Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11572. 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 21-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex2\reactants\cyclohexadiene\cy popns2214.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.19527 0.73148 -0.23995 H 1.36106 0.76202 -1.33065 H 2.03711 1.27215 0.20838 C 1.19527 -0.73148 0.23995 H 1.36106 -0.76202 1.33065 H 2.03711 -1.27215 -0.20838 C -1.2602 -0.72617 -0.10418 H -2.2109 -1.22716 -0.2727 C -0.11367 -1.42504 -0.06432 H -0.1157 -2.50622 -0.18494 C -1.2602 0.72617 0.10418 H -2.2109 1.22716 0.2727 C -0.11367 1.42504 0.06432 H -0.1157 2.50622 0.18494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1036 estimate D2E/DX2 ! ! R2 R(1,3) 1.0964 estimate D2E/DX2 ! ! R3 R(1,4) 1.5397 estimate D2E/DX2 ! ! R4 R(1,13) 1.5123 estimate D2E/DX2 ! ! R5 R(4,5) 1.1036 estimate D2E/DX2 ! ! R6 R(4,6) 1.0964 estimate D2E/DX2 ! ! R7 R(4,9) 1.5123 estimate D2E/DX2 ! ! R8 R(7,8) 1.0878 estimate D2E/DX2 ! ! R9 R(7,9) 1.3433 estimate D2E/DX2 ! ! R10 R(7,11) 1.4672 estimate D2E/DX2 ! ! R11 R(9,10) 1.0879 estimate D2E/DX2 ! ! R12 R(11,12) 1.0878 estimate D2E/DX2 ! ! R13 R(11,13) 1.3433 estimate D2E/DX2 ! ! R14 R(13,14) 1.0879 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9697 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5317 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.4323 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9451 estimate D2E/DX2 ! ! A5 A(3,1,13) 110.8644 estimate D2E/DX2 ! ! A6 A(4,1,13) 111.9048 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.5317 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.9451 estimate D2E/DX2 ! ! A9 A(1,4,9) 111.9048 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9697 estimate D2E/DX2 ! ! A11 A(5,4,9) 108.4323 estimate D2E/DX2 ! ! A12 A(6,4,9) 110.8644 estimate D2E/DX2 ! ! A13 A(8,7,9) 120.7261 estimate D2E/DX2 ! ! A14 A(8,7,11) 118.5486 estimate D2E/DX2 ! ! A15 A(9,7,11) 120.7151 estimate D2E/DX2 ! ! A16 A(4,9,7) 120.4049 estimate D2E/DX2 ! ! A17 A(4,9,10) 118.6676 estimate D2E/DX2 ! ! A18 A(7,9,10) 120.8079 estimate D2E/DX2 ! ! A19 A(7,11,12) 118.5486 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.7151 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.7261 estimate D2E/DX2 ! ! A22 A(1,13,11) 120.4049 estimate D2E/DX2 ! ! A23 A(1,13,14) 118.6676 estimate D2E/DX2 ! ! A24 A(11,13,14) 120.8079 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 161.6559 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 45.5976 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -78.0635 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 45.5975 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -70.4608 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 165.8781 estimate D2E/DX2 ! ! D7 D(13,1,4,5) -78.0635 estimate D2E/DX2 ! ! D8 D(13,1,4,6) 165.8781 estimate D2E/DX2 ! ! D9 D(13,1,4,9) 42.217 estimate D2E/DX2 ! ! D10 D(2,1,13,11) 90.8343 estimate D2E/DX2 ! ! D11 D(2,1,13,14) -85.2226 estimate D2E/DX2 ! ! D12 D(3,1,13,11) -153.2282 estimate D2E/DX2 ! ! D13 D(3,1,13,14) 30.7149 estimate D2E/DX2 ! ! D14 D(4,1,13,11) -30.0857 estimate D2E/DX2 ! ! D15 D(4,1,13,14) 153.8574 estimate D2E/DX2 ! ! D16 D(1,4,9,7) -30.0857 estimate D2E/DX2 ! ! D17 D(1,4,9,10) 153.8574 estimate D2E/DX2 ! ! D18 D(5,4,9,7) 90.8343 estimate D2E/DX2 ! ! D19 D(5,4,9,10) -85.2226 estimate D2E/DX2 ! ! D20 D(6,4,9,7) -153.2282 estimate D2E/DX2 ! ! D21 D(6,4,9,10) 30.7149 estimate D2E/DX2 ! ! D22 D(8,7,9,4) -176.8888 estimate D2E/DX2 ! ! D23 D(8,7,9,10) -0.9171 estimate D2E/DX2 ! ! D24 D(11,7,9,4) 1.9342 estimate D2E/DX2 ! ! D25 D(11,7,9,10) 177.9059 estimate D2E/DX2 ! ! D26 D(8,7,11,12) 11.4925 estimate D2E/DX2 ! ! D27 D(8,7,11,13) -167.3557 estimate D2E/DX2 ! ! D28 D(9,7,11,12) -167.3557 estimate D2E/DX2 ! ! D29 D(9,7,11,13) 13.7961 estimate D2E/DX2 ! ! D30 D(7,11,13,1) 1.9342 estimate D2E/DX2 ! ! D31 D(7,11,13,14) 177.9059 estimate D2E/DX2 ! ! D32 D(12,11,13,1) -176.8888 estimate D2E/DX2 ! ! D33 D(12,11,13,14) -0.9171 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195265 0.731481 -0.239954 2 1 0 1.361063 0.762018 -1.330651 3 1 0 2.037107 1.272154 0.208379 4 6 0 1.195265 -0.731481 0.239954 5 1 0 1.361063 -0.762018 1.330651 6 1 0 2.037108 -1.272154 -0.208379 7 6 0 -1.260196 -0.726165 -0.104181 8 1 0 -2.210896 -1.227156 -0.272704 9 6 0 -0.113665 -1.425044 -0.064321 10 1 0 -0.115699 -2.506222 -0.184940 11 6 0 -1.260196 0.726165 0.104181 12 1 0 -2.210896 1.227156 0.272704 13 6 0 -0.113665 1.425044 0.064321 14 1 0 -0.115699 2.506222 0.184940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103649 0.000000 3 H 1.096370 1.756669 0.000000 4 C 1.539665 2.173667 2.173534 0.000000 5 H 2.173667 3.066792 2.419584 1.103649 0.000000 6 H 2.173534 2.419584 2.578215 1.096371 1.756670 7 C 2.858751 3.254215 3.868227 2.479465 2.988482 8 H 3.929283 4.223145 4.952123 3.480006 3.942841 9 C 2.528783 2.926031 3.460500 1.512254 2.135503 10 H 3.493476 3.764953 4.366394 2.246968 2.742278 11 C 2.479465 2.988482 3.343825 2.858751 3.254215 12 H 3.480006 3.942841 4.248728 3.929283 4.223145 13 C 1.512254 2.135503 2.161006 2.528783 2.926031 14 H 2.246968 2.742278 2.481541 3.493476 3.764953 6 7 8 9 10 6 H 0.000000 7 C 3.343826 0.000000 8 H 4.248729 1.087760 0.000000 9 C 2.161007 1.343337 2.116828 0.000000 10 H 2.481542 2.117781 2.456331 1.087887 0.000000 11 C 3.868228 1.467200 2.204844 2.443487 3.441190 12 H 4.952124 2.204844 2.514183 3.397959 4.305508 13 C 3.460501 2.443487 3.397959 2.852990 3.939161 14 H 4.366395 3.441190 4.305508 3.939161 5.026073 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.343337 2.116828 0.000000 14 H 2.117781 2.456331 1.087887 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195264 -0.731482 0.239954 2 1 0 1.361062 -0.762020 1.330651 3 1 0 2.037106 -1.272156 -0.208379 4 6 0 1.195266 0.731480 -0.239954 5 1 0 1.361064 0.762016 -1.330651 6 1 0 2.037110 1.272152 0.208379 7 6 0 -1.260195 0.726166 0.104181 8 1 0 -2.210895 1.227159 0.272704 9 6 0 -0.113663 1.425044 0.064321 10 1 0 -0.115696 2.506222 0.184940 11 6 0 -1.260197 -0.726164 -0.104181 12 1 0 -2.210897 -1.227153 -0.272704 13 6 0 -0.113667 -1.425044 -0.064321 14 1 0 -0.115702 -2.506222 -0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411531 2.6739979 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258721911497 -1.382301437422 0.453447344490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.258721911497 -1.382301437422 0.453447344490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.258721911497 -1.382301437422 0.453447344490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258721911497 -1.382301437422 0.453447344490 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.572034656510 -1.440008375538 2.514565968450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.572034656510 -1.440008375538 2.514565968450 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.849571528174 -2.404027219621 -0.393779241845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.849571528174 -2.404027219621 -0.393779241845 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.258725186843 1.382296085395 -0.453447344490 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 10 SP 3 bf 21 - 24 2.258725186843 1.382296085395 -0.453447344490 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 11 SP 1 bf 25 - 28 2.258725186843 1.382296085395 -0.453447344490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.258725186843 1.382296085395 -0.453447344490 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.572038068591 1.440002281118 -2.514565968450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.572038068591 1.440002281118 -2.514565968450 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 3.849579114212 2.404018098083 0.393779241845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 3.849579114212 2.404018098083 0.393779241845 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -2.381423645037 1.372255798670 0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 -2.381423645037 1.372255798670 0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 -2.381423645037 1.372255798670 0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -2.381423645037 1.372255798670 0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -4.177985157928 2.318993712180 0.515335875342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -4.177985157928 2.318993712180 0.515335875342 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -0.214792487493 2.692943141788 0.121549074593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 24 SP 3 bf 57 - 60 -0.214792487493 2.692943141788 0.121549074593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 25 SP 1 bf 61 - 64 -0.214792487493 2.692943141788 0.121549074593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -0.214792487493 2.692943141788 0.121549074593 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.218633769856 4.736073467242 0.349485951016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.218633769856 4.736073467242 0.349485951016 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.381426896579 -1.372250155902 -0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -2.381426896579 -1.372250155902 -0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -2.381426896579 -1.372250155902 -0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.381426896579 -1.372250155902 -0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -4.177990652754 -2.318983812471 -0.515335875342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -4.177990652754 -2.318983812471 -0.515335875342 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -0.214798868399 -2.692942632832 -0.121549074593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -0.214798868399 -2.692942632832 -0.121549074593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -0.214798868399 -2.692942632832 -0.121549074593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -0.214798868399 -2.692942632832 -0.121549074593 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.218644991944 -4.736072949177 -0.349485951016 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 -0.218644991944 -4.736072949177 -0.349485951016 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 218.5609011433 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) = -233.418911872 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 -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 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 0.70160 0.70197 -0.02277 -0.02496 0.00257 2 2S 0.03530 0.03573 -0.00137 -0.00125 0.00008 3 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 6 3S -0.01090 -0.01837 0.00280 0.00303 -0.00067 7 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 13 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 14 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 15 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 16 2 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 17 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 18 3 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 19 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 20 4 C 1S 0.70187 -0.70171 -0.02282 0.02491 0.00257 21 2S 0.03531 -0.03571 -0.00137 0.00124 0.00008 22 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 23 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 24 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 25 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 26 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 27 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 28 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 29 4XX -0.00643 0.00622 -0.00002 -0.00001 0.00004 30 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 31 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 32 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 33 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 34 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 35 5 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 36 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 37 6 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 38 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 39 7 C 1S 0.00112 -0.00184 0.11385 -0.10139 0.69262 40 2S -0.00011 -0.00020 0.00517 -0.00469 0.03442 41 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 42 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 43 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 44 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 45 3PX 0.00016 0.00101 0.00165 -0.00202 -0.00130 46 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 47 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 48 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 49 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 50 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 51 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 52 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 53 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 54 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 55 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 56 9 C 1S 0.02271 -0.02480 0.69306 -0.69341 -0.11409 57 2S 0.00084 -0.00113 0.03447 -0.03450 -0.00615 58 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 59 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 60 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 61 3S 0.00313 -0.00423 -0.01050 0.01071 0.00523 62 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 63 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 64 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 65 4XX -0.00050 0.00047 -0.00639 0.00646 0.00087 66 4YY -0.00030 0.00034 -0.00647 0.00647 0.00094 67 4ZZ -0.00041 0.00031 -0.00665 0.00664 0.00096 68 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 69 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 70 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 71 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 72 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 73 11 C 1S 0.00112 0.00184 0.11363 0.10163 0.69261 74 2S -0.00011 0.00020 0.00516 0.00471 0.03442 75 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 76 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 77 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 78 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 79 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 80 3PY -0.00033 -0.00138 -0.00028 -0.00033 0.00074 81 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 82 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 83 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 84 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 85 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 86 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 87 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 88 12 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 89 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 90 13 C 1S 0.02271 0.02481 0.69158 0.69488 -0.11409 91 2S 0.00084 0.00113 0.03440 0.03457 -0.00615 92 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 93 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 94 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 95 3S 0.00313 0.00423 -0.01048 -0.01074 0.00523 96 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 97 3PY 0.00130 0.00170 -0.00187 -0.00162 0.00154 98 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 99 4XX -0.00050 -0.00047 -0.00637 -0.00647 0.00087 100 4YY -0.00030 -0.00034 -0.00645 -0.00648 0.00094 101 4ZZ -0.00041 -0.00031 -0.00664 -0.00666 0.00096 102 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 103 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 104 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 105 14 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 106 2S 0.00037 0.00020 0.00095 0.00110 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00186 -0.08894 -0.11096 -0.06272 -0.10245 2 2S 0.00027 0.16567 0.21507 0.12106 0.20646 3 2PX 0.00004 -0.03693 0.02489 -0.04252 0.01910 4 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 5 2PZ -0.00001 -0.01382 -0.01052 -0.00032 0.04015 6 3S -0.00313 0.13095 0.18364 0.10490 0.20506 7 3PX 0.00096 -0.00843 0.01144 -0.00690 0.00975 8 3PY -0.00038 0.00474 0.00567 -0.01380 -0.03514 9 3PZ 0.00051 0.00131 -0.00140 0.00217 0.01682 10 4XX 0.00009 0.00171 -0.00510 0.00599 0.00011 11 4YY 0.00005 0.00109 0.00325 -0.00634 -0.01019 12 4ZZ 0.00003 -0.00287 0.00019 -0.00083 0.00339 13 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 14 4XZ -0.00002 0.00126 -0.00145 0.00135 -0.00163 15 4YZ 0.00004 -0.00109 -0.00195 0.00305 0.00532 16 2 H 1S 0.00009 0.04333 0.06717 0.03748 0.09614 17 2S -0.00010 0.00153 0.01503 0.00566 0.03500 18 3 H 1S 0.00007 0.04002 0.07234 0.03992 0.09785 19 2S 0.00016 0.00579 0.01531 0.00892 0.03809 20 4 C 1S -0.00186 -0.08894 -0.11096 0.06273 0.10245 21 2S -0.00027 0.16567 0.21506 -0.12107 -0.20646 22 2PX -0.00004 -0.03693 0.02490 0.04252 -0.01910 23 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 24 2PZ -0.00001 0.01382 0.01052 -0.00032 0.04015 25 3S 0.00313 0.13095 0.18364 -0.10491 -0.20506 26 3PX -0.00096 -0.00843 0.01144 0.00690 -0.00975 27 3PY -0.00038 -0.00474 -0.00567 -0.01380 -0.03514 28 3PZ 0.00051 -0.00131 0.00141 0.00217 0.01682 29 4XX -0.00009 0.00171 -0.00510 -0.00599 -0.00011 30 4YY -0.00005 0.00109 0.00325 0.00634 0.01019 31 4ZZ -0.00003 -0.00287 0.00019 0.00083 -0.00339 32 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 33 4XZ -0.00002 -0.00126 0.00145 0.00135 -0.00163 34 4YZ -0.00004 -0.00109 -0.00195 -0.00305 -0.00532 35 5 H 1S -0.00009 0.04333 0.06717 -0.03748 -0.09614 36 2S 0.00010 0.00153 0.01503 -0.00566 -0.03500 37 6 H 1S -0.00007 0.04002 0.07234 -0.03993 -0.09785 38 2S -0.00016 0.00579 0.01531 -0.00892 -0.03809 39 7 C 1S -0.69475 -0.09472 0.10589 0.07315 -0.07804 40 2S -0.03505 0.18077 -0.20690 -0.14545 0.15889 41 2PX -0.00018 0.05350 0.00091 -0.06342 0.00987 42 2PY 0.00030 -0.02014 0.03760 -0.08558 0.09619 43 2PZ 0.00005 -0.00799 0.00638 -0.00081 0.01615 44 3S 0.01718 0.11809 -0.15158 -0.09248 0.11541 45 3PX 0.00370 0.00463 0.00865 0.01138 -0.02713 46 3PY -0.00300 -0.00393 0.00713 -0.02163 0.03018 47 3PZ -0.00070 -0.00060 0.00036 -0.00231 0.00820 48 4XX 0.00623 0.00269 0.00132 -0.00646 0.00334 49 4YY 0.00607 0.00294 -0.00518 0.00708 -0.00683 50 4ZZ 0.00651 -0.01015 0.01031 0.00654 -0.00636 51 4XY -0.00015 0.00048 0.00095 -0.00506 -0.00048 52 4XZ -0.00001 -0.00140 0.00130 0.00131 -0.00073 53 4YZ -0.00008 0.00181 -0.00267 0.00033 -0.00010 54 8 H 1S 0.00029 0.03726 -0.06327 -0.04174 0.07658 55 2S -0.00046 0.00411 -0.01426 -0.00204 0.02253 56 9 C 1S 0.10186 -0.09271 0.01520 0.12679 -0.01449 57 2S 0.00550 0.17663 -0.02994 -0.24688 0.02807 58 2PX -0.00015 -0.01119 0.10978 0.02206 -0.16967 59 2PY -0.00014 -0.05461 0.01063 0.02039 -0.00572 60 2PZ 0.00001 -0.00629 -0.01061 0.00578 0.03167 61 3S -0.00799 0.11312 -0.02380 -0.19779 0.04087 62 3PX 0.00095 0.00119 0.01982 -0.00003 -0.04194 63 3PY 0.00296 -0.00356 0.00227 -0.00034 -0.00748 64 3PZ 0.00020 -0.00043 -0.00185 0.00085 0.00809 65 4XX -0.00065 0.00303 0.00194 -0.00255 -0.00213 66 4YY -0.00076 0.00222 -0.00019 -0.00092 0.00025 67 4ZZ -0.00087 -0.00972 0.00191 0.01192 -0.00209 68 4XY 0.00005 0.00075 -0.00968 -0.00131 0.00816 69 4XZ -0.00003 -0.00183 -0.00154 0.00233 0.00231 70 4YZ 0.00001 0.00156 0.00077 -0.00205 -0.00182 71 10 H 1S -0.00006 0.03672 -0.00651 -0.07585 0.00979 72 2S -0.00021 0.00377 -0.00150 -0.01736 0.00454 73 11 C 1S 0.69477 -0.09472 0.10588 -0.07316 0.07804 74 2S 0.03505 0.18077 -0.20690 0.14546 -0.15889 75 2PX 0.00018 0.05350 0.00091 0.06342 -0.00987 76 2PY 0.00030 0.02014 -0.03760 -0.08558 0.09619 77 2PZ 0.00005 0.00799 -0.00638 -0.00081 0.01615 78 3S -0.01718 0.11809 -0.15157 0.09249 -0.11541 79 3PX -0.00370 0.00463 0.00865 -0.01138 0.02713 80 3PY -0.00300 0.00393 -0.00713 -0.02163 0.03018 81 3PZ -0.00070 0.00060 -0.00036 -0.00231 0.00820 82 4XX -0.00623 0.00269 0.00132 0.00646 -0.00334 83 4YY -0.00607 0.00294 -0.00518 -0.00708 0.00683 84 4ZZ -0.00651 -0.01015 0.01031 -0.00654 0.00636 85 4XY -0.00015 -0.00048 -0.00095 -0.00506 -0.00048 86 4XZ -0.00001 0.00140 -0.00130 0.00131 -0.00073 87 4YZ 0.00008 0.00181 -0.00267 -0.00033 0.00010 88 12 H 1S -0.00029 0.03726 -0.06327 0.04174 -0.07658 89 2S 0.00046 0.00411 -0.01426 0.00204 -0.02253 90 13 C 1S -0.10186 -0.09271 0.01519 -0.12679 0.01449 91 2S -0.00550 0.17663 -0.02992 0.24689 -0.02807 92 2PX 0.00015 -0.01119 0.10978 -0.02207 0.16967 93 2PY -0.00014 0.05461 -0.01063 0.02039 -0.00572 94 2PZ 0.00001 0.00629 0.01062 0.00578 0.03167 95 3S 0.00799 0.11312 -0.02379 0.19779 -0.04087 96 3PX -0.00095 0.00119 0.01982 0.00003 0.04194 97 3PY 0.00296 0.00356 -0.00227 -0.00034 -0.00748 98 3PZ 0.00020 0.00043 0.00185 0.00085 0.00809 99 4XX 0.00065 0.00303 0.00195 0.00255 0.00213 100 4YY 0.00076 0.00222 -0.00019 0.00092 -0.00025 101 4ZZ 0.00087 -0.00972 0.00191 -0.01192 0.00209 102 4XY 0.00005 -0.00075 0.00968 -0.00131 0.00816 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12 4ZZ 0.13352 0.13025 0.18106 -0.00177 0.12511 13 4XY 0.09433 -0.18077 -0.34376 0.14869 -0.35469 14 4XZ 0.10000 -0.11252 -0.20293 0.08920 -0.04021 15 4YZ 0.35711 -0.17955 -0.05322 0.18034 -0.00546 16 2 H 1S -0.06626 -0.01483 -0.01268 -0.03113 0.01736 17 2S 0.02651 0.05399 -0.02063 -0.00313 0.02254 18 3 H 1S -0.10333 -0.08783 -0.07748 -0.01833 -0.04307 19 2S -0.03958 0.02027 -0.02455 0.00970 0.14330 20 4 C 1S -0.02142 0.01296 0.04021 0.00247 -0.04093 21 2S 0.13741 -0.05118 -0.06129 -0.00528 -0.03380 22 2PX 0.10114 0.07693 0.18149 0.12325 -0.11875 23 2PY -0.24723 -0.08380 -0.09268 -0.14703 0.06040 24 2PZ 0.05278 -0.02015 -0.04129 0.00252 0.03274 25 3S -0.26339 -0.13124 -0.78768 -0.30382 1.33060 26 3PX 0.54945 0.08245 0.40511 0.48231 -0.35062 27 3PY -0.71772 0.08264 -0.28725 -0.69067 0.00569 28 3PZ 0.03618 0.11133 -0.15987 0.06733 0.17217 29 4XX -0.56401 0.12124 -0.18337 -0.33502 -0.04200 30 4YY 0.60425 -0.17987 0.07472 0.32339 0.06792 31 4ZZ -0.13352 0.13025 0.18106 0.00177 -0.12511 32 4XY 0.09433 0.18077 0.34376 0.14869 -0.35469 33 4XZ 0.10000 0.11252 0.20293 0.08920 -0.04021 34 4YZ -0.35711 -0.17955 -0.05322 -0.18034 0.00546 35 5 H 1S 0.06626 -0.01483 -0.01268 0.03113 -0.01736 36 2S -0.02651 0.05399 -0.02063 0.00313 -0.02254 37 6 H 1S 0.10333 -0.08783 -0.07748 0.01833 0.04307 38 2S 0.03958 0.02027 -0.02455 -0.00970 -0.14330 39 7 C 1S 0.04302 0.02456 -0.02477 0.00566 -0.06885 40 2S 0.17457 -0.14720 0.12654 0.13323 0.12439 41 2PX -0.12399 -0.37527 0.23976 0.30254 0.09641 42 2PY -0.13870 -0.31755 0.01363 0.35998 -0.04083 43 2PZ 0.01317 -0.00275 -0.03286 0.01329 -0.02555 44 3S -2.09033 -0.94232 1.05511 -0.01378 2.08179 45 3PX -1.34354 -0.45166 0.44033 0.82547 0.83756 46 3PY 0.04521 -0.18408 0.47834 1.51781 -0.76031 47 3PZ 0.14127 0.05021 -0.03187 0.18300 -0.17172 48 4XX -0.43870 -0.12544 0.52426 0.62322 -0.35854 49 4YY 0.17996 -0.18101 -0.26213 -0.51648 0.48602 50 4ZZ 0.31662 0.24978 -0.17406 -0.05167 -0.32932 51 4XY -0.20399 -0.44653 0.15823 0.51973 0.64362 52 4XZ 0.11672 0.06722 -0.11406 0.02468 0.09505 53 4YZ 0.03522 0.15388 -0.02042 -0.11120 0.10127 54 8 H 1S 0.07208 -0.08629 -0.15646 0.02818 0.29325 55 2S -0.27401 -0.03584 0.10992 -0.01450 0.08908 56 9 C 1S -0.05540 -0.04868 -0.01040 0.00075 0.04235 57 2S -0.03658 0.17422 -0.02885 -0.20469 -0.07118 58 2PX -0.14508 -0.26493 0.33605 0.40732 0.19731 59 2PY -0.19885 -0.19957 0.07904 0.19572 0.08635 60 2PZ -0.01228 -0.01304 -0.02647 -0.02101 -0.00513 61 3S 2.47000 1.09084 -0.24736 -0.62010 -1.60217 62 3PX -0.07867 -0.46490 1.06728 1.32641 -0.20357 63 3PY -0.93128 -0.43688 0.04527 -0.01371 0.79286 64 3PZ -0.17283 -0.04091 -0.09425 -0.26720 0.12217 65 4XX 0.20733 0.69292 0.20752 -0.12670 -0.60749 66 4YY 0.20387 -0.40999 -0.35478 -0.05608 0.49057 67 4ZZ -0.36963 -0.37157 0.02402 0.08759 0.19476 68 4XY 0.02915 0.36437 -0.71637 -0.67277 0.03182 69 4XZ -0.01007 0.02198 -0.13996 -0.04594 0.16765 70 4YZ 0.12062 -0.02324 -0.00454 0.10218 0.02277 71 10 H 1S -0.14757 0.19990 0.17535 0.03479 -0.22476 72 2S 0.24601 -0.02001 -0.08335 0.02742 -0.03529 73 11 C 1S -0.04302 0.02456 -0.02477 -0.00566 0.06885 74 2S -0.17457 -0.14720 0.12654 -0.13323 -0.12439 75 2PX 0.12399 -0.37527 0.23976 -0.30254 -0.09641 76 2PY -0.13870 0.31755 -0.01363 0.35998 -0.04083 77 2PZ 0.01317 0.00275 0.03286 0.01329 -0.02555 78 3S 2.09033 -0.94232 1.05511 0.01378 -2.08179 79 3PX 1.34354 -0.45167 0.44033 -0.82547 -0.83756 80 3PY 0.04521 0.18408 -0.47834 1.51782 -0.76031 81 3PZ 0.14127 -0.05021 0.03187 0.18300 -0.17172 82 4XX 0.43870 -0.12544 0.52426 -0.62322 0.35854 83 4YY -0.17996 -0.18101 -0.26213 0.51647 -0.48602 84 4ZZ -0.31662 0.24978 -0.17406 0.05167 0.32932 85 4XY -0.20399 0.44653 -0.15823 0.51974 0.64362 86 4XZ 0.11672 -0.06722 0.11406 0.02468 0.09505 87 4YZ -0.03522 0.15388 -0.02042 0.11120 -0.10127 88 12 H 1S -0.07208 -0.08629 -0.15646 -0.02818 -0.29325 89 2S 0.27401 -0.03584 0.10992 0.01450 -0.08908 90 13 C 1S 0.05540 -0.04868 -0.01040 -0.00075 -0.04235 91 2S 0.03658 0.17422 -0.02885 0.20469 0.07118 92 2PX 0.14508 -0.26493 0.33605 -0.40732 -0.19731 93 2PY -0.19885 0.19958 -0.07904 0.19572 0.08635 94 2PZ -0.01228 0.01304 0.02647 -0.02101 -0.00513 95 3S -2.47000 1.09084 -0.24736 0.62010 1.60217 96 3PX 0.07867 -0.46490 1.06728 -1.32641 0.20357 97 3PY -0.93128 0.43688 -0.04527 -0.01370 0.79286 98 3PZ -0.17283 0.04091 0.09425 -0.26720 0.12217 99 4XX -0.20733 0.69292 0.20752 0.12670 0.60749 100 4YY -0.20387 -0.40999 -0.35479 0.05608 -0.49057 101 4ZZ 0.36963 -0.37157 0.02402 -0.08759 -0.19476 102 4XY 0.02914 -0.36437 0.71637 -0.67277 0.03182 103 4XZ -0.01007 -0.02198 0.13996 -0.04594 0.16765 104 4YZ -0.12062 -0.02324 -0.00454 -0.10218 -0.02277 105 14 H 1S 0.14757 0.19990 0.17535 -0.03479 0.22476 106 2S -0.24601 -0.02001 -0.08335 -0.02742 0.03529 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24994 2 2S 0.56275 -0.45019 1.48976 -1.14852 1.36345 3 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 4 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 5 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 6 3S 0.30116 -0.59238 1.05837 -1.36809 1.65952 7 3PX 0.09426 -0.02886 0.00747 0.27254 0.00208 8 3PY -0.08626 -0.16051 -0.09274 0.05034 0.12195 9 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 10 4XX -0.31970 0.24234 -1.00337 0.93026 -0.91209 11 4YY -0.31004 0.37257 -0.91112 0.77930 -1.07318 12 4ZZ -0.35849 0.38354 -1.05723 0.78602 -0.94061 13 4XY 0.04584 -0.07324 0.03003 0.10513 -0.00160 14 4XZ 0.01899 -0.03493 0.02542 0.04737 0.00440 15 4YZ -0.00736 -0.03446 -0.03374 0.07517 0.06835 16 2 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 17 2S -0.09994 0.17781 -0.32740 0.21302 -0.29340 18 3 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 19 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 20 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 21 2S 0.56275 0.45019 1.48976 -1.14852 -1.36345 22 2PX -0.04827 -0.04791 0.01424 -0.08877 -0.02109 23 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 24 2PZ 0.00275 0.02216 0.01154 0.00910 0.02084 25 3S 0.30116 0.59238 1.05837 -1.36810 -1.65952 26 3PX 0.09426 0.02885 0.00747 0.27254 -0.00209 27 3PY 0.08626 -0.16051 0.09274 -0.05034 0.12195 28 3PZ 0.07184 -0.04363 -0.03896 0.06535 -0.01082 29 4XX -0.31970 -0.24234 -1.00337 0.93027 0.91209 30 4YY -0.31004 -0.37258 -0.91112 0.77930 1.07318 31 4ZZ -0.35849 -0.38354 -1.05723 0.78603 0.94061 32 4XY -0.04584 -0.07324 -0.03003 -0.10513 -0.00160 33 4XZ -0.01899 -0.03493 -0.02542 -0.04737 0.00440 34 4YZ -0.00736 0.03446 -0.03374 0.07517 -0.06835 35 5 H 1S 0.06571 0.01927 0.09783 0.00334 -0.02178 36 2S -0.09994 -0.17781 -0.32740 0.21302 0.29340 37 6 H 1S 0.02288 0.02419 0.08231 -0.04595 -0.02847 38 2S -0.15973 -0.08200 -0.26727 0.14748 0.26726 39 7 C 1S -0.27963 -0.13919 0.17575 0.08569 -0.24333 40 2S 1.84343 0.90976 -0.92898 -0.44108 1.43541 41 2PX 0.00396 0.10345 0.15546 0.14678 -0.11659 42 2PY -0.04557 0.14528 0.06797 0.10166 0.06251 43 2PZ -0.00596 0.00226 -0.00575 -0.00666 0.03071 44 3S 0.62374 0.40993 -0.88283 -0.77978 1.70170 45 3PX -0.03368 0.00591 -0.25715 -0.25135 0.31456 46 3PY 0.02298 -0.16194 -0.04601 -0.03369 -0.16259 47 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 48 4XX -1.12496 -0.42553 0.75036 0.44641 -1.00283 49 4YY -0.99224 -0.60424 0.59779 0.35784 -1.16254 50 4ZZ -1.08017 -0.55318 0.67231 0.29696 -0.90421 51 4XY 0.00402 0.05636 0.08099 0.12157 -0.10933 52 4XZ 0.00990 0.00127 -0.00351 -0.01644 -0.01258 53 4YZ 0.02032 -0.02239 -0.02345 -0.01155 -0.02996 54 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 0.06773 55 2S -0.24046 -0.07153 0.06757 0.04230 -0.14236 56 9 C 1S -0.15424 -0.29764 -0.15022 -0.26763 0.04993 57 2S 1.08276 1.85281 0.85751 1.52954 -0.18194 58 2PX -0.09429 -0.00880 0.16063 0.03694 -0.17079 59 2PY -0.06784 0.04938 0.06607 0.14314 -0.07328 60 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 61 3S 0.22230 0.87026 0.68220 1.81963 -0.47888 62 3PX 0.00211 -0.00410 -0.24112 0.06700 0.25750 63 3PY 0.02901 -0.03267 -0.14487 -0.44801 0.17134 64 3PZ -0.01189 -0.00615 -0.02046 -0.08175 -0.02369 65 4XX -0.52891 -1.15413 -0.59309 -1.26208 0.25502 66 4YY -0.60131 -1.15795 -0.61156 -1.03246 0.19082 67 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 0.15761 68 4XY 0.04327 -0.03134 -0.15124 -0.00858 0.14817 69 4XZ -0.00964 0.00203 -0.02212 0.02881 0.01503 70 4YZ 0.00280 -0.00713 0.03446 -0.01930 0.00297 71 10 H 1S 0.07922 0.12058 0.07728 0.08244 -0.02683 72 2S -0.12292 -0.22120 -0.09178 -0.12081 0.00691 73 11 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 74 2S 1.84343 -0.90976 -0.92898 -0.44108 -1.43541 75 2PX 0.00396 -0.10345 0.15546 0.14678 0.11659 76 2PY 0.04557 0.14528 -0.06797 -0.10166 0.06251 77 2PZ 0.00596 0.00226 0.00575 0.00666 0.03071 78 3S 0.62374 -0.40993 -0.88282 -0.77979 -1.70170 79 3PX -0.03368 -0.00591 -0.25715 -0.25135 -0.31456 80 3PY -0.02298 -0.16194 0.04601 0.03369 -0.16259 81 3PZ -0.00461 -0.00351 -0.04075 -0.03647 -0.05839 82 4XX -1.12496 0.42554 0.75036 0.44641 1.00282 83 4YY -0.99224 0.60424 0.59779 0.35785 1.16254 84 4ZZ -1.08017 0.55318 0.67230 0.29697 0.90421 85 4XY -0.00402 0.05636 -0.08099 -0.12157 -0.10933 86 4XZ -0.00990 0.00127 0.00351 0.01644 -0.01258 87 4YZ 0.02032 0.02239 -0.02345 -0.01155 0.02996 88 12 H 1S 0.12890 -0.05295 -0.06415 -0.03156 -0.06773 89 2S -0.24046 0.07153 0.06757 0.04230 0.14236 90 13 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 91 2S 1.08276 -1.85280 0.85751 1.52954 0.18194 92 2PX -0.09429 0.00880 0.16063 0.03694 0.17079 93 2PY 0.06784 0.04938 -0.06607 -0.14314 -0.07328 94 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 95 3S 0.22230 -0.87026 0.68220 1.81963 0.47887 96 3PX 0.00211 0.00410 -0.24112 0.06700 -0.25750 97 3PY -0.02901 -0.03267 0.14487 0.44801 0.17134 98 3PZ 0.01189 -0.00615 0.02046 0.08175 -0.02369 99 4XX -0.52891 1.15413 -0.59309 -1.26208 -0.25502 100 4YY -0.60131 1.15795 -0.61157 -1.03246 -0.19081 101 4ZZ -0.59618 1.15499 -0.55077 -1.00191 -0.15760 102 4XY -0.04328 -0.03134 0.15124 0.00858 0.14817 103 4XZ 0.00964 0.00203 0.02212 -0.02881 0.01503 104 4YZ 0.00280 0.00713 0.03446 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-0.01112 0.00000 0.00000 0.00000 -0.00726 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03168 0.00000 0.09693 0.00122 0.03862 106 2S 0.01396 0.00000 0.06283 0.00082 0.02299 96 97 98 99 100 96 3PX 0.05309 97 3PY 0.00000 0.04866 98 3PZ 0.00000 0.00000 0.16998 99 4XX 0.00000 0.00000 0.00000 0.00136 100 4YY 0.00000 0.00000 0.00000 -0.00034 0.00182 101 4ZZ 0.00000 0.00000 0.00000 0.00010 -0.00004 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.04510 0.00044 -0.00130 0.00741 106 2S 0.00000 0.04193 0.00038 -0.00354 0.00656 101 102 103 104 105 101 4ZZ 0.00093 102 4XY 0.00000 0.00094 103 4XZ 0.00000 0.00000 0.00074 104 4YZ 0.00000 0.00000 0.00000 0.00022 105 14 H 1S -0.00072 0.00000 0.00000 0.00017 0.21637 106 2S -0.00078 0.00000 0.00000 0.00003 0.11352 106 106 2S 0.15729 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 16 2 H 1S 0.52574 17 2S 0.32476 18 3 H 1S 0.53050 19 2S 0.32998 20 4 C 1S 1.99208 21 2S 0.68029 22 2PX 0.70624 23 2PY 0.69363 24 2PZ 0.71189 25 3S 0.59795 26 3PX 0.30105 27 3PY 0.25606 28 3PZ 0.33246 29 4XX 0.00163 30 4YY -0.00285 31 4ZZ 0.00724 32 4XY 0.01051 33 4XZ 0.00561 34 4YZ 0.00492 35 5 H 1S 0.52574 36 2S 0.32476 37 6 H 1S 0.53050 38 2S 0.32998 39 7 C 1S 1.99184 40 2S 0.70864 41 2PX 0.75978 42 2PY 0.73306 43 2PZ 0.57774 44 3S 0.50231 45 3PX 0.20188 46 3PY 0.20061 47 3PZ 0.43060 48 4XX 0.01005 49 4YY 0.00173 50 4ZZ -0.02346 51 4XY 0.01195 52 4XZ 0.00384 53 4YZ 0.00534 54 8 H 1S 0.53343 55 2S 0.34384 56 9 C 1S 1.99186 57 2S 0.70786 58 2PX 0.74277 59 2PY 0.73833 60 2PZ 0.56638 61 3S 0.53291 62 3PX 0.18346 63 3PY 0.23508 64 3PZ 0.41582 65 4XX 0.00014 66 4YY 0.01411 67 4ZZ -0.02353 68 4XY 0.00951 69 4XZ 0.00646 70 4YZ 0.00195 71 10 H 1S 0.53225 72 2S 0.34174 73 11 C 1S 1.99184 74 2S 0.70864 75 2PX 0.75978 76 2PY 0.73306 77 2PZ 0.57774 78 3S 0.50231 79 3PX 0.20188 80 3PY 0.20061 81 3PZ 0.43060 82 4XX 0.01005 83 4YY 0.00173 84 4ZZ -0.02346 85 4XY 0.01195 86 4XZ 0.00384 87 4YZ 0.00534 88 12 H 1S 0.53343 89 2S 0.34384 90 13 C 1S 1.99186 91 2S 0.70786 92 2PX 0.74277 93 2PY 0.73833 94 2PZ 0.56638 95 3S 0.53291 96 3PX 0.18346 97 3PY 0.23508 98 3PZ 0.41582 99 4XX 0.00014 100 4YY 0.01411 101 4ZZ -0.02353 102 4XY 0.00951 103 4XZ 0.00646 104 4YZ 0.00195 105 14 H 1S 0.53225 106 2S 0.34174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.359874 0.364904 0.372943 -0.036899 -0.032908 2 H 0.359874 0.606489 -0.037742 -0.036899 0.006698 -0.006978 3 H 0.364904 -0.037742 0.599606 -0.032908 -0.006978 -0.000081 4 C 0.372943 -0.036899 -0.032908 5.031065 0.359874 0.364904 5 H -0.036899 0.006698 -0.006978 0.359874 0.606489 -0.037742 6 H -0.032908 -0.006978 -0.000081 0.364904 -0.037742 0.599606 7 C -0.027372 0.003809 0.000777 -0.035436 -0.007369 0.003142 8 H -0.000093 0.000007 0.000009 0.006482 -0.000178 -0.000148 9 C -0.028051 0.001472 0.003799 0.371965 -0.041263 -0.029602 10 H 0.003777 0.000035 -0.000140 -0.051529 0.002542 -0.004162 11 C -0.035436 -0.007369 0.003142 -0.027372 0.003809 0.000777 12 H 0.006482 -0.000178 -0.000148 -0.000093 0.000007 0.000009 13 C 0.371965 -0.041263 -0.029602 -0.028051 0.001472 0.003799 14 H -0.051529 0.002542 -0.004162 0.003777 0.000035 -0.000140 7 8 9 10 11 12 1 C -0.027372 -0.000093 -0.028051 0.003777 -0.035436 0.006482 2 H 0.003809 0.000007 0.001472 0.000035 -0.007369 -0.000178 3 H 0.000777 0.000009 0.003799 -0.000140 0.003142 -0.000148 4 C -0.035436 0.006482 0.371965 -0.051529 -0.027372 -0.000093 5 H -0.007369 -0.000178 -0.041263 0.002542 0.003809 0.000007 6 H 0.003142 -0.000148 -0.029602 -0.004162 0.000777 0.000009 7 C 4.826546 0.361585 0.665112 -0.035830 0.435981 -0.047882 8 H 0.361585 0.614979 -0.050021 -0.008026 -0.047882 -0.005102 9 C 0.665112 -0.050021 4.934232 0.361438 -0.032211 0.005827 10 H -0.035830 -0.008026 0.361438 0.600691 0.005068 -0.000167 11 C 0.435981 -0.047882 -0.032211 0.005068 4.826546 0.361585 12 H -0.047882 -0.005102 0.005827 -0.000167 0.361585 0.614979 13 C -0.032211 0.005827 -0.039849 0.000278 0.665112 -0.050021 14 H 0.005068 -0.000167 0.000278 0.000013 -0.035830 -0.008026 13 14 1 C 0.371965 -0.051529 2 H -0.041263 0.002542 3 H -0.029602 -0.004162 4 C -0.028051 0.003777 5 H 0.001472 0.000035 6 H 0.003799 -0.000140 7 C -0.032211 0.005068 8 H 0.005827 -0.000167 9 C -0.039849 0.000278 10 H 0.000278 0.000013 11 C 0.665112 -0.035830 12 H -0.050021 -0.008026 13 C 4.934232 0.361438 14 H 0.361438 0.600691 Mulliken charges: 1 1 C -0.298724 2 H 0.149503 3 H 0.139525 4 C -0.298724 5 H 0.149503 6 H 0.139524 7 C -0.115919 8 H 0.122730 9 C -0.123125 10 H 0.126011 11 C -0.115919 12 H 0.122730 13 C -0.123125 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 4 C -0.009696 7 C 0.006810 9 C 0.002886 11 C 0.006810 13 C 0.002886 Electronic spatial extent (au): = 508.2423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8050 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8891 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8237 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609011433D+02 E-N=-9.769112438716D+02 KE= 2.310702987903D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612571 1.422423 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328123 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270646 30 V 0.173890 1.208531 31 V 0.194520 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426756 34 V 0.256379 1.641254 35 V 0.269876 1.467272 36 V 0.342131 1.413705 37 V 0.408895 1.816895 38 V 0.482373 1.628604 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105782 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561522 48 V 0.648332 1.998513 49 V 0.661960 2.269030 50 V 0.724546 2.229231 51 V 0.734608 2.176105 52 V 0.765701 2.541462 53 V 0.833980 2.578701 54 V 0.850222 2.671703 55 V 0.851674 2.756100 56 V 0.865269 2.638505 57 V 0.876678 2.647932 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654469 62 V 0.964984 2.506157 63 V 1.063318 2.192684 64 V 1.066504 2.232263 65 V 1.086373 2.133934 66 V 1.166672 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443751 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578982 2.734066 74 V 1.598497 2.740595 75 V 1.703701 2.741709 76 V 1.727590 3.076559 77 V 1.852887 3.098458 78 V 1.861001 3.120667 79 V 1.902087 3.181700 80 V 1.933571 3.448196 81 V 1.943595 3.337605 82 V 2.007152 3.402463 83 V 2.036410 3.319204 84 V 2.054974 3.426340 85 V 2.181407 3.483694 86 V 2.187769 3.600059 87 V 2.226552 3.577724 88 V 2.238289 3.487724 89 V 2.327946 3.649375 90 V 2.383351 3.764996 91 V 2.389472 3.743274 92 V 2.520274 3.898882 93 V 2.530306 4.099590 94 V 2.559966 3.895592 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691860 4.552065 98 V 2.744467 4.443223 99 V 2.945961 4.824676 100 V 3.174899 4.902443 101 V 4.099211 10.157295 102 V 4.160966 10.201533 103 V 4.172066 10.226326 104 V 4.373298 10.217895 105 V 4.386616 10.231129 106 V 4.602416 10.324147 Total kinetic energy from orbitals= 2.310702987903D+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 0.000017609 -0.000010084 -0.000006977 2 1 -0.000001321 0.000002109 0.000004382 3 1 -0.000005214 -0.000000591 -0.000001030 4 6 0.000017989 0.000009903 0.000006820 5 1 -0.000001327 -0.000002104 -0.000004379 6 1 -0.000005625 0.000000788 0.000001203 7 6 0.000007525 -0.000016279 -0.000000792 8 1 -0.000001252 0.000002091 0.000001817 9 6 -0.000015980 0.000000112 0.000001112 10 1 -0.000001322 0.000000414 0.000003116 11 6 0.000007518 0.000016289 0.000000793 12 1 -0.000001254 -0.000002093 -0.000001814 13 6 -0.000016025 -0.000000141 -0.000001134 14 1 -0.000001320 -0.000000414 -0.000003115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017989 RMS 0.000007308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011890 RMS 0.000003148 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 0.02322 0.03782 0.04061 0.05443 Eigenvalues --- 0.05897 0.09164 0.09278 0.09404 0.12010 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20496 Eigenvalues --- 0.20730 0.21999 0.27677 0.30028 0.30483 Eigenvalues --- 0.33282 0.33282 0.34087 0.34087 0.35058 Eigenvalues --- 0.35058 0.35073 0.35073 0.35105 0.53422 Eigenvalues --- 0.55304 RFO step: Lambda= 0.00000000D+00 EMin= 5.63405227D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008522 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 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08558 R2 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R3 2.90955 0.00000 0.00000 0.00000 0.00000 2.90955 R4 2.85774 0.00001 0.00000 0.00004 0.00004 2.85779 R5 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08558 R6 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R7 2.85774 0.00001 0.00000 0.00004 0.00004 2.85779 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53854 -0.00001 0.00000 -0.00002 -0.00002 2.53852 R10 2.77261 0.00001 0.00000 0.00002 0.00002 2.77262 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R13 2.53854 -0.00001 0.00000 -0.00002 -0.00002 2.53852 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.84952 0.00000 0.00000 0.00000 0.00000 1.84952 A2 1.91169 0.00000 0.00000 0.00003 0.00003 1.91172 A3 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89248 A4 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A5 1.93495 0.00000 0.00000 -0.00003 -0.00003 1.93492 A6 1.95311 0.00000 0.00000 0.00003 0.00003 1.95313 A7 1.91169 0.00000 0.00000 0.00003 0.00003 1.91172 A8 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A9 1.95311 0.00000 0.00000 0.00003 0.00003 1.95313 A10 1.84952 0.00000 0.00000 0.00000 0.00000 1.84952 A11 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89248 A12 1.93495 0.00000 0.00000 -0.00003 -0.00003 1.93492 A13 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A14 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A15 2.10688 0.00000 0.00000 0.00001 0.00001 2.10688 A16 2.10146 0.00000 0.00000 0.00002 0.00002 2.10149 A17 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A18 2.10850 0.00000 0.00000 -0.00002 -0.00002 2.10848 A19 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A20 2.10688 0.00000 0.00000 0.00001 0.00001 2.10688 A21 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A22 2.10146 0.00000 0.00000 0.00002 0.00002 2.10149 A23 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A24 2.10850 0.00000 0.00000 -0.00002 -0.00002 2.10848 D1 2.82143 0.00000 0.00000 -0.00018 -0.00018 2.82125 D2 0.79583 0.00000 0.00000 -0.00019 -0.00019 0.79564 D3 -1.36247 0.00000 0.00000 -0.00017 -0.00017 -1.36264 D4 0.79583 0.00000 0.00000 -0.00019 -0.00019 0.79564 D5 -1.22977 0.00000 0.00000 -0.00021 -0.00021 -1.22998 D6 2.89512 0.00000 0.00000 -0.00018 -0.00018 2.89493 D7 -1.36247 0.00000 0.00000 -0.00017 -0.00017 -1.36264 D8 2.89512 0.00000 0.00000 -0.00018 -0.00018 2.89493 D9 0.73683 0.00000 0.00000 -0.00016 -0.00016 0.73666 D10 1.58536 0.00000 0.00000 0.00014 0.00014 1.58550 D11 -1.48742 0.00000 0.00000 0.00012 0.00012 -1.48729 D12 -2.67434 0.00000 0.00000 0.00011 0.00011 -2.67422 D13 0.53608 0.00000 0.00000 0.00010 0.00010 0.53617 D14 -0.52509 0.00000 0.00000 0.00011 0.00011 -0.52499 D15 2.68532 0.00000 0.00000 0.00009 0.00009 2.68541 D16 -0.52509 0.00000 0.00000 0.00011 0.00011 -0.52499 D17 2.68532 0.00000 0.00000 0.00009 0.00009 2.68541 D18 1.58536 0.00000 0.00000 0.00014 0.00014 1.58550 D19 -1.48742 0.00000 0.00000 0.00012 0.00012 -1.48729 D20 -2.67434 0.00000 0.00000 0.00011 0.00011 -2.67422 D21 0.53608 0.00000 0.00000 0.00010 0.00010 0.53617 D22 -3.08729 0.00000 0.00000 -0.00001 -0.00001 -3.08730 D23 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01600 D24 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D25 3.10504 0.00000 0.00000 0.00002 0.00002 3.10506 D26 0.20058 0.00000 0.00000 -0.00004 -0.00004 0.20054 D27 -2.92091 0.00000 0.00000 -0.00005 -0.00005 -2.92096 D28 -2.92091 0.00000 0.00000 -0.00005 -0.00005 -2.92096 D29 0.24079 0.00000 0.00000 -0.00006 -0.00006 0.24073 D30 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D31 3.10504 0.00000 0.00000 0.00002 0.00002 3.10506 D32 -3.08729 0.00000 0.00000 -0.00001 -0.00001 -3.08731 D33 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01600 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-2.575902D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1036 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5397 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5123 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1036 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0878 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3433 -DE/DX = 0.0 ! ! R10 R(7,11) 1.4672 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3433 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9697 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.4323 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9451 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.8644 -DE/DX = 0.0 ! ! A6 A(4,1,13) 111.9048 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.5317 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.9451 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.9048 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9697 -DE/DX = 0.0 ! ! A11 A(5,4,9) 108.4323 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.8644 -DE/DX = 0.0 ! ! A13 A(8,7,9) 120.7261 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.5486 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.7151 -DE/DX = 0.0 ! ! A16 A(4,9,7) 120.4049 -DE/DX = 0.0 ! ! A17 A(4,9,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(7,9,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.5486 -DE/DX = 0.0 ! ! A20 A(7,11,13) 120.7151 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,13,11) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,13,14) 118.6676 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.8079 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 161.6559 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 45.5976 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -78.0635 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 45.5975 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -70.4608 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 165.8781 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) -78.0635 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) 165.8781 -DE/DX = 0.0 ! ! D9 D(13,1,4,9) 42.217 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) 90.8343 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) -85.2226 -DE/DX = 0.0 ! ! D12 D(3,1,13,11) -153.2282 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) 30.7149 -DE/DX = 0.0 ! ! D14 D(4,1,13,11) -30.0857 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) 153.8574 -DE/DX = 0.0 ! ! D16 D(1,4,9,7) -30.0857 -DE/DX = 0.0 ! ! D17 D(1,4,9,10) 153.8574 -DE/DX = 0.0 ! ! D18 D(5,4,9,7) 90.8343 -DE/DX = 0.0 ! ! D19 D(5,4,9,10) -85.2226 -DE/DX = 0.0 ! ! D20 D(6,4,9,7) -153.2282 -DE/DX = 0.0 ! ! D21 D(6,4,9,10) 30.7149 -DE/DX = 0.0 ! ! D22 D(8,7,9,4) -176.8888 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) -0.9171 -DE/DX = 0.0 ! ! D24 D(11,7,9,4) 1.9342 -DE/DX = 0.0 ! ! D25 D(11,7,9,10) 177.9059 -DE/DX = 0.0 ! ! D26 D(8,7,11,12) 11.4925 -DE/DX = 0.0 ! ! D27 D(8,7,11,13) -167.3557 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) -167.3557 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) 13.7961 -DE/DX = 0.0 ! ! D30 D(7,11,13,1) 1.9342 -DE/DX = 0.0 ! ! D31 D(7,11,13,14) 177.9059 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) -176.8888 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -0.9171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195265 0.731481 -0.239954 2 1 0 1.361063 0.762018 -1.330651 3 1 0 2.037107 1.272154 0.208379 4 6 0 1.195265 -0.731481 0.239954 5 1 0 1.361063 -0.762018 1.330651 6 1 0 2.037108 -1.272154 -0.208379 7 6 0 -1.260196 -0.726165 -0.104181 8 1 0 -2.210896 -1.227156 -0.272704 9 6 0 -0.113665 -1.425044 -0.064321 10 1 0 -0.115699 -2.506222 -0.184940 11 6 0 -1.260196 0.726165 0.104181 12 1 0 -2.210896 1.227156 0.272704 13 6 0 -0.113665 1.425044 0.064321 14 1 0 -0.115699 2.506222 0.184940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103649 0.000000 3 H 1.096370 1.756669 0.000000 4 C 1.539665 2.173667 2.173534 0.000000 5 H 2.173667 3.066792 2.419584 1.103649 0.000000 6 H 2.173534 2.419584 2.578215 1.096371 1.756670 7 C 2.858751 3.254215 3.868227 2.479465 2.988482 8 H 3.929283 4.223145 4.952123 3.480006 3.942841 9 C 2.528783 2.926031 3.460500 1.512254 2.135503 10 H 3.493476 3.764953 4.366394 2.246968 2.742278 11 C 2.479465 2.988482 3.343825 2.858751 3.254215 12 H 3.480006 3.942841 4.248728 3.929283 4.223145 13 C 1.512254 2.135503 2.161006 2.528783 2.926031 14 H 2.246968 2.742278 2.481541 3.493476 3.764953 6 7 8 9 10 6 H 0.000000 7 C 3.343826 0.000000 8 H 4.248729 1.087760 0.000000 9 C 2.161007 1.343337 2.116828 0.000000 10 H 2.481542 2.117781 2.456331 1.087887 0.000000 11 C 3.868228 1.467200 2.204844 2.443487 3.441190 12 H 4.952124 2.204844 2.514183 3.397959 4.305508 13 C 3.460501 2.443487 3.397959 2.852990 3.939161 14 H 4.366395 3.441190 4.305508 3.939161 5.026073 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.343337 2.116828 0.000000 14 H 2.117781 2.456331 1.087887 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195264 -0.731482 0.239954 2 1 0 1.361062 -0.762020 1.330651 3 1 0 2.037106 -1.272156 -0.208379 4 6 0 1.195266 0.731480 -0.239954 5 1 0 1.361064 0.762016 -1.330651 6 1 0 2.037110 1.272152 0.208379 7 6 0 -1.260195 0.726166 0.104181 8 1 0 -2.210895 1.227159 0.272704 9 6 0 -0.113663 1.425044 0.064321 10 1 0 -0.115696 2.506222 0.184940 11 6 0 -1.260197 -0.726164 -0.104181 12 1 0 -2.210897 -1.227153 -0.272704 13 6 0 -0.113667 -1.425044 -0.064321 14 1 0 -0.115702 -2.506222 -0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411531 2.6739979 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C6H8|NS2214|21-Mar -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,1.195265,0.731481, -0.239954|H,1.361063,0.762018,-1.330651|H,2.037107,1.272154,0.208379|C ,1.195265,-0.731481,0.239954|H,1.361063,-0.762018,1.330651|H,2.037108, -1.272154,-0.208379|C,-1.260196,-0.726165,-0.104181|H,-2.210896,-1.227 156,-0.272704|C,-0.113665,-1.425044,-0.064321|H,-0.115699,-2.506222,-0 .18494|C,-1.260196,0.726165,0.104181|H,-2.210896,1.227156,0.272704|C,- 0.113665,1.425044,0.064321|H,-0.115699,2.506222,0.18494||Version=EM64W -G09RevD.01|State=1-A|HF=-233.4189119|RMSD=3.471e-009|RMSF=7.308e-006| Dipole=0.1485152,0.0000002,0.|Quadrupole=1.1522373,0.9065891,-2.058826 4,0.0000009,0.0000003,0.2982987|PG=C01 [X(C6H8)]||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) 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 Tue Mar 21 15:05:29 2017. 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex2\reactants\cyclohexadiene\cypopns2214.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.195265,0.731481,-0.239954 H,0,1.361063,0.762018,-1.330651 H,0,2.037107,1.272154,0.208379 C,0,1.195265,-0.731481,0.239954 H,0,1.361063,-0.762018,1.330651 H,0,2.037108,-1.272154,-0.208379 C,0,-1.260196,-0.726165,-0.104181 H,0,-2.210896,-1.227156,-0.272704 C,0,-0.113665,-1.425044,-0.064321 H,0,-0.115699,-2.506222,-0.18494 C,0,-1.260196,0.726165,0.104181 H,0,-2.210896,1.227156,0.272704 C,0,-0.113665,1.425044,0.064321 H,0,-0.115699,2.506222,0.18494 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1036 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5397 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1036 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3433 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.3433 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9697 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.4323 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.9451 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 110.8644 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 111.9048 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.5317 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.9451 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 111.9048 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9697 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 110.8644 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 120.7261 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 118.5486 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 120.7151 calculate D2E/DX2 analytically ! ! A16 A(4,9,7) 120.4049 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 118.6676 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 120.8079 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 118.5486 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 120.7151 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 120.7261 calculate D2E/DX2 analytically ! ! A22 A(1,13,11) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 118.6676 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 120.8079 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 161.6559 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 45.5976 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -78.0635 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 45.5975 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -70.4608 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 165.8781 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) -78.0635 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) 165.8781 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,9) 42.217 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) 90.8343 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) -85.2226 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,11) -153.2282 calculate D2E/DX2 analytically ! ! D13 D(3,1,13,14) 30.7149 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,11) -30.0857 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,14) 153.8574 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,7) -30.0857 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,10) 153.8574 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,7) 90.8343 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,10) -85.2226 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,7) -153.2282 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,10) 30.7149 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,4) -176.8888 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,10) -0.9171 calculate D2E/DX2 analytically ! ! D24 D(11,7,9,4) 1.9342 calculate D2E/DX2 analytically ! ! D25 D(11,7,9,10) 177.9059 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,12) 11.4925 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,13) -167.3557 calculate D2E/DX2 analytically ! ! D28 D(9,7,11,12) -167.3557 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,13) 13.7961 calculate D2E/DX2 analytically ! ! D30 D(7,11,13,1) 1.9342 calculate D2E/DX2 analytically ! ! D31 D(7,11,13,14) 177.9059 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,1) -176.8888 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) -0.9171 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195265 0.731481 -0.239954 2 1 0 1.361063 0.762018 -1.330651 3 1 0 2.037107 1.272154 0.208379 4 6 0 1.195265 -0.731481 0.239954 5 1 0 1.361063 -0.762018 1.330651 6 1 0 2.037108 -1.272154 -0.208379 7 6 0 -1.260196 -0.726165 -0.104181 8 1 0 -2.210896 -1.227156 -0.272704 9 6 0 -0.113665 -1.425044 -0.064321 10 1 0 -0.115699 -2.506222 -0.184940 11 6 0 -1.260196 0.726165 0.104181 12 1 0 -2.210896 1.227156 0.272704 13 6 0 -0.113665 1.425044 0.064321 14 1 0 -0.115699 2.506222 0.184940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103649 0.000000 3 H 1.096370 1.756669 0.000000 4 C 1.539665 2.173667 2.173534 0.000000 5 H 2.173667 3.066792 2.419584 1.103649 0.000000 6 H 2.173534 2.419584 2.578215 1.096371 1.756670 7 C 2.858751 3.254215 3.868227 2.479465 2.988482 8 H 3.929283 4.223145 4.952123 3.480006 3.942841 9 C 2.528783 2.926031 3.460500 1.512254 2.135503 10 H 3.493476 3.764953 4.366394 2.246968 2.742278 11 C 2.479465 2.988482 3.343825 2.858751 3.254215 12 H 3.480006 3.942841 4.248728 3.929283 4.223145 13 C 1.512254 2.135503 2.161006 2.528783 2.926031 14 H 2.246968 2.742278 2.481541 3.493476 3.764953 6 7 8 9 10 6 H 0.000000 7 C 3.343826 0.000000 8 H 4.248729 1.087760 0.000000 9 C 2.161007 1.343337 2.116828 0.000000 10 H 2.481542 2.117781 2.456331 1.087887 0.000000 11 C 3.868228 1.467200 2.204844 2.443487 3.441190 12 H 4.952124 2.204844 2.514183 3.397959 4.305508 13 C 3.460501 2.443487 3.397959 2.852990 3.939161 14 H 4.366395 3.441190 4.305508 3.939161 5.026073 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.343337 2.116828 0.000000 14 H 2.117781 2.456331 1.087887 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195264 -0.731482 0.239954 2 1 0 1.361062 -0.762020 1.330651 3 1 0 2.037106 -1.272156 -0.208379 4 6 0 1.195266 0.731480 -0.239954 5 1 0 1.361064 0.762016 -1.330651 6 1 0 2.037110 1.272152 0.208379 7 6 0 -1.260195 0.726166 0.104181 8 1 0 -2.210895 1.227159 0.272704 9 6 0 -0.113663 1.425044 0.064321 10 1 0 -0.115696 2.506222 0.184940 11 6 0 -1.260197 -0.726164 -0.104181 12 1 0 -2.210897 -1.227153 -0.272704 13 6 0 -0.113667 -1.425044 -0.064321 14 1 0 -0.115702 -2.506222 -0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411531 2.6739979 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258721911497 -1.382301437422 0.453447344490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.258721911497 -1.382301437422 0.453447344490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.258721911497 -1.382301437422 0.453447344490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258721911497 -1.382301437422 0.453447344490 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.572034656510 -1.440008375538 2.514565968450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.572034656510 -1.440008375538 2.514565968450 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.849571528174 -2.404027219621 -0.393779241845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.849571528174 -2.404027219621 -0.393779241845 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.258725186843 1.382296085395 -0.453447344490 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 10 SP 3 bf 21 - 24 2.258725186843 1.382296085395 -0.453447344490 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 11 SP 1 bf 25 - 28 2.258725186843 1.382296085395 -0.453447344490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.258725186843 1.382296085395 -0.453447344490 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.572038068591 1.440002281118 -2.514565968450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.572038068591 1.440002281118 -2.514565968450 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 3.849579114212 2.404018098083 0.393779241845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 3.849579114212 2.404018098083 0.393779241845 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -2.381423645037 1.372255798670 0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 -2.381423645037 1.372255798670 0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 -2.381423645037 1.372255798670 0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -2.381423645037 1.372255798670 0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -4.177985157928 2.318993712180 0.515335875342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -4.177985157928 2.318993712180 0.515335875342 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -0.214792487493 2.692943141788 0.121549074593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 24 SP 3 bf 57 - 60 -0.214792487493 2.692943141788 0.121549074593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 25 SP 1 bf 61 - 64 -0.214792487493 2.692943141788 0.121549074593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -0.214792487493 2.692943141788 0.121549074593 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.218633769856 4.736073467242 0.349485951016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.218633769856 4.736073467242 0.349485951016 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.381426896579 -1.372250155902 -0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -2.381426896579 -1.372250155902 -0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -2.381426896579 -1.372250155902 -0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.381426896579 -1.372250155902 -0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -4.177990652754 -2.318983812471 -0.515335875342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -4.177990652754 -2.318983812471 -0.515335875342 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -0.214798868399 -2.692942632832 -0.121549074593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -0.214798868399 -2.692942632832 -0.121549074593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -0.214798868399 -2.692942632832 -0.121549074593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -0.214798868399 -2.692942632832 -0.121549074593 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.218644991944 -4.736072949177 -0.349485951016 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 -0.218644991944 -4.736072949177 -0.349485951016 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 218.5609011433 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex2\reactants\cyclohexadiene\cypopns2214.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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.08D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 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 0.70160 0.70197 -0.02277 -0.02496 0.00257 2 2S 0.03530 0.03573 -0.00137 -0.00125 0.00008 3 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 6 3S -0.01090 -0.01837 0.00280 0.00303 -0.00067 7 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 13 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 14 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 15 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 16 2 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 17 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 18 3 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 19 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 20 4 C 1S 0.70187 -0.70171 -0.02282 0.02491 0.00257 21 2S 0.03531 -0.03571 -0.00137 0.00124 0.00008 22 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 23 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 24 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 25 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 26 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 27 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 28 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 29 4XX -0.00643 0.00622 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0.00113 -0.00680 50 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 51 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 52 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 53 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 54 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 55 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 56 9 C 1S 0.02271 -0.02480 0.69306 -0.69341 -0.11409 57 2S 0.00084 -0.00113 0.03448 -0.03450 -0.00615 58 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 59 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 60 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 61 3S 0.00313 -0.00423 -0.01050 0.01071 0.00523 62 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 63 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 64 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 65 4XX -0.00050 0.00047 -0.00639 0.00646 0.00087 66 4YY -0.00030 0.00034 -0.00647 0.00647 0.00094 67 4ZZ -0.00041 0.00031 -0.00665 0.00664 0.00096 68 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 69 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 70 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 71 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 72 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 73 11 C 1S 0.00112 0.00184 0.11363 0.10163 0.69261 74 2S -0.00011 0.00020 0.00516 0.00471 0.03442 75 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 76 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 77 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 78 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 79 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 80 3PY -0.00033 -0.00138 -0.00028 -0.00033 0.00074 81 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 82 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 83 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 84 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 85 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 86 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 87 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 88 12 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 89 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 90 13 C 1S 0.02271 0.02481 0.69158 0.69489 -0.11409 91 2S 0.00084 0.00113 0.03440 0.03457 -0.00615 92 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 93 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 94 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 95 3S 0.00313 0.00423 -0.01048 -0.01074 0.00523 96 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 97 3PY 0.00130 0.00170 -0.00187 -0.00162 0.00154 98 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 99 4XX -0.00050 -0.00047 -0.00637 -0.00647 0.00087 100 4YY -0.00030 -0.00034 -0.00645 -0.00648 0.00094 101 4ZZ -0.00041 -0.00031 -0.00664 -0.00666 0.00096 102 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 103 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 104 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 105 14 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 106 2S 0.00037 0.00020 0.00095 0.00110 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00186 -0.08894 -0.11096 -0.06272 -0.10245 2 2S 0.00027 0.16567 0.21507 0.12106 0.20646 3 2PX 0.00004 -0.03693 0.02489 -0.04252 0.01910 4 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 5 2PZ -0.00001 -0.01382 -0.01052 -0.00032 0.04015 6 3S -0.00313 0.13095 0.18364 0.10490 0.20506 7 3PX 0.00096 -0.00843 0.01144 -0.00690 0.00975 8 3PY -0.00038 0.00474 0.00567 -0.01380 -0.03514 9 3PZ 0.00051 0.00131 -0.00140 0.00217 0.01682 10 4XX 0.00009 0.00171 -0.00510 0.00599 0.00011 11 4YY 0.00005 0.00109 0.00325 -0.00634 -0.01019 12 4ZZ 0.00003 -0.00287 0.00019 -0.00083 0.00339 13 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 14 4XZ -0.00002 0.00126 -0.00145 0.00135 -0.00163 15 4YZ 0.00004 -0.00109 -0.00195 0.00305 0.00532 16 2 H 1S 0.00009 0.04333 0.06717 0.03748 0.09614 17 2S -0.00010 0.00153 0.01503 0.00566 0.03500 18 3 H 1S 0.00007 0.04002 0.07234 0.03992 0.09785 19 2S 0.00016 0.00579 0.01531 0.00892 0.03809 20 4 C 1S -0.00186 -0.08894 -0.11096 0.06273 0.10245 21 2S -0.00027 0.16567 0.21506 -0.12107 -0.20646 22 2PX -0.00004 -0.03693 0.02490 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0.10327 -0.05574 -0.04844 -0.28243 -0.54308 75 2PX -0.06700 -0.02828 -0.08524 -0.10421 -0.25662 76 2PY 0.10629 0.08196 -0.06818 -0.13926 0.06668 77 2PZ -0.00959 0.01980 -0.01139 -0.00496 0.02649 78 3S 0.27629 -0.44258 -0.81157 0.33524 1.71626 79 3PX -0.05786 0.02114 -0.75737 0.09502 1.10210 80 3PY -0.26339 -0.08939 0.01890 0.12010 0.63340 81 3PZ -0.08332 -0.00212 -0.09827 0.03799 0.26497 82 4XX 0.34268 0.14706 0.20000 -0.06947 0.15802 83 4YY -0.19764 -0.11748 -0.00158 0.21730 -0.00402 84 4ZZ -0.13927 -0.11534 -0.23226 -0.15349 -0.22316 85 4XY 0.20763 -0.45435 0.12173 0.22564 -0.12776 86 4XZ -0.01454 -0.08790 -0.00198 -0.04717 0.30358 87 4YZ -0.17359 0.18890 0.00868 0.25125 -0.09972 88 12 H 1S -0.31972 0.20541 -0.25296 -0.13693 0.02259 89 2S -0.02111 -0.01967 -0.10172 0.05710 0.33861 90 13 C 1S -0.00200 -0.01751 -0.02880 -0.00461 -0.02009 91 2S -0.01441 -0.55971 -0.43045 0.29613 -0.20555 92 2PX -0.08655 0.19235 -0.02766 0.00731 0.06763 93 2PY -0.07408 -0.23237 -0.15550 0.16606 -0.11810 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0.33770 78 3S 0.00000 0.00000 0.21736 79 3PX 0.00000 0.00000 0.00000 0.03994 80 3PY 0.07711 0.00000 0.00000 0.00000 0.05167 81 3PZ 0.00000 0.12975 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 0.00177 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00128 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.00662 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02064 0.00234 0.04118 0.03200 0.00844 89 2S 0.01348 0.00147 0.03139 0.02649 0.00792 90 13 C 1S -0.00095 0.00000 -0.00009 -0.00094 -0.00058 91 2S 0.01308 0.00002 0.00864 0.01470 0.00553 92 2PX 0.03152 0.00050 0.01530 0.00169 0.01402 93 2PY 0.00033 -0.00021 0.01042 0.00579 -0.00013 94 2PZ -0.00023 0.03459 -0.00001 0.00021 -0.00012 95 3S 0.00676 -0.00016 -0.00273 0.01301 0.00210 96 3PX 0.01219 0.00032 0.00422 -0.00045 0.00844 97 3PY 0.00003 -0.00019 0.00724 0.00220 0.00192 98 3PZ -0.00014 0.05095 -0.00004 0.00023 -0.00015 99 4XX 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0.00000 0.00001 95 3S -0.00031 0.00097 -0.00057 -0.00084 0.00085 96 3PX 0.00032 -0.00043 -0.00048 -0.00042 0.00009 97 3PY -0.00021 0.00054 -0.00064 -0.00031 -0.00002 98 3PZ 0.08675 0.00002 -0.00002 0.00000 0.00000 99 4XX 0.00003 0.00017 -0.00019 -0.00003 -0.00017 100 4YY 0.00000 -0.00024 0.00006 0.00001 0.00002 101 4ZZ -0.00001 -0.00002 0.00000 0.00002 -0.00004 102 4XY 0.00000 -0.00012 0.00000 -0.00004 0.00004 103 4XZ 0.00128 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00035 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00003 0.00011 0.00000 0.00006 106 2S -0.00003 -0.00068 0.00110 0.00009 0.00016 86 87 88 89 90 86 4XZ 0.00045 87 4YZ 0.00000 0.00063 88 12 H 1S 0.00030 0.00006 0.21739 89 2S 0.00006 0.00001 0.11592 0.16574 90 13 C 1S 0.00000 0.00000 0.00000 0.00026 2.05313 91 2S 0.00000 0.00001 -0.00023 -0.00360 -0.01404 92 2PX 0.00000 0.00002 -0.00077 -0.01131 0.00000 93 2PY 0.00001 0.00000 -0.00001 -0.00006 0.00000 94 2PZ 0.00177 0.00079 -0.00001 -0.00016 0.00000 95 3S -0.00001 0.00000 -0.00410 -0.01541 -0.03054 96 3PX 0.00000 0.00000 -0.00227 -0.01220 0.00000 97 3PY 0.00000 0.00000 -0.00020 -0.00059 0.00000 98 3PZ 0.00108 0.00057 -0.00002 -0.00013 0.00000 99 4XX 0.00000 0.00000 0.00016 0.00098 -0.00129 100 4YY 0.00000 0.00000 -0.00001 -0.00043 -0.00163 101 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00090 102 4XY 0.00000 0.00000 -0.00001 -0.00007 0.00000 103 4XZ 0.00007 0.00003 0.00000 0.00002 0.00000 104 4YZ 0.00004 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00103 -0.00200 106 2S 0.00000 0.00000 -0.00114 -0.00584 -0.00130 91 92 93 94 95 91 2S 0.32777 92 2PX 0.00000 0.41172 93 2PY 0.00000 0.00000 0.41497 94 2PZ 0.00000 0.00000 0.00000 0.33537 95 3S 0.21524 0.00000 0.00000 0.00000 0.24458 96 3PX 0.00000 0.07835 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.07532 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.13373 0.00000 99 4XX -0.00323 0.00000 0.00000 0.00000 -0.00322 100 4YY 0.00220 0.00000 0.00000 0.00000 0.00313 101 4ZZ -0.01112 0.00000 0.00000 0.00000 -0.00726 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03168 0.00000 0.09693 0.00122 0.03862 106 2S 0.01396 0.00000 0.06283 0.00082 0.02299 96 97 98 99 100 96 3PX 0.05309 97 3PY 0.00000 0.04866 98 3PZ 0.00000 0.00000 0.16998 99 4XX 0.00000 0.00000 0.00000 0.00136 100 4YY 0.00000 0.00000 0.00000 -0.00034 0.00182 101 4ZZ 0.00000 0.00000 0.00000 0.00010 -0.00004 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.04510 0.00044 -0.00130 0.00741 106 2S 0.00000 0.04193 0.00038 -0.00354 0.00656 101 102 103 104 105 101 4ZZ 0.00093 102 4XY 0.00000 0.00094 103 4XZ 0.00000 0.00000 0.00074 104 4YZ 0.00000 0.00000 0.00000 0.00022 105 14 H 1S -0.00072 0.00000 0.00000 0.00017 0.21637 106 2S -0.00078 0.00000 0.00000 0.00003 0.11352 106 106 2S 0.15729 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 16 2 H 1S 0.52574 17 2S 0.32476 18 3 H 1S 0.53050 19 2S 0.32998 20 4 C 1S 1.99208 21 2S 0.68029 22 2PX 0.70624 23 2PY 0.69363 24 2PZ 0.71189 25 3S 0.59795 26 3PX 0.30105 27 3PY 0.25606 28 3PZ 0.33246 29 4XX 0.00163 30 4YY -0.00285 31 4ZZ 0.00724 32 4XY 0.01051 33 4XZ 0.00561 34 4YZ 0.00492 35 5 H 1S 0.52574 36 2S 0.32476 37 6 H 1S 0.53050 38 2S 0.32998 39 7 C 1S 1.99184 40 2S 0.70864 41 2PX 0.75978 42 2PY 0.73306 43 2PZ 0.57774 44 3S 0.50231 45 3PX 0.20188 46 3PY 0.20061 47 3PZ 0.43060 48 4XX 0.01005 49 4YY 0.00173 50 4ZZ -0.02346 51 4XY 0.01195 52 4XZ 0.00384 53 4YZ 0.00534 54 8 H 1S 0.53343 55 2S 0.34384 56 9 C 1S 1.99186 57 2S 0.70786 58 2PX 0.74277 59 2PY 0.73833 60 2PZ 0.56638 61 3S 0.53291 62 3PX 0.18346 63 3PY 0.23508 64 3PZ 0.41582 65 4XX 0.00014 66 4YY 0.01411 67 4ZZ -0.02353 68 4XY 0.00951 69 4XZ 0.00646 70 4YZ 0.00195 71 10 H 1S 0.53225 72 2S 0.34174 73 11 C 1S 1.99184 74 2S 0.70864 75 2PX 0.75978 76 2PY 0.73306 77 2PZ 0.57774 78 3S 0.50231 79 3PX 0.20188 80 3PY 0.20061 81 3PZ 0.43060 82 4XX 0.01005 83 4YY 0.00173 84 4ZZ -0.02346 85 4XY 0.01195 86 4XZ 0.00384 87 4YZ 0.00534 88 12 H 1S 0.53343 89 2S 0.34384 90 13 C 1S 1.99186 91 2S 0.70786 92 2PX 0.74277 93 2PY 0.73833 94 2PZ 0.56638 95 3S 0.53291 96 3PX 0.18346 97 3PY 0.23508 98 3PZ 0.41582 99 4XX 0.00014 100 4YY 0.01411 101 4ZZ -0.02353 102 4XY 0.00951 103 4XZ 0.00646 104 4YZ 0.00195 105 14 H 1S 0.53225 106 2S 0.34174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.359874 0.364904 0.372943 -0.036899 -0.032908 2 H 0.359874 0.606489 -0.037742 -0.036899 0.006698 -0.006978 3 H 0.364904 -0.037742 0.599606 -0.032908 -0.006978 -0.000081 4 C 0.372943 -0.036899 -0.032908 5.031065 0.359874 0.364904 5 H -0.036899 0.006698 -0.006978 0.359874 0.606489 -0.037742 6 H -0.032908 -0.006978 -0.000081 0.364904 -0.037742 0.599607 7 C -0.027372 0.003809 0.000777 -0.035436 -0.007369 0.003142 8 H -0.000093 0.000007 0.000009 0.006482 -0.000178 -0.000148 9 C -0.028050 0.001472 0.003799 0.371965 -0.041263 -0.029602 10 H 0.003777 0.000035 -0.000140 -0.051529 0.002542 -0.004162 11 C -0.035436 -0.007369 0.003142 -0.027372 0.003809 0.000777 12 H 0.006482 -0.000178 -0.000148 -0.000093 0.000007 0.000009 13 C 0.371965 -0.041263 -0.029602 -0.028051 0.001472 0.003799 14 H -0.051529 0.002542 -0.004162 0.003777 0.000035 -0.000140 7 8 9 10 11 12 1 C -0.027372 -0.000093 -0.028050 0.003777 -0.035436 0.006482 2 H 0.003809 0.000007 0.001472 0.000035 -0.007369 -0.000178 3 H 0.000777 0.000009 0.003799 -0.000140 0.003142 -0.000148 4 C -0.035436 0.006482 0.371965 -0.051529 -0.027372 -0.000093 5 H -0.007369 -0.000178 -0.041263 0.002542 0.003809 0.000007 6 H 0.003142 -0.000148 -0.029602 -0.004162 0.000777 0.000009 7 C 4.826546 0.361585 0.665112 -0.035830 0.435980 -0.047882 8 H 0.361585 0.614979 -0.050021 -0.008026 -0.047882 -0.005102 9 C 0.665112 -0.050021 4.934232 0.361438 -0.032211 0.005827 10 H -0.035830 -0.008026 0.361438 0.600692 0.005068 -0.000167 11 C 0.435980 -0.047882 -0.032211 0.005068 4.826546 0.361585 12 H -0.047882 -0.005102 0.005827 -0.000167 0.361585 0.614979 13 C -0.032211 0.005827 -0.039849 0.000278 0.665112 -0.050021 14 H 0.005068 -0.000167 0.000278 0.000013 -0.035830 -0.008026 13 14 1 C 0.371965 -0.051529 2 H -0.041263 0.002542 3 H -0.029602 -0.004162 4 C -0.028051 0.003777 5 H 0.001472 0.000035 6 H 0.003799 -0.000140 7 C -0.032211 0.005068 8 H 0.005827 -0.000167 9 C -0.039849 0.000278 10 H 0.000278 0.000013 11 C 0.665112 -0.035830 12 H -0.050021 -0.008026 13 C 4.934232 0.361438 14 H 0.361438 0.600692 Mulliken charges: 1 1 C -0.298724 2 H 0.149503 3 H 0.139525 4 C -0.298724 5 H 0.149503 6 H 0.139524 7 C -0.115919 8 H 0.122729 9 C -0.123125 10 H 0.126011 11 C -0.115919 12 H 0.122729 13 C -0.123125 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 4 C -0.009696 7 C 0.006810 9 C 0.002886 11 C 0.006810 13 C 0.002886 APT charges: 1 1 C 0.103924 2 H -0.043327 3 H -0.031001 4 C 0.103924 5 H -0.043327 6 H -0.031001 7 C 0.000927 8 H 0.001357 9 C -0.029413 10 H -0.002467 11 C 0.000927 12 H 0.001357 13 C -0.029413 14 H -0.002467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 4 C 0.029596 7 C 0.002284 9 C -0.031880 11 C 0.002284 13 C -0.031880 Electronic spatial extent (au): = 508.2423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8891 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8237 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609011433D+02 E-N=-9.769112411045D+02 KE= 2.310702980211D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612571 1.422423 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328123 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948798 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270646 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426756 34 V 0.256379 1.641254 35 V 0.269876 1.467272 36 V 0.342131 1.413705 37 V 0.408895 1.816894 38 V 0.482373 1.628604 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105782 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561522 48 V 0.648332 1.998513 49 V 0.661960 2.269030 50 V 0.724546 2.229231 51 V 0.734608 2.176105 52 V 0.765701 2.541462 53 V 0.833980 2.578701 54 V 0.850222 2.671703 55 V 0.851674 2.756100 56 V 0.865269 2.638505 57 V 0.876678 2.647932 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654469 62 V 0.964984 2.506157 63 V 1.063318 2.192684 64 V 1.066504 2.232263 65 V 1.086373 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443751 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578982 2.734066 74 V 1.598497 2.740595 75 V 1.703701 2.741709 76 V 1.727590 3.076559 77 V 1.852887 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933571 3.448196 81 V 1.943595 3.337605 82 V 2.007152 3.402463 83 V 2.036410 3.319204 84 V 2.054974 3.426340 85 V 2.181407 3.483694 86 V 2.187769 3.600059 87 V 2.226552 3.577724 88 V 2.238289 3.487724 89 V 2.327946 3.649375 90 V 2.383351 3.764996 91 V 2.389472 3.743274 92 V 2.520274 3.898882 93 V 2.530306 4.099590 94 V 2.559967 3.895592 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691860 4.552064 98 V 2.744467 4.443223 99 V 2.945961 4.824676 100 V 3.174899 4.902443 101 V 4.099211 10.157295 102 V 4.160966 10.201533 103 V 4.172066 10.226326 104 V 4.373298 10.217895 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310702980211D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 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 --- -12.5853 -7.8099 -4.9250 -0.0002 0.0006 0.0007 Low frequencies --- 189.1890 300.9964 480.9320 Diagonal vibrational polarizability: 0.9949409 1.1421347 3.9889745 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1890 300.9960 480.9320 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 2 1 -0.29 0.28 0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 3 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 4 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 0.13 0.13 -0.07 5 1 -0.29 -0.28 -0.18 0.34 0.08 0.09 0.31 0.33 -0.03 6 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 7 6 0.02 -0.01 0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 8 1 0.04 -0.04 0.24 0.04 0.01 0.13 0.17 -0.06 0.15 9 6 0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 10 1 0.06 -0.03 0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 11 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 12 1 0.04 0.04 -0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 13 6 0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 14 1 0.06 0.03 -0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 4 5 6 A A A Frequencies -- 519.3751 572.5833 674.7489 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 0.02 -0.04 -0.01 2 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 -0.19 -0.02 0.03 3 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 0.13 -0.01 0.16 4 6 0.01 0.02 -0.01 -0.19 0.06 0.03 -0.02 -0.04 -0.01 5 1 0.31 0.07 0.04 -0.18 0.07 0.03 0.19 -0.02 0.03 6 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 -0.13 -0.01 0.16 7 6 0.00 -0.02 0.17 0.21 0.03 0.03 -0.05 0.04 -0.02 8 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 -0.03 -0.07 0.43 9 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 10 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 0.10 -0.05 0.45 11 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 12 1 0.04 0.08 -0.52 0.06 0.22 0.05 0.03 -0.07 0.43 13 6 -0.03 0.00 0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 14 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 7 8 9 A A A Frequencies -- 765.2542 781.6819 858.7732 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0428 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 2 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 -0.05 -0.04 0.10 3 1 -0.13 0.16 -0.31 0.03 0.01 0.04 0.25 -0.29 0.30 4 6 0.01 0.03 0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 5 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 -0.05 0.04 -0.10 6 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 7 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 8 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 -0.14 -0.04 -0.05 9 6 0.02 0.05 -0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 10 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 11 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 12 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 -0.14 0.04 0.05 13 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 14 1 0.07 0.02 0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 10 11 12 A A A Frequencies -- 938.2262 971.2248 972.5737 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 2 1 0.13 0.16 0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 3 1 0.33 0.34 0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 4 6 -0.15 0.05 0.03 0.03 -0.09 0.04 0.03 0.02 0.00 5 1 -0.13 0.16 0.03 0.05 -0.12 0.04 0.02 -0.08 -0.01 6 1 -0.33 0.34 0.04 0.11 -0.19 0.02 0.01 0.08 -0.05 7 6 0.05 0.04 -0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 8 1 0.18 0.24 0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 9 6 0.08 -0.14 -0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 10 1 0.23 -0.15 -0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 11 6 -0.05 0.04 -0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 12 1 -0.18 0.24 0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 13 6 -0.08 -0.14 -0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 14 1 -0.23 -0.15 -0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 13 14 15 A A A Frequencies -- 989.2776 1012.6115 1053.4396 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 2 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 3 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 4 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 5 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 6 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 7 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 8 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 9 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 10 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 11 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 12 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 13 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 14 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 16 17 18 A A A Frequencies -- 1078.0499 1182.5799 1201.1938 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0315 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 2 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 3 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 4 6 0.06 -0.13 0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 5 1 0.21 -0.26 0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 6 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 7 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 8 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 9 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 10 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 11 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 13 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 14 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 19 20 21 A A A Frequencies -- 1213.4664 1280.9258 1369.8365 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.05 -0.07 0.00 2 1 0.05 0.07 0.00 0.10 0.37 -0.06 0.12 0.19 -0.02 3 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 0.23 0.39 -0.03 4 6 0.00 -0.02 0.00 0.01 -0.06 0.05 0.05 -0.07 0.00 5 1 -0.05 0.07 0.00 0.10 -0.37 0.06 -0.12 0.19 -0.02 6 1 0.05 -0.12 0.02 -0.27 0.42 0.00 -0.23 0.39 -0.03 7 6 0.02 0.03 -0.01 0.04 0.01 0.00 0.02 0.04 0.01 8 1 0.21 0.37 0.05 0.13 0.19 0.00 -0.16 -0.30 -0.03 9 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 0.05 0.01 -0.01 10 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 -0.33 0.00 0.04 11 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 -0.02 0.04 0.01 12 1 -0.21 0.37 0.05 0.13 -0.19 0.00 0.16 -0.30 -0.03 13 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 -0.05 0.01 -0.01 14 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 0.33 0.00 0.04 22 23 24 A A A Frequencies -- 1379.4021 1418.5316 1456.0622 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 2 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 3 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 4 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 5 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 0.10 0.01 0.00 6 1 -0.12 0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 7 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 8 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 9 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 10 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 11 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 12 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 13 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 14 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 25 26 27 A A A Frequencies -- 1499.0526 1510.5901 1659.4710 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.03 -0.05 0.03 -0.03 0.03 -0.03 0.02 2 1 -0.42 0.24 0.09 0.43 -0.21 -0.09 0.10 0.03 -0.01 3 1 -0.16 0.10 -0.47 0.15 -0.10 0.47 0.21 0.19 0.08 4 6 -0.04 -0.03 0.03 -0.05 -0.03 0.03 0.03 0.03 -0.02 5 1 0.42 0.24 0.09 0.43 0.21 0.09 0.10 -0.03 0.01 6 1 0.16 0.10 -0.47 0.15 0.10 -0.47 0.21 -0.19 -0.08 7 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.25 0.28 0.01 8 1 0.01 0.03 0.00 -0.02 -0.02 -0.01 0.04 -0.17 -0.04 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.33 -0.16 0.03 10 1 -0.01 0.00 0.00 -0.06 -0.01 0.01 0.24 -0.19 -0.07 11 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.25 -0.28 -0.01 12 1 -0.01 0.03 0.00 -0.02 0.02 0.01 0.04 0.17 0.04 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.33 0.16 -0.03 14 1 0.01 0.00 0.00 -0.06 0.01 -0.01 0.24 0.19 0.07 28 29 30 A A A Frequencies -- 1724.2960 2979.8652 2991.0224 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6234 5.6396 IR Inten -- 0.5248 14.8652 63.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 2 1 0.07 -0.01 -0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 3 1 0.12 0.03 0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 4 6 -0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 5 1 -0.07 -0.01 -0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 6 1 -0.12 0.03 0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 7 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.29 0.12 -0.02 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 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 3075.6368 3075.9611 3166.1210 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3626 41.9945 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 2 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 3 1 -0.52 0.33 0.28 0.54 -0.35 -0.30 -0.02 0.01 0.01 4 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 5 1 -0.03 -0.01 0.16 -0.02 -0.01 0.04 0.00 0.00 0.00 6 1 0.53 0.34 0.29 0.53 0.34 0.29 0.02 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 10 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 14 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 34 35 36 A A A Frequencies -- 3173.2053 3187.6899 3197.0583 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2537 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 7 6 -0.03 0.02 0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 8 1 0.35 -0.19 -0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 9 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.04 0.00 10 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 11 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 12 1 0.35 0.19 0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 13 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 0.00 14 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03727 358.00166 674.92244 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05521 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 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= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328046D-43 -43.484065 -100.125760 Total V=0 0.994786D+13 12.997730 29.928379 Vib (Bot) 0.110806D-55 -55.955437 -128.842156 Vib (Bot) 1 0.105820D+01 0.024567 0.056567 Vib (Bot) 2 0.631470D+00 -0.199647 -0.459704 Vib (Bot) 3 0.347477D+00 -0.459074 -1.057056 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316376 Vib (V=0) 0.336014D+01 0.526357 1.211982 Vib (V=0) 1 0.167038D+01 0.222814 0.513049 Vib (V=0) 2 0.130545D+01 0.115761 0.266550 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017584 -0.000010079 -0.000006982 2 1 -0.000001316 0.000002107 0.000004385 3 1 -0.000005205 -0.000000587 -0.000001027 4 6 0.000017965 0.000009898 0.000006825 5 1 -0.000001322 -0.000002103 -0.000004382 6 1 -0.000005616 0.000000783 0.000001200 7 6 0.000007575 -0.000016276 -0.000000784 8 1 -0.000001257 0.000002089 0.000001816 9 6 -0.000016017 0.000000146 0.000001110 10 1 -0.000001320 0.000000411 0.000003116 11 6 0.000007567 0.000016286 0.000000784 12 1 -0.000001259 -0.000002091 -0.000001814 13 6 -0.000016062 -0.000000175 -0.000001132 14 1 -0.000001318 -0.000000411 -0.000003115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017965 RMS 0.000007310 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011876 RMS 0.000003149 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 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018621 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R2 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R3 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R4 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R5 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R6 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R10 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R13 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A2 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A3 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A4 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A7 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A8 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A9 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A10 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A14 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A15 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A16 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A17 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A20 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A24 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 D1 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D2 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D3 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D4 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D5 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D6 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D7 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D8 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D9 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D10 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D11 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D12 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D13 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D14 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D15 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D16 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D17 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D18 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D19 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D20 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D21 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D22 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D23 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D24 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D25 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D26 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D27 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D28 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D29 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D30 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D31 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D32 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D33 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.557941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1036 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5397 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5123 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1036 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0878 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3433 -DE/DX = 0.0 ! ! R10 R(7,11) 1.4672 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3433 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9697 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.4323 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9451 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.8644 -DE/DX = 0.0 ! ! A6 A(4,1,13) 111.9048 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.5317 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.9451 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.9048 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9697 -DE/DX = 0.0 ! ! A11 A(5,4,9) 108.4323 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.8644 -DE/DX = 0.0 ! ! A13 A(8,7,9) 120.7261 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.5486 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.7151 -DE/DX = 0.0 ! ! A16 A(4,9,7) 120.4049 -DE/DX = 0.0 ! ! A17 A(4,9,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(7,9,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.5486 -DE/DX = 0.0 ! ! A20 A(7,11,13) 120.7151 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,13,11) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,13,14) 118.6676 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.8079 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 161.6559 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 45.5976 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -78.0635 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 45.5975 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -70.4608 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 165.8781 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) -78.0635 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) 165.8781 -DE/DX = 0.0 ! ! D9 D(13,1,4,9) 42.217 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) 90.8343 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) -85.2226 -DE/DX = 0.0 ! ! D12 D(3,1,13,11) -153.2282 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) 30.7149 -DE/DX = 0.0 ! ! D14 D(4,1,13,11) -30.0857 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) 153.8574 -DE/DX = 0.0 ! ! D16 D(1,4,9,7) -30.0857 -DE/DX = 0.0 ! ! D17 D(1,4,9,10) 153.8574 -DE/DX = 0.0 ! ! D18 D(5,4,9,7) 90.8343 -DE/DX = 0.0 ! ! D19 D(5,4,9,10) -85.2226 -DE/DX = 0.0 ! ! D20 D(6,4,9,7) -153.2282 -DE/DX = 0.0 ! ! D21 D(6,4,9,10) 30.7149 -DE/DX = 0.0 ! ! D22 D(8,7,9,4) -176.8888 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) -0.9171 -DE/DX = 0.0 ! ! D24 D(11,7,9,4) 1.9342 -DE/DX = 0.0 ! ! D25 D(11,7,9,10) 177.9059 -DE/DX = 0.0 ! ! D26 D(8,7,11,12) 11.4925 -DE/DX = 0.0 ! ! D27 D(8,7,11,13) -167.3557 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) -167.3557 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) 13.7961 -DE/DX = 0.0 ! ! D30 D(7,11,13,1) 1.9342 -DE/DX = 0.0 ! ! D31 D(7,11,13,14) 177.9059 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) -176.8888 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -0.9171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C6H8|NS2214|21-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.195265,0.731481,-0.239954|H,1.36 1063,0.762018,-1.330651|H,2.037107,1.272154,0.208379|C,1.195265,-0.731 481,0.239954|H,1.361063,-0.762018,1.330651|H,2.037108,-1.272154,-0.208 379|C,-1.260196,-0.726165,-0.104181|H,-2.210896,-1.227156,-0.272704|C, -0.113665,-1.425044,-0.064321|H,-0.115699,-2.506222,-0.18494|C,-1.2601 96,0.726165,0.104181|H,-2.210896,1.227156,0.272704|C,-0.113665,1.42504 4,0.064321|H,-0.115699,2.506222,0.18494||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-233.4189119|RMSD=1.793e-009|RMSF=7.310e-006|ZeroPoint=0.1227 953|Thermal=0.1279737|Dipole=0.148515,0.0000002,0.|DipoleDeriv=0.08157 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0.00428861,0.03721625,0.02669075||-0.00001758,0.00001008,0.00000698,0. 00000132,-0.00000211,-0.00000439,0.00000520,0.00000059,0.00000103,-0.0 0001796,-0.00000990,-0.00000682,0.00000132,0.00000210,0.00000438,0.000 00562,-0.00000078,-0.00000120,-0.00000757,0.00001628,0.00000078,0.0000 0126,-0.00000209,-0.00000182,0.00001602,-0.00000015,-0.00000111,0.0000 0132,-0.00000041,-0.00000312,-0.00000757,-0.00001629,-0.00000078,0.000 00126,0.00000209,0.00000181,0.00001606,0.00000018,0.00000113,0.0000013 2,0.00000041,0.00000311|||@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 15:07:47 2017.