952166 4.305505 2.514182 12 H 1.087885 2.481513 4.366380 5.026015 4.305505 13 H 2.135544 1.756667 2.419753 3.764637 4.222855 14 H 2.925767 2.419761 1.756667 2.742383 3.942767 11 12 13 14 11 H 0.000000 12 H 2.456371 0.000000 13 H 3.942764 2.742386 0.000000 14 H 4.222863 3.764644 3.066841 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] 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 1.195249 -0.731434 0.240074 2 6 0 1.195296 0.731360 -0.240075 3 6 0 -0.113610 1.425018 0.064359 4 6 0 -1.260172 0.726207 0.104223 5 6 0 -1.260219 -0.726129 -0.104222 6 6 0 -0.113700 -1.425011 -0.064360 7 1 0 2.037135 -1.272262 -0.207981 8 1 0 2.037215 1.272132 0.207986 9 1 0 -0.115569 2.506193 0.184987 10 1 0 -2.210861 1.227209 0.272776 11 1 0 -2.210938 -1.227070 -0.272776 12 1 0 -0.115726 -2.506186 -0.184988 13 1 0 1.360812 -0.761812 1.330820 14 1 0 1.360865 0.761733 -1.330819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0549419 5.0410481 2.6740845 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258693639160 -1.382210201044 0.453674154575 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 2.258693639160 -1.382210201044 0.453674154575 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 2.258693639160 -1.382210201044 0.453674154575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258693639160 -1.382210201044 0.453674154575 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.258781977091 1.382069847924 -0.453675958404 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 2.258781977091 1.382069847924 -0.453675958404 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 2.258781977091 1.382069847924 -0.453675958404 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.258781977091 1.382069847924 -0.453675958404 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214692026331 2.692893466629 0.121620927135 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 -0.214692026331 2.692893466629 0.121620927135 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 -0.214692026331 2.692893466629 0.121620927135 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214692026331 2.692893466629 0.121620927135 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.381380055978 1.372332499433 0.196952969696 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 -2.381380055978 1.372332499433 0.196952969696 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 -2.381380055978 1.372332499433 0.196952969696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.381380055978 1.372332499433 0.196952969696 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.381468424355 -1.372184793637 -0.196950994073 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 -2.381468424355 -1.372184793637 -0.196950994073 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 -2.381468424355 -1.372184793637 -0.196950994073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.381468424355 -1.372184793637 -0.196950994073 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214861363265 -2.692880814420 -0.121622730964 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 -0.214861363265 -2.692880814420 -0.121622730964 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 -0.214861363265 -2.692880814420 -0.121622730964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214861363265 -2.692880814420 -0.121622730964 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 3.849627299064 -2.404226444775 -0.393027087895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 3.849627299064 -2.404226444775 -0.393027087895 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.849778628535 2.403981389621 0.393036622423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.849778628535 2.403981389621 0.393036622423 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218393368011 4.736018112652 0.349574811092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218393368011 4.736018112652 0.349574811092 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.177921472372 2.319088193437 0.515471978572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.177921472372 2.319088193437 0.515471978572 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.178067395018 -2.318826970486 -0.515471892676 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.178067395018 -2.318826970486 -0.515471892676 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218690580225 -4.736005472044 -0.349576614922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218690580225 -4.736005472044 -0.349576614922 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.571562455338 -1.439615819503 2.514885375115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.571562455338 -1.439615819503 2.514885375115 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.571661954761 1.439466981781 -2.514883399492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.571661954761 1.439466981781 -2.514883399492 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5617305001 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418911864 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0102 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73432 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43742 -0.41426 Alpha occ. eigenvalues -- -0.40956 -0.38584 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14122 Alpha virt. eigenvalues -- 0.15344 0.16855 0.17390 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23455 0.25636 0.26987 0.34213 0.40885 Alpha virt. eigenvalues -- 0.48234 0.48783 0.53099 0.55218 0.58231 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64832 0.66197 0.72457 0.73461 0.76569 Alpha virt. eigenvalues -- 0.83397 0.85020 0.85166 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90949 0.91247 0.94336 0.95276 0.96497 Alpha virt. eigenvalues -- 1.06330 1.06650 1.08650 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34535 1.38598 1.41099 1.50859 1.51744 Alpha virt. eigenvalues -- 1.57893 1.59856 1.70357 1.72760 1.85289 Alpha virt. eigenvalues -- 1.86099 1.90214 1.93350 1.94365 2.00715 Alpha virt. eigenvalues -- 2.03640 2.05494 2.18147 2.18774 2.22651 Alpha virt. eigenvalues -- 2.23830 2.32793 2.38339 2.38947 2.52026 Alpha virt. eigenvalues -- 2.53029 2.55996 2.60912 2.67934 2.69186 Alpha virt. eigenvalues -- 2.74448 2.94593 3.17484 4.09922 4.16095 Alpha virt. eigenvalues -- 4.17207 4.37333 4.38661 4.60238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17875 1 1 C 1S 0.70179 -0.70178 -0.02293 0.02483 0.00257 2 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 3 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 4 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 5 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 6 3S -0.01091 0.01836 0.00282 -0.00301 -0.00067 7 3PX 0.00104 -0.00116 -0.00164 0.00115 0.00021 8 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 9 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 10 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 11 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 12 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 13 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 14 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 15 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 16 2 C 1S 0.70168 0.70190 -0.02268 -0.02505 0.00257 17 2S 0.03530 0.03572 -0.00136 -0.00125 0.00008 18 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 19 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 20 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 21 3S -0.01091 -0.01836 0.00279 0.00303 -0.00067 22 3PX 0.00104 0.00116 -0.00163 -0.00117 0.00021 23 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 24 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 25 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 26 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 27 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 28 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 29 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 30 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 31 3 C 1S 0.02271 0.02481 0.68891 0.69753 -0.11412 32 2S 0.00084 0.00113 0.03427 0.03470 -0.00615 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 35 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 36 3S 0.00313 0.00423 -0.01044 -0.01077 0.00524 37 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 38 3PY -0.00130 -0.00170 0.00187 0.00163 -0.00154 39 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 40 4XX -0.00050 -0.00047 -0.00635 -0.00650 0.00087 41 4YY -0.00030 -0.00034 -0.00643 -0.00651 0.00094 42 4ZZ -0.00041 -0.00031 -0.00661 -0.00668 0.00096 43 4XY 0.00007 0.00012 0.00011 0.00009 -0.00001 44 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 45 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 46 4 C 1S 0.00112 0.00184 0.11326 0.10208 0.69267 47 2S -0.00011 0.00020 0.00514 0.00473 0.03442 48 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 49 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 50 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 51 3S 0.00037 -0.00226 0.00252 0.00300 -0.00823 52 3PX 0.00016 -0.00100 0.00164 0.00203 -0.00131 53 3PY 0.00034 0.00138 0.00028 0.00034 -0.00074 54 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 55 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00128 -0.00114 -0.00680 57 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 58 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 59 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 60 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 61 5 C 1S 0.00112 -0.00184 0.11425 -0.10096 0.69256 62 2S -0.00011 -0.00020 0.00518 -0.00468 0.03442 63 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 64 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 65 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 66 3S 0.00037 0.00226 0.00255 -0.00298 -0.00822 67 3PX 0.00016 0.00100 0.00166 -0.00202 -0.00130 68 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 69 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 70 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 71 4YY 0.00001 0.00000 -0.00130 0.00113 -0.00680 72 4ZZ -0.00011 -0.00004 -0.00124 0.00106 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 75 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 76 6 C 1S 0.02272 -0.02481 0.69571 -0.69075 -0.11410 77 2S 0.00084 -0.00113 0.03461 -0.03437 -0.00615 78 2PX -0.00013 0.00007 0.00008 -0.00010 0.00020 79 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 80 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 81 3S 0.00313 -0.00423 -0.01055 0.01067 0.00523 82 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 83 3PY 0.00130 -0.00170 -0.00189 0.00161 0.00154 84 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 85 4XX -0.00050 0.00047 -0.00641 0.00644 0.00087 86 4YY -0.00030 0.00034 -0.00649 0.00645 0.00094 87 4ZZ -0.00041 0.00031 -0.00668 0.00662 0.00096 88 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 89 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 90 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 91 7 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 92 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 93 8 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 94 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00110 0.00008 97 10 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 98 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 99 11 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73432 -0.61257 1 1 C 1S 0.00186 -0.08895 -0.11096 0.06272 -0.10246 2 2S 0.00027 0.16568 0.21506 -0.12106 0.20647 3 2PX 0.00004 -0.03693 0.02490 0.04251 0.01910 4 2PY 0.00000 0.01988 0.04047 0.06395 -0.09801 5 2PZ -0.00001 -0.01383 -0.01053 0.00032 0.04017 6 3S -0.00313 0.13095 0.18363 -0.10490 0.20508 7 3PX 0.00096 -0.00843 0.01144 0.00690 0.00975 8 3PY -0.00038 0.00475 0.00567 0.01380 -0.03514 9 3PZ 0.00051 0.00131 -0.00141 -0.00217 0.01682 10 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 11 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 12 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 13 4XY 0.00000 0.00029 -0.00218 -0.00385 -0.00312 14 4XZ -0.00002 0.00126 -0.00145 -0.00135 -0.00163 15 4YZ 0.00004 -0.00109 -0.00195 -0.00305 0.00533 16 2 C 1S -0.00186 -0.08895 -0.11097 -0.06271 0.10246 17 2S -0.00027 0.16568 0.21508 0.12103 -0.20647 18 2PX -0.00004 -0.03693 0.02489 -0.04251 -0.01910 19 2PY 0.00000 -0.01988 -0.04046 0.06396 -0.09801 20 2PZ -0.00001 0.01383 0.01053 0.00032 0.04017 21 3S 0.00313 0.13095 0.18365 0.10487 -0.20508 22 3PX -0.00096 -0.00843 0.01144 -0.00690 -0.00975 23 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 24 3PZ 0.00051 -0.00131 0.00140 -0.00217 0.01682 25 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 26 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 27 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 28 4XY 0.00000 -0.00029 0.00218 -0.00385 -0.00312 29 4XZ -0.00002 -0.00126 0.00145 -0.00135 -0.00163 30 4YZ -0.00004 -0.00109 -0.00195 0.00305 -0.00533 31 3 C 1S 0.10187 -0.09271 0.01519 -0.12679 -0.01448 32 2S 0.00550 0.17662 -0.02993 0.24689 0.02806 33 2PX -0.00015 -0.01120 0.10978 -0.02209 -0.16966 34 2PY -0.00014 -0.05461 0.01062 -0.02039 -0.00571 35 2PZ 0.00001 -0.00629 -0.01062 -0.00578 0.03168 36 3S -0.00799 0.11312 -0.02379 0.19780 0.04086 37 3PX 0.00095 0.00119 0.01981 0.00002 -0.04194 38 3PY 0.00296 -0.00356 0.00226 0.00033 -0.00748 39 3PZ 0.00020 -0.00043 -0.00185 -0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 0.00024 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 43 4XY 0.00005 0.00075 -0.00968 0.00131 0.00816 44 4XZ -0.00003 -0.00183 -0.00154 -0.00233 0.00231 45 4YZ 0.00001 0.00157 0.00077 0.00205 -0.00182 46 4 C 1S -0.69471 -0.09471 0.10588 -0.07317 -0.07803 47 2S -0.03505 0.18077 -0.20689 0.14548 0.15888 48 2PX -0.00018 0.05350 0.00091 0.06343 0.00987 49 2PY 0.00030 -0.02014 0.03760 0.08559 0.09618 50 2PZ 0.00005 -0.00799 0.00639 0.00081 0.01616 51 3S 0.01717 0.11808 -0.15157 0.09250 0.11539 52 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02714 53 3PY -0.00300 -0.00393 0.00713 0.02164 0.03018 54 3PZ -0.00070 -0.00060 0.00036 0.00231 0.00820 55 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 56 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 57 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 58 4XY -0.00015 0.00048 0.00095 0.00506 -0.00048 59 4XZ -0.00001 -0.00140 0.00130 -0.00131 -0.00073 60 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 61 5 C 1S 0.69481 -0.09471 0.10589 0.07316 0.07803 62 2S 0.03505 0.18077 -0.20691 -0.14546 -0.15888 63 2PX 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0.00356 -0.00226 0.00033 -0.00748 84 3PZ 0.00020 0.00043 0.00184 -0.00085 0.00809 85 4XX 0.00065 0.00303 0.00194 -0.00255 0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 88 4XY 0.00005 -0.00075 0.00968 0.00131 0.00816 89 4XZ -0.00003 0.00183 0.00154 -0.00233 0.00231 90 4YZ -0.00001 0.00156 0.00077 -0.00205 0.00182 91 7 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09786 92 2S 0.00016 0.00579 0.01530 -0.00892 0.03810 93 8 H 1S -0.00007 0.04002 0.07234 0.03992 -0.09786 94 2S -0.00016 0.00579 0.01531 0.00892 -0.03810 95 9 H 1S -0.00006 0.03672 -0.00650 0.07586 0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 0.00453 97 10 H 1S 0.00029 0.03725 -0.06326 0.04175 0.07657 98 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 99 11 H 1S -0.00029 0.03725 -0.06327 -0.04174 -0.07657 100 2S 0.00046 0.00411 -0.01426 -0.00203 -0.02253 101 12 H 1S 0.00006 0.03672 -0.00651 -0.07586 -0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00453 103 13 H 1S 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0.04234 32 2S 0.03653 0.17425 -0.02889 -0.20473 -0.07114 33 2PX 0.14504 -0.26491 0.33609 0.40735 0.19732 34 2PY 0.19879 -0.19956 0.07908 0.19574 0.08632 35 2PZ 0.01230 -0.01305 -0.02647 -0.02102 -0.00514 36 3S -2.46882 1.09074 -0.24772 -0.62035 -1.60183 37 3PX 0.07876 -0.46470 1.06733 1.32616 -0.20351 38 3PY 0.93069 -0.43678 0.04536 -0.01370 0.79269 39 3PZ 0.17286 -0.04090 -0.09426 -0.26723 0.12221 40 4XX -0.20734 0.69299 0.20725 -0.12685 -0.60745 41 4YY -0.20376 -0.41011 -0.35464 -0.05600 0.49056 42 4ZZ 0.36957 -0.37155 0.02414 0.08764 0.19469 43 4XY -0.02917 0.36416 -0.71645 -0.67273 0.03193 44 4XZ 0.01010 0.02184 -0.14002 -0.04595 0.16771 45 4YZ -0.12065 -0.02326 -0.00452 0.10221 0.02276 46 4 C 1S -0.04299 0.02456 -0.02478 0.00565 -0.06885 47 2S -0.17437 -0.14719 0.12657 0.13325 0.12437 48 2PX 0.12401 -0.37525 0.23984 0.30258 0.09639 49 2PY 0.13873 -0.31753 0.01370 0.35996 -0.04083 50 2PZ -0.01316 -0.00276 -0.03287 0.01330 -0.02556 51 3S 2.08883 -0.94207 1.05536 -0.01357 2.08144 52 3PX 1.34275 -0.45159 0.44048 0.82557 0.83738 53 3PY -0.04482 -0.18396 0.47833 1.51755 -0.76025 54 3PZ -0.14120 0.05018 -0.03189 0.18304 -0.17176 55 4XX 0.43864 -0.12539 0.52431 0.62327 -0.35852 56 4YY -0.18008 -0.18103 -0.26210 -0.51648 0.48598 57 4ZZ -0.31644 0.24975 -0.17415 -0.05172 -0.32927 58 4XY 0.20393 -0.44652 0.15828 0.51973 0.64364 59 4XZ -0.11673 0.06716 -0.11411 0.02468 0.09509 60 4YZ -0.03525 0.15380 -0.02046 -0.11124 0.10131 61 5 C 1S 0.04299 0.02455 -0.02478 -0.00565 0.06885 62 2S 0.17437 -0.14719 0.12657 -0.13325 -0.12437 63 2PX -0.12400 -0.37522 0.23985 -0.30256 -0.09639 64 2PY 0.13874 0.31755 -0.01372 0.35998 -0.04083 65 2PZ -0.01316 0.00276 0.03287 0.01330 -0.02556 66 3S -2.08883 -0.94206 1.05537 0.01358 -2.08143 67 3PX -1.34276 -0.45156 0.44046 -0.82547 -0.83743 68 3PY -0.04473 0.18399 -0.47836 1.51760 -0.76020 69 3PZ -0.14120 -0.05018 0.03189 0.18304 -0.17176 70 4XX -0.43862 -0.12534 0.52430 -0.62321 0.35859 71 4YY 0.18005 -0.18107 -0.26209 0.51642 -0.48605 72 4ZZ 0.31645 0.24974 -0.17415 0.05172 0.32927 73 4XY 0.20397 0.44651 -0.15834 0.51981 0.64358 74 4XZ -0.11672 -0.06714 0.11410 0.02469 0.09509 75 4YZ 0.03526 0.15380 -0.02047 0.11123 -0.10131 76 6 C 1S -0.05539 -0.04868 -0.01039 -0.00075 -0.04234 77 2S -0.03653 0.17425 -0.02889 0.20473 0.07114 78 2PX -0.14503 -0.26489 0.33609 -0.40734 -0.19731 79 2PY 0.19880 0.19957 -0.07911 0.19577 0.08633 80 2PZ 0.01230 0.01305 0.02647 -0.02102 -0.00514 81 3S 2.46882 1.09072 -0.24773 0.62034 1.60183 82 3PX -0.07871 -0.46466 1.06734 -1.32616 0.20356 83 3PY 0.93069 0.43681 -0.04543 -0.01362 0.79268 84 3PZ 0.17286 0.04090 0.09426 -0.26723 0.12221 85 4XX 0.20734 0.69295 0.20732 0.12678 0.60746 86 4YY 0.20376 -0.41007 -0.35472 0.05606 -0.49056 87 4ZZ -0.36957 -0.37155 0.02414 -0.08764 -0.19469 88 4XY -0.02917 -0.36424 0.71641 -0.67273 0.03185 89 4XZ 0.01011 -0.02184 0.14002 -0.04596 0.16771 90 4YZ 0.12065 -0.02326 -0.00453 -0.10221 -0.02277 91 7 H 1S 0.10329 -0.08779 -0.07747 -0.01833 -0.04310 92 2S 0.03962 0.02030 -0.02455 0.00969 0.14332 93 8 H 1S -0.10329 -0.08779 -0.07747 0.01833 0.04310 94 2S -0.03962 0.02030 -0.02455 -0.00969 -0.14332 95 9 H 1S 0.14753 0.19994 0.17531 0.03478 -0.22477 96 2S -0.24588 -0.02004 -0.08337 0.02741 -0.03526 97 10 H 1S -0.07209 -0.08632 -0.15646 0.02819 0.29326 98 2S 0.27380 -0.03582 0.10994 -0.01447 0.08904 99 11 H 1S 0.07209 -0.08633 -0.15646 -0.02819 -0.29326 100 2S -0.27381 -0.03582 0.10995 0.01447 -0.08904 101 12 H 1S -0.14753 0.19994 0.17531 -0.03478 0.22477 102 2S 0.24588 -0.02004 -0.08337 -0.02741 0.03526 103 13 H 1S 0.06625 -0.01489 -0.01269 -0.03112 0.01737 104 2S -0.02645 0.05400 -0.02067 -0.00316 0.02253 105 14 H 1S -0.06625 -0.01489 -0.01269 0.03112 -0.01737 106 2S 0.02645 0.05400 -0.02067 0.00316 -0.02253 101 102 103 104 105 V V V V V Eigenvalues -- 4.09922 4.16095 4.17207 4.37333 4.38661 1 1 C 1S -0.09178 -0.10200 -0.27310 0.21540 0.24993 2 2S 0.56249 0.45021 1.48978 -1.14857 -1.36338 3 2PX -0.04826 -0.04789 0.01424 -0.08874 -0.02109 4 2PY 0.00807 -0.06554 0.01958 -0.02435 0.06183 5 2PZ -0.00276 -0.02214 -0.01155 -0.00909 -0.02087 6 3S 0.30100 0.59275 1.05838 -1.36826 -1.65937 7 3PX 0.09427 0.02875 0.00743 0.27265 -0.00209 8 3PY -0.08630 0.16066 -0.09277 0.05028 -0.12194 9 3PZ -0.07185 0.04354 0.03896 -0.06540 0.01083 10 4XX -0.31953 -0.24241 -1.00336 0.93029 0.91204 11 4YY -0.30990 -0.37264 -0.91115 0.77937 1.07315 12 4ZZ -0.35831 -0.38359 -1.05723 0.78608 0.94057 13 4XY 0.04584 0.07322 0.03007 0.10511 0.00160 14 4XZ 0.01900 0.03496 0.02544 0.04738 -0.00440 15 4YZ -0.00736 0.03448 -0.03376 0.07520 -0.06841 16 2 C 1S -0.09178 0.10199 -0.27310 0.21540 -0.24993 17 2S 0.56249 -0.45017 1.48980 -1.14855 1.36340 18 2PX -0.04826 0.04789 0.01424 -0.08874 0.02109 19 2PY -0.00806 -0.06554 -0.01958 0.02436 0.06183 20 2PZ 0.00276 -0.02214 0.01155 0.00909 -0.02087 21 3S 0.30100 -0.59272 1.05839 -1.36823 1.65939 22 3PX 0.09428 -0.02874 0.00743 0.27265 0.00208 23 3PY 0.08630 0.16067 0.09276 -0.05030 -0.12194 24 3PZ 0.07186 0.04354 -0.03896 0.06540 0.01083 25 4XX -0.31954 0.24239 -1.00337 0.93027 -0.91205 26 4YY -0.30989 0.37261 -0.91116 0.77936 -1.07316 27 4ZZ -0.35831 0.38356 -1.05724 0.78606 -0.94058 28 4XY -0.04584 0.07323 -0.03006 -0.10512 0.00159 29 4XZ -0.01900 0.03495 -0.02545 -0.04738 -0.00440 30 4YZ -0.00736 -0.03449 -0.03375 0.07520 0.06841 31 3 C 1S -0.15420 0.29764 -0.15027 -0.26763 -0.04991 32 2S 1.08255 -1.85283 0.85782 1.52947 0.18183 33 2PX -0.09433 0.00877 0.16060 0.03698 0.17079 34 2PY -0.06784 -0.04938 0.06608 0.14313 0.07329 35 2PZ -0.00089 -0.01149 -0.00393 0.01663 -0.01551 36 3S 0.22220 -0.87011 0.68233 1.81981 0.47889 37 3PX 0.00213 0.00410 -0.24116 0.06696 -0.25749 38 3PY 0.02896 0.03257 -0.14487 -0.44819 -0.17136 39 3PZ -0.01188 0.00615 -0.02046 -0.08182 0.02370 40 4XX -0.52877 1.15415 -0.59330 -1.26203 -0.25499 41 4YY -0.60118 1.15797 -0.61176 -1.03243 -0.19075 42 4ZZ -0.59606 1.15500 -0.55095 -1.00191 -0.15754 43 4XY 0.04330 0.03136 -0.15121 -0.00859 -0.14818 44 4XZ -0.00964 -0.00202 -0.02214 0.02882 -0.01503 45 4YZ 0.00280 0.00713 0.03447 -0.01931 -0.00297 46 4 C 1S -0.27966 0.13918 0.17570 0.08567 0.24334 47 2S 1.84361 -0.90966 -0.92864 -0.44098 -1.43550 48 2PX 0.00392 -0.10347 0.15547 0.14678 0.11659 49 2PY -0.04558 -0.14527 0.06796 0.10164 -0.06251 50 2PZ -0.00596 -0.00226 -0.00575 -0.00666 -0.03072 51 3S 0.62386 -0.41001 -0.88278 -0.77987 -1.70175 52 3PX -0.03366 -0.00601 -0.25718 -0.25143 -0.31453 53 3PY 0.02299 0.16199 -0.04601 -0.03366 0.16262 54 3PZ 0.00460 0.00352 0.04076 0.03650 0.05841 55 4XX -1.12512 0.42546 0.75018 0.44637 1.00289 56 4YY -0.99235 0.60416 0.59760 0.35779 1.16257 57 4ZZ -1.08029 0.55313 0.67211 0.29692 0.90426 58 4XY 0.00401 -0.05636 0.08099 0.12157 0.10933 59 4XZ 0.00990 -0.00127 -0.00351 -0.01644 0.01258 60 4YZ 0.02033 0.02240 -0.02346 -0.01155 0.02997 61 5 C 1S -0.27966 -0.13917 0.17571 0.08567 -0.24335 62 2S 1.84361 0.90963 -0.92867 -0.44096 1.43551 63 2PX 0.00392 0.10347 0.15546 0.14677 -0.11660 64 2PY 0.04558 -0.14528 -0.06797 -0.10165 -0.06250 65 2PZ 0.00596 -0.00226 0.00575 0.00666 -0.03072 66 3S 0.62386 0.40998 -0.88278 -0.77985 1.70176 67 3PX -0.03366 0.00601 -0.25717 -0.25143 0.31455 68 3PY -0.02298 0.16199 0.04602 0.03368 0.16260 69 3PZ -0.00460 0.00352 -0.04075 -0.03650 0.05841 70 4XX -1.12513 -0.42544 0.75018 0.44634 -1.00289 71 4YY -0.99235 -0.60414 0.59763 0.35778 -1.16259 72 4ZZ -1.08030 -0.55311 0.67212 0.29690 -0.90426 73 4XY -0.00400 -0.05637 -0.08100 -0.12157 0.10931 74 4XZ -0.00990 -0.00127 0.00351 0.01644 0.01258 75 4YZ 0.02033 -0.02240 -0.02346 -0.01155 -0.02997 76 6 C 1S -0.15420 -0.29765 -0.15026 -0.26763 0.04992 77 2S 1.08256 1.85286 0.85777 1.52947 -0.18185 78 2PX -0.09433 -0.00877 0.16060 0.03697 -0.17079 79 2PY 0.06785 -0.04938 -0.06609 -0.14313 0.07330 80 2PZ 0.00089 -0.01149 0.00393 -0.01663 -0.01551 81 3S 0.22220 0.87013 0.68229 1.81981 -0.47892 82 3PX 0.00213 -0.00411 -0.24115 0.06699 0.25748 83 3PY -0.02896 0.03257 0.14487 0.44818 -0.17138 84 3PZ 0.01188 0.00615 0.02046 0.08182 0.02370 85 4XX -0.52877 -1.15416 -0.59325 -1.26203 0.25500 86 4YY -0.60118 -1.15799 -0.61174 -1.03243 0.19078 87 4ZZ -0.59607 -1.15502 -0.55091 -1.00191 0.15756 88 4XY -0.04331 0.03137 0.15121 0.00860 -0.14818 89 4XZ 0.00964 -0.00202 0.02214 -0.02882 -0.01503 90 4YZ 0.00280 -0.00713 0.03447 -0.01931 0.00297 91 7 H 1S 0.02287 0.02418 0.08231 -0.04596 -0.02847 92 2S -0.15971 -0.08197 -0.26727 0.14746 0.26722 93 8 H 1S 0.02287 -0.02418 0.08231 -0.04596 0.02847 94 2S -0.15971 0.08197 -0.26727 0.14746 -0.26723 95 9 H 1S 0.07922 -0.12058 0.07731 0.08245 0.02683 96 2S -0.12286 0.22123 -0.09182 -0.12075 -0.00688 97 10 H 1S 0.12892 -0.05295 -0.06413 -0.03156 -0.06774 98 2S -0.24048 0.07148 0.06753 0.04227 0.14238 99 11 H 1S 0.12892 0.05295 -0.06413 -0.03156 0.06774 100 2S -0.24048 -0.07148 0.06753 0.04227 -0.14238 101 12 H 1S 0.07922 0.12059 0.07731 0.08245 -0.02683 102 2S -0.12286 -0.22123 -0.09181 -0.12075 0.00689 103 13 H 1S 0.06571 0.01926 0.09783 0.00338 -0.02178 104 2S -0.09989 -0.17778 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0.00002 0.11367 0.15703 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00067 0.21637 96 2S 0.00000 -0.00014 -0.00064 -0.00284 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00103 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00067 0.00000 0.00000 0.00000 102 2S -0.00064 -0.00284 0.00000 -0.00014 0.00000 103 13 H 1S -0.00046 -0.00741 -0.00002 -0.00090 0.00000 104 2S -0.00766 -0.02221 -0.00118 -0.00487 0.00000 105 14 H 1S -0.00002 -0.00090 -0.00046 -0.00741 0.00000 106 2S -0.00118 -0.00487 -0.00766 -0.02221 0.00021 96 97 98 99 100 96 2S 0.15729 97 10 H 1S -0.00114 0.21739 98 2S -0.00583 0.11592 0.16574 99 11 H 1S 0.00000 -0.00001 -0.00068 0.21739 100 2S -0.00016 -0.00068 -0.00373 0.11592 0.16574 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00103 102 2S 0.00001 0.00000 -0.00016 -0.00114 -0.00583 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00003 0.00000 0.00001 0.00000 -0.00017 105 14 H 1S 0.00020 0.00000 -0.00001 0.00000 0.00000 106 2S 0.00213 0.00000 -0.00017 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00020 0.21337 104 2S 0.00021 0.00213 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 0.00000 0.00047 0.21337 106 2S 0.00000 0.00003 0.00047 0.00576 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70622 4 2PY 0.69365 5 2PZ 0.71188 6 3S 0.59795 7 3PX 0.30106 8 3PY 0.25604 9 3PZ 0.33245 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01052 14 4XZ 0.00561 15 4YZ 0.00492 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70622 19 2PY 0.69365 20 2PZ 0.71188 21 3S 0.59795 22 3PX 0.30106 23 3PY 0.25604 24 3PZ 0.33245 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01052 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74276 34 2PY 0.73832 35 2PZ 0.56639 36 3S 0.53292 37 3PX 0.18348 38 3PY 0.23509 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73305 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20187 53 3PY 0.20063 54 3PZ 0.43059 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00533 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73305 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20187 68 3PY 0.20062 69 3PZ 0.43059 70 4XX 0.01006 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74276 79 2PY 0.73833 80 2PZ 0.56639 81 3S 0.53292 82 3PX 0.18348 83 3PY 0.23509 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00645 90 4YZ 0.00195 91 7 H 1S 0.53050 92 2S 0.32998 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53343 98 2S 0.34384 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031038 0.372967 -0.028054 -0.027367 -0.035440 0.371960 2 C 0.372967 5.031038 0.371960 -0.035440 -0.027367 -0.028054 3 C -0.028054 0.371960 4.934277 0.665107 -0.032212 -0.039860 4 C -0.027367 -0.035440 0.665107 4.826536 0.435988 -0.032212 5 C -0.035440 -0.027367 -0.032212 0.435988 4.826537 0.665107 6 C 0.371960 -0.028054 -0.039860 -0.032212 0.665107 4.934277 7 H 0.364902 -0.032909 0.003800 0.000777 0.003143 -0.029602 8 H -0.032909 0.364902 -0.029602 0.003143 0.000777 0.003800 9 H 0.003777 -0.051524 0.361437 -0.035831 0.005068 0.000278 10 H -0.000093 0.006481 -0.050020 0.361584 -0.047881 0.005827 11 H 0.006481 -0.000093 0.005827 -0.047881 0.361584 -0.050020 12 H -0.051524 0.003777 0.000278 0.005068 -0.035831 0.361437 13 H 0.359874 -0.036903 0.001473 0.003809 -0.007371 -0.041263 14 H -0.036903 0.359874 -0.041263 -0.007371 0.003809 0.001473 7 8 9 10 11 12 1 C 0.364902 -0.032909 0.003777 -0.000093 0.006481 -0.051524 2 C -0.032909 0.364902 -0.051524 0.006481 -0.000093 0.003777 3 C 0.003800 -0.029602 0.361437 -0.050020 0.005827 0.000278 4 C 0.000777 0.003143 -0.035831 0.361584 -0.047881 0.005068 5 C 0.003143 0.000777 0.005068 -0.047881 0.361584 -0.035831 6 C -0.029602 0.003800 0.000278 0.005827 -0.050020 0.361437 7 H 0.599610 -0.000085 -0.000140 0.000009 -0.000148 -0.004162 8 H -0.000085 0.599611 -0.004162 -0.000148 0.000009 -0.000140 9 H -0.000140 -0.004162 0.600687 -0.008025 -0.000167 0.000013 10 H 0.000009 -0.000148 -0.008025 0.614974 -0.005101 -0.000167 11 H -0.000148 0.000009 -0.000167 -0.005101 0.614974 -0.008025 12 H -0.004162 -0.000140 0.000013 -0.000167 -0.008025 0.600687 13 H -0.037741 -0.006974 0.000036 0.000007 -0.000178 0.002543 14 H -0.006974 -0.037741 0.002543 -0.000178 0.000007 0.000036 13 14 1 C 0.359874 -0.036903 2 C -0.036903 0.359874 3 C 0.001473 -0.041263 4 C 0.003809 -0.007371 5 C -0.007371 0.003809 6 C -0.041263 0.001473 7 H -0.037741 -0.006974 8 H -0.006974 -0.037741 9 H 0.000036 0.002543 10 H 0.000007 -0.000178 11 H -0.000178 0.000007 12 H 0.002543 0.000036 13 H 0.606487 0.006699 14 H 0.006699 0.606487 Mulliken charges: 1 1 C -0.298708 2 C -0.298708 3 C -0.123147 4 C -0.115911 5 C -0.115911 6 C -0.123147 7 H 0.139520 8 H 0.139520 9 H 0.126012 10 H 0.122732 11 H 0.122732 12 H 0.126012 13 H 0.149502 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009686 2 C -0.009686 3 C 0.002865 4 C 0.006821 5 C 0.006821 6 C 0.002865 Electronic spatial extent (au): = 508.2340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3773 Y= 0.0000 Z= 0.0000 Tot= 0.3773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5499 YY= 1.2193 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8056 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2166 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.6583 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.6679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8842 YYYY= -295.4287 ZZZZ= -60.8391 XXXY= -0.0001 XXXZ= 0.0003 YYYX= 0.0003 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8240 XXYY= -102.0953 XXZZ= -65.2272 YYZZ= -67.0421 XXYZ= 2.9997 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 2.185617305001D+02 E-N=-9.769128800993D+02 KE= 2.310702692027D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184919 15.882062 2 O -10.184716 15.887379 3 O -10.181285 15.879027 4 O -10.181280 15.879186 5 O -10.178745 15.878827 6 O -10.178429 15.886178 7 O -0.830318 1.419620 8 O -0.734820 1.480530 9 O -0.734325 1.570677 10 O -0.612567 1.422384 11 O -0.582382 1.404185 12 O -0.500405 0.933232 13 O -0.482863 1.204759 14 O -0.437421 1.017520 15 O -0.414264 1.375239 16 O -0.409560 1.201260 17 O -0.385839 1.195938 18 O -0.364716 1.090259 19 O -0.328117 1.372509 20 O -0.313202 1.333341 21 O -0.299443 1.035200 22 O -0.205549 1.185824 23 V -0.017102 1.275056 24 V 0.087408 1.264860 25 V 0.097603 0.948691 26 V 0.139804 0.930365 27 V 0.141222 1.058659 28 V 0.153440 0.988491 29 V 0.168549 1.270718 30 V 0.173897 1.208407 31 V 0.194520 1.184228 32 V 0.212140 1.077914 33 V 0.234550 1.426877 34 V 0.256363 1.641062 35 V 0.269870 1.467323 36 V 0.342133 1.413664 37 V 0.408853 1.816727 38 V 0.482335 1.628425 39 V 0.487831 1.517301 40 V 0.530988 1.953142 41 V 0.552182 1.763359 42 V 0.582308 1.938898 43 V 0.586181 2.105691 44 V 0.601581 2.225867 45 V 0.608768 2.045111 46 V 0.637390 2.140855 47 V 0.643081 2.561615 48 V 0.648315 1.998591 49 V 0.661966 2.269088 50 V 0.724575 2.229300 51 V 0.734608 2.176091 52 V 0.765688 2.541316 53 V 0.833974 2.578568 54 V 0.850203 2.672034 55 V 0.851661 2.756107 56 V 0.865268 2.638316 57 V 0.876675 2.647992 58 V 0.909489 2.725724 59 V 0.912475 2.524964 60 V 0.943363 2.608234 61 V 0.952764 2.654507 62 V 0.964969 2.506042 63 V 1.063299 2.192624 64 V 1.066504 2.232224 65 V 1.086496 2.134107 66 V 1.166670 2.259571 67 V 1.250764 2.326000 68 V 1.345346 2.443681 69 V 1.385976 2.442080 70 V 1.410995 2.481338 71 V 1.508589 2.637372 72 V 1.517441 2.712567 73 V 1.578925 2.733978 74 V 1.598559 2.740695 75 V 1.703566 2.741557 76 V 1.727604 3.076571 77 V 1.852889 3.098498 78 V 1.860993 3.120621 79 V 1.902143 3.181767 80 V 1.933499 3.448038 81 V 1.943647 3.337663 82 V 2.007153 3.402356 83 V 2.036396 3.319287 84 V 2.054939 3.426366 85 V 2.181470 3.483742 86 V 2.187738 3.600099 87 V 2.226507 3.577726 88 V 2.238300 3.487740 89 V 2.327931 3.649403 90 V 2.383388 3.765067 91 V 2.389474 3.743295 92 V 2.520263 3.898810 93 V 2.530294 4.099442 94 V 2.559960 3.895555 95 V 2.609123 4.085030 96 V 2.679340 4.302271 97 V 2.691855 4.552023 98 V 2.744479 4.443251 99 V 2.945928 4.824682 100 V 3.174844 4.902302 101 V 4.099223 10.157285 102 V 4.160951 10.201511 103 V 4.172074 10.226342 104 V 4.373329 10.218022 105 V 4.386608 10.231062 106 V 4.602376 10.324066 Total kinetic energy from orbitals= 2.310702692027D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005288 -0.000033726 -0.000009283 2 6 0.000004924 0.000033858 0.000008275 3 6 -0.000010177 0.000001285 0.000015822 4 6 -0.000001395 -0.000002583 0.000001921 5 6 -0.000002874 0.000002625 -0.000001835 6 6 -0.000009577 -0.000001099 -0.000015884 7 1 0.000002552 0.000003763 0.000003558 8 1 0.000002930 -0.000003785 -0.000003298 9 1 0.000001247 0.000000539 0.000001269 10 1 -0.000000160 -0.000000009 -0.000000343 11 1 0.000000379 -0.000000162 0.000000321 12 1 0.000001171 -0.000000443 -0.000001220 13 1 0.000002878 0.000001223 0.000009333 14 1 0.000002812 -0.000001486 -0.000008635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033858 RMS 0.000009100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025287 RMS 0.000004635 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00564 0.01174 0.01339 0.01547 0.01952 Eigenvalues --- 0.01983 0.02322 0.03783 0.04061 0.05443 Eigenvalues --- 0.05897 0.09164 0.09277 0.09403 0.12010 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20495 Eigenvalues --- 0.20729 0.21999 0.27683 0.30023 0.30478 Eigenvalues --- 0.33281 0.33281 0.34087 0.34087 0.35058 Eigenvalues --- 0.35058 0.35073 0.35073 0.35103 0.53423 Eigenvalues --- 0.55306 RFO step: Lambda=-1.82582188D-08 EMin= 5.64083752D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016221 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90939 0.00003 0.00000 0.00011 0.00011 2.90949 R2 2.85785 -0.00001 0.00000 -0.00004 -0.00004 2.85781 R3 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07183 R4 2.08561 -0.00001 0.00000 -0.00003 -0.00003 2.08558 R5 2.85785 -0.00001 0.00000 -0.00004 -0.00004 2.85781 R6 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07183 R7 2.08561 -0.00001 0.00000 -0.00003 -0.00003 2.08558 R8 2.53852 0.00000 0.00000 0.00000 0.00000 2.53852 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.77264 0.00000 0.00000 -0.00001 -0.00001 2.77263 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53852 0.00000 0.00000 0.00000 0.00000 2.53852 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.95303 0.00000 0.00000 0.00008 0.00008 1.95311 A2 1.91900 0.00000 0.00000 -0.00005 -0.00005 1.91896 A3 1.91173 0.00000 0.00000 -0.00002 -0.00002 1.91172 A4 1.93492 0.00000 0.00000 -0.00001 -0.00001 1.93491 A5 1.89248 0.00000 0.00000 -0.00003 -0.00003 1.89245 A6 1.84951 0.00000 0.00000 0.00002 0.00002 1.84953 A7 1.95303 0.00000 0.00000 0.00008 0.00008 1.95311 A8 1.91900 0.00000 0.00000 -0.00004 -0.00004 1.91896 A9 1.91174 0.00000 0.00000 -0.00002 -0.00002 1.91172 A10 1.93492 0.00000 0.00000 -0.00001 -0.00001 1.93491 A11 1.89248 0.00000 0.00000 -0.00003 -0.00003 1.89245 A12 1.84951 0.00000 0.00000 0.00002 0.00002 1.84953 A13 2.10145 0.00000 0.00000 0.00002 0.00002 2.10146 A14 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A15 2.10851 0.00000 0.00000 -0.00001 -0.00001 2.10850 A16 2.10685 0.00000 0.00000 0.00003 0.00003 2.10688 A17 2.10711 0.00000 0.00000 -0.00001 -0.00001 2.10709 A18 2.06905 0.00000 0.00000 -0.00001 -0.00001 2.06904 A19 2.10684 0.00000 0.00000 0.00003 0.00003 2.10687 A20 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A21 2.10711 0.00000 0.00000 -0.00001 -0.00001 2.10709 A22 2.10145 0.00000 0.00000 0.00002 0.00002 2.10146 A23 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A24 2.10851 0.00000 0.00000 -0.00001 -0.00001 2.10850 D1 0.73719 0.00000 0.00000 -0.00037 -0.00037 0.73682 D2 2.89545 0.00000 0.00000 -0.00036 -0.00036 2.89509 D3 -1.36206 0.00000 0.00000 -0.00037 -0.00037 -1.36243 D4 2.89546 0.00000 0.00000 -0.00036 -0.00036 2.89509 D5 -1.22946 0.00000 0.00000 -0.00035 -0.00035 -1.22981 D6 0.79621 0.00000 0.00000 -0.00036 -0.00036 0.79585 D7 -1.36206 0.00000 0.00000 -0.00037 -0.00037 -1.36243 D8 0.79621 0.00000 0.00000 -0.00036 -0.00036 0.79585 D9 2.82188 0.00000 0.00000 -0.00037 -0.00037 2.82151 D10 -0.52538 0.00001 0.00000 0.00029 0.00029 -0.52509 D11 2.68513 0.00000 0.00000 0.00013 0.00013 2.68526 D12 -2.67467 0.00001 0.00000 0.00030 0.00030 -2.67437 D13 0.53584 0.00000 0.00000 0.00014 0.00014 0.53598 D14 1.58506 0.00000 0.00000 0.00030 0.00030 1.58536 D15 -1.48761 0.00000 0.00000 0.00014 0.00014 -1.48747 D16 -0.52538 0.00001 0.00000 0.00029 0.00029 -0.52509 D17 2.68513 0.00000 0.00000 0.00013 0.00013 2.68526 D18 -2.67466 0.00001 0.00000 0.00029 0.00029 -2.67437 D19 0.53585 0.00000 0.00000 0.00014 0.00014 0.53598 D20 1.58507 0.00000 0.00000 0.00029 0.00029 1.58536 D21 -1.48761 0.00000 0.00000 0.00014 0.00014 -1.48747 D22 0.03381 0.00000 0.00000 -0.00006 -0.00006 0.03375 D23 -3.08721 0.00000 0.00000 -0.00012 -0.00012 -3.08733 D24 3.10500 0.00000 0.00000 0.00010 0.00010 3.10510 D25 -0.01603 0.00000 0.00000 0.00004 0.00004 -0.01598 D26 0.24085 0.00000 0.00000 -0.00006 -0.00006 0.24079 D27 -2.92087 0.00000 0.00000 0.00000 0.00000 -2.92087 D28 -2.92088 0.00000 0.00000 0.00000 0.00000 -2.92088 D29 0.20059 0.00000 0.00000 0.00006 0.00006 0.20065 D30 0.03381 0.00000 0.00000 -0.00006 -0.00006 0.03375 D31 3.10500 0.00000 0.00000 0.00010 0.00010 3.10510 D32 -3.08721 0.00000 0.00000 -0.00012 -0.00012 -3.08733 D33 -0.01603 0.00000 0.00000 0.00005 0.00005 -0.01598 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.130363D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1037 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1037 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9003 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9507 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.5341 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8626 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.4313 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9692 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9002 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.9505 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.5345 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.8626 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.4313 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.9692 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.404 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6675 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8087 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7134 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7284 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.548 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7132 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5481 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7284 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4039 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6675 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8086 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 42.2378 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8973 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -78.0404 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 165.8975 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.443 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 45.6193 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -78.0402 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 45.6193 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 161.6816 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -30.1022 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 153.8466 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -153.2474 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 30.7013 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 90.8173 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -85.2339 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -30.102 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 153.8466 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -153.247 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 30.7017 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 90.8178 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -85.2336 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 1.9371 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -176.8842 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 177.9031 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.9182 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 13.7996 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -167.3536 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -167.3538 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 11.4929 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9372 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 177.9031 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -176.8843 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.9184 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195248 -0.731436 -0.240074 2 6 0 -1.195297 0.731358 0.240075 3 6 0 0.113608 1.425018 -0.064359 4 6 0 1.260171 0.726209 -0.104223 5 6 0 1.260220 -0.726127 0.104222 6 6 0 0.113702 -1.425011 0.064360 7 1 0 -2.037133 -1.272265 0.207981 8 1 0 -2.037217 1.272129 -0.207986 9 1 0 0.115565 2.506193 -0.184987 10 1 0 2.210859 1.227212 -0.272776 11 1 0 2.210940 -1.227067 0.272776 12 1 0 0.115730 -2.506186 0.184988 13 1 0 -1.360811 -0.761814 -1.330820 14 1 0 -1.360866 0.761731 1.330819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539581 0.000000 3 C 2.528690 1.512308 0.000000 4 C 2.858718 2.479494 1.343328 0.000000 5 C 2.479494 2.858720 2.443474 1.467218 0.000000 6 C 1.512308 2.528692 2.852934 2.443473 1.343328 7 H 1.096367 2.173528 3.460519 3.868279 3.343885 8 H 2.173526 1.096367 2.161030 3.343884 3.868280 9 H 3.493352 2.247015 1.087885 2.117779 3.441187 10 H 3.929241 3.480055 2.116844 1.087760 2.204853 11 H 3.480055 3.929243 3.397943 2.204853 1.087759 12 H 2.247015 3.493353 3.939104 3.441187 2.117780 13 H 1.103658 2.173630 2.925760 3.253967 2.988381 14 H 2.173633 1.103657 2.135543 2.988385 3.253975 6 7 8 9 10 6 C 0.000000 7 H 2.161030 0.000000 8 H 3.460519 2.578172 0.000000 9 H 3.939104 4.366380 2.481514 0.000000 10 H 3.397943 4.952166 4.248807 2.456371 0.000000 11 H 2.116843 4.248808 4.952166 4.305505 2.514182 12 H 1.087885 2.481513 4.366380 5.026015 4.305505 13 H 2.135544 1.756667 2.419753 3.764637 4.222855 14 H 2.925767 2.419761 1.756667 2.742383 3.942767 11 12 13 14 11 H 0.000000 12 H 2.456371 0.000000 13 H 3.942764 2.742386 0.000000 14 H 4.222863 3.764644 3.066841 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] 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 1.195249 -0.731434 0.240074 2 6 0 1.195296 0.731360 -0.240075 3 6 0 -0.113610 1.425018 0.064359 4 6 0 -1.260172 0.726207 0.104223 5 6 0 -1.260219 -0.726129 -0.104222 6 6 0 -0.113700 -1.425011 -0.064360 7 1 0 2.037135 -1.272262 -0.207981 8 1 0 2.037215 1.272132 0.207986 9 1 0 -0.115569 2.506193 0.184987 10 1 0 -2.210861 1.227209 0.272776 11 1 0 -2.210938 -1.227070 -0.272776 12 1 0 -0.115726 -2.506186 -0.184988 13 1 0 1.360812 -0.761812 1.330820 14 1 0 1.360865 0.761733 -1.330819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0549419 5.0410481 2.6740845 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C6H8|EGN14|24-Nov- 2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-1.195248,-0.731436 ,-0.240074|C,-1.195297,0.731358,0.240075|C,0.113608,1.425018,-0.064359 |C,1.260171,0.726209,-0.104223|C,1.26022,-0.726127,0.104222|C,0.113702 ,-1.425011,0.06436|H,-2.037133,-1.272265,0.207981|H,-2.037217,1.272129 ,-0.207986|H,0.115565,2.506193,-0.184987|H,2.210859,1.227212,-0.272776 |H,2.21094,-1.227067,0.272776|H,0.11573,-2.506186,0.184988|H,-1.360811 ,-0.761814,-1.33082|H,-1.360866,0.761731,1.330819||Version=EM64W-G09Re vD.01|State=1-A|HF=-233.4189119|RMSD=3.484e-009|RMSF=9.100e-006|Dipole =-0.148455,-0.0000049,0.0000003|Quadrupole=1.1523109,0.9065526,-2.0588 635,0.0000056,0.0000108,-0.2982141|PG=C01 [X(C6H8)]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 15:11:17 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3_CompLabs\Redo Exercise 2\cyclohexadiene_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.195248,-0.731436,-0.240074 C,0,-1.195297,0.731358,0.240075 C,0,0.113608,1.425018,-0.064359 C,0,1.260171,0.726209,-0.104223 C,0,1.26022,-0.726127,0.104222 C,0,0.113702,-1.425011,0.06436 H,0,-2.037133,-1.272265,0.207981 H,0,-2.037217,1.272129,-0.207986 H,0,0.115565,2.506193,-0.184987 H,0,2.210859,1.227212,-0.272776 H,0,2.21094,-1.227067,0.272776 H,0,0.11573,-2.506186,0.184988 H,0,-1.360811,-0.761814,-1.33082 H,0,-1.360866,0.761731,1.330819 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1037 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1037 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9003 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9507 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.5341 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.8626 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.4313 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.9692 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9002 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.9505 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.5345 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.8626 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.4313 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.9692 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.404 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 118.6675 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.8087 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7134 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.7284 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 118.548 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7132 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.5481 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.7284 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4039 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.6675 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.8086 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 42.2378 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.8973 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -78.0404 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 165.8975 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -70.443 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 45.6193 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -78.0402 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 45.6193 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 161.6816 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -30.1022 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 153.8466 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -153.2474 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 30.7013 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 90.8173 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -85.2339 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -30.102 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 153.8466 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -153.247 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 30.7017 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) 90.8178 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,9) -85.2336 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 1.9371 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) -176.8842 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 177.9031 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -0.9182 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 13.7996 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -167.3536 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -167.3538 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 11.4929 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 1.9372 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 177.9031 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -176.8843 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.9184 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195248 -0.731436 -0.240074 2 6 0 -1.195297 0.731358 0.240075 3 6 0 0.113608 1.425018 -0.064359 4 6 0 1.260171 0.726209 -0.104223 5 6 0 1.260220 -0.726127 0.104222 6 6 0 0.113702 -1.425011 0.064360 7 1 0 -2.037133 -1.272265 0.207981 8 1 0 -2.037217 1.272129 -0.207986 9 1 0 0.115565 2.506193 -0.184987 10 1 0 2.210859 1.227212 -0.272776 11 1 0 2.210940 -1.227067 0.272776 12 1 0 0.115730 -2.506186 0.184988 13 1 0 -1.360811 -0.761814 -1.330820 14 1 0 -1.360866 0.761731 1.330819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539581 0.000000 3 C 2.528690 1.512308 0.000000 4 C 2.858718 2.479494 1.343328 0.000000 5 C 2.479494 2.858720 2.443474 1.467218 0.000000 6 C 1.512308 2.528692 2.852934 2.443473 1.343328 7 H 1.096367 2.173528 3.460519 3.868279 3.343885 8 H 2.173526 1.096367 2.161030 3.343884 3.868280 9 H 3.493352 2.247015 1.087885 2.117779 3.441187 10 H 3.929241 3.480055 2.116844 1.087760 2.204853 11 H 3.480055 3.929243 3.397943 2.204853 1.087759 12 H 2.247015 3.493353 3.939104 3.441187 2.117780 13 H 1.103658 2.173630 2.925760 3.253967 2.988381 14 H 2.173633 1.103657 2.135543 2.988385 3.253975 6 7 8 9 10 6 C 0.000000 7 H 2.161030 0.000000 8 H 3.460519 2.578172 0.000000 9 H 3.939104 4.366380 2.481514 0.000000 10 H 3.397943 4.952166 4.248807 2.456371 0.000000 11 H 2.116843 4.248808 4.952166 4.305505 2.514182 12 H 1.087885 2.481513 4.366380 5.026015 4.305505 13 H 2.135544 1.756667 2.419753 3.764637 4.222855 14 H 2.925767 2.419761 1.756667 2.742383 3.942767 11 12 13 14 11 H 0.000000 12 H 2.456371 0.000000 13 H 3.942764 2.742386 0.000000 14 H 4.222863 3.764644 3.066841 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] 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 1.195249 -0.731434 0.240074 2 6 0 1.195296 0.731360 -0.240075 3 6 0 -0.113610 1.425018 0.064359 4 6 0 -1.260172 0.726207 0.104223 5 6 0 -1.260219 -0.726129 -0.104222 6 6 0 -0.113700 -1.425011 -0.064360 7 1 0 2.037135 -1.272262 -0.207981 8 1 0 2.037215 1.272132 0.207986 9 1 0 -0.115569 2.506193 0.184987 10 1 0 -2.210861 1.227209 0.272776 11 1 0 -2.210938 -1.227070 -0.272776 12 1 0 -0.115726 -2.506186 -0.184988 13 1 0 1.360812 -0.761812 1.330820 14 1 0 1.360865 0.761733 -1.330819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0549419 5.0410481 2.6740845 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258693639160 -1.382210201044 0.453674154575 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 2.258693639160 -1.382210201044 0.453674154575 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 2.258693639160 -1.382210201044 0.453674154575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258693639160 -1.382210201044 0.453674154575 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.258781977091 1.382069847924 -0.453675958404 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 2.258781977091 1.382069847924 -0.453675958404 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 2.258781977091 1.382069847924 -0.453675958404 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.258781977091 1.382069847924 -0.453675958404 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214692026331 2.692893466629 0.121620927135 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 -0.214692026331 2.692893466629 0.121620927135 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 -0.214692026331 2.692893466629 0.121620927135 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214692026331 2.692893466629 0.121620927135 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.381380055978 1.372332499433 0.196952969696 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 -2.381380055978 1.372332499433 0.196952969696 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 -2.381380055978 1.372332499433 0.196952969696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.381380055978 1.372332499433 0.196952969696 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.381468424355 -1.372184793637 -0.196950994073 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 -2.381468424355 -1.372184793637 -0.196950994073 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 -2.381468424355 -1.372184793637 -0.196950994073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.381468424355 -1.372184793637 -0.196950994073 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214861363265 -2.692880814420 -0.121622730964 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 -0.214861363265 -2.692880814420 -0.121622730964 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 -0.214861363265 -2.692880814420 -0.121622730964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214861363265 -2.692880814420 -0.121622730964 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 3.849627299064 -2.404226444775 -0.393027087895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 3.849627299064 -2.404226444775 -0.393027087895 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.849778628535 2.403981389621 0.393036622423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.849778628535 2.403981389621 0.393036622423 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218393368011 4.736018112652 0.349574811092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218393368011 4.736018112652 0.349574811092 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.177921472372 2.319088193437 0.515471978572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.177921472372 2.319088193437 0.515471978572 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.178067395018 -2.318826970486 -0.515471892676 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.178067395018 -2.318826970486 -0.515471892676 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218690580225 -4.736005472044 -0.349576614922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218690580225 -4.736005472044 -0.349576614922 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.571562455338 -1.439615819503 2.514885375115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.571562455338 -1.439615819503 2.514885375115 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.571661954761 1.439466981781 -2.514883399492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.571661954761 1.439466981781 -2.514883399492 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5617305001 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Y3_CompLabs\Redo Exercise 2\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911864 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.17D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73432 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43742 -0.41426 Alpha occ. eigenvalues -- -0.40956 -0.38584 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14122 Alpha virt. eigenvalues -- 0.15344 0.16855 0.17390 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23455 0.25636 0.26987 0.34213 0.40885 Alpha virt. eigenvalues -- 0.48234 0.48783 0.53099 0.55218 0.58231 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64832 0.66197 0.72457 0.73461 0.76569 Alpha virt. eigenvalues -- 0.83397 0.85020 0.85166 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90949 0.91247 0.94336 0.95276 0.96497 Alpha virt. eigenvalues -- 1.06330 1.06650 1.08650 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34535 1.38598 1.41099 1.50859 1.51744 Alpha virt. eigenvalues -- 1.57893 1.59856 1.70357 1.72760 1.85289 Alpha virt. eigenvalues -- 1.86099 1.90214 1.93350 1.94365 2.00715 Alpha virt. eigenvalues -- 2.03640 2.05494 2.18147 2.18774 2.22651 Alpha virt. eigenvalues -- 2.23830 2.32793 2.38339 2.38947 2.52026 Alpha virt. eigenvalues -- 2.53029 2.55996 2.60912 2.67934 2.69186 Alpha virt. eigenvalues -- 2.74448 2.94593 3.17484 4.09922 4.16095 Alpha virt. eigenvalues -- 4.17207 4.37333 4.38661 4.60238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17875 1 1 C 1S 0.70179 -0.70178 -0.02293 0.02483 0.00257 2 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 3 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 4 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 5 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 6 3S -0.01091 0.01836 0.00282 -0.00301 -0.00067 7 3PX 0.00104 -0.00116 -0.00164 0.00115 0.00021 8 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 9 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 10 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 11 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 12 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 13 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 14 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 15 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 16 2 C 1S 0.70168 0.70190 -0.02268 -0.02505 0.00257 17 2S 0.03530 0.03572 -0.00136 -0.00125 0.00008 18 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 19 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 20 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 21 3S -0.01091 -0.01836 0.00279 0.00303 -0.00067 22 3PX 0.00104 0.00116 -0.00163 -0.00117 0.00021 23 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 24 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 25 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 26 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 27 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 28 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 29 4XZ 0.00003 0.00006 0.00006 0.00004 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2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 51 3S 0.00037 -0.00226 0.00252 0.00300 -0.00823 52 3PX 0.00016 -0.00100 0.00164 0.00203 -0.00131 53 3PY 0.00034 0.00138 0.00028 0.00034 -0.00074 54 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 55 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00128 -0.00114 -0.00680 57 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 58 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 59 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 60 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 61 5 C 1S 0.00112 -0.00184 0.11425 -0.10096 0.69257 62 2S -0.00011 -0.00020 0.00518 -0.00468 0.03442 63 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 64 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 65 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 66 3S 0.00037 0.00226 0.00255 -0.00298 -0.00822 67 3PX 0.00016 0.00100 0.00166 -0.00202 -0.00130 68 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 69 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 70 4XX 0.00000 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0.00001 -0.00002 0.00001 91 7 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 92 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 93 8 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 94 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00110 0.00008 97 10 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 98 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 99 11 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73432 -0.61257 1 1 C 1S 0.00186 -0.08895 -0.11096 0.06272 -0.10246 2 2S 0.00027 0.16568 0.21506 -0.12106 0.20647 3 2PX 0.00004 -0.03693 0.02490 0.04251 0.01910 4 2PY 0.00000 0.01988 0.04047 0.06395 -0.09801 5 2PZ -0.00001 -0.01383 -0.01053 0.00032 0.04017 6 3S -0.00313 0.13095 0.18363 -0.10490 0.20508 7 3PX 0.00096 -0.00843 0.01144 0.00690 0.00975 8 3PY -0.00038 0.00475 0.00567 0.01380 -0.03514 9 3PZ 0.00051 0.00131 -0.00141 -0.00217 0.01682 10 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 11 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 12 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 13 4XY 0.00000 0.00029 -0.00218 -0.00385 -0.00312 14 4XZ -0.00002 0.00126 -0.00145 -0.00135 -0.00163 15 4YZ 0.00004 -0.00109 -0.00195 -0.00305 0.00533 16 2 C 1S -0.00186 -0.08895 -0.11097 -0.06271 0.10246 17 2S -0.00027 0.16568 0.21508 0.12103 -0.20647 18 2PX -0.00004 -0.03693 0.02489 -0.04251 -0.01910 19 2PY 0.00000 -0.01988 -0.04046 0.06396 -0.09801 20 2PZ -0.00001 0.01383 0.01053 0.00032 0.04017 21 3S 0.00313 0.13095 0.18365 0.10487 -0.20508 22 3PX -0.00096 -0.00843 0.01144 -0.00690 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-0.12787 74 4XZ 0.01458 -0.08793 -0.00183 -0.04707 0.30361 75 4YZ 0.17370 0.18901 0.00868 0.25115 -0.09975 76 6 C 1S 0.00199 -0.01752 -0.02879 -0.00460 -0.02009 77 2S 0.01436 -0.55976 -0.43028 0.29637 -0.20541 78 2PX 0.08658 0.19231 -0.02762 0.00710 0.06771 79 2PY 0.07405 -0.23231 -0.15553 0.16615 -0.11806 80 2PZ 0.00599 0.02933 -0.05145 0.06256 -0.03404 81 3S -0.06374 0.96069 1.94301 -0.24002 -0.63016 82 3PX -0.20375 -0.26536 0.00183 0.11233 -0.09973 83 3PY 0.10722 0.78433 0.85545 -0.02021 -0.25094 84 3PZ 0.16668 0.20204 0.33073 0.03709 -0.26020 85 4XX 0.05129 0.10476 -0.06463 -0.04091 0.25599 86 4YY -0.22651 -0.01894 0.30137 -0.13090 0.03895 87 4ZZ 0.20277 -0.18469 -0.23689 0.21078 -0.41719 88 4XY 0.00999 -0.17106 -0.07613 -0.05610 -0.17621 89 4XZ 0.22194 0.14245 0.25762 0.12155 0.15165 90 4YZ 0.08660 0.15937 0.35437 0.09942 -0.29892 91 7 H 1S -0.04775 -0.12997 -0.08790 -0.10634 0.15938 92 2S -0.12789 -0.17383 0.00657 -0.03251 0.01740 93 8 H 1S -0.04776 -0.12997 0.08789 -0.10635 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0.00002 0.11367 0.15703 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00067 0.21637 96 2S 0.00000 -0.00014 -0.00064 -0.00284 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00103 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00067 0.00000 0.00000 0.00000 102 2S -0.00064 -0.00284 0.00000 -0.00014 0.00000 103 13 H 1S -0.00046 -0.00741 -0.00002 -0.00090 0.00000 104 2S -0.00766 -0.02221 -0.00118 -0.00487 0.00000 105 14 H 1S -0.00002 -0.00090 -0.00046 -0.00741 0.00000 106 2S -0.00118 -0.00487 -0.00766 -0.02221 0.00021 96 97 98 99 100 96 2S 0.15729 97 10 H 1S -0.00114 0.21739 98 2S -0.00583 0.11592 0.16574 99 11 H 1S 0.00000 -0.00001 -0.00068 0.21739 100 2S -0.00016 -0.00068 -0.00373 0.11592 0.16574 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00103 102 2S 0.00001 0.00000 -0.00016 -0.00114 -0.00583 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00003 0.00000 0.00001 0.00000 -0.00017 105 14 H 1S 0.00020 0.00000 -0.00001 0.00000 0.00000 106 2S 0.00213 0.00000 -0.00017 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00020 0.21337 104 2S 0.00021 0.00213 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 0.00000 0.00047 0.21337 106 2S 0.00000 0.00003 0.00047 0.00576 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70622 4 2PY 0.69365 5 2PZ 0.71188 6 3S 0.59795 7 3PX 0.30106 8 3PY 0.25604 9 3PZ 0.33245 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01052 14 4XZ 0.00561 15 4YZ 0.00492 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70622 19 2PY 0.69365 20 2PZ 0.71188 21 3S 0.59795 22 3PX 0.30106 23 3PY 0.25604 24 3PZ 0.33245 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01052 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74276 34 2PY 0.73832 35 2PZ 0.56639 36 3S 0.53292 37 3PX 0.18348 38 3PY 0.23509 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73305 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20187 53 3PY 0.20063 54 3PZ 0.43059 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00533 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73305 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20187 68 3PY 0.20062 69 3PZ 0.43059 70 4XX 0.01006 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74276 79 2PY 0.73833 80 2PZ 0.56639 81 3S 0.53292 82 3PX 0.18348 83 3PY 0.23509 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00645 90 4YZ 0.00195 91 7 H 1S 0.53050 92 2S 0.32998 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53343 98 2S 0.34384 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031038 0.372967 -0.028054 -0.027367 -0.035440 0.371960 2 C 0.372967 5.031038 0.371960 -0.035440 -0.027367 -0.028054 3 C -0.028054 0.371960 4.934277 0.665107 -0.032212 -0.039860 4 C -0.027367 -0.035440 0.665107 4.826536 0.435988 -0.032212 5 C -0.035440 -0.027367 -0.032212 0.435988 4.826537 0.665107 6 C 0.371960 -0.028054 -0.039860 -0.032212 0.665107 4.934277 7 H 0.364902 -0.032909 0.003800 0.000777 0.003143 -0.029602 8 H -0.032909 0.364902 -0.029602 0.003143 0.000777 0.003800 9 H 0.003777 -0.051524 0.361437 -0.035831 0.005068 0.000278 10 H -0.000093 0.006481 -0.050020 0.361584 -0.047881 0.005827 11 H 0.006481 -0.000093 0.005827 -0.047881 0.361584 -0.050020 12 H -0.051524 0.003777 0.000278 0.005068 -0.035831 0.361437 13 H 0.359874 -0.036903 0.001473 0.003809 -0.007371 -0.041263 14 H -0.036903 0.359874 -0.041263 -0.007371 0.003809 0.001473 7 8 9 10 11 12 1 C 0.364902 -0.032909 0.003777 -0.000093 0.006481 -0.051524 2 C -0.032909 0.364902 -0.051524 0.006481 -0.000093 0.003777 3 C 0.003800 -0.029602 0.361437 -0.050020 0.005827 0.000278 4 C 0.000777 0.003143 -0.035831 0.361584 -0.047881 0.005068 5 C 0.003143 0.000777 0.005068 -0.047881 0.361584 -0.035831 6 C -0.029602 0.003800 0.000278 0.005827 -0.050020 0.361437 7 H 0.599610 -0.000085 -0.000140 0.000009 -0.000148 -0.004162 8 H -0.000085 0.599611 -0.004162 -0.000148 0.000009 -0.000140 9 H -0.000140 -0.004162 0.600687 -0.008025 -0.000167 0.000013 10 H 0.000009 -0.000148 -0.008025 0.614975 -0.005101 -0.000167 11 H -0.000148 0.000009 -0.000167 -0.005101 0.614974 -0.008025 12 H -0.004162 -0.000140 0.000013 -0.000167 -0.008025 0.600687 13 H -0.037741 -0.006974 0.000036 0.000007 -0.000178 0.002543 14 H -0.006974 -0.037741 0.002543 -0.000178 0.000007 0.000036 13 14 1 C 0.359874 -0.036903 2 C -0.036903 0.359874 3 C 0.001473 -0.041263 4 C 0.003809 -0.007371 5 C -0.007371 0.003809 6 C -0.041263 0.001473 7 H -0.037741 -0.006974 8 H -0.006974 -0.037741 9 H 0.000036 0.002543 10 H 0.000007 -0.000178 11 H -0.000178 0.000007 12 H 0.002543 0.000036 13 H 0.606487 0.006699 14 H 0.006699 0.606487 Mulliken charges: 1 1 C -0.298708 2 C -0.298708 3 C -0.123147 4 C -0.115911 5 C -0.115911 6 C -0.123147 7 H 0.139520 8 H 0.139520 9 H 0.126012 10 H 0.122732 11 H 0.122732 12 H 0.126012 13 H 0.149502 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009686 2 C -0.009686 3 C 0.002865 4 C 0.006821 5 C 0.006821 6 C 0.002865 APT charges: 1 1 C 0.103940 2 C 0.103940 3 C -0.029423 4 C 0.000921 5 C 0.000920 6 C -0.029423 7 H -0.031004 8 H -0.031004 9 H -0.002465 10 H 0.001358 11 H 0.001358 12 H -0.002465 13 H -0.043327 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029609 2 C 0.029609 3 C -0.031888 4 C 0.002279 5 C 0.002279 6 C -0.031888 Electronic spatial extent (au): = 508.2341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3773 Y= 0.0000 Z= 0.0000 Tot= 0.3773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5499 YY= 1.2193 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8056 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2166 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.6583 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.6678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8842 YYYY= -295.4287 ZZZZ= -60.8391 XXXY= -0.0001 XXXZ= 0.0003 YYYX= 0.0003 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8240 XXYY= -102.0953 XXZZ= -65.2272 YYZZ= -67.0421 XXYZ= 2.9997 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 2.185617305001D+02 E-N=-9.769128772822D+02 KE= 2.310702684189D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184919 15.882062 2 O -10.184716 15.887379 3 O -10.181284 15.879027 4 O -10.181280 15.879186 5 O -10.178745 15.878827 6 O -10.178429 15.886178 7 O -0.830318 1.419620 8 O -0.734820 1.480530 9 O -0.734325 1.570677 10 O -0.612567 1.422384 11 O -0.582382 1.404185 12 O -0.500405 0.933232 13 O -0.482863 1.204759 14 O -0.437421 1.017520 15 O -0.414264 1.375239 16 O -0.409560 1.201260 17 O -0.385839 1.195938 18 O -0.364716 1.090259 19 O -0.328117 1.372509 20 O -0.313201 1.333341 21 O -0.299443 1.035200 22 O -0.205549 1.185824 23 V -0.017102 1.275056 24 V 0.087408 1.264859 25 V 0.097603 0.948691 26 V 0.139804 0.930365 27 V 0.141222 1.058659 28 V 0.153440 0.988491 29 V 0.168549 1.270718 30 V 0.173897 1.208407 31 V 0.194520 1.184228 32 V 0.212140 1.077914 33 V 0.234550 1.426877 34 V 0.256363 1.641062 35 V 0.269870 1.467323 36 V 0.342133 1.413664 37 V 0.408853 1.816727 38 V 0.482336 1.628425 39 V 0.487831 1.517301 40 V 0.530988 1.953142 41 V 0.552182 1.763359 42 V 0.582308 1.938898 43 V 0.586181 2.105691 44 V 0.601581 2.225867 45 V 0.608768 2.045111 46 V 0.637390 2.140855 47 V 0.643081 2.561615 48 V 0.648315 1.998591 49 V 0.661966 2.269088 50 V 0.724575 2.229300 51 V 0.734608 2.176091 52 V 0.765689 2.541316 53 V 0.833974 2.578568 54 V 0.850203 2.672034 55 V 0.851661 2.756107 56 V 0.865268 2.638316 57 V 0.876675 2.647992 58 V 0.909489 2.725724 59 V 0.912475 2.524964 60 V 0.943363 2.608234 61 V 0.952764 2.654508 62 V 0.964969 2.506042 63 V 1.063299 2.192624 64 V 1.066504 2.232224 65 V 1.086496 2.134107 66 V 1.166670 2.259571 67 V 1.250764 2.326000 68 V 1.345346 2.443681 69 V 1.385976 2.442080 70 V 1.410995 2.481338 71 V 1.508589 2.637372 72 V 1.517441 2.712567 73 V 1.578925 2.733978 74 V 1.598559 2.740695 75 V 1.703567 2.741557 76 V 1.727604 3.076571 77 V 1.852889 3.098498 78 V 1.860993 3.120621 79 V 1.902143 3.181767 80 V 1.933499 3.448038 81 V 1.943647 3.337663 82 V 2.007153 3.402356 83 V 2.036396 3.319287 84 V 2.054939 3.426366 85 V 2.181470 3.483742 86 V 2.187738 3.600099 87 V 2.226507 3.577726 88 V 2.238300 3.487740 89 V 2.327932 3.649403 90 V 2.383388 3.765067 91 V 2.389475 3.743295 92 V 2.520263 3.898810 93 V 2.530294 4.099442 94 V 2.559960 3.895555 95 V 2.609123 4.085031 96 V 2.679340 4.302271 97 V 2.691855 4.552023 98 V 2.744479 4.443251 99 V 2.945928 4.824682 100 V 3.174844 4.902302 101 V 4.099223 10.157285 102 V 4.160951 10.201511 103 V 4.172074 10.226342 104 V 4.373329 10.218022 105 V 4.386608 10.231063 106 V 4.602376 10.324066 Total kinetic energy from orbitals= 2.310702684189D+02 Exact polarizability: 69.200 0.000 69.200 0.000 1.587 34.743 Approx polarizability: 104.990 0.000 105.296 0.000 2.451 51.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.4578 -8.0349 -4.2974 -0.0010 -0.0010 -0.0008 Low frequencies --- 189.3214 301.0142 480.9119 Diagonal vibrational polarizability: 0.9943531 1.1418784 3.9891864 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 -- 189.3214 301.0138 480.9119 Red. masses -- 1.7772 2.2138 2.7295 Frc consts -- 0.0375 0.1182 0.3719 IR Inten -- 0.5316 0.7637 5.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 2 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 0.13 0.13 -0.07 3 6 0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 4 6 0.02 -0.01 0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 5 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 6 6 0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 7 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 8 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 9 1 0.06 -0.03 0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 10 1 0.04 -0.04 0.24 0.04 0.01 0.13 0.17 -0.06 0.15 11 1 0.04 0.04 -0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 12 1 0.06 0.03 -0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 13 1 -0.29 0.28 0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 14 1 -0.29 -0.28 -0.18 0.34 0.08 0.09 0.31 0.33 -0.03 4 5 6 A A A Frequencies -- 519.4033 572.5713 674.7610 Red. masses -- 2.1597 5.4055 1.2805 Frc consts -- 0.3433 1.0441 0.3435 IR Inten -- 0.2285 0.1698 51.8360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 2 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 0.02 0.04 0.01 3 6 0.03 0.00 0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 4 6 0.00 0.02 -0.17 0.21 0.03 0.03 0.05 -0.04 0.02 5 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 6 6 0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 7 1 0.13 0.05 0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 8 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 9 1 0.01 0.02 -0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 10 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 11 1 -0.04 -0.08 0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 12 1 0.01 -0.02 0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 13 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 14 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2366 781.6745 858.7913 Red. masses -- 1.6613 1.4977 3.3430 Frc consts -- 0.5732 0.5392 1.4526 IR Inten -- 8.0423 0.7959 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 2 6 0.01 0.03 0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 3 6 0.02 0.05 -0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 4 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 5 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 6 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 7 1 -0.13 0.16 -0.31 0.03 0.01 0.04 0.25 -0.29 0.30 8 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 9 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 10 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 -0.14 -0.05 -0.05 11 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 -0.14 0.05 0.05 12 1 0.07 0.02 0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 13 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 -0.05 -0.04 0.10 14 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 -0.05 0.04 -0.10 10 11 12 A A A Frequencies -- 938.1437 971.2256 972.5644 Red. masses -- 2.2692 2.7563 1.3134 Frc consts -- 1.1767 1.5319 0.7320 IR Inten -- 5.3703 0.6529 2.1755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 2 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 0.03 0.02 0.00 3 6 -0.08 0.14 0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 4 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 5 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 6 6 0.08 0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 7 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.02 0.08 -0.05 8 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 0.02 0.08 -0.05 9 1 -0.23 0.15 0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 10 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 11 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 12 1 0.23 0.15 0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 13 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 14 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 0.02 -0.08 -0.01 13 14 15 A A A Frequencies -- 989.2692 1012.6315 1053.4556 Red. masses -- 1.2516 3.2646 1.9993 Frc consts -- 0.7217 1.9724 1.3072 IR Inten -- 0.0435 2.6482 1.1080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 2 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 3 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 4 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 5 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 6 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 7 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 8 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 9 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 10 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 11 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 12 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 13 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 14 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 16 17 18 A A A Frequencies -- 1078.0306 1182.5617 1201.1675 Red. masses -- 1.7038 1.0322 1.1379 Frc consts -- 1.1666 0.8504 0.9673 IR Inten -- 2.0241 0.0087 4.0318 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 2 6 0.06 -0.13 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 3 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 5 6 -0.01 0.06 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 6 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 8 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 9 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 10 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 11 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 12 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 13 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 14 1 0.21 -0.26 0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4542 1280.9256 1369.8229 Red. masses -- 1.1002 1.2138 1.2872 Frc consts -- 0.9545 1.1734 1.4231 IR Inten -- 0.9324 5.0367 0.5162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 2 6 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 3 6 0.04 0.03 0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 4 6 -0.02 -0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 5 6 0.02 -0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 6 6 -0.04 0.03 0.01 0.03 0.02 0.03 0.05 -0.01 0.01 7 1 0.05 0.12 -0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 8 1 -0.05 0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 9 1 0.53 0.04 -0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 10 1 -0.21 -0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 11 1 0.21 -0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 12 1 -0.53 0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 13 1 -0.05 -0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 14 1 0.05 -0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4275 1418.4861 1456.0255 Red. masses -- 1.5663 1.5849 1.6793 Frc consts -- 1.7560 1.8789 2.0976 IR Inten -- 2.7507 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 2 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 3 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.02 4 6 0.02 0.01 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 5 6 0.02 -0.01 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 6 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 0.10 0.04 0.02 7 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 8 1 -0.12 0.10 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 9 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 10 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 -0.28 -0.35 -0.03 11 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 -0.28 0.35 0.03 12 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 13 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 -0.10 0.01 0.00 14 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0620 1510.5950 1659.4715 Red. masses -- 1.0805 1.1067 7.0652 Frc consts -- 1.4306 1.4879 11.4634 IR Inten -- 1.7473 2.1590 1.6136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 2 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 4 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 7 1 0.16 -0.10 0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 8 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 9 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 10 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 11 1 0.01 -0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 12 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 13 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 14 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 28 29 30 A A A Frequencies -- 1724.3096 2979.8001 2990.9689 Red. masses -- 5.3620 1.0749 1.0699 Frc consts -- 9.3931 5.6232 5.6394 IR Inten -- 0.5242 14.8477 63.0813 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.01 0.00 0.05 0.02 -0.01 0.05 2 6 -0.04 -0.01 0.00 0.01 0.00 -0.05 -0.02 -0.01 0.05 3 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 0.03 0.11 -0.04 0.03 0.04 -0.13 0.08 0.09 8 1 -0.12 0.03 0.11 -0.04 -0.03 -0.04 0.13 0.08 0.09 9 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.07 -0.01 -0.01 -0.10 0.01 -0.69 -0.09 0.01 -0.68 14 1 -0.07 -0.01 -0.01 -0.10 -0.01 0.69 0.09 0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6654 3076.0031 3166.1343 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0542 6.4004 IR Inten -- 25.3476 42.0123 0.2009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 2 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.52 -0.33 -0.28 0.54 -0.35 -0.30 -0.02 0.01 0.01 8 1 -0.53 -0.34 -0.29 0.53 0.34 0.29 0.02 0.01 0.01 9 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 12 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 13 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 14 1 0.03 0.01 -0.16 -0.02 -0.01 0.04 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2220 3187.7078 3197.0718 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6161 IR Inten -- 7.3370 58.2516 23.5288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.04 0.00 4 6 -0.03 0.02 0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 5 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 0.00 7 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 8 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 10 1 0.35 -0.19 -0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 11 1 0.35 0.19 0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.02512 358.00912 674.90059 X 1.00000 -0.00017 0.00000 Y 0.00017 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24260 0.24193 0.12834 Rotational constants (GHZ): 5.05494 5.04105 2.67408 Zero-point vibrational energy 322398.9 (Joules/Mol) 77.05519 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.39 433.09 691.92 747.30 823.80 (Kelvin) 970.83 1101.00 1124.65 1235.61 1349.78 1397.38 1399.30 1423.34 1456.95 1515.69 1551.04 1701.44 1728.21 1745.89 1842.96 1970.87 1984.69 2040.88 2094.89 2156.81 2173.41 2387.61 2480.89 4287.26 4303.33 4425.19 4425.68 4555.36 4565.55 4586.39 4599.87 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127973 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094538 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.344 Vibration 1 0.633 1.855 2.234 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.327905D-43 -43.484252 -100.126190 Total V=0 0.994319D+13 12.997526 29.927909 Vib (Bot) 0.110761D-55 -55.955614 -128.842563 Vib (Bot) 1 0.105741D+01 0.024242 0.055819 Vib (Bot) 2 0.631427D+00 -0.199677 -0.459773 Vib (Bot) 3 0.347498D+00 -0.459048 -1.056997 Vib (Bot) 4 0.310938D+00 -0.507326 -1.168162 Vib (Bot) 5 0.268114D+00 -0.571681 -1.316343 Vib (V=0) 0.335864D+01 0.526163 1.211535 Vib (V=0) 1 0.166966D+01 0.222629 0.512621 Vib (V=0) 2 0.130542D+01 0.115750 0.266524 Vib (V=0) 3 0.110890D+01 0.044891 0.103365 Vib (V=0) 4 0.108880D+01 0.036947 0.085074 Vib (V=0) 5 0.106735D+01 0.028307 0.065178 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105139D+06 5.021763 11.563036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005313 -0.000033732 -0.000009288 2 6 0.000004949 0.000033863 0.000008280 3 6 -0.000010139 0.000001250 0.000015820 4 6 -0.000001445 -0.000002587 0.000001929 5 6 -0.000002924 0.000002629 -0.000001843 6 6 -0.000009540 -0.000001065 -0.000015881 7 1 0.000002543 0.000003759 0.000003561 8 1 0.000002921 -0.000003780 -0.000003301 9 1 0.000001245 0.000000542 0.000001269 10 1 -0.000000156 -0.000000007 -0.000000344 11 1 0.000000384 -0.000000165 0.000000322 12 1 0.000001169 -0.000000446 -0.000001220 13 1 0.000002872 0.000001225 0.000009336 14 1 0.000002807 -0.000001487 -0.000008638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033863 RMS 0.000009100 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025285 RMS 0.000004635 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00707 0.01187 0.01705 0.01804 Eigenvalues --- 0.02547 0.02637 0.03804 0.04124 0.04525 Eigenvalues --- 0.05235 0.07532 0.08053 0.09377 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18102 Eigenvalues --- 0.18336 0.20183 0.25975 0.27274 0.28420 Eigenvalues --- 0.31772 0.31908 0.32923 0.33641 0.33922 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56512 Eigenvalues --- 0.57607 Angle between quadratic step and forces= 74.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035649 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90939 0.00003 0.00000 0.00017 0.00017 2.90955 R2 2.85785 -0.00001 0.00000 -0.00006 -0.00006 2.85779 R3 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R4 2.08561 -0.00001 0.00000 -0.00004 -0.00004 2.08557 R5 2.85785 -0.00001 0.00000 -0.00006 -0.00006 2.85779 R6 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07183 R7 2.08561 -0.00001 0.00000 -0.00004 -0.00004 2.08557 R8 2.53852 0.00000 0.00000 -0.00001 -0.00001 2.53851 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.77264 0.00000 0.00000 0.00000 0.00000 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53852 0.00000 0.00000 -0.00001 -0.00001 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.95303 0.00000 0.00000 0.00014 0.00014 1.95317 A2 1.91900 0.00000 0.00000 -0.00011 -0.00011 1.91889 A3 1.91173 0.00000 0.00000 0.00001 0.00001 1.91174 A4 1.93492 0.00000 0.00000 -0.00003 -0.00003 1.93489 A5 1.89248 0.00000 0.00000 -0.00002 -0.00002 1.89247 A6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84951 A7 1.95303 0.00000 0.00000 0.00014 0.00014 1.95317 A8 1.91900 0.00000 0.00000 -0.00010 -0.00010 1.91889 A9 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A10 1.93492 0.00000 0.00000 -0.00003 -0.00003 1.93489 A11 1.89248 0.00000 0.00000 -0.00002 -0.00002 1.89247 A12 1.84951 0.00000 0.00000 0.00000 0.00000 1.84951 A13 2.10145 0.00000 0.00000 0.00006 0.00006 2.10151 A14 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A15 2.10851 0.00000 0.00000 -0.00003 -0.00003 2.10848 A16 2.10685 0.00000 0.00000 0.00004 0.00004 2.10689 A17 2.10711 0.00000 0.00000 -0.00002 -0.00002 2.10709 A18 2.06905 0.00000 0.00000 -0.00002 -0.00002 2.06903 A19 2.10684 0.00000 0.00000 0.00004 0.00004 2.10689 A20 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06903 A21 2.10711 0.00000 0.00000 -0.00002 -0.00002 2.10709 A22 2.10145 0.00000 0.00000 0.00006 0.00006 2.10151 A23 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A24 2.10851 0.00000 0.00000 -0.00003 -0.00003 2.10848 D1 0.73719 0.00000 0.00000 -0.00070 -0.00070 0.73649 D2 2.89545 0.00000 0.00000 -0.00071 -0.00071 2.89474 D3 -1.36206 0.00000 0.00000 -0.00077 -0.00077 -1.36283 D4 2.89546 0.00000 0.00000 -0.00072 -0.00072 2.89474 D5 -1.22946 0.00000 0.00000 -0.00073 -0.00073 -1.23019 D6 0.79621 0.00000 0.00000 -0.00079 -0.00079 0.79542 D7 -1.36206 0.00000 0.00000 -0.00077 -0.00077 -1.36283 D8 0.79621 0.00000 0.00000 -0.00079 -0.00079 0.79542 D9 2.82188 0.00000 0.00000 -0.00084 -0.00084 2.82103 D10 -0.52538 0.00001 0.00000 0.00051 0.00051 -0.52487 D11 2.68513 0.00000 0.00000 0.00042 0.00042 2.68555 D12 -2.67467 0.00001 0.00000 0.00057 0.00057 -2.67410 D13 0.53584 0.00000 0.00000 0.00048 0.00048 0.53632 D14 1.58506 0.00000 0.00000 0.00060 0.00060 1.58566 D15 -1.48761 0.00000 0.00000 0.00050 0.00050 -1.48711 D16 -0.52538 0.00001 0.00000 0.00051 0.00051 -0.52487 D17 2.68513 0.00000 0.00000 0.00042 0.00042 2.68555 D18 -2.67466 0.00001 0.00000 0.00057 0.00057 -2.67410 D19 0.53585 0.00000 0.00000 0.00047 0.00047 0.53632 D20 1.58507 0.00000 0.00000 0.00059 0.00059 1.58566 D21 -1.48761 0.00000 0.00000 0.00050 0.00050 -1.48711 D22 0.03381 0.00000 0.00000 -0.00005 -0.00005 0.03376 D23 -3.08721 0.00000 0.00000 -0.00008 -0.00008 -3.08729 D24 3.10500 0.00000 0.00000 0.00005 0.00005 3.10504 D25 -0.01603 0.00000 0.00000 0.00002 0.00002 -0.01601 D26 0.24085 0.00000 0.00000 -0.00020 -0.00020 0.24065 D27 -2.92087 0.00000 0.00000 -0.00017 -0.00017 -2.92104 D28 -2.92088 0.00000 0.00000 -0.00017 -0.00017 -2.92104 D29 0.20059 0.00000 0.00000 -0.00014 -0.00014 0.20045 D30 0.03381 0.00000 0.00000 -0.00005 -0.00005 0.03376 D31 3.10500 0.00000 0.00000 0.00005 0.00005 3.10504 D32 -3.08721 0.00000 0.00000 -0.00007 -0.00007 -3.08729 D33 -0.01603 0.00000 0.00000 0.00002 0.00002 -0.01601 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.556982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1037 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1037 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9003 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9507 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.5341 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8626 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.4313 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9692 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9002 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.9505 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.5345 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.8626 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.4313 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.9692 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.404 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6675 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8087 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7134 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7284 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.548 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7132 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5481 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7284 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4039 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6675 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8086 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 42.2378 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8973 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -78.0404 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 165.8975 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.443 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 45.6193 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -78.0402 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 45.6193 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 161.6816 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -30.1022 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 153.8466 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -153.2474 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 30.7013 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 90.8173 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -85.2339 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -30.102 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 153.8466 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -153.247 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 30.7017 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 90.8178 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -85.2336 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 1.9371 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -176.8842 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 177.9031 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.9182 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 13.7996 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -167.3536 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -167.3538 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 11.4929 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9372 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 177.9031 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -176.8843 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 15:13:36 2016.