Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12784. 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 22-Mar-2018 ****************************************** %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Exercise 2\Starting Materia ls\Starting Materials\Cyclohexadiene Opt B3LYP 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 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 -0.11372 -1.42509 -0.06428 C -1.2602 -0.72618 -0.10414 C -1.26021 0.72616 0.10414 C -0.11374 1.42509 0.06428 C 1.19532 0.73153 -0.23977 C 1.19533 -0.73152 0.23977 H -0.11571 -2.50627 -0.18481 H -2.211 -1.22705 -0.27251 H -2.21102 1.22702 0.27251 H -0.11575 2.50627 0.18482 H 1.36138 0.7624 -1.33041 H 1.3614 -0.76238 1.33041 H 2.03699 -1.27217 -0.2089 H 2.03697 1.27221 0.20889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 estimate D2E/DX2 ! ! R2 R(1,6) 1.5123 estimate D2E/DX2 ! ! R3 R(1,7) 1.0879 estimate D2E/DX2 ! ! R4 R(2,3) 1.4672 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.3433 estimate D2E/DX2 ! ! R7 R(3,9) 1.0878 estimate D2E/DX2 ! ! R8 R(4,5) 1.5123 estimate D2E/DX2 ! ! R9 R(4,10) 1.0879 estimate D2E/DX2 ! ! R10 R(5,6) 1.5396 estimate D2E/DX2 ! ! R11 R(5,11) 1.1036 estimate D2E/DX2 ! ! R12 R(5,14) 1.0964 estimate D2E/DX2 ! ! R13 R(6,12) 1.1036 estimate D2E/DX2 ! ! R14 R(6,13) 1.0964 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4052 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8128 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.6628 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7181 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.7326 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.539 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.7181 estimate D2E/DX2 ! ! A8 A(2,3,9) 118.539 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.7327 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4052 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.8128 estimate D2E/DX2 ! ! A12 A(5,4,10) 118.6629 estimate D2E/DX2 ! ! A13 A(4,5,6) 111.9122 estimate D2E/DX2 ! ! A14 A(4,5,11) 108.4267 estimate D2E/DX2 ! ! A15 A(4,5,14) 110.8587 estimate D2E/DX2 ! ! A16 A(6,5,11) 109.5339 estimate D2E/DX2 ! ! A17 A(6,5,14) 109.9477 estimate D2E/DX2 ! ! A18 A(11,5,14) 105.9684 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.9121 estimate D2E/DX2 ! ! A20 A(1,6,12) 108.4268 estimate D2E/DX2 ! ! A21 A(1,6,13) 110.8586 estimate D2E/DX2 ! ! A22 A(5,6,12) 109.5342 estimate D2E/DX2 ! ! A23 A(5,6,13) 109.9476 estimate D2E/DX2 ! ! A24 A(12,6,13) 105.9683 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.9267 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -176.891 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 177.9053 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.9124 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -30.0612 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 90.8627 estimate D2E/DX2 ! ! D7 D(2,1,6,13) -153.208 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 153.8747 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -85.2013 estimate D2E/DX2 ! ! D10 D(7,1,6,13) 30.728 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 13.7932 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -167.3632 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -167.3636 estimate D2E/DX2 ! ! D14 D(8,2,3,9) 11.4799 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 1.9269 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 177.9057 estimate D2E/DX2 ! ! D17 D(9,3,4,5) -176.8912 estimate D2E/DX2 ! ! D18 D(9,3,4,10) -0.9124 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -30.0614 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 90.8623 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -153.2083 estimate D2E/DX2 ! ! D22 D(10,4,5,6) 153.8744 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -85.202 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 30.7274 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 42.1858 estimate D2E/DX2 ! ! D26 D(4,5,6,12) -78.0941 estimate D2E/DX2 ! ! D27 D(4,5,6,13) 165.8464 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -78.0939 estimate D2E/DX2 ! ! D29 D(11,5,6,12) 161.6261 estimate D2E/DX2 ! ! D30 D(11,5,6,13) 45.5667 estimate D2E/DX2 ! ! D31 D(14,5,6,1) 165.8466 estimate D2E/DX2 ! ! D32 D(14,5,6,12) 45.5667 estimate D2E/DX2 ! ! D33 D(14,5,6,13) -70.4927 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 -0.113717 -1.425093 -0.064275 2 6 0 -1.260200 -0.726183 -0.104137 3 6 0 -1.260211 0.726164 0.104136 4 6 0 -0.113739 1.425092 0.064276 5 6 0 1.195322 0.731534 -0.239766 6 6 0 1.195334 -0.731515 0.239766 7 1 0 -0.115708 -2.506273 -0.184814 8 1 0 -2.211000 -1.227050 -0.272511 9 1 0 -2.211019 1.227015 0.272514 10 1 0 -0.115746 2.506271 0.184821 11 1 0 1.361381 0.762400 -1.330406 12 1 0 1.361398 -0.762383 1.330405 13 1 0 2.036987 -1.272174 -0.208897 14 1 0 2.036968 1.272206 0.208892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343312 0.000000 3 C 2.443505 1.467205 0.000000 4 C 2.853083 2.443506 1.343312 0.000000 5 C 2.528917 2.858832 2.479504 1.512318 0.000000 6 C 1.512318 2.479505 2.858833 2.528917 1.539631 7 H 1.087880 2.117803 3.441225 3.939249 3.493596 8 H 2.116880 1.087768 2.204747 3.397909 3.929396 9 H 3.397908 2.204746 1.087768 2.116880 3.480099 10 H 3.939248 3.441225 2.117803 1.087880 2.246968 11 H 2.926453 3.254582 2.988640 2.135481 1.103641 12 H 2.135481 2.988645 3.254588 2.926458 2.173662 13 H 2.160978 3.343729 3.868186 3.460562 2.173522 14 H 3.460562 3.868186 3.343729 2.160979 1.096352 6 7 8 9 10 6 C 0.000000 7 H 2.246968 0.000000 8 H 3.480100 2.456492 0.000000 9 H 3.929396 4.305452 2.513859 0.000000 10 H 3.493595 5.026154 4.305453 2.456492 0.000000 11 H 2.173659 3.765421 4.223619 3.943002 2.742062 12 H 1.103641 2.742058 3.943004 4.223624 3.765424 13 H 1.096353 2.481467 4.248703 4.952096 4.366454 14 H 2.173522 4.366454 4.952097 4.248704 2.481466 11 12 13 14 11 H 0.000000 12 H 3.066737 0.000000 13 H 2.419446 1.756633 0.000000 14 H 1.756633 2.419450 2.578452 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 -0.113720 1.425093 0.064275 2 6 0 -1.260201 0.726181 0.104137 3 6 0 -1.260209 -0.726166 -0.104136 4 6 0 -0.113736 -1.425092 -0.064276 5 6 0 1.195324 -0.731531 0.239766 6 6 0 1.195333 0.731518 -0.239766 7 1 0 -0.115713 2.506273 0.184814 8 1 0 -2.211002 1.227046 0.272511 9 1 0 -2.211016 -1.227019 -0.272514 10 1 0 -0.115741 -2.506271 -0.184821 11 1 0 1.361383 -0.762397 1.330406 12 1 0 1.361397 0.762386 -1.330405 13 1 0 2.036985 1.272178 0.208897 14 1 0 2.036971 -1.272202 -0.208892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546355 5.0410242 2.6738191 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.214899196217 2.693035308738 0.121462318985 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.214899196217 2.693035308738 0.121462318985 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.214899196217 2.693035308738 0.121462318985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.214899196217 2.693035308738 0.121462318985 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381435421973 1.372282453369 0.196790582094 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 -2.381435421973 1.372282453369 0.196790582094 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 -2.381435421973 1.372282453369 0.196790582094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381435421973 1.372282453369 0.196790582094 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.381450680919 -1.372255626585 -0.196788348781 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.381450680919 -1.372255626585 -0.196788348781 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.381450680919 -1.372255626585 -0.196788348781 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.381450680919 -1.372255626585 -0.196788348781 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.214929921585 -2.693033769393 -0.121463865124 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 -0.214929921585 -2.693033769393 -0.121463865124 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 -0.214929921585 -2.693033769393 -0.121463865124 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.214929921585 -2.693033769393 -0.121463865124 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258834219774 -1.382394109469 0.453092247771 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 2.258834219774 -1.382394109469 0.453092247771 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 2.258834219774 -1.382394109469 0.453092247771 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258834219774 -1.382394109469 0.453092247771 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.258851327711 1.382367819563 -0.453091904184 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.258851327711 1.382367819563 -0.453091904184 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.258851327711 1.382367819563 -0.453091904184 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.258851327711 1.382367819563 -0.453091904184 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.218665756223 4.736169401509 0.349248017316 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 -0.218665756223 4.736169401509 0.349248017316 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.178188935558 2.318780293355 0.514971329992 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 -4.178188935558 2.318780293355 0.514971329992 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.178215499493 -2.318730469008 -0.514976655584 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 -4.178215499493 -2.318730469008 -0.514976655584 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.218718486663 -4.736165987655 -0.349260901813 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 -0.218718486663 -4.736165987655 -0.349260901813 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.572640369159 -1.440721764219 2.514103157341 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 2.572640369159 -1.440721764219 2.514103157341 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.572666690750 1.440700517919 -2.514100924028 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 2.572666690750 1.440700517919 -2.514100924028 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849342938729 2.404068464409 0.394758291775 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 3.849342938729 2.404068464409 0.394758291775 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849316718559 -2.404112913645 -0.394748499557 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 3.849316718559 -2.404112913645 -0.394748499557 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 218.5582778647 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) = -233.418911863 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 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83031 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48284 -0.43744 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36471 -0.32811 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13979 0.14120 Alpha virt. eigenvalues -- 0.15344 0.16854 0.17389 0.19452 0.21217 Alpha virt. eigenvalues -- 0.23455 0.25639 0.26983 0.34215 0.40894 Alpha virt. eigenvalues -- 0.48244 0.48783 0.53095 0.55216 0.58234 Alpha virt. eigenvalues -- 0.58617 0.60162 0.60877 0.63739 0.64309 Alpha virt. eigenvalues -- 0.64835 0.66196 0.72452 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85025 0.85170 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90950 0.91249 0.94334 0.95277 0.96501 Alpha virt. eigenvalues -- 1.06335 1.06650 1.08625 1.16670 1.25071 Alpha virt. eigenvalues -- 1.34538 1.38589 1.41091 1.50863 1.51744 Alpha virt. eigenvalues -- 1.57904 1.59840 1.70383 1.72752 1.85288 Alpha virt. eigenvalues -- 1.86104 1.90202 1.93359 1.94357 2.00718 Alpha virt. eigenvalues -- 2.03645 2.05494 2.18137 2.18777 2.22652 Alpha virt. eigenvalues -- 2.23830 2.32800 2.38326 2.38956 2.52025 Alpha virt. eigenvalues -- 2.53031 2.55996 2.60915 2.67932 2.69183 Alpha virt. eigenvalues -- 2.74446 2.94600 3.17496 4.09919 4.16098 Alpha virt. eigenvalues -- 4.17205 4.37326 4.38662 4.60246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02270 -0.02477 0.70007 -0.68639 -0.11389 2 2S 0.00084 -0.00113 0.03482 -0.03415 -0.00614 3 2PX -0.00013 0.00007 0.00008 -0.00010 0.00020 4 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 5 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 6 3S 0.00313 -0.00424 -0.01061 0.01061 0.00523 7 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 8 3PY -0.00130 0.00170 0.00189 -0.00160 -0.00154 9 3PZ -0.00036 0.00042 0.00039 -0.00025 -0.00013 10 4XX -0.00050 0.00047 -0.00645 0.00640 0.00087 11 4YY -0.00030 0.00034 -0.00653 0.00641 0.00094 12 4ZZ -0.00041 0.00031 -0.00672 0.00658 0.00096 13 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 14 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 C 1S 0.00112 -0.00184 0.11466 -0.10007 0.69268 17 2S -0.00011 -0.00020 0.00520 -0.00463 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 20 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 0.00227 0.00257 -0.00297 -0.00823 22 3PX 0.00016 0.00101 0.00167 -0.00201 -0.00130 23 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 24 3PZ 0.00002 -0.00014 -0.00023 0.00017 0.00014 25 4XX 0.00000 -0.00005 -0.00124 0.00112 -0.00652 26 4YY 0.00001 0.00000 -0.00130 0.00112 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00125 0.00105 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.00112 0.00184 0.11239 0.10261 0.69262 32 2S -0.00011 0.00020 0.00510 0.00475 0.03442 33 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00251 0.00303 -0.00822 37 3PX 0.00016 -0.00101 0.00163 0.00205 -0.00130 38 3PY -0.00033 -0.00138 -0.00028 -0.00034 0.00074 39 3PZ -0.00002 -0.00014 0.00022 0.00018 -0.00014 40 4XX 0.00000 0.00005 -0.00122 -0.00115 -0.00652 41 4YY 0.00001 0.00000 -0.00128 -0.00115 -0.00680 42 4ZZ -0.00011 0.00004 -0.00122 -0.00108 -0.00677 43 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 44 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 45 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 46 4 C 1S 0.02269 0.02479 0.68455 0.70187 -0.11388 47 2S 0.00084 0.00113 0.03405 0.03492 -0.00614 48 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 49 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 50 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 51 3S 0.00313 0.00424 -0.01037 -0.01085 0.00523 52 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 53 3PY 0.00130 0.00170 -0.00186 -0.00165 0.00153 54 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 55 4XX -0.00050 -0.00047 -0.00631 -0.00654 0.00087 56 4YY -0.00030 -0.00034 -0.00639 -0.00655 0.00094 57 4ZZ -0.00041 -0.00031 -0.00657 -0.00673 0.00096 58 4XY -0.00007 -0.00012 -0.00011 -0.00009 0.00001 59 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 60 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 61 5 C 1S 0.70152 0.70206 -0.02250 -0.02517 0.00256 62 2S 0.03530 0.03573 -0.00136 -0.00126 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 65 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 66 3S -0.01090 -0.01837 0.00277 0.00306 -0.00067 67 3PX 0.00104 0.00116 -0.00162 -0.00118 0.00021 68 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 69 3PZ -0.00020 0.00101 0.00015 -0.00065 0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 73 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 74 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.70195 -0.70163 -0.02306 0.02466 0.00256 77 2S 0.03532 -0.03571 -0.00138 0.00123 0.00008 78 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 79 2PY 0.00001 0.00005 0.00005 0.00013 -0.00001 80 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 81 3S -0.01091 0.01836 0.00284 -0.00299 -0.00067 82 3PX 0.00104 -0.00116 -0.00165 0.00115 0.00021 83 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 84 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 85 4XX -0.00643 0.00622 -0.00002 -0.00001 0.00004 86 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 87 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 88 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 89 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 90 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 91 7 H 1S -0.00007 0.00005 -0.00031 0.00027 0.00003 92 2S 0.00037 -0.00020 0.00096 -0.00108 0.00009 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 96 2S 0.00013 -0.00033 0.00050 0.00042 0.00116 97 10 H 1S -0.00007 -0.00005 -0.00030 -0.00028 0.00003 98 2S 0.00037 0.00020 0.00094 0.00110 0.00009 99 11 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 101 12 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 102 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83031 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10169 -0.09271 0.01520 0.12679 -0.01449 2 2S 0.00549 0.17663 -0.02995 -0.24688 0.02808 3 2PX -0.00015 -0.01120 0.10977 0.02206 -0.16967 4 2PY -0.00014 -0.05461 0.01063 0.02039 -0.00573 5 2PZ 0.00001 -0.00628 -0.01061 0.00577 0.03165 6 3S -0.00799 0.11313 -0.02381 -0.19780 0.04087 7 3PX 0.00095 0.00119 0.01982 -0.00003 -0.04194 8 3PY 0.00296 -0.00356 0.00227 -0.00033 -0.00747 9 3PZ 0.00020 -0.00043 -0.00184 0.00085 0.00808 10 4XX -0.00065 0.00303 0.00195 -0.00255 -0.00213 11 4YY -0.00076 0.00222 -0.00019 -0.00092 0.00025 12 4ZZ -0.00087 -0.00972 0.00191 0.01192 -0.00209 13 4XY 0.00005 0.00075 -0.00968 -0.00131 0.00816 14 4XZ -0.00003 -0.00182 -0.00154 0.00233 0.00231 15 4YZ 0.00001 0.00156 0.00077 -0.00205 -0.00182 16 2 C 1S -0.69475 -0.09472 0.10588 0.07315 -0.07804 17 2S -0.03505 0.18078 -0.20689 -0.14545 0.15889 18 2PX -0.00018 0.05349 0.00091 -0.06342 0.00988 19 2PY 0.00030 -0.02014 0.03760 -0.08559 0.09619 20 2PZ 0.00005 -0.00799 0.00638 -0.00081 0.01613 21 3S 0.01718 0.11810 -0.15156 -0.09248 0.11542 22 3PX 0.00370 0.00463 0.00866 0.01138 -0.02713 23 3PY -0.00300 -0.00393 0.00713 -0.02163 0.03017 24 3PZ -0.00070 -0.00060 0.00036 -0.00230 0.00819 25 4XX 0.00623 0.00269 0.00132 -0.00646 0.00335 26 4YY 0.00607 0.00294 -0.00518 0.00708 -0.00683 27 4ZZ 0.00651 -0.01015 0.01031 0.00654 -0.00636 28 4XY -0.00015 0.00048 0.00094 -0.00506 -0.00048 29 4XZ -0.00001 -0.00140 0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 0.00033 -0.00010 31 3 C 1S 0.69482 -0.09472 0.10588 -0.07316 0.07804 32 2S 0.03505 0.18078 -0.20688 0.14547 -0.15889 33 2PX 0.00018 0.05349 0.00091 0.06342 -0.00988 34 2PY 0.00030 0.02014 -0.03760 -0.08558 0.09619 35 2PZ 0.00005 0.00799 -0.00638 -0.00081 0.01613 36 3S -0.01718 0.11810 -0.15156 0.09249 -0.11542 37 3PX -0.00370 0.00463 0.00866 -0.01139 0.02713 38 3PY -0.00300 0.00393 -0.00713 -0.02163 0.03017 39 3PZ -0.00070 0.00060 -0.00036 -0.00230 0.00819 40 4XX -0.00624 0.00269 0.00132 0.00646 -0.00335 41 4YY -0.00607 0.00294 -0.00518 -0.00708 0.00683 42 4ZZ -0.00651 -0.01015 0.01031 -0.00654 0.00636 43 4XY -0.00015 -0.00048 -0.00094 -0.00506 -0.00048 44 4XZ -0.00001 0.00140 -0.00130 0.00131 -0.00073 45 4YZ 0.00008 0.00181 -0.00267 -0.00033 0.00010 46 4 C 1S -0.10170 -0.09271 0.01519 -0.12679 0.01449 47 2S -0.00549 0.17663 -0.02993 0.24689 -0.02808 48 2PX 0.00015 -0.01120 0.10977 -0.02207 0.16967 49 2PY -0.00014 0.05461 -0.01063 0.02039 -0.00573 50 2PZ 0.00001 0.00628 0.01061 0.00577 0.03165 51 3S 0.00799 0.11313 -0.02379 0.19780 -0.04087 52 3PX -0.00095 0.00119 0.01982 0.00003 0.04194 53 3PY 0.00296 0.00356 -0.00227 -0.00033 -0.00747 54 3PZ 0.00020 0.00043 0.00184 0.00085 0.00808 55 4XX 0.00065 0.00303 0.00195 0.00255 0.00213 56 4YY 0.00076 0.00222 -0.00019 0.00092 -0.00025 57 4ZZ 0.00087 -0.00972 0.00190 -0.01192 0.00209 58 4XY 0.00005 -0.00075 0.00968 -0.00131 0.00816 59 4XZ -0.00003 0.00182 0.00154 0.00233 0.00231 60 4YZ -0.00001 0.00156 0.00077 0.00205 0.00182 61 5 C 1S 0.00186 -0.08894 -0.11097 -0.06272 -0.10245 62 2S 0.00027 0.16567 0.21508 0.12105 0.20646 63 2PX 0.00004 -0.03692 0.02490 -0.04251 0.01912 64 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09803 65 2PZ -0.00001 -0.01381 -0.01051 -0.00032 0.04013 66 3S -0.00313 0.13094 0.18365 0.10489 0.20505 67 3PX 0.00096 -0.00842 0.01144 -0.00690 0.00976 68 3PY -0.00038 0.00474 0.00567 -0.01381 -0.03516 69 3PZ 0.00051 0.00131 -0.00141 0.00217 0.01681 70 4XX 0.00009 0.00171 -0.00510 0.00599 0.00011 71 4YY 0.00005 0.00109 0.00325 -0.00634 -0.01019 72 4ZZ 0.00003 -0.00287 0.00019 -0.00082 0.00339 73 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 74 4XZ -0.00002 0.00126 -0.00145 0.00135 -0.00163 75 4YZ 0.00004 -0.00109 -0.00195 0.00304 0.00532 76 6 C 1S -0.00186 -0.08894 -0.11096 0.06272 0.10245 77 2S -0.00027 0.16567 0.21507 -0.12107 -0.20646 78 2PX -0.00004 -0.03692 0.02491 0.04251 -0.01912 79 2PY 0.00000 -0.01987 -0.04046 -0.06396 -0.09803 80 2PZ -0.00001 0.01381 0.01051 -0.00032 0.04013 81 3S 0.00313 0.13094 0.18364 -0.10490 -0.20505 82 3PX -0.00096 -0.00842 0.01144 0.00690 -0.00976 83 3PY -0.00038 -0.00474 -0.00567 -0.01380 -0.03516 84 3PZ 0.00051 -0.00131 0.00141 0.00217 0.01681 85 4XX -0.00009 0.00171 -0.00510 -0.00599 -0.00011 86 4YY -0.00005 0.00109 0.00325 0.00634 0.01019 87 4ZZ -0.00003 -0.00287 0.00019 0.00082 -0.00339 88 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 89 4XZ -0.00002 -0.00126 0.00145 0.00135 -0.00163 90 4YZ -0.00004 -0.00109 -0.00195 -0.00304 -0.00532 91 7 H 1S -0.00006 0.03672 -0.00650 -0.07585 0.00979 92 2S -0.00021 0.00377 -0.00150 -0.01736 0.00453 93 8 H 1S 0.00029 0.03726 -0.06327 -0.04173 0.07657 94 2S -0.00046 0.00411 -0.01426 -0.00203 0.02252 95 9 H 1S -0.00029 0.03726 -0.06326 0.04174 -0.07657 96 2S 0.00046 0.00411 -0.01426 0.00203 -0.02252 97 10 H 1S 0.00006 0.03672 -0.00650 0.07586 -0.00979 98 2S 0.00021 0.00377 -0.00150 0.01736 -0.00453 99 11 H 1S 0.00009 0.04333 0.06718 0.03748 0.09614 100 2S -0.00010 0.00153 0.01503 0.00566 0.03500 101 12 H 1S -0.00009 0.04333 0.06717 -0.03749 -0.09614 102 2S 0.00010 0.00153 0.01503 -0.00566 -0.03500 103 13 H 1S -0.00007 0.04002 0.07234 -0.03993 -0.09786 104 2S -0.00016 0.00579 0.01531 -0.00892 -0.03809 105 14 H 1S 0.00007 0.04002 0.07235 0.03993 0.09786 106 2S 0.00016 0.00579 0.01531 0.00892 0.03809 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50040 -0.48284 -0.43744 -0.41428 1 1 C 1S -0.10330 0.00587 -0.05685 0.03451 -0.00301 2 2S 0.21140 -0.01186 0.11852 -0.07089 0.00600 3 2PX -0.00130 0.00198 0.08360 0.03739 0.27039 4 2PY 0.07476 -0.20787 0.10831 -0.03176 0.04614 5 2PZ 0.00629 -0.02123 0.04345 0.07500 -0.05636 6 3S 0.17231 -0.02910 0.11520 -0.10354 0.02991 7 3PX 0.00832 0.00588 0.03555 0.01072 0.08444 8 3PY 0.04483 -0.06814 0.04817 -0.00746 0.00274 9 3PZ 0.00378 -0.00618 0.01986 0.03947 -0.02421 10 4XX -0.00763 -0.00299 -0.01061 0.00990 -0.00255 11 4YY 0.00451 -0.00144 0.00980 -0.00515 0.00418 12 4ZZ -0.00833 -0.00009 -0.00559 0.00069 0.00051 13 4XY -0.00053 0.00132 -0.00227 -0.00107 -0.00536 14 4XZ -0.00060 0.00044 0.00314 0.00206 -0.00206 15 4YZ 0.00167 -0.00065 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0.02456 -0.02477 -0.00564 -0.06887 32 2S 0.17488 -0.14717 0.12659 -0.13328 0.12443 33 2PX -0.12399 -0.37527 0.23982 -0.30259 0.09639 34 2PY 0.13859 0.31762 -0.01366 0.35999 0.04085 35 2PZ -0.01320 0.00273 0.03285 0.01327 0.02555 36 3S -2.09348 -0.94255 1.05539 0.01314 2.08219 37 3PX -1.34491 -0.45185 0.44046 -0.82573 0.83790 38 3PY -0.04634 0.18405 -0.47841 1.51797 0.76012 39 3PZ -0.14146 -0.05024 0.03191 0.18291 0.17163 40 4XX -0.43876 -0.12540 0.52438 -0.62320 -0.35868 41 4YY 0.17962 -0.18109 -0.26219 0.51638 0.48613 42 4ZZ 0.31702 0.24981 -0.17412 0.05178 -0.32937 43 4XY 0.20394 0.44655 -0.15827 0.51981 -0.64353 44 4XZ -0.11673 -0.06736 0.11400 0.02465 -0.09498 45 4YZ 0.03510 0.15402 -0.02036 0.11112 0.10125 46 4 C 1S -0.05542 -0.04869 -0.01037 -0.00075 0.04236 47 2S -0.03671 0.17416 -0.02891 0.20470 -0.07114 48 2PX -0.14522 -0.26498 0.33599 -0.40733 0.19731 49 2PY 0.19888 0.19960 -0.07914 0.19578 -0.08635 50 2PZ 0.01224 0.01305 0.02644 -0.02099 0.00515 51 3S 2.47204 1.09143 -0.24814 0.62063 -1.60265 52 3PX -0.07853 -0.46476 1.06720 -1.32672 -0.20341 53 3PY 0.93241 0.43724 -0.04560 -0.01343 -0.79308 54 3PZ 0.17282 0.04096 0.09413 -0.26711 -0.12206 55 4XX 0.20731 0.69291 0.20756 0.12671 -0.60750 56 4YY 0.20400 -0.40986 -0.35493 0.05614 0.49057 57 4ZZ -0.36977 -0.37168 0.02416 -0.08764 0.19480 58 4XY -0.02919 -0.36434 0.71635 -0.67282 -0.03181 59 4XZ 0.01007 -0.02216 0.13976 -0.04586 -0.16757 60 4YZ 0.12055 -0.02315 -0.00459 -0.10212 0.02276 61 5 C 1S -0.02138 0.01297 0.04020 -0.00247 -0.04095 62 2S 0.13769 -0.05104 -0.06138 0.00521 -0.03384 63 2PX 0.10114 0.07696 0.18145 -0.12319 -0.11873 64 2PY 0.24721 0.08383 0.09261 -0.14704 -0.06035 65 2PZ -0.05275 0.02014 0.04124 0.00253 -0.03271 66 3S -0.26505 -0.13166 -0.78729 0.30352 1.33106 67 3PX 0.55001 0.08263 0.40483 -0.48245 -0.35077 68 3PY 0.71747 -0.08257 0.28718 -0.69094 -0.00542 69 3PZ -0.03589 -0.11119 0.15965 0.06740 -0.17211 70 4XX -0.56397 0.12106 -0.18332 0.33505 -0.04197 71 4YY 0.60429 -0.17977 0.07473 -0.32348 0.06793 72 4ZZ -0.13358 0.13031 0.18107 -0.00170 -0.12526 73 4XY -0.09433 -0.18075 -0.34364 0.14868 0.35471 74 4XZ -0.09996 -0.11254 -0.20279 0.08913 0.04019 75 4YZ -0.35678 -0.17951 -0.05317 0.18023 0.00538 76 6 C 1S 0.02138 0.01297 0.04020 0.00247 0.04095 77 2S -0.13770 -0.05103 -0.06138 -0.00521 0.03384 78 2PX -0.10113 0.07696 0.18145 0.12318 0.11873 79 2PY 0.24721 -0.08384 -0.09261 -0.14704 -0.06035 80 2PZ -0.05275 -0.02014 -0.04124 0.00253 -0.03271 81 3S 0.26503 -0.13167 -0.78729 -0.30352 -1.33107 82 3PX -0.54999 0.08265 0.40483 0.48244 0.35076 83 3PY 0.71747 0.08254 -0.28719 -0.69094 -0.00543 84 3PZ -0.03589 0.11119 -0.15965 0.06740 -0.17212 85 4XX 0.56397 0.12104 -0.18332 -0.33505 0.04198 86 4YY -0.60430 -0.17974 0.07473 0.32348 -0.06794 87 4ZZ 0.13359 0.13031 0.18107 0.00170 0.12526 88 4XY -0.09433 0.18075 0.34365 0.14869 0.35470 89 4XZ -0.09995 0.11254 0.20279 0.08913 0.04018 90 4YZ 0.35677 -0.17952 -0.05318 -0.18023 -0.00538 91 7 H 1S 0.14762 0.19983 0.17544 0.03482 0.22477 92 2S -0.24623 -0.01987 -0.08345 0.02736 0.03533 93 8 H 1S -0.07218 -0.08629 -0.15652 0.02811 -0.29323 94 2S 0.27446 -0.03592 0.10998 -0.01442 -0.08911 95 9 H 1S 0.07218 -0.08630 -0.15652 -0.02810 0.29323 96 2S -0.27447 -0.03591 0.10998 0.01442 0.08910 97 10 H 1S -0.14761 0.19984 0.17545 -0.03482 -0.22477 98 2S 0.24623 -0.01988 -0.08346 -0.02736 -0.03533 99 11 H 1S 0.06633 -0.01488 -0.01267 -0.03115 -0.01734 100 2S -0.02652 0.05398 -0.02059 -0.00313 -0.02258 101 12 H 1S -0.06633 -0.01488 -0.01267 0.03115 0.01734 102 2S 0.02652 0.05398 -0.02059 0.00313 0.02258 103 13 H 1S -0.10334 -0.08775 -0.07747 0.01830 -0.04305 104 2S -0.03963 0.02025 -0.02448 -0.00972 0.14327 105 14 H 1S 0.10334 -0.08776 -0.07748 -0.01830 0.04305 106 2S 0.03963 0.02025 -0.02448 0.00972 -0.14327 101 102 103 104 105 V V V V V Eigenvalues -- 4.09919 4.16098 4.17205 4.37326 4.38662 1 1 C 1S -0.15430 -0.29764 -0.15018 -0.26761 -0.04991 2 2S 1.08321 1.85279 0.85714 1.52952 0.18182 3 2PX -0.09422 -0.00880 0.16067 0.03697 0.17079 4 2PY -0.06784 0.04937 0.06612 0.14312 0.07330 5 2PZ -0.00089 0.01148 -0.00392 0.01660 -0.01551 6 3S 0.22249 0.87046 0.68230 1.81920 0.47874 7 3PX 0.00207 -0.00413 -0.24104 0.06701 -0.25754 8 3PY 0.02911 -0.03281 -0.14490 -0.44774 -0.17126 9 3PZ -0.01188 -0.00613 -0.02046 -0.08163 0.02370 10 4XX -0.52920 -1.15411 -0.59296 -1.26198 -0.25494 11 4YY -0.60158 -1.15797 -0.61139 -1.03241 -0.19076 12 4ZZ -0.59642 -1.15499 -0.55059 -1.00184 -0.15754 13 4XY 0.04319 -0.03136 -0.15129 -0.00859 -0.14817 14 4XZ -0.00964 0.00203 -0.02210 0.02878 -0.01500 15 4YZ 0.00281 -0.00712 0.03443 -0.01929 -0.00297 16 2 C 1S -0.27955 -0.13917 0.17588 0.08568 0.24334 17 2S 1.84303 0.90974 -0.92978 -0.44105 -1.43544 18 2PX 0.00405 0.10346 0.15550 0.14678 0.11659 19 2PY -0.04553 0.14529 0.06801 0.10168 -0.06251 20 2PZ -0.00595 0.00226 -0.00575 -0.00666 -0.03070 21 3S 0.62347 0.40960 -0.88313 -0.77962 -1.70163 22 3PX -0.03376 0.00578 -0.25715 -0.25125 -0.31451 23 3PY 0.02295 -0.16189 -0.04601 -0.03371 0.16254 24 3PZ 0.00460 -0.00350 0.04074 0.03643 0.05836 25 4XX -1.12464 -0.42550 0.75090 0.44638 1.00284 26 4YY -0.99197 -0.60421 0.59823 0.35782 1.16257 27 4ZZ -1.07987 -0.55313 0.67279 0.29694 0.90422 28 4XY 0.00404 0.05634 0.08100 0.12156 0.10935 29 4XZ 0.00989 0.00126 -0.00352 -0.01644 0.01257 30 4YZ 0.02031 -0.02238 -0.02345 -0.01156 0.02995 31 3 C 1S -0.27955 0.13918 0.17588 0.08568 -0.24334 32 2S 1.84303 -0.90975 -0.92978 -0.44102 1.43544 33 2PX 0.00405 -0.10346 0.15550 0.14678 -0.11660 34 2PY 0.04553 0.14529 -0.06801 -0.10168 -0.06251 35 2PZ 0.00595 0.00226 0.00575 0.00666 -0.03070 36 3S 0.62346 -0.40961 -0.88312 -0.77959 1.70164 37 3PX -0.03377 -0.00578 -0.25714 -0.25125 0.31452 38 3PY -0.02296 -0.16189 0.04602 0.03372 0.16253 39 3PZ -0.00461 -0.00350 -0.04074 -0.03643 0.05836 40 4XX -1.12463 0.42551 0.75089 0.44636 -1.00285 41 4YY -0.99197 0.60421 0.59823 0.35781 -1.16257 42 4ZZ -1.07987 0.55313 0.67279 0.29693 -0.90422 43 4XY -0.00404 0.05635 -0.08101 -0.12156 0.10935 44 4XZ -0.00989 0.00126 0.00352 0.01644 0.01257 45 4YZ 0.02031 0.02238 -0.02345 -0.01156 -0.02995 46 4 C 1S -0.15430 0.29764 -0.15018 -0.26761 0.04991 47 2S 1.08320 -1.85279 0.85715 1.52952 -0.18184 48 2PX -0.09422 0.00880 0.16067 0.03697 -0.17079 49 2PY 0.06784 0.04937 -0.06613 -0.14312 0.07331 50 2PZ 0.00089 0.01148 0.00392 -0.01660 -0.01551 51 3S 0.22249 -0.87046 0.68230 1.81920 -0.47877 52 3PX 0.00207 0.00413 -0.24104 0.06702 0.25753 53 3PY -0.02910 -0.03280 0.14490 0.44774 -0.17127 54 3PZ 0.01188 -0.00613 0.02046 0.08163 0.02370 55 4XX -0.52919 1.15411 -0.59296 -1.26198 0.25496 56 4YY -0.60157 1.15797 -0.61140 -1.03241 0.19078 57 4ZZ -0.59642 1.15499 -0.55060 -1.00183 0.15756 58 4XY -0.04319 -0.03136 0.15129 0.00859 -0.14817 59 4XZ 0.00964 0.00203 0.02210 -0.02878 -0.01500 60 4YZ 0.00281 0.00712 0.03443 -0.01929 0.00297 61 5 C 1S -0.09194 0.10199 -0.27303 0.21540 0.24994 62 2S 0.56335 -0.45032 1.48944 -1.14873 -1.36341 63 2PX -0.04826 0.04790 0.01424 -0.08873 -0.02108 64 2PY 0.00806 0.06552 0.01958 -0.02440 0.06180 65 2PZ -0.00275 0.02216 -0.01154 -0.00907 -0.02082 66 3S 0.30162 -0.59215 1.05810 -1.36792 -1.65963 67 3PX 0.09419 -0.02898 0.00751 0.27234 -0.00205 68 3PY -0.08625 -0.16028 -0.09272 0.05046 -0.12188 69 3PZ -0.07178 -0.04375 0.03901 -0.06529 0.01078 70 4XX -0.32010 0.24237 -1.00315 0.93034 0.91206 71 4YY -0.31041 0.37269 -0.91090 0.77934 1.07323 72 4ZZ -0.35893 0.38360 -1.05704 0.78613 0.94058 73 4XY 0.04585 -0.07327 0.03002 0.10510 0.00159 74 4XZ 0.01898 -0.03489 0.02540 0.04732 -0.00441 75 4YZ -0.00736 -0.03444 -0.03370 0.07513 -0.06831 76 6 C 1S -0.09194 -0.10199 -0.27303 0.21539 -0.24995 77 2S 0.56336 0.45033 1.48944 -1.14871 1.36343 78 2PX -0.04826 -0.04790 0.01424 -0.08873 0.02108 79 2PY -0.00806 0.06552 -0.01958 0.02440 0.06180 80 2PZ 0.00275 0.02216 0.01154 0.00907 -0.02083 81 3S 0.30163 0.59215 1.05810 -1.36789 1.65965 82 3PX 0.09419 0.02898 0.00751 0.27234 0.00204 83 3PY 0.08625 -0.16027 0.09273 -0.05046 -0.12187 84 3PZ 0.07178 -0.04375 -0.03901 0.06529 0.01078 85 4XX -0.32011 -0.24238 -1.00315 0.93032 -0.91208 86 4YY -0.31041 -0.37269 -0.91090 0.77933 -1.07324 87 4ZZ -0.35893 -0.38361 -1.05704 0.78612 -0.94059 88 4XY -0.04585 -0.07327 -0.03002 -0.10510 0.00159 89 4XZ -0.01898 -0.03489 -0.02540 -0.04732 -0.00441 90 4YZ -0.00736 0.03444 -0.03370 0.07513 0.06831 91 7 H 1S 0.07925 0.12060 0.07725 0.08242 0.02682 92 2S -0.12302 -0.22118 -0.09176 -0.12088 -0.00691 93 8 H 1S 0.12886 0.05294 -0.06421 -0.03156 -0.06773 94 2S -0.24042 -0.07154 0.06767 0.04232 0.14239 95 9 H 1S 0.12886 -0.05294 -0.06421 -0.03156 0.06773 96 2S -0.24042 0.07154 0.06767 0.04232 -0.14238 97 10 H 1S 0.07925 -0.12060 0.07725 0.08242 -0.02682 98 2S -0.12302 0.22118 -0.09176 -0.12088 0.00692 99 11 H 1S 0.06571 -0.01931 0.09780 0.00328 -0.02178 100 2S -0.10007 0.17790 -0.32735 0.21302 0.29342 101 12 H 1S 0.06571 0.01931 0.09780 0.00328 0.02178 102 2S -0.10007 -0.17790 -0.32735 0.21301 -0.29342 103 13 H 1S 0.02293 0.02421 0.08231 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3PX 0.20187 38 3PY 0.20061 39 3PZ 0.43061 40 4XX 0.01006 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74276 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53292 52 3PX 0.18347 53 3PY 0.23507 54 3PZ 0.41583 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70622 64 2PY 0.69363 65 2PZ 0.71190 66 3S 0.59794 67 3PX 0.30106 68 3PY 0.25606 69 3PZ 0.33247 70 4XX 0.00163 71 4YY -0.00284 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00562 75 4YZ 0.00492 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70622 79 2PY 0.69363 80 2PZ 0.71190 81 3S 0.59794 82 3PX 0.30106 83 3PY 0.25605 84 3PZ 0.33247 85 4XX 0.00163 86 4YY -0.00284 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00562 90 4YZ 0.00492 91 7 H 1S 0.53225 92 2S 0.34173 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53343 96 2S 0.34384 97 10 H 1S 0.53225 98 2S 0.34173 99 11 H 1S 0.52575 100 2S 0.32475 101 12 H 1S 0.52575 102 2S 0.32475 103 13 H 1S 0.53050 104 2S 0.32996 105 14 H 1S 0.53050 106 2S 0.32996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934227 0.665132 -0.032210 -0.039839 -0.028044 0.371951 2 C 0.665132 4.826526 0.435960 -0.032210 -0.027373 -0.035419 3 C -0.032210 0.435960 4.826526 0.665132 -0.035419 -0.027373 4 C -0.039839 -0.032210 0.665132 4.934226 0.371952 -0.028044 5 C -0.028044 -0.027373 -0.035419 0.371952 5.031050 0.372931 6 C 0.371951 -0.035419 -0.027373 -0.028044 0.372931 5.031050 7 H 0.361436 -0.035829 0.005069 0.000277 0.003777 -0.051530 8 H -0.050023 0.361584 -0.047887 0.005829 -0.000093 0.006481 9 H 0.005829 -0.047887 0.361584 -0.050023 0.006481 -0.000093 10 H 0.000277 0.005069 -0.035829 0.361436 -0.051530 0.003777 11 H 0.001468 0.003807 -0.007367 -0.041260 0.359880 -0.036893 12 H -0.041259 -0.007366 0.003807 0.001468 -0.036893 0.359880 13 H -0.029607 0.003139 0.000777 0.003797 -0.032904 0.364912 14 H 0.003797 0.000777 0.003139 -0.029606 0.364912 -0.032904 7 8 9 10 11 12 1 C 0.361436 -0.050023 0.005829 0.000277 0.001468 -0.041259 2 C -0.035829 0.361584 -0.047887 0.005069 0.003807 -0.007366 3 C 0.005069 -0.047887 0.361584 -0.035829 -0.007367 0.003807 4 C 0.000277 0.005829 -0.050023 0.361436 -0.041260 0.001468 5 C 0.003777 -0.000093 0.006481 -0.051530 0.359880 -0.036893 6 C -0.051530 0.006481 -0.000093 0.003777 -0.036893 0.359880 7 H 0.600689 -0.008024 -0.000167 0.000013 0.000035 0.002542 8 H -0.008024 0.614994 -0.005106 -0.000167 0.000007 -0.000178 9 H -0.000167 -0.005106 0.614995 -0.008024 -0.000178 0.000007 10 H 0.000013 -0.000167 -0.008024 0.600689 0.002542 0.000035 11 H 0.000035 0.000007 -0.000178 0.002542 0.606491 0.006697 12 H 0.002542 -0.000178 0.000007 0.000035 0.006697 0.606491 13 H -0.004159 -0.000148 0.000009 -0.000140 -0.006985 -0.037748 14 H -0.000140 0.000009 -0.000148 -0.004159 -0.037748 -0.006985 13 14 1 C -0.029607 0.003797 2 C 0.003139 0.000777 3 C 0.000777 0.003139 4 C 0.003797 -0.029606 5 C -0.032904 0.364912 6 C 0.364912 -0.032904 7 H -0.004159 -0.000140 8 H -0.000148 0.000009 9 H 0.000009 -0.000148 10 H -0.000140 -0.004159 11 H -0.006985 -0.037748 12 H -0.037748 -0.006985 13 H 0.599598 -0.000077 14 H -0.000077 0.599597 Mulliken charges: 1 1 C -0.123136 2 C -0.115910 3 C -0.115910 4 C -0.123136 5 C -0.298728 6 C -0.298727 7 H 0.126012 8 H 0.122723 9 H 0.122723 10 H 0.126012 11 H 0.149503 12 H 0.149503 13 H 0.139535 14 H 0.139536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002876 2 C 0.006813 3 C 0.006813 4 C 0.002876 5 C -0.009689 6 C -0.009689 Electronic spatial extent (au): = 508.2611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3777 Y= 0.0000 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2385 YY= -34.5689 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5499 YY= 1.2195 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= 0.4009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8070 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2180 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6602 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9071 YYYY= -295.4603 ZZZZ= -60.8203 XXXY= -0.0001 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 4.1347 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.1082 XXZZ= -65.2249 YYZZ= -67.0439 XXYZ= 2.9991 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185582778647D+02 E-N=-9.769060366349D+02 KE= 2.310703166731D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184922 15.882062 2 O -10.184719 15.887381 3 O -10.181284 15.879029 4 O -10.181279 15.879189 5 O -10.178739 15.878822 6 O -10.178423 15.886175 7 O -0.830306 1.419648 8 O -0.734820 1.480492 9 O -0.734331 1.570664 10 O -0.612572 1.422429 11 O -0.582395 1.404174 12 O -0.500397 0.933241 13 O -0.482836 1.204832 14 O -0.437443 1.017417 15 O -0.414278 1.375247 16 O -0.409564 1.201274 17 O -0.385818 1.195962 18 O -0.364711 1.090198 19 O -0.328110 1.372561 20 O -0.313213 1.333373 21 O -0.299451 1.035140 22 O -0.205540 1.185850 23 V -0.017097 1.275029 24 V 0.087435 1.264550 25 V 0.097603 0.949049 26 V 0.139791 0.930289 27 V 0.141200 1.058602 28 V 0.153436 0.988433 29 V 0.168543 1.270843 30 V 0.173888 1.208655 31 V 0.194524 1.184247 32 V 0.212166 1.077840 33 V 0.234552 1.426803 34 V 0.256388 1.641295 35 V 0.269829 1.467139 36 V 0.342154 1.413744 37 V 0.408944 1.817235 38 V 0.482435 1.628848 39 V 0.487827 1.517287 40 V 0.530953 1.953074 41 V 0.552162 1.763280 42 V 0.582342 1.939141 43 V 0.586169 2.105827 44 V 0.601616 2.225543 45 V 0.608766 2.045271 46 V 0.637394 2.140940 47 V 0.643086 2.560899 48 V 0.648351 1.998275 49 V 0.661962 2.269232 50 V 0.724522 2.229406 51 V 0.734605 2.176193 52 V 0.765697 2.541372 53 V 0.833984 2.578789 54 V 0.850253 2.671249 55 V 0.851705 2.756131 56 V 0.865267 2.638589 57 V 0.876682 2.647876 58 V 0.909495 2.725570 59 V 0.912493 2.524858 60 V 0.943343 2.608214 61 V 0.952767 2.654661 62 V 0.965015 2.506205 63 V 1.063354 2.192685 64 V 1.066500 2.232150 65 V 1.086245 2.134009 66 V 1.166702 2.259625 67 V 1.250708 2.325694 68 V 1.345381 2.443848 69 V 1.385891 2.441971 70 V 1.410912 2.481187 71 V 1.508628 2.637468 72 V 1.517435 2.712559 73 V 1.579035 2.734155 74 V 1.598397 2.740483 75 V 1.703830 2.741803 76 V 1.727524 3.076465 77 V 1.852882 3.098353 78 V 1.861038 3.120771 79 V 1.902021 3.181601 80 V 1.933591 3.448273 81 V 1.943566 3.337556 82 V 2.007182 3.402803 83 V 2.036446 3.319167 84 V 2.054941 3.426096 85 V 2.181369 3.483583 86 V 2.187774 3.599888 87 V 2.226518 3.577747 88 V 2.238297 3.487729 89 V 2.327998 3.649342 90 V 2.383261 3.764819 91 V 2.389564 3.743412 92 V 2.520255 3.898919 93 V 2.530309 4.099731 94 V 2.559965 3.895556 95 V 2.609150 4.085040 96 V 2.679318 4.302137 97 V 2.691827 4.552096 98 V 2.744462 4.443180 99 V 2.946002 4.824754 100 V 3.174958 4.902568 101 V 4.099186 10.157271 102 V 4.160977 10.201484 103 V 4.172051 10.226259 104 V 4.373256 10.217867 105 V 4.386625 10.231126 106 V 4.602461 10.324290 Total kinetic energy from orbitals= 2.310703166731D+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 0.000026738 0.000019128 -0.000007398 2 6 -0.000016511 -0.000006297 0.000007887 3 6 -0.000016965 0.000006361 -0.000007669 4 6 0.000026711 -0.000019359 0.000007667 5 6 -0.000022554 0.000023203 -0.000026927 6 6 -0.000022256 -0.000023781 0.000026317 7 1 -0.000006309 -0.000003499 0.000002338 8 1 0.000009281 -0.000009088 0.000000552 9 1 0.000009431 0.000009118 -0.000000703 10 1 -0.000006343 0.000003686 -0.000002434 11 1 0.000002149 -0.000000948 0.000000444 12 1 0.000002041 0.000001141 -0.000000337 13 1 0.000007093 0.000000583 -0.000003314 14 1 0.000007495 -0.000000248 0.000003578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026927 RMS 0.000013066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015989 RMS 0.000005903 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 --- 0.00563 0.01174 0.01339 0.01547 0.01952 Eigenvalues --- 0.01983 0.02323 0.03782 0.04059 0.05443 Eigenvalues --- 0.05896 0.09166 0.09279 0.09405 0.12011 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20498 Eigenvalues --- 0.20732 0.21999 0.27680 0.30022 0.30478 Eigenvalues --- 0.33283 0.33283 0.34089 0.34089 0.35059 Eigenvalues --- 0.35059 0.35072 0.35072 0.35105 0.53428 Eigenvalues --- 0.55309 RFO step: Lambda=-1.68897865D-08 EMin= 5.63162175D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53849 0.00000 0.00000 0.00001 0.00001 2.53850 R2 2.85787 -0.00002 0.00000 -0.00005 -0.00005 2.85781 R3 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R4 2.77261 0.00001 0.00000 0.00003 0.00003 2.77265 R5 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R6 2.53849 0.00000 0.00000 0.00001 0.00001 2.53850 R7 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R8 2.85787 -0.00002 0.00000 -0.00005 -0.00005 2.85781 R9 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R10 2.90948 0.00002 0.00000 0.00005 0.00005 2.90953 R11 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 R12 2.07181 0.00001 0.00000 0.00002 0.00002 2.07183 R13 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 R14 2.07181 0.00001 0.00000 0.00002 0.00002 2.07183 A1 2.10147 0.00001 0.00000 0.00002 0.00002 2.10149 A2 2.10858 -0.00001 0.00000 -0.00006 -0.00006 2.10852 A3 2.07106 0.00000 0.00000 0.00002 0.00002 2.07108 A4 2.10693 -0.00001 0.00000 -0.00003 -0.00003 2.10690 A5 2.10718 -0.00001 0.00000 -0.00006 -0.00006 2.10712 A6 2.06890 0.00002 0.00000 0.00009 0.00009 2.06899 A7 2.10693 -0.00001 0.00000 -0.00003 -0.00003 2.10690 A8 2.06890 0.00002 0.00000 0.00009 0.00009 2.06899 A9 2.10718 -0.00001 0.00000 -0.00006 -0.00006 2.10712 A10 2.10147 0.00001 0.00000 0.00002 0.00002 2.10149 A11 2.10858 -0.00001 0.00000 -0.00006 -0.00006 2.10852 A12 2.07106 0.00000 0.00000 0.00002 0.00002 2.07108 A13 1.95324 0.00000 0.00000 -0.00005 -0.00005 1.95318 A14 1.89240 0.00000 0.00000 0.00005 0.00005 1.89246 A15 1.93485 0.00000 0.00000 0.00001 0.00001 1.93486 A16 1.91173 0.00000 0.00000 0.00004 0.00004 1.91177 A17 1.91895 0.00000 0.00000 -0.00005 -0.00005 1.91890 A18 1.84950 0.00000 0.00000 0.00001 0.00001 1.84950 A19 1.95323 0.00000 0.00000 -0.00005 -0.00005 1.95318 A20 1.89240 0.00000 0.00000 0.00005 0.00005 1.89246 A21 1.93485 0.00000 0.00000 0.00001 0.00001 1.93486 A22 1.91173 0.00000 0.00000 0.00004 0.00004 1.91177 A23 1.91895 0.00000 0.00000 -0.00005 -0.00005 1.91890 A24 1.84950 0.00000 0.00000 0.00001 0.00001 1.84950 D1 0.03363 0.00000 0.00000 0.00017 0.00017 0.03380 D2 -3.08733 0.00000 0.00000 0.00006 0.00006 -3.08727 D3 3.10503 0.00000 0.00000 0.00002 0.00002 3.10506 D4 -0.01592 0.00000 0.00000 -0.00008 -0.00008 -0.01601 D5 -0.52467 0.00000 0.00000 -0.00019 -0.00019 -0.52486 D6 1.58585 0.00000 0.00000 -0.00014 -0.00014 1.58571 D7 -2.67398 0.00000 0.00000 -0.00010 -0.00010 -2.67408 D8 2.68562 0.00000 0.00000 -0.00004 -0.00004 2.68558 D9 -1.48704 0.00000 0.00000 0.00000 0.00000 -1.48704 D10 0.53630 0.00000 0.00000 0.00005 0.00005 0.53636 D11 0.24074 0.00000 0.00000 -0.00015 -0.00015 0.24059 D12 -2.92104 0.00000 0.00000 -0.00005 -0.00005 -2.92109 D13 -2.92105 0.00000 0.00000 -0.00005 -0.00005 -2.92109 D14 0.20036 0.00000 0.00000 0.00005 0.00005 0.20042 D15 0.03363 0.00000 0.00000 0.00017 0.00017 0.03380 D16 3.10504 0.00000 0.00000 0.00002 0.00002 3.10506 D17 -3.08733 0.00000 0.00000 0.00007 0.00007 -3.08727 D18 -0.01592 0.00000 0.00000 -0.00008 -0.00008 -0.01601 D19 -0.52467 0.00000 0.00000 -0.00019 -0.00019 -0.52486 D20 1.58585 0.00000 0.00000 -0.00014 -0.00014 1.58571 D21 -2.67399 0.00000 0.00000 -0.00009 -0.00009 -2.67408 D22 2.68561 0.00000 0.00000 -0.00004 -0.00004 2.68557 D23 -1.48706 0.00000 0.00000 0.00001 0.00001 -1.48704 D24 0.53629 0.00000 0.00000 0.00006 0.00006 0.53635 D25 0.73628 0.00000 0.00000 0.00018 0.00018 0.73646 D26 -1.36300 0.00000 0.00000 0.00012 0.00012 -1.36287 D27 2.89457 0.00000 0.00000 0.00012 0.00012 2.89469 D28 -1.36300 0.00000 0.00000 0.00012 0.00012 -1.36287 D29 2.82091 0.00000 0.00000 0.00007 0.00007 2.82098 D30 0.79529 0.00000 0.00000 0.00007 0.00007 0.79535 D31 2.89457 0.00000 0.00000 0.00012 0.00012 2.89469 D32 0.79529 0.00000 0.00000 0.00007 0.00007 0.79535 D33 -1.23033 0.00000 0.00000 0.00006 0.00006 -1.23027 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-8.444819D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5396 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0964 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4052 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8128 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6628 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7181 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7326 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.539 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7181 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.539 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7327 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4052 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8128 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.6629 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.9122 -DE/DX = 0.0 ! ! A14 A(4,5,11) 108.4267 -DE/DX = 0.0 ! ! A15 A(4,5,14) 110.8587 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.5339 -DE/DX = 0.0 ! ! A17 A(6,5,14) 109.9477 -DE/DX = 0.0 ! ! A18 A(11,5,14) 105.9684 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9121 -DE/DX = 0.0 ! ! A20 A(1,6,12) 108.4268 -DE/DX = 0.0 ! ! A21 A(1,6,13) 110.8586 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.5342 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.9476 -DE/DX = 0.0 ! ! A24 A(12,6,13) 105.9683 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9267 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -176.891 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.9053 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.9124 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -30.0612 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 90.8627 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -153.208 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 153.8747 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -85.2013 -DE/DX = 0.0 ! ! D10 D(7,1,6,13) 30.728 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 13.7932 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -167.3632 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -167.3636 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 11.4799 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.9269 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 177.9057 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) -176.8912 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) -0.9124 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -30.0614 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 90.8623 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -153.2083 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 153.8744 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -85.202 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 30.7274 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 42.1858 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -78.0941 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 165.8464 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -78.0939 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 161.6261 -DE/DX = 0.0 ! ! D30 D(11,5,6,13) 45.5667 -DE/DX = 0.0 ! ! D31 D(14,5,6,1) 165.8466 -DE/DX = 0.0 ! ! D32 D(14,5,6,12) 45.5667 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -70.4927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113717 -1.425093 -0.064275 2 6 0 -1.260200 -0.726183 -0.104137 3 6 0 -1.260211 0.726164 0.104136 4 6 0 -0.113739 1.425092 0.064276 5 6 0 1.195322 0.731534 -0.239766 6 6 0 1.195334 -0.731515 0.239766 7 1 0 -0.115708 -2.506273 -0.184814 8 1 0 -2.211000 -1.227050 -0.272511 9 1 0 -2.211019 1.227015 0.272514 10 1 0 -0.115746 2.506271 0.184821 11 1 0 1.361381 0.762400 -1.330406 12 1 0 1.361398 -0.762383 1.330405 13 1 0 2.036987 -1.272174 -0.208897 14 1 0 2.036968 1.272206 0.208892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343312 0.000000 3 C 2.443505 1.467205 0.000000 4 C 2.853083 2.443506 1.343312 0.000000 5 C 2.528917 2.858832 2.479504 1.512318 0.000000 6 C 1.512318 2.479505 2.858833 2.528917 1.539631 7 H 1.087880 2.117803 3.441225 3.939249 3.493596 8 H 2.116880 1.087768 2.204747 3.397909 3.929396 9 H 3.397908 2.204746 1.087768 2.116880 3.480099 10 H 3.939248 3.441225 2.117803 1.087880 2.246968 11 H 2.926453 3.254582 2.988640 2.135481 1.103641 12 H 2.135481 2.988645 3.254588 2.926458 2.173662 13 H 2.160978 3.343729 3.868186 3.460562 2.173522 14 H 3.460562 3.868186 3.343729 2.160979 1.096352 6 7 8 9 10 6 C 0.000000 7 H 2.246968 0.000000 8 H 3.480100 2.456492 0.000000 9 H 3.929396 4.305452 2.513859 0.000000 10 H 3.493595 5.026154 4.305453 2.456492 0.000000 11 H 2.173659 3.765421 4.223619 3.943002 2.742062 12 H 1.103641 2.742058 3.943004 4.223624 3.765424 13 H 1.096353 2.481467 4.248703 4.952096 4.366454 14 H 2.173522 4.366454 4.952097 4.248704 2.481466 11 12 13 14 11 H 0.000000 12 H 3.066737 0.000000 13 H 2.419446 1.756633 0.000000 14 H 1.756633 2.419450 2.578452 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 -0.113720 1.425093 0.064275 2 6 0 -1.260201 0.726181 0.104137 3 6 0 -1.260209 -0.726166 -0.104136 4 6 0 -0.113736 -1.425092 -0.064276 5 6 0 1.195324 -0.731531 0.239766 6 6 0 1.195333 0.731518 -0.239766 7 1 0 -0.115713 2.506273 0.184814 8 1 0 -2.211002 1.227046 0.272511 9 1 0 -2.211016 -1.227019 -0.272514 10 1 0 -0.115741 -2.506271 -0.184821 11 1 0 1.361383 -0.762397 1.330406 12 1 0 1.361397 0.762386 -1.330405 13 1 0 2.036985 1.272178 0.208897 14 1 0 2.036971 -1.272202 -0.208892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546355 5.0410242 2.6738191 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FOpt|RB3LYP|6-31G(d)|C6H8|BHTTH| 22-Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint int egral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.113717,-1 .425093,-0.064275|C,-1.2602,-0.726183,-0.104137|C,-1.260211,0.726164,0 .104136|C,-0.113739,1.425092,0.064276|C,1.195322,0.731534,-0.239766|C, 1.195334,-0.731515,0.239766|H,-0.115708,-2.506273,-0.184814|H,-2.211,- 1.22705,-0.272511|H,-2.211019,1.227015,0.272514|H,-0.115746,2.506271,0 .184821|H,1.361381,0.7624,-1.330406|H,1.361398,-0.762383,1.330405|H,2. 036987,-1.272174,-0.208897|H,2.036968,1.272206,0.208892||Version=EM64W -G09RevD.01|State=1-A|HF=-233.4189119|RMSD=3.466e-009|RMSF=1.307e-005| Dipole=0.1485831,0.0000003,0.0000018|Quadrupole=1.1523454,0.9066436,-2 .058989,0.0000053,-0.0000053,0.298023|PG=C01 [X(C6H8)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 01:38:45 2018. 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Exercise 2\Starting Materials\Starting Materials\Cyclohexadiene Opt B3LYP 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.113717,-1.425093,-0.064275 C,0,-1.2602,-0.726183,-0.104137 C,0,-1.260211,0.726164,0.104136 C,0,-0.113739,1.425092,0.064276 C,0,1.195322,0.731534,-0.239766 C,0,1.195334,-0.731515,0.239766 H,0,-0.115708,-2.506273,-0.184814 H,0,-2.211,-1.22705,-0.272511 H,0,-2.211019,1.227015,0.272514 H,0,-0.115746,2.506271,0.184821 H,0,1.361381,0.7624,-1.330406 H,0,1.361398,-0.762383,1.330405 H,0,2.036987,-1.272174,-0.208897 H,0,2.036968,1.272206,0.208892 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4672 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5123 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5396 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4052 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8128 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.6628 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7181 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7326 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.539 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7181 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.539 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.7327 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4052 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.8128 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 118.6629 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 111.9122 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 108.4267 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 110.8587 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.5339 calculate D2E/DX2 analytically ! ! A17 A(6,5,14) 109.9477 calculate D2E/DX2 analytically ! ! A18 A(11,5,14) 105.9684 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.9121 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 108.4268 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 110.8586 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 109.5342 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 109.9476 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 105.9683 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.9267 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -176.891 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.9053 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.9124 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -30.0612 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 90.8627 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -153.208 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 153.8747 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -85.2013 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,13) 30.728 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 13.7932 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -167.3632 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -167.3636 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) 11.4799 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 1.9269 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 177.9057 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) -176.8912 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) -0.9124 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -30.0614 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 90.8623 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -153.2083 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) 153.8744 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -85.202 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 30.7274 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 42.1858 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -78.0941 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,13) 165.8464 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -78.0939 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 161.6261 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,13) 45.5667 calculate D2E/DX2 analytically ! ! D31 D(14,5,6,1) 165.8466 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,12) 45.5667 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,13) -70.4927 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 -0.113717 -1.425093 -0.064275 2 6 0 -1.260200 -0.726183 -0.104137 3 6 0 -1.260211 0.726164 0.104136 4 6 0 -0.113739 1.425092 0.064276 5 6 0 1.195322 0.731534 -0.239766 6 6 0 1.195334 -0.731515 0.239766 7 1 0 -0.115708 -2.506273 -0.184814 8 1 0 -2.211000 -1.227050 -0.272511 9 1 0 -2.211019 1.227015 0.272514 10 1 0 -0.115746 2.506271 0.184821 11 1 0 1.361381 0.762400 -1.330406 12 1 0 1.361398 -0.762383 1.330405 13 1 0 2.036987 -1.272174 -0.208897 14 1 0 2.036968 1.272206 0.208892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343312 0.000000 3 C 2.443505 1.467205 0.000000 4 C 2.853083 2.443506 1.343312 0.000000 5 C 2.528917 2.858832 2.479504 1.512318 0.000000 6 C 1.512318 2.479505 2.858833 2.528917 1.539631 7 H 1.087880 2.117803 3.441225 3.939249 3.493596 8 H 2.116880 1.087768 2.204747 3.397909 3.929396 9 H 3.397908 2.204746 1.087768 2.116880 3.480099 10 H 3.939248 3.441225 2.117803 1.087880 2.246968 11 H 2.926453 3.254582 2.988640 2.135481 1.103641 12 H 2.135481 2.988645 3.254588 2.926458 2.173662 13 H 2.160978 3.343729 3.868186 3.460562 2.173522 14 H 3.460562 3.868186 3.343729 2.160979 1.096352 6 7 8 9 10 6 C 0.000000 7 H 2.246968 0.000000 8 H 3.480100 2.456492 0.000000 9 H 3.929396 4.305452 2.513859 0.000000 10 H 3.493595 5.026154 4.305453 2.456492 0.000000 11 H 2.173659 3.765421 4.223619 3.943002 2.742062 12 H 1.103641 2.742058 3.943004 4.223624 3.765424 13 H 1.096353 2.481467 4.248703 4.952096 4.366454 14 H 2.173522 4.366454 4.952097 4.248704 2.481466 11 12 13 14 11 H 0.000000 12 H 3.066737 0.000000 13 H 2.419446 1.756633 0.000000 14 H 1.756633 2.419450 2.578452 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 -0.113720 1.425093 0.064275 2 6 0 -1.260201 0.726181 0.104137 3 6 0 -1.260209 -0.726166 -0.104136 4 6 0 -0.113736 -1.425092 -0.064276 5 6 0 1.195324 -0.731531 0.239766 6 6 0 1.195333 0.731518 -0.239766 7 1 0 -0.115713 2.506273 0.184814 8 1 0 -2.211002 1.227046 0.272511 9 1 0 -2.211016 -1.227019 -0.272514 10 1 0 -0.115741 -2.506271 -0.184821 11 1 0 1.361383 -0.762397 1.330406 12 1 0 1.361397 0.762386 -1.330405 13 1 0 2.036985 1.272178 0.208897 14 1 0 2.036971 -1.272202 -0.208892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546355 5.0410242 2.6738191 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.214899196217 2.693035308738 0.121462318985 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.214899196217 2.693035308738 0.121462318985 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.214899196217 2.693035308738 0.121462318985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.214899196217 2.693035308738 0.121462318985 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381435421973 1.372282453369 0.196790582094 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 -2.381435421973 1.372282453369 0.196790582094 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 -2.381435421973 1.372282453369 0.196790582094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381435421973 1.372282453369 0.196790582094 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.381450680919 -1.372255626585 -0.196788348781 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.381450680919 -1.372255626585 -0.196788348781 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.381450680919 -1.372255626585 -0.196788348781 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.381450680919 -1.372255626585 -0.196788348781 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.214929921586 -2.693033769393 -0.121463865124 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 -0.214929921586 -2.693033769393 -0.121463865124 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 -0.214929921586 -2.693033769393 -0.121463865124 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.214929921586 -2.693033769393 -0.121463865124 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258834219774 -1.382394109469 0.453092247771 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 2.258834219774 -1.382394109469 0.453092247771 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 2.258834219774 -1.382394109469 0.453092247771 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258834219774 -1.382394109469 0.453092247771 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.258851327711 1.382367819563 -0.453091904184 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.258851327711 1.382367819563 -0.453091904184 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.258851327711 1.382367819563 -0.453091904184 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.258851327711 1.382367819563 -0.453091904184 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.218665756223 4.736169401509 0.349248017316 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 -0.218665756223 4.736169401509 0.349248017316 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.178188935558 2.318780293355 0.514971329992 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 -4.178188935558 2.318780293355 0.514971329992 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.178215499493 -2.318730469008 -0.514976655584 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 -4.178215499493 -2.318730469008 -0.514976655584 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.218718486663 -4.736165987655 -0.349260901813 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 -0.218718486663 -4.736165987655 -0.349260901813 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.572640369159 -1.440721764219 2.514103157341 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 2.572640369159 -1.440721764219 2.514103157341 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.572666690750 1.440700517919 -2.514100924028 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 2.572666690750 1.440700517919 -2.514100924028 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849342938729 2.404068464409 0.394758291775 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 3.849342938729 2.404068464409 0.394758291775 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849316718559 -2.404112913645 -0.394748499557 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 3.849316718559 -2.404112913645 -0.394748499557 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 218.5582778647 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Exercise 2\Starting Materials\Starting Materials\Cyclohexadiene Opt B3LYP 2.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) = -233.418911863 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 1.98D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.92D-08 5.50D-05. 22 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= 4.10D-14 3.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 235 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 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83031 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48284 -0.43744 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36471 -0.32811 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13979 0.14120 Alpha virt. eigenvalues -- 0.15344 0.16854 0.17389 0.19452 0.21217 Alpha virt. eigenvalues -- 0.23455 0.25639 0.26983 0.34215 0.40894 Alpha virt. eigenvalues -- 0.48244 0.48783 0.53095 0.55216 0.58234 Alpha virt. eigenvalues -- 0.58617 0.60162 0.60877 0.63739 0.64309 Alpha virt. eigenvalues -- 0.64835 0.66196 0.72452 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85025 0.85170 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90950 0.91249 0.94334 0.95277 0.96501 Alpha virt. eigenvalues -- 1.06335 1.06650 1.08625 1.16670 1.25071 Alpha virt. eigenvalues -- 1.34538 1.38589 1.41091 1.50863 1.51744 Alpha virt. eigenvalues -- 1.57904 1.59840 1.70383 1.72752 1.85288 Alpha virt. eigenvalues -- 1.86104 1.90202 1.93359 1.94357 2.00718 Alpha virt. eigenvalues -- 2.03645 2.05494 2.18137 2.18777 2.22652 Alpha virt. eigenvalues -- 2.23830 2.32800 2.38326 2.38956 2.52025 Alpha virt. eigenvalues -- 2.53031 2.55996 2.60915 2.67932 2.69183 Alpha virt. eigenvalues -- 2.74446 2.94600 3.17496 4.09919 4.16098 Alpha virt. eigenvalues -- 4.17205 4.37326 4.38662 4.60246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02270 -0.02477 0.70013 -0.68633 -0.11389 2 2S 0.00084 -0.00113 0.03483 -0.03415 -0.00614 3 2PX -0.00013 0.00007 0.00008 -0.00010 0.00020 4 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 5 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 6 3S 0.00313 -0.00424 -0.01061 0.01061 0.00523 7 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 8 3PY -0.00130 0.00170 0.00189 -0.00160 -0.00154 9 3PZ -0.00036 0.00042 0.00039 -0.00025 -0.00013 10 4XX -0.00050 0.00047 -0.00645 0.00640 0.00087 11 4YY -0.00030 0.00034 -0.00653 0.00641 0.00094 12 4ZZ -0.00041 0.00031 -0.00672 0.00658 0.00096 13 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 14 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 C 1S 0.00112 -0.00184 0.11467 -0.10006 0.69268 17 2S -0.00011 -0.00020 0.00520 -0.00463 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 20 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 0.00227 0.00257 -0.00297 -0.00823 22 3PX 0.00016 0.00101 0.00167 -0.00201 -0.00130 23 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 24 3PZ 0.00002 -0.00014 -0.00023 0.00017 0.00014 25 4XX 0.00000 -0.00005 -0.00124 0.00112 -0.00652 26 4YY 0.00001 0.00000 -0.00130 0.00112 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00125 0.00105 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.00112 0.00184 0.11239 0.10262 0.69262 32 2S -0.00011 0.00020 0.00510 0.00475 0.03442 33 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00251 0.00303 -0.00822 37 3PX 0.00016 -0.00101 0.00163 0.00205 -0.00130 38 3PY -0.00033 -0.00138 -0.00028 -0.00034 0.00074 39 3PZ -0.00002 -0.00014 0.00022 0.00018 -0.00014 40 4XX 0.00000 0.00005 -0.00122 -0.00115 -0.00652 41 4YY 0.00001 0.00000 -0.00128 -0.00115 -0.00680 42 4ZZ -0.00011 0.00004 -0.00122 -0.00108 -0.00677 43 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 44 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 45 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 46 4 C 1S 0.02268 0.02479 0.68449 0.70193 -0.11388 47 2S 0.00084 0.00113 0.03405 0.03492 -0.00614 48 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 49 2PY -0.00013 0.00001 0.00011 0.00011 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0.25459 74 4XZ 0.09708 0.08777 -0.01329 0.07077 -0.05705 75 4YZ -0.29885 0.23229 0.26929 0.39215 -0.20961 76 6 C 1S 0.02413 0.00919 -0.03646 -0.00401 0.01619 77 2S -0.32057 0.29466 -0.33609 0.18526 0.15019 78 2PX 0.08015 0.00344 -0.04012 -0.02344 -0.01960 79 2PY 0.11276 -0.19442 -0.04078 -0.06074 0.07688 80 2PZ -0.08544 -0.01504 -0.03344 0.02248 -0.00834 81 3S 0.09198 -0.55055 1.84397 -0.10582 -0.77590 82 3PX 0.01619 0.42223 -0.61726 0.25202 0.26202 83 3PY 0.02291 0.39285 -0.23336 0.01080 0.21827 84 3PZ 0.71431 0.45486 -0.12956 -0.19191 0.11240 85 4XX -0.00714 0.11048 -0.09101 -0.29130 0.07349 86 4YY 0.21918 -0.13046 -0.14954 0.02420 -0.03558 87 4ZZ -0.14738 0.02777 0.25938 0.26304 -0.03682 88 4XY 0.14581 0.01108 -0.01289 0.22748 0.25460 89 4XZ -0.09708 -0.08777 -0.01330 -0.07077 -0.05703 90 4YZ -0.29884 0.23230 -0.26928 0.39216 0.20961 91 7 H 1S 0.20290 0.04539 0.27002 0.12295 0.01481 92 2S 0.05326 0.17826 -0.24344 0.01812 0.04286 93 8 H 1S 0.32000 0.20541 0.25304 -0.13651 -0.02240 94 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0.03482 0.22477 92 2S -0.24623 -0.01987 -0.08345 0.02736 0.03533 93 8 H 1S -0.07218 -0.08629 -0.15652 0.02811 -0.29323 94 2S 0.27446 -0.03592 0.10998 -0.01442 -0.08911 95 9 H 1S 0.07218 -0.08630 -0.15652 -0.02810 0.29323 96 2S -0.27447 -0.03591 0.10998 0.01442 0.08910 97 10 H 1S -0.14761 0.19984 0.17545 -0.03482 -0.22477 98 2S 0.24623 -0.01988 -0.08346 -0.02736 -0.03533 99 11 H 1S 0.06633 -0.01488 -0.01267 -0.03115 -0.01734 100 2S -0.02652 0.05398 -0.02059 -0.00313 -0.02258 101 12 H 1S -0.06633 -0.01488 -0.01267 0.03115 0.01734 102 2S 0.02652 0.05398 -0.02059 0.00313 0.02258 103 13 H 1S -0.10334 -0.08775 -0.07747 0.01830 -0.04305 104 2S -0.03963 0.02025 -0.02448 -0.00972 0.14327 105 14 H 1S 0.10334 -0.08776 -0.07747 -0.01830 0.04305 106 2S 0.03963 0.02025 -0.02448 0.00972 -0.14327 101 102 103 104 105 V V V V V Eigenvalues -- 4.09919 4.16098 4.17205 4.37326 4.38662 1 1 C 1S -0.15430 -0.29764 -0.15018 -0.26761 -0.04991 2 2S 1.08321 1.85279 0.85714 1.52952 0.18182 3 2PX -0.09422 -0.00880 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-0.00002 -0.00114 0.21740 94 2S -0.00103 -0.00583 0.11592 0.16575 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00068 0.21740 96 2S 0.00000 -0.00016 -0.00068 -0.00373 0.11592 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00000 0.00001 0.00000 -0.00016 -0.00114 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00003 0.00000 0.00001 0.00000 101 12 H 1S 0.00000 0.00020 0.00000 -0.00001 0.00000 102 2S 0.00021 0.00213 0.00000 -0.00017 0.00000 103 13 H 1S -0.00001 -0.00064 0.00000 0.00000 0.00000 104 2S -0.00067 -0.00284 0.00000 -0.00014 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.16575 97 10 H 1S -0.00103 0.21637 98 2S -0.00583 0.11352 0.15729 99 11 H 1S -0.00001 0.00000 0.00020 0.21337 100 2S -0.00017 0.00021 0.00213 0.11382 0.16547 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00047 102 2S 0.00001 0.00000 0.00003 0.00047 0.00576 103 13 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00118 104 2S 0.00001 0.00000 -0.00014 -0.00091 -0.00488 105 14 H 1S 0.00000 -0.00001 -0.00064 -0.00046 -0.00766 106 2S -0.00014 -0.00067 -0.00284 -0.00741 -0.02222 101 102 103 104 105 101 12 H 1S 0.21337 102 2S 0.11382 0.16547 103 13 H 1S -0.00046 -0.00766 0.21525 104 2S -0.00741 -0.02222 0.11366 0.15702 105 14 H 1S -0.00002 -0.00118 0.00000 -0.00005 0.21525 106 2S -0.00091 -0.00488 -0.00005 0.00003 0.11366 106 106 2S 0.15702 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74276 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53292 7 3PX 0.18347 8 3PY 0.23507 9 3PZ 0.41583 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50230 22 3PX 0.20187 23 3PY 0.20061 24 3PZ 0.43061 25 4XX 0.01006 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99184 32 2S 0.70864 33 2PX 0.75978 34 2PY 0.73306 35 2PZ 0.57774 36 3S 0.50230 37 3PX 0.20187 38 3PY 0.20061 39 3PZ 0.43061 40 4XX 0.01006 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74276 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53292 52 3PX 0.18347 53 3PY 0.23507 54 3PZ 0.41583 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70622 64 2PY 0.69363 65 2PZ 0.71190 66 3S 0.59794 67 3PX 0.30106 68 3PY 0.25606 69 3PZ 0.33247 70 4XX 0.00163 71 4YY -0.00284 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00562 75 4YZ 0.00492 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70622 79 2PY 0.69363 80 2PZ 0.71190 81 3S 0.59794 82 3PX 0.30106 83 3PY 0.25605 84 3PZ 0.33247 85 4XX 0.00163 86 4YY -0.00284 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00562 90 4YZ 0.00492 91 7 H 1S 0.53225 92 2S 0.34173 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53343 96 2S 0.34384 97 10 H 1S 0.53225 98 2S 0.34173 99 11 H 1S 0.52575 100 2S 0.32475 101 12 H 1S 0.52575 102 2S 0.32475 103 13 H 1S 0.53050 104 2S 0.32996 105 14 H 1S 0.53050 106 2S 0.32996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934227 0.665132 -0.032209 -0.039839 -0.028044 0.371951 2 C 0.665132 4.826526 0.435960 -0.032210 -0.027373 -0.035419 3 C -0.032209 0.435960 4.826526 0.665132 -0.035419 -0.027373 4 C -0.039839 -0.032210 0.665132 4.934226 0.371952 -0.028044 5 C -0.028044 -0.027373 -0.035419 0.371952 5.031050 0.372931 6 C 0.371951 -0.035419 -0.027373 -0.028044 0.372931 5.031050 7 H 0.361436 -0.035829 0.005069 0.000277 0.003777 -0.051530 8 H -0.050023 0.361584 -0.047887 0.005829 -0.000093 0.006481 9 H 0.005829 -0.047887 0.361584 -0.050023 0.006481 -0.000093 10 H 0.000277 0.005069 -0.035829 0.361436 -0.051530 0.003777 11 H 0.001468 0.003807 -0.007367 -0.041260 0.359880 -0.036893 12 H -0.041259 -0.007366 0.003807 0.001468 -0.036893 0.359880 13 H -0.029607 0.003139 0.000777 0.003797 -0.032904 0.364912 14 H 0.003797 0.000777 0.003139 -0.029606 0.364912 -0.032904 7 8 9 10 11 12 1 C 0.361436 -0.050023 0.005829 0.000277 0.001468 -0.041259 2 C -0.035829 0.361584 -0.047887 0.005069 0.003807 -0.007366 3 C 0.005069 -0.047887 0.361584 -0.035829 -0.007367 0.003807 4 C 0.000277 0.005829 -0.050023 0.361436 -0.041260 0.001468 5 C 0.003777 -0.000093 0.006481 -0.051530 0.359880 -0.036893 6 C -0.051530 0.006481 -0.000093 0.003777 -0.036893 0.359880 7 H 0.600689 -0.008024 -0.000167 0.000013 0.000035 0.002542 8 H -0.008024 0.614995 -0.005106 -0.000167 0.000007 -0.000178 9 H -0.000167 -0.005106 0.614995 -0.008024 -0.000178 0.000007 10 H 0.000013 -0.000167 -0.008024 0.600689 0.002542 0.000035 11 H 0.000035 0.000007 -0.000178 0.002542 0.606491 0.006697 12 H 0.002542 -0.000178 0.000007 0.000035 0.006697 0.606491 13 H -0.004159 -0.000148 0.000009 -0.000140 -0.006985 -0.037748 14 H -0.000140 0.000009 -0.000148 -0.004159 -0.037748 -0.006985 13 14 1 C -0.029607 0.003797 2 C 0.003139 0.000777 3 C 0.000777 0.003139 4 C 0.003797 -0.029606 5 C -0.032904 0.364912 6 C 0.364912 -0.032904 7 H -0.004159 -0.000140 8 H -0.000148 0.000009 9 H 0.000009 -0.000148 10 H -0.000140 -0.004159 11 H -0.006985 -0.037748 12 H -0.037748 -0.006985 13 H 0.599598 -0.000077 14 H -0.000077 0.599597 Mulliken charges: 1 1 C -0.123136 2 C -0.115910 3 C -0.115910 4 C -0.123136 5 C -0.298728 6 C -0.298727 7 H 0.126012 8 H 0.122723 9 H 0.122723 10 H 0.126012 11 H 0.149503 12 H 0.149503 13 H 0.139535 14 H 0.139535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002876 2 C 0.006813 3 C 0.006813 4 C 0.002876 5 C -0.009689 6 C -0.009689 APT charges: 1 1 C -0.029403 2 C 0.000940 3 C 0.000940 4 C -0.029404 5 C 0.103912 6 C 0.103912 7 H -0.002469 8 H 0.001347 9 H 0.001346 10 H -0.002468 11 H -0.043329 12 H -0.043329 13 H -0.030998 14 H -0.030997 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031872 2 C 0.002286 3 C 0.002287 4 C -0.031872 5 C 0.029586 6 C 0.029586 Electronic spatial extent (au): = 508.2611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3777 Y= 0.0000 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2385 YY= -34.5689 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5499 YY= 1.2195 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= 0.4009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8070 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2180 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6602 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9071 YYYY= -295.4604 ZZZZ= -60.8203 XXXY= -0.0001 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 4.1347 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.1082 XXZZ= -65.2249 YYZZ= -67.0439 XXYZ= 2.9991 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185582778647D+02 E-N=-9.769060338625D+02 KE= 2.310703159024D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184922 15.882062 2 O -10.184719 15.887381 3 O -10.181284 15.879029 4 O -10.181279 15.879189 5 O -10.178739 15.878822 6 O -10.178423 15.886175 7 O -0.830305 1.419648 8 O -0.734820 1.480492 9 O -0.734331 1.570664 10 O -0.612572 1.422429 11 O -0.582395 1.404174 12 O -0.500397 0.933241 13 O -0.482836 1.204832 14 O -0.437443 1.017417 15 O -0.414278 1.375247 16 O -0.409564 1.201274 17 O -0.385818 1.195962 18 O -0.364711 1.090198 19 O -0.328110 1.372561 20 O -0.313212 1.333373 21 O -0.299451 1.035140 22 O -0.205540 1.185850 23 V -0.017097 1.275029 24 V 0.087435 1.264550 25 V 0.097603 0.949049 26 V 0.139791 0.930289 27 V 0.141200 1.058602 28 V 0.153436 0.988433 29 V 0.168543 1.270843 30 V 0.173888 1.208655 31 V 0.194524 1.184247 32 V 0.212166 1.077840 33 V 0.234552 1.426802 34 V 0.256388 1.641295 35 V 0.269829 1.467139 36 V 0.342155 1.413744 37 V 0.408945 1.817235 38 V 0.482435 1.628848 39 V 0.487828 1.517287 40 V 0.530953 1.953074 41 V 0.552162 1.763280 42 V 0.582342 1.939141 43 V 0.586169 2.105827 44 V 0.601616 2.225543 45 V 0.608766 2.045271 46 V 0.637394 2.140940 47 V 0.643086 2.560900 48 V 0.648351 1.998275 49 V 0.661962 2.269232 50 V 0.724522 2.229406 51 V 0.734605 2.176193 52 V 0.765697 2.541372 53 V 0.833984 2.578789 54 V 0.850253 2.671248 55 V 0.851705 2.756131 56 V 0.865267 2.638589 57 V 0.876682 2.647876 58 V 0.909495 2.725570 59 V 0.912493 2.524858 60 V 0.943343 2.608214 61 V 0.952767 2.654661 62 V 0.965015 2.506205 63 V 1.063354 2.192685 64 V 1.066500 2.232150 65 V 1.086245 2.134009 66 V 1.166702 2.259625 67 V 1.250708 2.325694 68 V 1.345381 2.443848 69 V 1.385891 2.441971 70 V 1.410912 2.481188 71 V 1.508628 2.637468 72 V 1.517435 2.712559 73 V 1.579035 2.734155 74 V 1.598397 2.740483 75 V 1.703830 2.741803 76 V 1.727524 3.076465 77 V 1.852882 3.098353 78 V 1.861038 3.120771 79 V 1.902021 3.181601 80 V 1.933591 3.448273 81 V 1.943566 3.337556 82 V 2.007182 3.402803 83 V 2.036446 3.319167 84 V 2.054941 3.426096 85 V 2.181369 3.483583 86 V 2.187774 3.599888 87 V 2.226518 3.577747 88 V 2.238297 3.487729 89 V 2.327998 3.649342 90 V 2.383261 3.764819 91 V 2.389564 3.743412 92 V 2.520255 3.898919 93 V 2.530309 4.099731 94 V 2.559965 3.895556 95 V 2.609150 4.085040 96 V 2.679318 4.302137 97 V 2.691827 4.552096 98 V 2.744462 4.443180 99 V 2.946002 4.824754 100 V 3.174958 4.902568 101 V 4.099186 10.157271 102 V 4.160977 10.201484 103 V 4.172051 10.226259 104 V 4.373257 10.217867 105 V 4.386625 10.231126 106 V 4.602461 10.324290 Total kinetic energy from orbitals= 2.310703159024D+02 Exact polarizability: 69.201 0.000 69.203 0.000 1.584 34.739 Approx polarizability: 104.988 0.000 105.300 0.000 2.445 51.098 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 --- -12.5789 -8.2235 -4.8439 -0.0001 0.0004 0.0009 Low frequencies --- 188.9504 300.9348 480.9479 Diagonal vibrational polarizability: 0.9957206 1.1420697 3.9889967 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 -- 188.9504 300.9344 480.9479 Red. masses -- 1.7770 2.2136 2.7307 Frc consts -- 0.0374 0.1181 0.3722 IR Inten -- 0.5321 0.7619 5.2788 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 2 6 0.02 -0.01 0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 3 6 0.02 0.01 -0.09 0.02 0.03 -0.13 0.11 0.11 0.04 4 6 0.02 0.01 -0.05 0.00 0.00 0.18 0.09 0.05 -0.05 5 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 6 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 7 1 0.06 -0.03 0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 8 1 0.04 -0.04 0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 9 1 0.04 0.04 -0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 10 1 0.06 0.03 -0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 11 1 -0.29 0.28 0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 12 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 13 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 14 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.2901 572.5907 674.7153 Red. masses -- 2.1598 5.4070 1.2805 Frc consts -- 0.3431 1.0445 0.3434 IR Inten -- 0.2275 0.1696 51.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 2 6 0.00 0.02 -0.17 0.21 0.03 0.03 0.05 -0.04 0.02 3 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 4 6 0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 5 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 6 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 0.02 0.04 0.01 7 1 0.01 0.01 -0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 8 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 9 1 -0.04 -0.08 0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 10 1 0.01 -0.01 0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 11 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 12 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 13 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 14 1 0.13 0.05 0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2716 781.6939 858.7170 Red. masses -- 1.6608 1.4976 3.3439 Frc consts -- 0.5731 0.5391 1.4528 IR Inten -- 8.0518 0.7904 0.5496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 2 6 -0.09 0.06 0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 3 6 0.09 0.06 0.02 0.01 0.04 -0.13 0.08 0.02 0.04 4 6 0.02 -0.05 0.08 0.01 0.05 -0.03 0.10 0.13 0.03 5 6 0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 6 6 -0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 7 1 0.07 -0.02 -0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 8 1 -0.13 0.06 -0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 9 1 0.13 0.06 -0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 10 1 -0.07 -0.02 -0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 11 1 -0.22 0.42 -0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 12 1 0.22 0.42 -0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 13 1 -0.13 -0.16 0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 14 1 0.13 -0.16 0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.1106 971.2235 972.5961 Red. masses -- 2.2692 2.7567 1.3135 Frc consts -- 1.1766 1.5320 0.7321 IR Inten -- 5.3749 0.6529 2.1750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 2 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 3 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 4 6 0.08 0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 5 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 6 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 0.03 0.02 0.00 7 1 -0.23 0.15 0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 8 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 9 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 10 1 0.23 0.15 0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 11 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 12 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 0.02 -0.08 -0.01 13 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 0.01 0.08 -0.05 14 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 989.3093 1012.5753 1053.4106 Red. masses -- 1.2517 3.2654 1.9994 Frc consts -- 0.7218 1.9726 1.3072 IR Inten -- 0.0434 2.6501 1.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 2 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 3 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 4 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 5 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 6 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 7 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 8 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 9 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 10 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 11 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 12 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 13 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 14 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0759 1182.5773 1201.2174 Red. masses -- 1.7039 1.0322 1.1379 Frc consts -- 1.1668 0.8505 0.9673 IR Inten -- 2.0262 0.0084 4.0217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 2 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 4 6 -0.05 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 6 0.06 0.13 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 6 6 0.06 -0.13 0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 7 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 8 1 -0.15 -0.34 0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 9 1 -0.15 0.34 -0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 10 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 11 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 12 1 0.21 -0.26 0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 13 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 14 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4573 1280.9381 1369.8274 Red. masses -- 1.1002 1.2138 1.2873 Frc consts -- 0.9545 1.1735 1.4232 IR Inten -- 0.9396 5.0287 0.5169 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 2 6 -0.02 -0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 3 6 0.02 -0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 4 6 -0.04 0.03 0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 5 6 0.00 0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 6 6 0.00 0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 7 1 0.53 0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 8 1 -0.21 -0.37 -0.05 0.13 0.19 0.00 0.16 0.30 0.03 9 1 0.21 -0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 10 1 -0.53 0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 11 1 -0.06 -0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 12 1 0.06 -0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 13 1 -0.05 0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 14 1 0.05 0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4100 1418.4752 1456.0330 Red. masses -- 1.5659 1.5848 1.6793 Frc consts -- 1.7555 1.8788 2.0976 IR Inten -- 2.7497 1.4572 0.0653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 2 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 3 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 4 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 5 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 7 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 8 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 9 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 10 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 11 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 12 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 13 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 14 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0454 1510.5894 1659.5642 Red. masses -- 1.0805 1.1067 7.0656 Frc consts -- 1.4305 1.4878 11.4654 IR Inten -- 1.7436 2.1626 1.6163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 2 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 3 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 5 6 0.04 -0.03 0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 6 6 -0.04 -0.03 0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 7 1 -0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 8 1 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 9 1 -0.01 0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 10 1 0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 11 1 -0.42 0.24 0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 12 1 0.42 0.24 0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 13 1 0.16 0.10 -0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 14 1 -0.16 0.10 -0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 28 29 30 A A A Frequencies -- 1724.3765 2979.9333 2991.0904 Red. masses -- 5.3618 1.0749 1.0699 Frc consts -- 9.3935 5.6237 5.6399 IR Inten -- 0.5256 14.8679 63.0709 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 6 6 -0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 7 1 -0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.07 -0.01 -0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 12 1 -0.07 -0.01 -0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 13 1 -0.12 0.03 0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 14 1 0.12 0.03 0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.7918 3076.1124 3166.0975 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0880 6.0546 6.4002 IR Inten -- 25.3642 41.9734 0.1827 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 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 6 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 10 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 11 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 12 1 0.03 0.01 -0.16 -0.02 -0.01 0.04 0.00 0.00 0.00 13 1 -0.53 -0.34 -0.29 0.53 0.34 0.29 0.02 0.01 0.01 14 1 0.52 -0.33 -0.28 0.54 -0.35 -0.30 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2273 3187.7078 3197.0347 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.4105 58.2701 23.4691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.04 0.00 2 6 -0.03 0.02 0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 3 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 4 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 8 1 0.36 -0.19 -0.06 0.37 -0.19 -0.07 0.50 -0.27 -0.09 9 1 0.36 0.19 0.06 -0.37 -0.19 -0.07 0.50 0.27 0.09 10 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 14 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 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 -- 357.04676 358.01082 674.96759 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24258 0.24193 0.12832 Rotational constants (GHZ): 5.05464 5.04102 2.67382 Zero-point vibrational energy 322399.1 (Joules/Mol) 77.05523 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.86 432.98 691.98 747.14 823.83 (Kelvin) 970.76 1101.05 1124.68 1235.50 1349.73 1397.37 1399.35 1423.39 1456.87 1515.62 1551.11 1701.46 1728.28 1745.89 1842.98 1970.87 1984.66 2040.87 2094.90 2156.79 2173.40 2387.74 2480.99 4287.45 4303.51 4425.37 4425.83 4555.30 4565.56 4586.39 4599.81 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094536 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289993 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.966 72.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.528 14.004 7.349 Vibration 1 0.633 1.855 2.238 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328350D-43 -43.483663 -100.124833 Total V=0 0.995743D+13 12.998147 29.929340 Vib (Bot) 0.110902D-55 -55.955061 -128.841289 Vib (Bot) 1 0.105962D+01 0.025152 0.057915 Vib (Bot) 2 0.631622D+00 -0.199543 -0.459465 Vib (Bot) 3 0.347461D+00 -0.459094 -1.057103 Vib (Bot) 4 0.311038D+00 -0.507187 -1.167840 Vib (Bot) 5 0.268100D+00 -0.571704 -1.316397 Vib (V=0) 0.336317D+01 0.526749 1.212884 Vib (V=0) 1 0.167167D+01 0.223150 0.513822 Vib (V=0) 2 0.130557D+01 0.115801 0.266641 Vib (V=0) 3 0.110888D+01 0.044883 0.103346 Vib (V=0) 4 0.108885D+01 0.036968 0.085122 Vib (V=0) 5 0.106734D+01 0.028304 0.065172 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105147D+06 5.021798 11.563118 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026701 0.000019162 -0.000007400 2 6 -0.000016462 -0.000006293 0.000007895 3 6 -0.000016916 0.000006357 -0.000007678 4 6 0.000026674 -0.000019392 0.000007669 5 6 -0.000022578 0.000023208 -0.000026932 6 6 -0.000022280 -0.000023786 0.000026322 7 1 -0.000006307 -0.000003502 0.000002339 8 1 0.000009277 -0.000009091 0.000000552 9 1 0.000009426 0.000009120 -0.000000703 10 1 -0.000006341 0.000003689 -0.000002434 11 1 0.000002154 -0.000000949 0.000000447 12 1 0.000002046 0.000001142 -0.000000340 13 1 0.000007102 0.000000578 -0.000003317 14 1 0.000007504 -0.000000244 0.000003581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026932 RMS 0.000013065 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015986 RMS 0.000005902 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 0.00706 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05233 0.07533 0.08054 0.09380 0.10158 Eigenvalues --- 0.11041 0.11482 0.12465 0.12502 0.18101 Eigenvalues --- 0.18336 0.20185 0.25973 0.27272 0.28420 Eigenvalues --- 0.31775 0.31911 0.32926 0.33644 0.33924 Eigenvalues --- 0.35731 0.35765 0.35864 0.35910 0.56518 Eigenvalues --- 0.57611 Angle between quadratic step and forces= 57.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008700 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53849 0.00000 0.00000 0.00002 0.00002 2.53851 R2 2.85787 -0.00002 0.00000 -0.00008 -0.00008 2.85779 R3 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R4 2.77261 0.00001 0.00000 0.00002 0.00002 2.77264 R5 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R6 2.53849 0.00000 0.00000 0.00002 0.00002 2.53851 R7 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R8 2.85787 -0.00002 0.00000 -0.00007 -0.00007 2.85779 R9 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R10 2.90948 0.00002 0.00000 0.00007 0.00007 2.90955 R11 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 R12 2.07181 0.00001 0.00000 0.00002 0.00002 2.07183 R13 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 R14 2.07181 0.00001 0.00000 0.00002 0.00002 2.07183 A1 2.10147 0.00001 0.00000 0.00004 0.00004 2.10151 A2 2.10858 -0.00001 0.00000 -0.00010 -0.00010 2.10848 A3 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A4 2.10693 -0.00001 0.00000 -0.00004 -0.00004 2.10689 A5 2.10718 -0.00001 0.00000 -0.00009 -0.00009 2.10709 A6 2.06890 0.00002 0.00000 0.00013 0.00013 2.06903 A7 2.10693 -0.00001 0.00000 -0.00004 -0.00004 2.10689 A8 2.06890 0.00002 0.00000 0.00014 0.00014 2.06903 A9 2.10718 -0.00001 0.00000 -0.00009 -0.00009 2.10709 A10 2.10147 0.00001 0.00000 0.00004 0.00004 2.10151 A11 2.10858 -0.00001 0.00000 -0.00010 -0.00010 2.10848 A12 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A13 1.95324 0.00000 0.00000 -0.00007 -0.00007 1.95317 A14 1.89240 0.00000 0.00000 0.00006 0.00006 1.89247 A15 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A16 1.91173 0.00000 0.00000 0.00001 0.00001 1.91174 A17 1.91895 0.00000 0.00000 -0.00005 -0.00005 1.91889 A18 1.84950 0.00000 0.00000 0.00002 0.00002 1.84951 A19 1.95323 0.00000 0.00000 -0.00007 -0.00007 1.95317 A20 1.89240 0.00000 0.00000 0.00006 0.00006 1.89247 A21 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A22 1.91173 0.00000 0.00000 0.00001 0.00001 1.91174 A23 1.91895 0.00000 0.00000 -0.00005 -0.00005 1.91889 A24 1.84950 0.00000 0.00000 0.00002 0.00002 1.84951 D1 0.03363 0.00000 0.00000 0.00014 0.00014 0.03376 D2 -3.08733 0.00000 0.00000 0.00004 0.00004 -3.08729 D3 3.10503 0.00000 0.00000 0.00001 0.00001 3.10504 D4 -0.01592 0.00000 0.00000 -0.00008 -0.00008 -0.01601 D5 -0.52467 0.00000 0.00000 -0.00020 -0.00020 -0.52487 D6 1.58585 0.00000 0.00000 -0.00019 -0.00019 1.58566 D7 -2.67398 0.00000 0.00000 -0.00011 -0.00011 -2.67410 D8 2.68562 0.00000 0.00000 -0.00007 -0.00007 2.68555 D9 -1.48704 0.00000 0.00000 -0.00007 -0.00007 -1.48711 D10 0.53630 0.00000 0.00000 0.00001 0.00001 0.53632 D11 0.24074 0.00000 0.00000 -0.00009 -0.00009 0.24065 D12 -2.92104 0.00000 0.00000 0.00000 0.00000 -2.92104 D13 -2.92105 0.00000 0.00000 0.00000 0.00000 -2.92104 D14 0.20036 0.00000 0.00000 0.00008 0.00008 0.20045 D15 0.03363 0.00000 0.00000 0.00013 0.00013 0.03376 D16 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D17 -3.08733 0.00000 0.00000 0.00005 0.00005 -3.08729 D18 -0.01592 0.00000 0.00000 -0.00008 -0.00008 -0.01601 D19 -0.52467 0.00000 0.00000 -0.00020 -0.00020 -0.52487 D20 1.58585 0.00000 0.00000 -0.00019 -0.00019 1.58566 D21 -2.67399 0.00000 0.00000 -0.00011 -0.00011 -2.67410 D22 2.68561 0.00000 0.00000 -0.00007 -0.00007 2.68555 D23 -1.48706 0.00000 0.00000 -0.00005 -0.00005 -1.48711 D24 0.53629 0.00000 0.00000 0.00002 0.00002 0.53632 D25 0.73628 0.00000 0.00000 0.00020 0.00020 0.73648 D26 -1.36300 0.00000 0.00000 0.00017 0.00017 -1.36283 D27 2.89457 0.00000 0.00000 0.00017 0.00017 2.89474 D28 -1.36300 0.00000 0.00000 0.00016 0.00016 -1.36283 D29 2.82091 0.00000 0.00000 0.00012 0.00012 2.82103 D30 0.79529 0.00000 0.00000 0.00013 0.00013 0.79542 D31 2.89457 0.00000 0.00000 0.00017 0.00017 2.89474 D32 0.79529 0.00000 0.00000 0.00013 0.00013 0.79542 D33 -1.23033 0.00000 0.00000 0.00014 0.00014 -1.23019 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.056422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5396 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0964 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4052 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8128 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6628 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7181 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7326 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.539 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7181 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.539 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7327 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4052 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8128 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.6629 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.9122 -DE/DX = 0.0 ! ! A14 A(4,5,11) 108.4267 -DE/DX = 0.0 ! ! A15 A(4,5,14) 110.8587 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.5339 -DE/DX = 0.0 ! ! A17 A(6,5,14) 109.9477 -DE/DX = 0.0 ! ! A18 A(11,5,14) 105.9684 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9121 -DE/DX = 0.0 ! ! A20 A(1,6,12) 108.4268 -DE/DX = 0.0 ! ! A21 A(1,6,13) 110.8586 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.5342 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.9476 -DE/DX = 0.0 ! ! A24 A(12,6,13) 105.9683 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9267 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -176.891 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.9053 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.9124 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -30.0612 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 90.8627 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -153.208 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 153.8747 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -85.2013 -DE/DX = 0.0 ! ! D10 D(7,1,6,13) 30.728 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 13.7932 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -167.3632 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -167.3636 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 11.4799 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.9269 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 177.9057 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) -176.8912 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) -0.9124 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -30.0614 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 90.8623 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -153.2083 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 153.8744 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -85.202 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 30.7274 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 42.1858 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -78.0941 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 165.8464 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -78.0939 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 161.6261 -DE/DX = 0.0 ! ! D30 D(11,5,6,13) 45.5667 -DE/DX = 0.0 ! ! D31 D(14,5,6,1) 165.8466 -DE/DX = 0.0 ! ! D32 D(14,5,6,12) 45.5667 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -70.4927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|Freq|RB3LYP|6-31G(d)|C6H8|BHTTH| 22-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d) Freq||Title Card Required||0,1|C,-0.113717,-1.425093,-0.06427 5|C,-1.2602,-0.726183,-0.104137|C,-1.260211,0.726164,0.104136|C,-0.113 739,1.425092,0.064276|C,1.195322,0.731534,-0.239766|C,1.195334,-0.7315 15,0.239766|H,-0.115708,-2.506273,-0.184814|H,-2.211,-1.22705,-0.27251 1|H,-2.211019,1.227015,0.272514|H,-0.115746,2.506271,0.184821|H,1.3613 81,0.7624,-1.330406|H,1.361398,-0.762383,1.330405|H,2.036987,-1.272174 ,-0.208897|H,2.036968,1.272206,0.208892||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-233.4189119|RMSD=1.793e-009|RMSF=1.307e-005|ZeroPoint=0.1227 953|Thermal=0.1279743|Dipole=0.1485829,0.0000003,0.0000018|DipoleDeriv 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Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 01:42:05 2018.