Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3612. 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 28-Jan-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\c yclohexadiene_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -1.27132 0.72774 -0.08031 H -2.23577 1.20791 -0.22625 C -0.12114 1.41899 -0.04898 H -0.08792 2.49967 -0.15988 C -1.27115 -0.72812 0.08049 H -2.23544 -1.20847 0.22649 C -0.12076 -1.41902 0.04864 H -0.0871 -2.49976 0.15901 C 1.20196 0.748 0.18466 H 1.46161 0.86621 1.25959 H 2.00156 1.26672 -0.37896 C 1.20222 -0.74763 -0.18464 H 2.00151 -1.26602 0.38 H 1.46268 -0.86606 -1.2592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 estimate D2E/DX2 ! ! R2 R(1,3) 1.3423 estimate D2E/DX2 ! ! R3 R(1,5) 1.4647 estimate D2E/DX2 ! ! R4 R(3,4) 1.0869 estimate D2E/DX2 ! ! R5 R(3,9) 1.5018 estimate D2E/DX2 ! ! R6 R(5,6) 1.0872 estimate D2E/DX2 ! ! R7 R(5,7) 1.3423 estimate D2E/DX2 ! ! R8 R(7,8) 1.0869 estimate D2E/DX2 ! ! R9 R(7,12) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.1121 estimate D2E/DX2 ! ! R11 R(9,11) 1.1073 estimate D2E/DX2 ! ! R12 R(9,12) 1.5405 estimate D2E/DX2 ! ! R13 R(12,13) 1.1074 estimate D2E/DX2 ! ! R14 R(12,14) 1.112 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.3994 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.989 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.6114 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.403 estimate D2E/DX2 ! ! A5 A(1,3,9) 121.9015 estimate D2E/DX2 ! ! A6 A(4,3,9) 115.67 estimate D2E/DX2 ! ! A7 A(1,5,6) 116.9887 estimate D2E/DX2 ! ! A8 A(1,5,7) 120.6037 estimate D2E/DX2 ! ! A9 A(6,5,7) 122.4075 estimate D2E/DX2 ! ! A10 A(5,7,8) 122.4075 estimate D2E/DX2 ! ! A11 A(5,7,12) 121.9081 estimate D2E/DX2 ! ! A12 A(8,7,12) 115.6592 estimate D2E/DX2 ! ! A13 A(3,9,10) 107.9732 estimate D2E/DX2 ! ! A14 A(3,9,11) 110.3468 estimate D2E/DX2 ! ! A15 A(3,9,12) 113.3668 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.8781 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5632 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4301 estimate D2E/DX2 ! ! A19 A(7,12,9) 113.3679 estimate D2E/DX2 ! ! A20 A(7,12,13) 110.3251 estimate D2E/DX2 ! ! A21 A(7,12,14) 107.9883 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.4114 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.5778 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.8893 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.4922 estimate D2E/DX2 ! ! D2 D(2,1,3,9) 178.5755 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -179.6706 estimate D2E/DX2 ! ! D4 D(5,1,3,9) -1.5872 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -10.9419 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 169.1907 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 169.2123 estimate D2E/DX2 ! ! D8 D(3,1,5,7) -10.6551 estimate D2E/DX2 ! ! D9 D(1,3,9,10) -98.1361 estimate D2E/DX2 ! ! D10 D(1,3,9,11) 146.5821 estimate D2E/DX2 ! ! D11 D(1,3,9,12) 23.4403 estimate D2E/DX2 ! ! D12 D(4,3,9,10) 80.0685 estimate D2E/DX2 ! ! D13 D(4,3,9,11) -35.2133 estimate D2E/DX2 ! ! D14 D(4,3,9,12) -158.3551 estimate D2E/DX2 ! ! D15 D(1,5,7,8) -179.639 estimate D2E/DX2 ! ! D16 D(1,5,7,12) -1.5441 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 0.5009 estimate D2E/DX2 ! ! D18 D(6,5,7,12) 178.5958 estimate D2E/DX2 ! ! D19 D(5,7,12,9) 23.3987 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 146.5004 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -98.2075 estimate D2E/DX2 ! ! D22 D(8,7,12,9) -158.3857 estimate D2E/DX2 ! ! D23 D(8,7,12,13) -35.2839 estimate D2E/DX2 ! ! D24 D(8,7,12,14) 80.0081 estimate D2E/DX2 ! ! D25 D(3,9,12,7) -32.653 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -156.2564 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 88.0591 estimate D2E/DX2 ! ! D28 D(10,9,12,7) 88.0287 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -35.5747 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -151.2592 estimate D2E/DX2 ! ! D31 D(11,9,12,7) -156.2979 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 80.0987 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -35.5858 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 -1.271315 0.727739 -0.080306 2 1 0 -2.235768 1.207908 -0.226252 3 6 0 -0.121144 1.418992 -0.048978 4 1 0 -0.087915 2.499665 -0.159883 5 6 0 -1.271148 -0.728117 0.080490 6 1 0 -2.235443 -1.208473 0.226486 7 6 0 -0.120758 -1.419016 0.048636 8 1 0 -0.087099 -2.499755 0.159006 9 6 0 1.201958 0.748001 0.184664 10 1 0 1.461614 0.866207 1.259592 11 1 0 2.001555 1.266720 -0.378961 12 6 0 1.202216 -0.747629 -0.184636 13 1 0 2.001513 -1.266021 0.380001 14 1 0 1.462682 -0.866063 -1.259203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087213 0.000000 3 C 1.342276 2.132514 0.000000 4 H 2.132250 2.507252 1.086857 0.000000 5 C 1.464709 2.184668 2.439129 3.446215 0.000000 6 H 2.184624 2.458428 3.383742 4.302493 1.087162 7 C 2.439050 3.383720 2.839686 3.924362 1.342294 8 H 3.446209 4.302554 3.924410 5.009580 2.132332 9 C 2.487509 3.492610 1.501804 2.202456 2.882018 10 H 3.046867 3.999391 2.126746 2.661604 3.376409 11 H 3.330371 4.240482 2.153585 2.435987 3.860188 12 C 2.882005 3.955451 2.542426 3.494277 2.487610 13 H 3.859840 4.943927 3.449491 4.340228 3.330069 14 H 3.377091 4.364273 3.032264 3.865356 3.047562 6 7 8 9 10 6 H 0.000000 7 C 2.132569 0.000000 8 H 2.507458 1.086881 0.000000 9 C 3.955410 2.542448 3.494316 0.000000 10 H 4.363466 3.031923 3.865165 1.112144 0.000000 11 H 4.944219 3.449671 4.340302 1.107293 1.771102 12 C 3.492692 1.501811 2.202355 1.540549 2.181181 13 H 4.240127 2.153426 2.435824 2.175714 2.368875 14 H 4.000081 2.126848 2.661219 2.181268 3.056974 11 12 13 14 11 H 0.000000 12 C 2.175846 0.000000 13 H 2.644012 1.107439 0.000000 14 H 2.369382 1.112009 1.771241 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 1.271320 -0.727730 -0.080306 2 1 0 2.235777 -1.207892 -0.226252 3 6 0 0.121154 -1.418991 -0.048978 4 1 0 0.087933 -2.499664 -0.159883 5 6 0 1.271143 0.728126 0.080490 6 1 0 2.235434 1.208489 0.226486 7 6 0 0.120748 1.419017 0.048636 8 1 0 0.087081 2.499756 0.159006 9 6 0 -1.201953 -0.748010 0.184664 10 1 0 -1.461608 -0.866217 1.259592 11 1 0 -2.001546 -1.266734 -0.378961 12 6 0 -1.202222 0.747620 -0.184636 13 1 0 -2.001522 1.266007 0.380001 14 1 0 -1.462688 0.866053 -1.259203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833515 5.0088079 2.6463500 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.402446865993 -1.375209614063 -0.151756604517 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 2.402446865993 -1.375209614063 -0.151756604517 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 2.402446865993 -1.375209614063 -0.151756604517 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.402446865993 -1.375209614063 -0.151756604517 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.225005494206 -2.282584284621 -0.427554574708 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 4.225005494206 -2.282584284621 -0.427554574708 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 0.228948157369 -2.681504258424 -0.092555264226 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 0.228948157369 -2.681504258424 -0.092555264226 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 0.228948157369 -2.681504258424 -0.092555264226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 0.228948157369 -2.681504258424 -0.092555264226 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.166169279715 -4.723680723635 -0.302135340994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.166169279715 -4.723680723635 -0.302135340994 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.402111300405 1.375959512491 0.152103798746 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.402111300405 1.375959512491 0.152103798746 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.402111300405 1.375959512491 0.152103798746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.402111300405 1.375959512491 0.152103798746 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.224358168881 2.283714033506 0.427996255243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.224358168881 2.283714033506 0.427996255243 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.228179772006 2.681553619075 0.091908462509 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 0.228179772006 2.681553619075 0.091908462509 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 0.228179772006 2.681553619075 0.091908462509 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.228179772006 2.681553619075 0.091908462509 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.164558647180 4.723853888187 0.300477535796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.164558647180 4.723853888187 0.300477535796 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.271361477652 -1.413533190129 0.348964128913 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -2.271361477652 -1.413533190129 0.348964128913 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -2.271361477652 -1.413533190129 0.348964128913 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.271361477652 -1.413533190129 0.348964128913 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.762038584047 -1.636913721112 2.380283661484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.762038584047 -1.636913721112 2.380283661484 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.782373704977 -2.393781014332 -0.716132762734 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.782373704977 -2.393781014332 -0.716132762734 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.271869554208 1.412797902383 -0.348911731961 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 C12 Shell 34 SP 3 bf 89 - 92 -2.271869554208 1.412797902383 -0.348911731961 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 C12 Shell 35 SP 1 bf 93 - 96 -2.271869554208 1.412797902383 -0.348911731961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.271869554208 1.412797902383 -0.348911731961 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.782329097829 2.392405841649 0.718097562533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.782329097829 2.392405841649 0.718097562533 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.764080586606 1.636602152357 -2.379549073398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.764080586606 1.636602152357 -2.379549073398 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 218.3743444047 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= 1.25D-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=17066812. 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) = -233.417417686 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58447 -0.50004 -0.47833 -0.44083 -0.41873 Alpha occ. eigenvalues -- -0.40870 -0.38389 -0.36356 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09755 0.13409 0.13700 Alpha virt. eigenvalues -- 0.14994 0.16856 0.17485 0.19442 0.21603 Alpha virt. eigenvalues -- 0.23699 0.26269 0.26642 0.34702 0.42526 Alpha virt. eigenvalues -- 0.48708 0.50163 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58821 0.60854 0.61081 0.63701 0.64833 Alpha virt. eigenvalues -- 0.65615 0.66084 0.71687 0.73291 0.76722 Alpha virt. eigenvalues -- 0.83291 0.85243 0.85690 0.86746 0.87674 Alpha virt. eigenvalues -- 0.90707 0.91016 0.93845 0.94475 0.96800 Alpha virt. eigenvalues -- 1.04687 1.06099 1.07633 1.16826 1.23550 Alpha virt. eigenvalues -- 1.34782 1.36543 1.41148 1.49501 1.51540 Alpha virt. eigenvalues -- 1.58322 1.62075 1.72416 1.75266 1.85135 Alpha virt. eigenvalues -- 1.87241 1.87532 1.93256 1.96224 2.00911 Alpha virt. eigenvalues -- 2.04279 2.06399 2.16610 2.19665 2.21809 Alpha virt. eigenvalues -- 2.23966 2.33842 2.36172 2.39489 2.51282 Alpha virt. eigenvalues -- 2.54005 2.56760 2.61865 2.67867 2.69148 Alpha virt. eigenvalues -- 2.74929 2.96033 3.20048 4.09491 4.16570 Alpha virt. eigenvalues -- 4.17129 4.36369 4.39079 4.62032 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.00047 0.00101 0.02842 0.15476 0.68335 2 2S -0.00013 0.00018 0.00126 0.00709 0.03396 3 2PX 0.00011 0.00000 0.00005 0.00034 -0.00010 4 2PY -0.00001 0.00004 -0.00009 0.00018 -0.00008 5 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 6 3S 0.00043 -0.00279 -0.00036 0.00416 -0.00798 7 3PX -0.00016 0.00131 0.00021 -0.00284 0.00125 8 3PY -0.00032 -0.00148 -0.00008 -0.00030 0.00073 9 3PZ 0.00000 -0.00014 0.00004 0.00024 -0.00009 10 4XX 0.00000 0.00005 -0.00029 -0.00170 -0.00642 11 4YY 0.00002 0.00002 -0.00033 -0.00174 -0.00672 12 4ZZ -0.00010 0.00005 -0.00032 -0.00166 -0.00668 13 4XY 0.00004 0.00001 -0.00005 -0.00005 0.00006 14 4XZ -0.00001 -0.00002 0.00001 -0.00001 -0.00004 15 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 16 2 H 1S -0.00003 -0.00007 -0.00004 -0.00005 -0.00031 17 2S 0.00011 -0.00039 0.00010 0.00073 0.00114 18 3 C 1S 0.01533 0.01687 0.11829 0.97274 -0.11677 19 2S 0.00049 0.00064 0.00582 0.04845 -0.00628 20 2PX 0.00014 0.00007 0.00000 -0.00016 -0.00021 21 2PY -0.00014 -0.00001 0.00000 0.00015 -0.00021 22 2PZ 0.00000 -0.00003 -0.00001 0.00004 -0.00002 23 3S 0.00303 0.00521 -0.00105 -0.01524 0.00514 24 3PX -0.00189 -0.00171 0.00004 0.00011 0.00116 25 3PY 0.00119 0.00218 0.00001 -0.00259 0.00151 26 3PZ 0.00024 0.00038 -0.00010 -0.00034 0.00010 27 4XX -0.00043 -0.00042 -0.00106 -0.00901 0.00089 28 4YY -0.00023 -0.00027 -0.00112 -0.00910 0.00097 29 4ZZ -0.00033 -0.00026 -0.00118 -0.00935 0.00099 30 4XY 0.00008 0.00011 0.00003 0.00015 -0.00002 31 4XZ 0.00002 0.00005 0.00001 -0.00003 0.00001 32 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 33 4 H 1S -0.00007 -0.00004 -0.00005 -0.00041 0.00003 34 2S 0.00034 0.00030 0.00024 0.00142 0.00009 35 5 C 1S 0.00051 -0.00099 0.15664 -0.00982 0.70051 36 2S -0.00012 -0.00018 0.00716 -0.00049 0.03482 37 2PX 0.00011 0.00000 0.00034 -0.00004 -0.00010 38 2PY 0.00001 0.00004 -0.00015 0.00013 0.00007 39 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 40 3S 0.00033 0.00281 0.00395 -0.00136 -0.00842 41 3PX -0.00011 -0.00131 -0.00271 0.00090 0.00135 42 3PY 0.00037 -0.00147 0.00031 0.00000 -0.00066 43 3PZ 0.00001 -0.00014 -0.00025 0.00002 0.00011 44 4XX 0.00000 -0.00005 -0.00172 0.00013 -0.00658 45 4YY 0.00002 -0.00002 -0.00176 0.00010 -0.00687 46 4ZZ -0.00010 -0.00005 -0.00169 0.00009 -0.00684 47 4XY -0.00004 0.00001 0.00006 0.00004 -0.00007 48 4XZ 0.00001 -0.00002 0.00001 -0.00001 0.00004 49 4YZ 0.00001 -0.00001 -0.00001 0.00000 -0.00002 50 6 H 1S -0.00004 0.00007 -0.00006 -0.00003 -0.00032 51 2S 0.00010 0.00040 0.00073 -0.00008 0.00115 52 7 C 1S 0.01597 -0.01631 0.97244 -0.12127 -0.11899 53 2S 0.00051 -0.00062 0.04841 -0.00611 -0.00640 54 2PX 0.00015 -0.00007 -0.00016 0.00004 -0.00021 55 2PY 0.00014 0.00000 -0.00015 0.00004 0.00021 56 2PZ 0.00000 -0.00003 -0.00004 0.00002 0.00002 57 3S 0.00323 -0.00509 -0.01505 0.00268 0.00535 58 3PX -0.00195 0.00164 0.00012 0.00001 0.00119 59 3PY -0.00127 0.00214 0.00251 -0.00064 -0.00159 60 3PZ -0.00025 0.00037 0.00036 0.00001 -0.00010 61 4XX -0.00045 0.00040 -0.00900 0.00116 0.00091 62 4YY -0.00024 0.00027 -0.00910 0.00113 0.00099 63 4ZZ -0.00034 0.00025 -0.00935 0.00113 0.00101 64 4XY -0.00008 0.00011 -0.00015 0.00000 0.00002 65 4XZ -0.00003 0.00005 0.00003 -0.00002 -0.00001 66 4YZ -0.00004 -0.00004 0.00002 -0.00001 0.00000 67 8 H 1S -0.00008 0.00004 -0.00041 0.00005 0.00004 68 2S 0.00035 -0.00028 0.00144 -0.00012 0.00010 69 9 C 1S 0.68875 0.71503 -0.00210 -0.02283 0.00212 70 2S 0.03458 0.03644 -0.00021 -0.00135 0.00006 71 2PX 0.00006 0.00004 -0.00009 -0.00022 -0.00004 72 2PY -0.00004 0.00005 -0.00010 0.00007 0.00001 73 2PZ 0.00004 -0.00003 -0.00008 0.00009 -0.00002 74 3S -0.01044 -0.01930 -0.00017 0.00451 -0.00058 75 3PX -0.00090 -0.00151 0.00024 0.00217 -0.00025 76 3PY 0.00122 -0.00222 0.00003 -0.00018 0.00000 77 3PZ -0.00017 0.00088 0.00056 -0.00048 0.00013 78 4XX -0.00631 -0.00633 -0.00002 -0.00011 0.00004 79 4YY -0.00652 -0.00616 -0.00001 -0.00004 0.00001 80 4ZZ -0.00623 -0.00625 -0.00003 0.00013 -0.00004 81 4XY 0.00003 -0.00001 0.00004 0.00018 -0.00004 82 4XZ 0.00002 0.00006 0.00002 0.00004 -0.00002 83 4YZ 0.00009 -0.00002 -0.00003 -0.00005 0.00002 84 10 H 1S -0.00008 0.00025 -0.00009 -0.00021 0.00001 85 2S 0.00201 0.00195 -0.00019 0.00051 -0.00008 86 11 H 1S -0.00006 0.00018 0.00005 -0.00009 0.00002 87 2S 0.00173 0.00209 0.00038 0.00016 0.00007 88 12 C 1S 0.71486 -0.68894 -0.02269 0.00351 0.00215 89 2S 0.03591 -0.03512 -0.00136 0.00012 0.00006 90 2PX 0.00007 -0.00004 -0.00023 -0.00003 -0.00004 91 2PY 0.00004 0.00005 -0.00004 0.00011 -0.00001 92 2PZ -0.00003 -0.00003 -0.00007 0.00010 0.00002 93 3S -0.01115 0.01890 0.00433 -0.00126 -0.00066 94 3PX -0.00096 0.00148 0.00216 -0.00029 -0.00028 95 3PY -0.00114 -0.00226 0.00017 -0.00007 0.00001 96 3PZ 0.00014 0.00089 0.00033 -0.00066 -0.00014 97 4XX -0.00654 0.00609 -0.00012 0.00001 0.00004 98 4YY -0.00674 0.00591 -0.00004 0.00000 0.00002 99 4ZZ -0.00646 0.00601 0.00012 -0.00006 -0.00004 100 4XY -0.00003 -0.00001 -0.00019 0.00001 0.00004 101 4XZ -0.00002 0.00006 -0.00005 -0.00001 0.00002 102 4YZ 0.00009 0.00002 -0.00005 -0.00001 0.00002 103 13 H 1S -0.00006 -0.00018 -0.00007 0.00007 0.00002 104 2S 0.00181 -0.00203 0.00024 0.00033 0.00007 105 14 H 1S -0.00007 -0.00025 -0.00023 -0.00003 0.00001 106 2S 0.00208 -0.00187 0.00044 -0.00031 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S 0.70280 -0.09458 0.10673 0.07100 0.08166 2 2S 0.03550 0.18048 -0.20854 -0.14101 -0.16624 3 2PX -0.00019 -0.05321 -0.00140 0.06320 0.01278 4 2PY 0.00029 0.02129 -0.04039 0.08259 0.10015 5 2PZ 0.00003 0.00605 -0.00472 0.00074 0.01327 6 3S -0.01786 0.11776 -0.15113 -0.09242 -0.12214 7 3PX 0.00409 -0.00427 -0.01018 -0.01016 -0.02883 8 3PY -0.00309 0.00420 -0.00769 0.01913 0.02990 9 3PZ -0.00057 0.00032 -0.00006 0.00161 0.00663 10 4XX -0.00630 0.00286 0.00107 -0.00650 -0.00383 11 4YY -0.00615 0.00287 -0.00516 0.00716 0.00766 12 4ZZ -0.00659 -0.01027 0.01055 0.00638 0.00662 13 4XY 0.00016 0.00053 0.00090 -0.00512 0.00013 14 4XZ 0.00000 -0.00116 0.00116 0.00107 0.00078 15 4YZ 0.00006 0.00143 -0.00213 0.00023 0.00006 16 2 H 1S -0.00031 0.03718 -0.06382 -0.03927 -0.07808 17 2S 0.00039 0.00395 -0.01384 -0.00177 -0.02240 18 3 C 1S -0.10623 -0.09345 0.01386 0.12702 0.01632 19 2S -0.00577 0.17796 -0.02695 -0.24749 -0.03190 20 2PX -0.00015 0.00901 -0.11130 -0.01537 -0.17695 21 2PY -0.00016 0.05393 -0.01231 -0.01928 -0.00993 22 2PZ 0.00000 0.00481 0.00836 -0.00449 0.02483 23 3S 0.00864 0.11452 -0.02410 -0.19629 -0.04517 24 3PX 0.00108 -0.00190 -0.01987 0.00162 -0.04358 25 3PY 0.00330 0.00372 -0.00461 0.00225 -0.00772 26 3PZ 0.00016 0.00039 0.00141 -0.00040 0.00629 27 4XX 0.00068 0.00322 0.00218 -0.00281 0.00229 28 4YY 0.00079 0.00207 -0.00012 -0.00072 -0.00003 29 4ZZ 0.00090 -0.00995 0.00168 0.01209 0.00186 30 4XY -0.00005 0.00092 -0.00963 -0.00152 -0.00825 31 4XZ 0.00003 -0.00143 -0.00122 0.00184 -0.00178 32 4YZ -0.00001 0.00130 0.00062 -0.00177 0.00138 33 4 H 1S 0.00007 0.03729 -0.00390 -0.07613 -0.00679 34 2S 0.00029 0.00380 -0.00143 -0.01650 -0.00275 35 5 C 1S -0.68579 -0.09458 0.10658 -0.07124 -0.08169 36 2S -0.03465 0.18048 -0.20824 0.14147 0.16630 37 2PX 0.00019 -0.05320 -0.00155 -0.06321 -0.01275 38 2PY 0.00030 -0.02131 0.04057 0.08247 0.10007 39 2PZ 0.00003 -0.00607 0.00474 0.00070 0.01323 40 3S 0.01766 0.11776 -0.15093 0.09276 0.12218 41 3PX -0.00406 -0.00427 -0.01016 0.01018 0.02884 42 3PY -0.00311 -0.00420 0.00772 0.01912 0.02989 43 3PZ -0.00057 -0.00032 0.00006 0.00161 0.00663 44 4XX 0.00614 0.00286 0.00108 0.00650 0.00382 45 4YY 0.00599 0.00287 -0.00518 -0.00715 -0.00766 46 4ZZ 0.00642 -0.01027 0.01054 -0.00640 -0.00662 47 4XY 0.00016 -0.00053 -0.00091 -0.00511 0.00013 48 4XZ 0.00000 0.00116 -0.00116 0.00108 0.00079 49 4YZ -0.00006 0.00143 -0.00213 -0.00023 -0.00007 50 6 H 1S 0.00030 0.03718 -0.06374 0.03942 0.07811 51 2S -0.00036 0.00395 -0.01384 0.00180 0.02241 52 7 C 1S 0.10311 -0.09345 0.01358 -0.12705 -0.01626 53 2S 0.00560 0.17797 -0.02640 0.24755 0.03179 54 2PX 0.00014 0.00902 -0.11129 0.01561 0.17695 55 2PY -0.00015 -0.05393 0.01224 -0.01930 -0.00992 56 2PZ 0.00001 -0.00478 -0.00838 -0.00444 0.02484 57 3S -0.00850 0.11453 -0.02368 0.19634 0.04508 58 3PX -0.00105 -0.00190 -0.01987 -0.00158 0.04358 59 3PY 0.00326 -0.00372 0.00462 0.00224 -0.00773 60 3PZ 0.00016 -0.00039 -0.00141 -0.00039 0.00630 61 4XX -0.00066 0.00322 0.00218 0.00281 -0.00229 62 4YY -0.00076 0.00207 -0.00011 0.00072 0.00002 63 4ZZ -0.00087 -0.00996 0.00165 -0.01210 -0.00186 64 4XY -0.00005 -0.00092 0.00963 -0.00154 -0.00825 65 4XZ 0.00003 0.00143 0.00122 0.00184 -0.00177 66 4YZ 0.00001 0.00130 0.00062 0.00176 -0.00138 67 8 H 1S -0.00007 0.03730 -0.00372 0.07614 0.00672 68 2S -0.00029 0.00380 -0.00139 0.01651 0.00272 69 9 C 1S 0.00161 -0.08891 -0.11029 0.06507 -0.09970 70 2S 0.00028 0.16585 0.21354 -0.12544 0.20105 71 2PX -0.00004 0.03812 -0.02311 -0.04489 -0.01755 72 2PY 0.00000 0.01954 0.03984 0.06585 -0.09941 73 2PZ -0.00002 -0.01078 -0.00824 0.00044 0.02961 74 3S -0.00344 0.13043 0.18377 -0.10955 0.19909 75 3PX -0.00112 0.00741 -0.01054 -0.00690 -0.01098 76 3PY -0.00059 0.00398 0.00530 0.01485 -0.03773 77 3PZ 0.00049 0.00117 -0.00154 -0.00204 0.01322 78 4XX 0.00009 0.00180 -0.00533 -0.00609 -0.00042 79 4YY 0.00006 0.00132 0.00353 0.00675 -0.01030 80 4ZZ 0.00004 -0.00319 0.00002 0.00075 0.00399 81 4XY -0.00001 -0.00046 0.00175 0.00408 0.00253 82 4XZ 0.00002 -0.00095 0.00126 0.00099 0.00146 83 4YZ 0.00004 -0.00087 -0.00150 -0.00243 0.00407 84 10 H 1S 0.00010 0.04225 0.06647 -0.03896 0.09245 85 2S -0.00014 0.00201 0.01520 -0.00593 0.03349 86 11 H 1S 0.00008 0.03979 0.07050 -0.04063 0.09372 87 2S 0.00012 0.00520 0.01517 -0.00876 0.03608 88 12 C 1S -0.00156 -0.08891 -0.11044 -0.06482 0.09966 89 2S -0.00028 0.16585 0.21382 0.12497 -0.20099 90 2PX 0.00004 0.03813 -0.02299 0.04492 0.01752 91 2PY 0.00000 -0.01952 -0.03970 0.06595 -0.09945 92 2PZ -0.00002 0.01078 0.00825 0.00041 0.02962 93 3S 0.00342 0.13042 0.18404 0.10915 -0.19903 94 3PX 0.00111 0.00740 -0.01052 0.00691 0.01097 95 3PY -0.00059 -0.00397 -0.00527 0.01487 -0.03775 96 3PZ 0.00049 -0.00116 0.00155 -0.00202 0.01321 97 4XX -0.00009 0.00180 -0.00532 0.00610 0.00042 98 4YY -0.00005 0.00132 0.00351 -0.00675 0.01030 99 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00399 100 4XY -0.00001 0.00046 -0.00175 0.00409 0.00252 101 4XZ 0.00002 0.00095 -0.00126 0.00100 0.00145 102 4YZ -0.00004 -0.00087 -0.00149 0.00243 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-0.10639 0.01246 -0.09945 52 7 C 1S 0.05980 -0.05424 0.01267 0.00390 -0.04818 53 2S 0.07981 0.15239 0.01960 -0.19181 0.07409 54 2PX -0.15939 0.29335 0.30356 -0.41231 0.17706 55 2PY 0.20614 -0.20724 -0.06043 0.18923 -0.08324 56 2PZ 0.00636 -0.00992 0.01991 -0.01458 0.00182 57 3S -3.00311 1.35526 0.16043 -0.73293 1.78532 58 3PX -0.05492 0.58113 1.00615 -1.43749 -0.16971 59 3PY 1.22208 -0.56855 -0.00280 0.05641 -0.85189 60 3PZ 0.16846 -0.05264 0.07943 -0.22493 -0.09891 61 4XX -0.21518 0.68339 -0.29594 -0.13885 0.62305 62 4YY -0.23398 -0.34934 0.40739 -0.04536 -0.50562 63 4ZZ 0.39438 -0.41704 0.00527 0.09946 -0.22904 64 4XY 0.03762 -0.42053 -0.68226 0.68651 0.05474 65 4XZ 0.00403 -0.05495 -0.10078 0.02775 0.13911 66 4YZ -0.10730 -0.00871 0.01523 0.08054 -0.01783 67 8 H 1S 0.15197 0.15991 -0.21713 0.04084 0.22389 68 2S -0.31255 0.03331 0.09616 0.00747 0.03995 69 9 C 1S -0.01119 0.01255 -0.04067 0.00200 -0.04644 70 2S 0.19415 -0.01808 0.10953 0.00233 -0.02301 71 2PX -0.11383 -0.07544 0.20457 0.12040 0.13439 72 2PY 0.23131 0.09796 -0.09636 -0.14960 -0.06509 73 2PZ -0.03773 0.01890 -0.03745 0.00372 -0.02640 74 3S -0.75420 -0.15666 0.76928 0.22383 1.45191 75 3PX -0.72109 -0.11393 0.38336 0.52950 0.40314 76 3PY 0.60613 -0.11583 -0.26287 -0.77423 0.05150 77 3PZ 0.04526 -0.12833 -0.08980 0.06947 -0.15575 78 4XX -0.56006 0.09486 0.19115 0.36851 -0.01787 79 4YY 0.60192 -0.16020 -0.08202 -0.36405 0.06010 80 4ZZ -0.13225 0.12320 -0.19632 0.02658 -0.16522 81 4XY 0.09345 0.16141 -0.33470 -0.12376 -0.36797 82 4XZ 0.09080 0.11274 -0.17924 -0.07478 -0.03785 83 4YZ -0.25733 -0.15984 0.04708 0.14809 -0.00302 84 10 H 1S 0.07826 -0.01102 0.00523 -0.03286 -0.01158 85 2S -0.03976 0.05783 0.00899 0.00771 -0.02604 86 11 H 1S 0.10632 -0.08065 0.07923 -0.01901 0.03171 87 2S 0.03530 0.00365 0.01531 0.02217 -0.12836 88 12 C 1S 0.01125 0.01260 -0.04061 -0.00201 0.04646 89 2S -0.19425 -0.01788 0.10966 -0.00240 0.02295 90 2PX 0.11348 -0.07572 0.20457 -0.12033 -0.13440 91 2PY 0.23115 -0.09824 0.09668 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0.11890 4 2PY 0.03941 0.14689 -0.06962 -0.10604 -0.06527 5 2PZ 0.00564 0.00249 0.00424 0.00530 -0.02449 6 3S 0.59971 -0.35709 -0.90253 -0.74166 1.74910 7 3PX 0.03735 -0.03805 0.24586 0.23455 -0.35001 8 3PY -0.01710 -0.14279 0.04510 0.03098 0.16196 9 3PZ -0.00820 0.00072 -0.03331 -0.02554 0.04591 10 4XX -1.07684 0.45132 0.82013 0.45028 -1.00478 11 4YY -0.95415 0.63232 0.64976 0.35718 -1.15981 12 4ZZ -1.03938 0.56915 0.73390 0.29950 -0.90443 13 4XY 0.00665 -0.05380 0.07817 0.12351 -0.10732 14 4XZ 0.00892 -0.00131 -0.00376 -0.01381 -0.00877 15 4YZ 0.01473 0.01801 -0.01867 -0.00937 -0.02275 16 2 H 1S 0.12411 -0.05415 -0.07377 -0.03060 0.07098 17 2S -0.23414 0.08902 0.08408 0.04309 -0.13591 18 3 C 1S -0.16086 0.29549 -0.13856 -0.26717 0.05335 19 2S 1.13890 -1.82604 0.78182 1.55311 -0.20596 20 2PX 0.08433 -0.01649 -0.17217 -0.03265 0.17195 21 2PY 0.06927 0.04811 -0.06430 -0.14173 0.07209 22 2PZ 0.00123 0.00953 0.00277 -0.01219 -0.01313 23 3S 0.21878 -0.92584 0.64626 1.75692 -0.49887 24 3PX 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0.02970 0.16091 0.00768 0.14298 65 4XZ 0.00876 -0.00425 0.01752 -0.02202 0.01267 66 4YZ 0.00424 -0.00609 0.02706 -0.01572 -0.00507 67 8 H 1S 0.08175 0.12139 0.07262 0.07890 0.02859 68 2S -0.14585 -0.20296 -0.08874 -0.14043 -0.00924 69 9 C 1S -0.10923 0.10165 -0.26804 0.21135 0.25136 70 2S 0.65525 -0.47907 1.46597 -1.14623 -1.35164 71 2PX 0.04869 -0.05336 -0.01451 0.09648 0.02192 72 2PY 0.00699 0.06342 0.02082 -0.03422 0.06116 73 2PZ -0.00103 0.02263 -0.00845 -0.00722 -0.01439 74 3S 0.37497 -0.49065 1.04375 -1.31642 -1.70299 75 3PX -0.07382 0.07376 -0.01529 -0.23960 -0.00993 76 3PY -0.07796 -0.08849 -0.09989 0.06732 -0.11130 77 3PZ -0.06348 -0.06807 0.03006 -0.05081 0.00395 78 4XX -0.37996 0.24161 -0.99022 0.92886 0.90977 79 4YY -0.36676 0.38529 -0.88892 0.76305 1.07936 80 4ZZ -0.42399 0.39014 -1.04286 0.78043 0.93555 81 4XY -0.04469 0.08143 -0.02237 -0.11034 -0.00115 82 4XZ -0.01355 0.02400 -0.01693 -0.03965 0.00475 83 4YZ -0.00638 -0.02842 -0.02390 0.06210 -0.05252 84 10 H 1S 0.06053 -0.02620 0.09159 -0.00660 -0.01731 85 2S -0.11494 0.19247 -0.31351 0.20080 0.29494 86 11 H 1S 0.02634 -0.02690 0.07566 -0.03956 -0.02448 87 2S -0.16207 0.09944 -0.26453 0.15557 0.27009 88 12 C 1S -0.10927 -0.10182 -0.26796 0.21087 -0.25178 89 2S 0.65538 0.47996 1.46584 -1.14347 1.35388 90 2PX 0.04871 0.05336 -0.01456 0.09644 -0.02211 91 2PY -0.00694 0.06341 -0.02090 0.03436 0.06110 92 2PZ 0.00101 0.02263 0.00840 0.00714 -0.01444 93 3S 0.37568 0.49144 1.04275 -1.31348 1.70587 94 3PX -0.07353 -0.07384 -0.01562 -0.23957 0.01046 95 3PY 0.07785 -0.08837 0.10023 -0.06740 -0.11108 96 3PZ 0.06361 -0.06809 -0.02984 0.05081 0.00420 97 4XX -0.38004 -0.24225 -0.99010 0.92699 -0.91159 98 4YY -0.36691 -0.38580 -0.88866 0.76098 -1.08088 99 4ZZ -0.42416 -0.39084 -1.04268 0.77863 -0.93713 100 4XY 0.04471 0.08150 0.02224 0.11046 -0.00131 101 4XZ 0.01351 0.02394 0.01683 0.03959 0.00462 102 4YZ -0.00636 0.02839 -0.02389 0.06216 0.05236 103 13 H 1S 0.02629 0.02695 0.07557 -0.03942 0.02448 104 2S -0.16207 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103 13 H 1S 0.00214 0.00099 0.21417 104 2S 0.00050 0.00022 0.11422 0.15845 105 14 H 1S 0.00084 0.00021 -0.00043 -0.00719 0.21301 106 2S 0.00025 0.00006 -0.00758 -0.02268 0.11494 106 106 2S 0.16677 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70837 3 2PX 0.76078 4 2PY 0.73433 5 2PZ 0.57778 6 3S 0.50172 7 3PX 0.19972 8 3PY 0.19935 9 3PZ 0.43310 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01177 14 4XZ 0.00373 15 4YZ 0.00530 16 2 H 1S 0.53371 17 2S 0.34369 18 3 C 1S 1.99186 19 2S 0.70819 20 2PX 0.74658 21 2PY 0.73951 22 2PZ 0.56641 23 3S 0.52842 24 3PX 0.17775 25 3PY 0.23344 26 3PZ 0.41766 27 4XX 0.00061 28 4YY 0.01392 29 4ZZ -0.02388 30 4XY 0.00955 31 4XZ 0.00669 32 4YZ 0.00183 33 4 H 1S 0.53325 34 2S 0.34185 35 5 C 1S 1.99184 36 2S 0.70838 37 2PX 0.76080 38 2PY 0.73433 39 2PZ 0.57777 40 3S 0.50172 41 3PX 0.19965 42 3PY 0.19937 43 3PZ 0.43311 44 4XX 0.01116 45 4YY 0.00135 46 4ZZ -0.02373 47 4XY 0.01177 48 4XZ 0.00373 49 4YZ 0.00530 50 6 H 1S 0.53372 51 2S 0.34366 52 7 C 1S 1.99186 53 2S 0.70820 54 2PX 0.74660 55 2PY 0.73949 56 2PZ 0.56639 57 3S 0.52844 58 3PX 0.17775 59 3PY 0.23345 60 3PZ 0.41768 61 4XX 0.00061 62 4YY 0.01392 63 4ZZ -0.02388 64 4XY 0.00956 65 4XZ 0.00669 66 4YZ 0.00182 67 8 H 1S 0.53324 68 2S 0.34185 69 9 C 1S 1.99209 70 2S 0.67956 71 2PX 0.70646 72 2PY 0.69340 73 2PZ 0.70837 74 3S 0.59897 75 3PX 0.30008 76 3PY 0.25672 77 3PZ 0.33752 78 4XX 0.00062 79 4YY -0.00258 80 4ZZ 0.00639 81 4XY 0.00980 82 4XZ 0.00712 83 4YZ 0.00530 84 10 H 1S 0.52380 85 2S 0.32861 86 11 H 1S 0.52697 87 2S 0.33317 88 12 C 1S 1.99209 89 2S 0.67957 90 2PX 0.70642 91 2PY 0.69337 92 2PZ 0.70843 93 3S 0.59897 94 3PX 0.30013 95 3PY 0.25671 96 3PZ 0.33748 97 4XX 0.00060 98 4YY -0.00258 99 4ZZ 0.00640 100 4XY 0.00979 101 4XZ 0.00713 102 4YZ 0.00530 103 13 H 1S 0.52693 104 2S 0.33323 105 14 H 1S 0.52384 106 2S 0.32854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826019 0.361990 0.670238 -0.035666 0.429167 -0.049162 2 H 0.361990 0.615759 -0.049845 -0.007566 -0.049160 -0.005759 3 C 0.670238 -0.049845 4.922790 0.361656 -0.031673 0.006190 4 H -0.035666 -0.007566 0.361656 0.604635 0.005227 -0.000167 5 C 0.429167 -0.049160 -0.031673 0.005227 4.825933 0.361998 6 H -0.049162 -0.005759 0.006190 -0.000167 0.361998 0.615747 7 C -0.031650 0.006188 -0.037669 0.000227 0.670250 -0.049852 8 H 0.005226 -0.000167 0.000228 0.000012 -0.035664 -0.007563 9 C -0.030642 0.006349 0.372534 -0.055435 -0.028914 -0.000089 10 H -0.006261 -0.000180 -0.041584 0.002234 0.003190 0.000013 11 H 0.002303 -0.000145 -0.030314 -0.004142 0.000788 0.000009 12 C -0.028937 -0.000089 -0.028671 0.004289 -0.030634 0.006349 13 H 0.000788 0.000009 0.003500 -0.000150 0.002295 -0.000145 14 H 0.003185 0.000013 0.001168 -0.000053 -0.006240 -0.000180 7 8 9 10 11 12 1 C -0.031650 0.005226 -0.030642 -0.006261 0.002303 -0.028937 2 H 0.006188 -0.000167 0.006349 -0.000180 -0.000145 -0.000089 3 C -0.037669 0.000228 0.372534 -0.041584 -0.030314 -0.028671 4 H 0.000227 0.000012 -0.055435 0.002234 -0.004142 0.004289 5 C 0.670250 -0.035664 -0.028914 0.003190 0.000788 -0.030634 6 H -0.049852 -0.007563 -0.000089 0.000013 0.000009 0.006349 7 C 4.922816 0.361651 -0.028679 0.001170 0.003499 0.372503 8 H 0.361651 0.604638 0.004289 -0.000052 -0.000150 -0.055441 9 C -0.028679 0.004289 5.040158 0.360159 0.365512 0.362514 10 H 0.001170 -0.000052 0.360159 0.609751 -0.037904 -0.035410 11 H 0.003499 -0.000150 0.365512 -0.037904 0.601002 -0.032514 12 C 0.372503 -0.055441 0.362514 -0.035410 -0.032514 5.040203 13 H -0.030336 -0.004140 -0.032533 -0.009112 0.001300 0.365518 14 H -0.041555 0.002230 -0.035391 0.006397 -0.009097 0.360131 13 14 1 C 0.000788 0.003185 2 H 0.000009 0.000013 3 C 0.003500 0.001168 4 H -0.000150 -0.000053 5 C 0.002295 -0.006240 6 H -0.000145 -0.000180 7 C -0.030336 -0.041555 8 H -0.004140 0.002230 9 C -0.032533 -0.035391 10 H -0.009112 0.006397 11 H 0.001300 -0.009097 12 C 0.365518 0.360131 13 H 0.601055 -0.037888 14 H -0.037888 0.609665 Mulliken charges: 1 1 C -0.116597 2 H 0.122602 3 C -0.118549 4 H 0.124900 5 C -0.116563 6 H 0.122611 7 C -0.118563 8 H 0.124903 9 C -0.299832 10 H 0.147590 11 H 0.139855 12 C -0.299812 13 H 0.139840 14 H 0.147615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006005 3 C 0.006351 5 C 0.006048 7 C 0.006340 9 C -0.012386 12 C -0.012358 Electronic spatial extent (au): = 510.8989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4274 Y= 0.0001 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1726 YY= -34.7561 ZZ= -38.5367 XY= 0.0003 XZ= 0.0003 YZ= 0.4004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6492 YY= 1.0657 ZZ= -2.7149 XY= 0.0003 XZ= 0.0003 YZ= 0.4004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6538 YYY= -0.0005 ZZZ= 0.0002 XYY= -0.6982 XXY= 0.0001 XXZ= 0.0004 XZZ= -2.9717 YZZ= 0.0001 YYZ= -0.0026 XYZ= 0.4099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9630 YYYY= -298.6309 ZZZZ= -58.1544 XXXY= 0.0073 XXXZ= 0.0023 YYYX= -0.0006 YYYZ= 3.7672 ZZZX= 0.0014 ZZZY= -1.5740 XXYY= -104.0346 XXZZ= -65.0905 YYZZ= -66.6058 XXYZ= 2.9554 YYXZ= 0.0003 ZZXY= -0.0015 N-N= 2.183743444047D+02 E-N=-9.765331310633D+02 KE= 2.310710381857D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186323 15.882197 2 O -10.186123 15.887969 3 O -10.180674 15.878617 4 O -10.180660 15.878747 5 O -10.178191 15.878756 6 O -10.177870 15.886296 7 O -0.830332 1.424507 8 O -0.735722 1.479418 9 O -0.735374 1.570448 10 O -0.612209 1.435736 11 O -0.584465 1.399983 12 O -0.500041 0.935352 13 O -0.478328 1.209657 14 O -0.440828 1.000843 15 O -0.418725 1.378103 16 O -0.408702 1.207504 17 O -0.383886 1.203082 18 O -0.363558 1.065193 19 O -0.329078 1.375257 20 O -0.311843 1.340968 21 O -0.300703 1.026245 22 O -0.203251 1.190644 23 V -0.017221 1.267631 24 V 0.088377 1.113394 25 V 0.097547 1.114067 26 V 0.134093 0.915323 27 V 0.137005 1.050403 28 V 0.149944 1.000619 29 V 0.168555 1.266050 30 V 0.174846 1.226385 31 V 0.194421 1.177254 32 V 0.216026 1.086340 33 V 0.236992 1.438429 34 V 0.262690 1.660662 35 V 0.266421 1.448142 36 V 0.347022 1.431927 37 V 0.425262 1.886801 38 V 0.487082 1.512785 39 V 0.501628 1.713263 40 V 0.528897 1.953570 41 V 0.547221 1.768948 42 V 0.584227 2.162248 43 V 0.588208 1.974847 44 V 0.608541 2.151525 45 V 0.610811 2.059703 46 V 0.637007 2.108401 47 V 0.648330 2.477864 48 V 0.656149 2.009499 49 V 0.660843 2.312783 50 V 0.716869 2.239209 51 V 0.732914 2.198597 52 V 0.767216 2.557937 53 V 0.832905 2.604655 54 V 0.852429 2.738697 55 V 0.856904 2.493971 56 V 0.867459 2.719581 57 V 0.876736 2.633463 58 V 0.907069 2.702620 59 V 0.910159 2.464576 60 V 0.938449 2.609093 61 V 0.944753 2.675854 62 V 0.968003 2.497454 63 V 1.046867 2.081605 64 V 1.060987 2.261023 65 V 1.076330 2.200205 66 V 1.168257 2.278638 67 V 1.235497 2.286327 68 V 1.347821 2.475618 69 V 1.365435 2.406327 70 V 1.411476 2.460097 71 V 1.495005 2.629032 72 V 1.515399 2.709074 73 V 1.583218 2.714429 74 V 1.620755 2.786981 75 V 1.724161 3.066708 76 V 1.752659 2.802968 77 V 1.851352 3.071264 78 V 1.872410 3.152912 79 V 1.875322 3.142570 80 V 1.932564 3.326715 81 V 1.962240 3.505111 82 V 2.009112 3.468403 83 V 2.042793 3.295292 84 V 2.063985 3.407149 85 V 2.166100 3.491779 86 V 2.196647 3.569963 87 V 2.218087 3.540995 88 V 2.239659 3.489162 89 V 2.338421 3.661998 90 V 2.361715 3.714547 91 V 2.394894 3.749346 92 V 2.512819 3.905895 93 V 2.540050 4.147588 94 V 2.567597 3.887454 95 V 2.618653 4.105458 96 V 2.678668 4.283618 97 V 2.691478 4.611896 98 V 2.749291 4.434048 99 V 2.960333 4.843851 100 V 3.200477 4.950064 101 V 4.094912 10.158859 102 V 4.165701 10.207399 103 V 4.171285 10.224798 104 V 4.363690 10.191261 105 V 4.390794 10.252987 106 V 4.620320 10.358439 Total kinetic energy from orbitals= 2.310710381857D+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 0.001059247 -0.000052752 -0.001548414 2 1 0.001306750 0.003293730 0.000439895 3 6 -0.001467847 0.004588509 -0.003874456 4 1 -0.004410261 0.001356002 0.000328523 5 6 0.001121401 0.000077558 0.001530929 6 1 0.001283527 -0.003316177 -0.000439352 7 6 -0.001482721 -0.004598738 0.003873089 8 1 -0.004420546 -0.001342597 -0.000322356 9 6 0.008426914 0.000122819 0.004711578 10 1 -0.000473730 -0.000098844 -0.005087616 11 1 -0.004462443 -0.002317987 0.004536131 12 6 0.008482342 -0.000144604 -0.004552845 13 1 -0.004499493 0.002342538 -0.004615185 14 1 -0.000463139 0.000090543 0.005020079 ------------------------------------------------------------------- Cartesian Forces: Max 0.008482342 RMS 0.003389388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006697137 RMS 0.002407307 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05424 Eigenvalues --- 0.05794 0.09485 0.09547 0.09666 0.12228 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21197 0.21999 0.27772 0.31022 0.31651 Eigenvalues --- 0.32374 0.32388 0.32873 0.32888 0.35137 Eigenvalues --- 0.35143 0.35176 0.35178 0.35487 0.53759 Eigenvalues --- 0.55624 RFO step: Lambda=-2.17317046D-03 EMin= 5.33652011D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02479563 RMS(Int)= 0.00052408 Iteration 2 RMS(Cart)= 0.00054345 RMS(Int)= 0.00025718 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05453 0.00024 0.00000 0.00067 0.00067 2.05520 R2 2.53653 -0.00177 0.00000 -0.00273 -0.00266 2.53388 R3 2.76790 0.00396 0.00000 0.01206 0.01214 2.78004 R4 2.05386 0.00118 0.00000 0.00333 0.00333 2.05720 R5 2.83800 0.00594 0.00000 0.01764 0.01764 2.85563 R6 2.05444 0.00027 0.00000 0.00076 0.00076 2.05520 R7 2.53657 -0.00179 0.00000 -0.00276 -0.00270 2.53387 R8 2.05391 0.00117 0.00000 0.00329 0.00329 2.05720 R9 2.83801 0.00594 0.00000 0.01763 0.01763 2.85564 R10 2.10165 -0.00504 0.00000 -0.01546 -0.01546 2.08619 R11 2.09248 -0.00662 0.00000 -0.01999 -0.01999 2.07249 R12 2.91122 0.00334 0.00000 0.01032 0.01014 2.92135 R13 2.09276 -0.00670 0.00000 -0.02024 -0.02024 2.07252 R14 2.10139 -0.00497 0.00000 -0.01524 -0.01524 2.08615 A1 2.13627 -0.00442 0.00000 -0.02477 -0.02491 2.11136 A2 2.04184 0.00277 0.00000 0.01954 0.01940 2.06124 A3 2.10507 0.00166 0.00000 0.00530 0.00518 2.11025 A4 2.13634 -0.00352 0.00000 -0.02118 -0.02133 2.11501 A5 2.12758 -0.00197 0.00000 -0.01433 -0.01461 2.11297 A6 2.01882 0.00547 0.00000 0.03441 0.03417 2.05300 A7 2.04184 0.00276 0.00000 0.01955 0.01941 2.06125 A8 2.10493 0.00168 0.00000 0.00539 0.00527 2.11021 A9 2.13641 -0.00444 0.00000 -0.02488 -0.02502 2.11140 A10 2.13641 -0.00353 0.00000 -0.02123 -0.02138 2.11503 A11 2.12770 -0.00197 0.00000 -0.01436 -0.01464 2.11305 A12 2.01863 0.00548 0.00000 0.03450 0.03426 2.05289 A13 1.88449 0.00056 0.00000 0.00738 0.00772 1.89221 A14 1.92592 -0.00071 0.00000 -0.00319 -0.00318 1.92274 A15 1.97862 0.00002 0.00000 -0.00626 -0.00678 1.97184 A16 1.84792 -0.00071 0.00000 -0.00970 -0.00977 1.83815 A17 1.91224 0.00013 0.00000 0.00587 0.00586 1.91810 A18 1.90992 0.00065 0.00000 0.00570 0.00600 1.91591 A19 1.97864 0.00000 0.00000 -0.00631 -0.00683 1.97181 A20 1.92554 -0.00069 0.00000 -0.00293 -0.00293 1.92261 A21 1.88475 0.00055 0.00000 0.00720 0.00755 1.89230 A22 1.90959 0.00067 0.00000 0.00593 0.00624 1.91583 A23 1.91249 0.00014 0.00000 0.00577 0.00576 1.91825 A24 1.84812 -0.00072 0.00000 -0.00988 -0.00995 1.83816 D1 0.00859 0.00008 0.00000 0.01023 0.00996 0.01855 D2 3.11673 -0.00057 0.00000 -0.03022 -0.02962 3.08711 D3 -3.13584 0.00080 0.00000 0.04157 0.04082 -3.09503 D4 -0.02770 0.00014 0.00000 0.00112 0.00124 -0.02647 D5 -0.19097 0.00069 0.00000 0.03510 0.03541 -0.15556 D6 2.95293 0.00002 0.00000 0.00557 0.00559 2.95853 D7 2.95331 0.00003 0.00000 0.00547 0.00549 2.95880 D8 -0.18597 -0.00064 0.00000 -0.02406 -0.02433 -0.21029 D9 -1.71280 0.00000 0.00000 0.03091 0.03099 -1.68181 D10 2.55834 0.00091 0.00000 0.04003 0.04001 2.59835 D11 0.40911 0.00057 0.00000 0.03952 0.03946 0.44857 D12 1.39746 -0.00077 0.00000 -0.00792 -0.00819 1.38927 D13 -0.61459 0.00014 0.00000 0.00119 0.00083 -0.61376 D14 -2.76382 -0.00019 0.00000 0.00069 0.00028 -2.76354 D15 -3.13529 0.00080 0.00000 0.04147 0.04071 -3.09458 D16 -0.02695 0.00014 0.00000 0.00076 0.00088 -0.02607 D17 0.00874 0.00008 0.00000 0.01024 0.00997 0.01871 D18 3.11708 -0.00058 0.00000 -0.03047 -0.02986 3.08722 D19 0.40838 0.00057 0.00000 0.03986 0.03980 0.44818 D20 2.55692 0.00092 0.00000 0.04083 0.04082 2.59773 D21 -1.71404 0.00000 0.00000 0.03153 0.03161 -1.68243 D22 -2.76435 -0.00020 0.00000 0.00079 0.00038 -2.76398 D23 -0.61582 0.00016 0.00000 0.00176 0.00139 -0.61443 D24 1.39641 -0.00076 0.00000 -0.00754 -0.00781 1.38859 D25 -0.56990 -0.00120 0.00000 -0.05991 -0.06019 -0.63009 D26 -2.72719 -0.00081 0.00000 -0.05609 -0.05621 -2.78340 D27 1.53692 -0.00040 0.00000 -0.05081 -0.05103 1.48589 D28 1.53639 -0.00038 0.00000 -0.05048 -0.05070 1.48569 D29 -0.62090 0.00001 0.00000 -0.04666 -0.04672 -0.66761 D30 -2.63997 0.00042 0.00000 -0.04138 -0.04154 -2.68151 D31 -2.72791 -0.00079 0.00000 -0.05561 -0.05574 -2.78365 D32 1.39799 -0.00040 0.00000 -0.05179 -0.05176 1.34623 D33 -0.62109 0.00002 0.00000 -0.04651 -0.04657 -0.66766 Item Value Threshold Converged? Maximum Force 0.006697 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.089598 0.001800 NO RMS Displacement 0.024929 0.001200 NO Predicted change in Energy=-1.137478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261058 0.728746 -0.098607 2 1 0 -2.217586 1.226251 -0.241240 3 6 0 -0.117047 1.427623 -0.071378 4 1 0 -0.116074 2.511403 -0.173916 5 6 0 -1.260860 -0.729103 0.098656 6 1 0 -2.217259 -1.226890 0.241143 7 6 0 -0.116646 -1.427638 0.071277 8 1 0 -0.115347 -2.511461 0.173393 9 6 0 1.205780 0.747858 0.196169 10 1 0 1.442210 0.854998 1.269182 11 1 0 2.012794 1.270040 -0.331883 12 6 0 1.206064 -0.747505 -0.195929 13 1 0 2.012969 -1.269413 0.332588 14 1 0 1.443007 -0.854751 -1.268798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087567 0.000000 3 C 1.340869 2.116995 0.000000 4 H 2.120030 2.464245 1.088621 0.000000 5 C 1.471135 2.203240 2.447179 3.447567 0.000000 6 H 2.203239 2.500119 3.399264 4.308375 1.087563 7 C 2.447147 3.399227 2.858822 3.946665 1.340868 8 H 3.447546 4.308343 3.946681 5.034857 2.120043 9 C 2.484461 3.484196 1.511137 2.234805 2.876671 10 H 3.032234 3.976595 2.134546 2.693410 3.344563 11 H 3.326488 4.231577 2.151492 2.469415 3.859890 12 C 2.876713 3.952107 2.548983 3.516961 2.484519 13 H 3.859770 4.945222 3.460370 4.368518 3.326352 14 H 3.344963 4.334326 3.012775 3.867880 3.032592 6 7 8 9 10 6 H 0.000000 7 C 2.117009 0.000000 8 H 2.464294 1.088624 0.000000 9 C 3.952068 2.548958 3.516966 0.000000 10 H 4.333917 3.012546 3.867788 1.103963 0.000000 11 H 4.945338 3.460421 4.368528 1.096716 1.749638 12 C 3.484248 1.511139 2.234741 1.545914 2.184108 13 H 4.231430 2.151413 2.469363 2.177050 2.390836 14 H 3.976927 2.134600 2.693152 2.184207 3.060161 11 12 13 14 11 H 0.000000 12 C 2.177104 0.000000 13 H 2.624947 1.096729 0.000000 14 H 2.391068 1.103944 1.749640 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 1.265524 -0.729011 -0.092269 2 1 0 2.222281 -1.227308 -0.230542 3 6 0 0.121821 -1.428132 -0.059056 4 1 0 0.121333 -2.512759 -0.152215 5 6 0 1.264671 0.730490 0.092376 6 1 0 2.220841 1.229914 0.230602 7 6 0 0.120150 1.428255 0.058895 8 1 0 0.118366 2.512920 0.151631 9 6 0 -1.201321 -0.746663 0.202531 10 1 0 -1.437765 -0.844623 1.276418 11 1 0 -2.008074 -1.273751 -0.321027 12 6 0 -1.202245 0.745251 -0.202488 13 1 0 -2.009410 1.271355 0.321452 14 1 0 -1.439173 0.843108 -1.276257 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298196 5.0254612 2.6431236 Standard basis: 6-31G(d) (6D, 7F) 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 218.1143643417 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= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 0.000011 -0.000218 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066812. 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) = -233.418608334 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 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 -0.001308046 -0.002739655 0.001183927 2 1 0.000189551 0.000493918 -0.000200587 3 6 0.001762977 0.000960135 -0.000035313 4 1 -0.000939820 -0.000382628 -0.000527522 5 6 -0.001301799 0.002748736 -0.001190502 6 1 0.000189358 -0.000497025 0.000200139 7 6 0.001768378 -0.000970370 0.000029159 8 1 -0.000944593 0.000383013 0.000536716 9 6 0.000724092 -0.000820876 0.000530160 10 1 -0.000791434 -0.000561966 -0.000220839 11 1 0.000361247 -0.000386745 -0.000030650 12 6 0.000722216 0.000819623 -0.000504978 13 1 0.000361189 0.000389185 0.000021121 14 1 -0.000793317 0.000564653 0.000209170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748736 RMS 0.000952923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056817 RMS 0.000496692 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5733D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03919 0.05402 Eigenvalues --- 0.05904 0.09466 0.09519 0.09750 0.12182 Eigenvalues --- 0.13966 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21217 0.21999 0.28136 0.30904 0.31013 Eigenvalues --- 0.32237 0.32382 0.32880 0.33067 0.35136 Eigenvalues --- 0.35142 0.35177 0.35194 0.37437 0.53756 Eigenvalues --- 0.56297 RFO step: Lambda=-2.37711662D-04 EMin= 5.05208471D-03 Quartic linear search produced a step of 0.10600. Iteration 1 RMS(Cart)= 0.02040494 RMS(Int)= 0.00023847 Iteration 2 RMS(Cart)= 0.00026597 RMS(Int)= 0.00007473 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R2 2.53388 0.00108 -0.00028 0.00241 0.00216 2.53604 R3 2.78004 -0.00206 0.00129 -0.00561 -0.00426 2.77578 R4 2.05720 -0.00033 0.00035 -0.00109 -0.00073 2.05646 R5 2.85563 0.00044 0.00187 0.00086 0.00270 2.85834 R6 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R7 2.53387 0.00108 -0.00029 0.00241 0.00216 2.53603 R8 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R9 2.85564 0.00044 0.00187 0.00085 0.00270 2.85833 R10 2.08619 -0.00044 -0.00164 -0.00127 -0.00291 2.08328 R11 2.07249 0.00010 -0.00212 0.00061 -0.00151 2.07098 R12 2.92135 -0.00139 0.00107 -0.00651 -0.00552 2.91583 R13 2.07252 0.00009 -0.00215 0.00059 -0.00155 2.07097 R14 2.08615 -0.00043 -0.00162 -0.00124 -0.00285 2.08330 A1 2.11136 -0.00052 -0.00264 -0.00271 -0.00535 2.10601 A2 2.06124 0.00059 0.00206 0.00425 0.00631 2.06755 A3 2.11025 -0.00007 0.00055 -0.00132 -0.00083 2.10942 A4 2.11501 -0.00108 -0.00226 -0.00563 -0.00784 2.10717 A5 2.11297 0.00010 -0.00155 -0.00215 -0.00385 2.10912 A6 2.05300 0.00099 0.00362 0.00775 0.01140 2.06440 A7 2.06125 0.00059 0.00206 0.00425 0.00631 2.06756 A8 2.11021 -0.00006 0.00056 -0.00128 -0.00079 2.10942 A9 2.11140 -0.00052 -0.00265 -0.00275 -0.00539 2.10600 A10 2.11503 -0.00109 -0.00227 -0.00565 -0.00787 2.10716 A11 2.11305 0.00009 -0.00155 -0.00219 -0.00390 2.10915 A12 2.05289 0.00100 0.00363 0.00781 0.01147 2.06437 A13 1.89221 0.00001 0.00082 -0.00156 -0.00066 1.89155 A14 1.92274 0.00034 -0.00034 0.00653 0.00627 1.92900 A15 1.97184 -0.00008 -0.00072 -0.00599 -0.00700 1.96484 A16 1.83815 0.00029 -0.00104 0.00596 0.00488 1.84304 A17 1.91810 -0.00011 0.00062 -0.00209 -0.00144 1.91666 A18 1.91591 -0.00042 0.00064 -0.00202 -0.00125 1.91466 A19 1.97181 -0.00007 -0.00072 -0.00597 -0.00700 1.96481 A20 1.92261 0.00034 -0.00031 0.00661 0.00638 1.92899 A21 1.89230 0.00000 0.00080 -0.00162 -0.00074 1.89156 A22 1.91583 -0.00042 0.00066 -0.00198 -0.00119 1.91464 A23 1.91825 -0.00011 0.00061 -0.00216 -0.00152 1.91674 A24 1.83816 0.00029 -0.00106 0.00595 0.00485 1.84301 D1 0.01855 0.00000 0.00106 0.00006 0.00105 0.01960 D2 3.08711 0.00011 -0.00314 -0.00011 -0.00319 3.08393 D3 -3.09503 -0.00021 0.00433 -0.00937 -0.00515 -3.10018 D4 -0.02647 -0.00010 0.00013 -0.00955 -0.00939 -0.03585 D5 -0.15556 -0.00017 0.00375 -0.01808 -0.01432 -0.16988 D6 2.95853 0.00002 0.00059 -0.00885 -0.00826 2.95027 D7 2.95880 0.00001 0.00058 -0.00902 -0.00844 2.95037 D8 -0.21029 0.00020 -0.00258 0.00021 -0.00237 -0.21267 D9 -1.68181 0.00042 0.00328 0.03498 0.03829 -1.64351 D10 2.59835 -0.00011 0.00424 0.02524 0.02945 2.62780 D11 0.44857 0.00023 0.00418 0.02728 0.03144 0.48001 D12 1.38927 0.00044 -0.00087 0.03428 0.03339 1.42266 D13 -0.61376 -0.00009 0.00009 0.02454 0.02454 -0.58922 D14 -2.76354 0.00026 0.00003 0.02658 0.02653 -2.73700 D15 -3.09458 -0.00021 0.00432 -0.00961 -0.00540 -3.09998 D16 -0.02607 -0.00010 0.00009 -0.00976 -0.00964 -0.03572 D17 0.01871 0.00000 0.00106 -0.00001 0.00098 0.01970 D18 3.08722 0.00011 -0.00317 -0.00016 -0.00326 3.08396 D19 0.44818 0.00024 0.00422 0.02749 0.03168 0.47987 D20 2.59773 -0.00010 0.00433 0.02558 0.02987 2.62760 D21 -1.68243 0.00042 0.00335 0.03531 0.03869 -1.64374 D22 -2.76398 0.00026 0.00004 0.02681 0.02678 -2.73720 D23 -0.61443 -0.00008 0.00015 0.02490 0.02496 -0.58946 D24 1.38859 0.00045 -0.00083 0.03463 0.03379 1.42238 D25 -0.63009 -0.00007 -0.00638 -0.03373 -0.04012 -0.67021 D26 -2.78340 -0.00015 -0.00596 -0.03660 -0.04255 -2.82595 D27 1.48589 -0.00019 -0.00541 -0.04142 -0.04686 1.43904 D28 1.48569 -0.00019 -0.00537 -0.04130 -0.04670 1.43899 D29 -0.66761 -0.00027 -0.00495 -0.04417 -0.04913 -0.71675 D30 -2.68151 -0.00031 -0.00440 -0.04898 -0.05344 -2.73495 D31 -2.78365 -0.00014 -0.00591 -0.03645 -0.04235 -2.82600 D32 1.34623 -0.00022 -0.00549 -0.03932 -0.04478 1.30145 D33 -0.66766 -0.00027 -0.00494 -0.04414 -0.04909 -0.71675 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067118 0.001800 NO RMS Displacement 0.020449 0.001200 NO Predicted change in Energy=-1.321885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258001 0.726845 -0.104137 2 1 0 -2.210883 1.228364 -0.258005 3 6 0 -0.112602 1.425780 -0.080614 4 1 0 -0.118893 2.507771 -0.196833 5 6 0 -1.257800 -0.727208 0.104036 6 1 0 -2.210558 -1.229025 0.257725 7 6 0 -0.112199 -1.425809 0.080617 8 1 0 -0.118203 -2.507822 0.196657 9 6 0 1.206430 0.743515 0.206660 10 1 0 1.415688 0.831742 1.285438 11 1 0 2.027343 1.266911 -0.296523 12 6 0 1.206706 -0.743174 -0.206356 13 1 0 2.027625 -1.266307 0.297071 14 1 0 1.416294 -0.831427 -1.285079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087741 0.000000 3 C 1.342014 2.114999 0.000000 4 H 2.116095 2.452967 1.088233 0.000000 5 C 1.468879 2.205380 2.445594 3.442778 0.000000 6 H 2.205388 2.510923 3.400571 4.306429 1.087744 7 C 2.445591 3.400555 2.856144 3.943359 1.342011 8 H 3.442773 4.306403 3.943366 5.031004 2.116092 9 C 2.484007 3.482674 1.512567 2.243186 2.871583 10 H 3.015051 3.961255 2.134162 2.713141 3.312638 11 H 3.334992 4.238577 2.156670 2.481129 3.863823 12 C 2.871617 3.945826 2.541800 3.510832 2.484027 13 H 3.863801 4.949388 3.459849 4.369799 3.334953 14 H 3.312806 4.295815 2.980477 3.832925 3.015174 6 7 8 9 10 6 H 0.000000 7 C 2.114994 0.000000 8 H 2.452957 1.088233 0.000000 9 C 3.945799 2.541779 3.510833 0.000000 10 H 4.295650 2.980364 3.832878 1.102423 0.000000 11 H 4.949413 3.459858 4.369806 1.095917 1.751027 12 C 3.482688 1.512566 2.243164 1.542992 2.179331 13 H 4.238530 2.156650 2.481133 2.172998 2.398572 14 H 3.961360 2.134175 2.713028 2.179396 3.061648 11 12 13 14 11 H 0.000000 12 C 2.173020 0.000000 13 H 2.601835 1.095908 0.000000 14 H 2.398676 1.102433 1.751012 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 1.264160 -0.727842 -0.094759 2 1 0 2.217166 -1.231079 -0.242117 3 6 0 0.118913 -1.426671 -0.062397 4 1 0 0.125450 -2.510059 -0.164766 5 6 0 1.263623 0.728755 0.094797 6 1 0 2.216257 1.232706 0.242136 7 6 0 0.117871 1.426747 0.062344 8 1 0 0.123628 2.510157 0.164534 9 6 0 -1.200294 -0.741078 0.216011 10 1 0 -1.409629 -0.815544 1.295812 11 1 0 -2.021048 -1.271048 -0.280507 12 6 0 -1.200859 0.740207 -0.215988 13 1 0 -2.021938 1.269556 0.280634 14 1 0 -1.410369 0.814608 -1.295770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415744 5.0269558 2.6530902 Standard basis: 6-31G(d) (6D, 7F) 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 218.2658654509 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= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001354 0.000007 0.000112 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066812. 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) = -233.418798886 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 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 -0.000601155 -0.001280938 0.000246498 2 1 0.000009980 -0.000046721 -0.000119538 3 6 0.000969455 0.000330536 0.000301737 4 1 0.000001179 -0.000164245 -0.000296639 5 6 -0.000604583 0.001281668 -0.000247059 6 1 0.000011476 0.000048147 0.000118301 7 6 0.000973863 -0.000335946 -0.000303727 8 1 0.000000042 0.000164334 0.000300994 9 6 -0.000490569 -0.000197251 -0.000566638 10 1 -0.000335364 -0.000336125 0.000645545 11 1 0.000448164 0.000177486 -0.000156308 12 6 -0.000497637 0.000198790 0.000557623 13 1 0.000452847 -0.000180504 0.000159812 14 1 -0.000337698 0.000340769 -0.000640602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281668 RMS 0.000480398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032460 RMS 0.000247127 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3988D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05907 0.09304 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16167 0.20718 Eigenvalues --- 0.21136 0.21999 0.28052 0.31001 0.31663 Eigenvalues --- 0.32381 0.32857 0.32883 0.34529 0.35138 Eigenvalues --- 0.35147 0.35177 0.35212 0.37859 0.53720 Eigenvalues --- 0.55695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54243615D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85417 -0.85417 Iteration 1 RMS(Cart)= 0.03190646 RMS(Int)= 0.00055983 Iteration 2 RMS(Cart)= 0.00063231 RMS(Int)= 0.00017975 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05553 -0.00001 0.00028 -0.00017 0.00011 2.05564 R2 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R3 2.77578 -0.00103 -0.00364 -0.00067 -0.00415 2.77162 R4 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R5 2.85834 -0.00039 0.00231 -0.00237 -0.00013 2.85821 R6 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R7 2.53603 0.00066 0.00185 0.00105 0.00298 2.53902 R8 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R9 2.85833 -0.00039 0.00230 -0.00237 -0.00013 2.85820 R10 2.08328 0.00054 -0.00249 0.00296 0.00048 2.08375 R11 2.07098 0.00049 -0.00129 0.00149 0.00020 2.07119 R12 2.91583 -0.00049 -0.00472 -0.00041 -0.00530 2.91053 R13 2.07097 0.00050 -0.00132 0.00153 0.00020 2.07117 R14 2.08330 0.00053 -0.00244 0.00292 0.00048 2.08378 A1 2.10601 0.00005 -0.00457 0.00158 -0.00291 2.10311 A2 2.06755 0.00000 0.00539 -0.00070 0.00478 2.07233 A3 2.10942 -0.00005 -0.00071 -0.00100 -0.00190 2.10752 A4 2.10717 -0.00003 -0.00670 0.00360 -0.00290 2.10426 A5 2.10912 -0.00003 -0.00329 -0.00350 -0.00720 2.10192 A6 2.06440 0.00007 0.00974 0.00012 0.01005 2.07445 A7 2.06756 0.00000 0.00539 -0.00071 0.00477 2.07234 A8 2.10942 -0.00005 -0.00067 -0.00101 -0.00188 2.10754 A9 2.10600 0.00005 -0.00461 0.00160 -0.00292 2.10308 A10 2.10716 -0.00003 -0.00672 0.00360 -0.00292 2.10425 A11 2.10915 -0.00003 -0.00333 -0.00351 -0.00725 2.10190 A12 2.06437 0.00007 0.00980 0.00013 0.01012 2.07448 A13 1.89155 0.00004 -0.00056 -0.00022 -0.00065 1.89090 A14 1.92900 0.00000 0.00535 0.00088 0.00647 1.93547 A15 1.96484 0.00004 -0.00598 -0.00401 -0.01074 1.95410 A16 1.84304 0.00017 0.00417 0.00223 0.00630 1.84933 A17 1.91666 -0.00017 -0.00123 -0.00164 -0.00279 1.91387 A18 1.91466 -0.00007 -0.00107 0.00309 0.00232 1.91698 A19 1.96481 0.00004 -0.00598 -0.00399 -0.01072 1.95410 A20 1.92899 0.00000 0.00545 0.00086 0.00654 1.93553 A21 1.89156 0.00004 -0.00063 -0.00020 -0.00070 1.89086 A22 1.91464 -0.00007 -0.00101 0.00308 0.00237 1.91701 A23 1.91674 -0.00017 -0.00130 -0.00168 -0.00289 1.91385 A24 1.84301 0.00017 0.00414 0.00226 0.00630 1.84931 D1 0.01960 -0.00002 0.00090 -0.00282 -0.00196 0.01765 D2 3.08393 0.00007 -0.00272 0.00042 -0.00226 3.08167 D3 -3.10018 -0.00002 -0.00440 0.00399 -0.00047 -3.10065 D4 -0.03585 0.00006 -0.00802 0.00723 -0.00077 -0.03663 D5 -0.16988 -0.00009 -0.01223 -0.00680 -0.01906 -0.18894 D6 2.95027 -0.00008 -0.00705 -0.01343 -0.02045 2.92982 D7 2.95037 -0.00008 -0.00721 -0.01344 -0.02061 2.92975 D8 -0.21267 -0.00007 -0.00203 -0.02006 -0.02201 -0.23467 D9 -1.64351 0.00023 0.03271 0.02026 0.05299 -1.59052 D10 2.62780 0.00000 0.02515 0.01723 0.04225 2.67004 D11 0.48001 0.00007 0.02685 0.01544 0.04219 0.52220 D12 1.42266 0.00030 0.02852 0.02358 0.05215 1.47481 D13 -0.58922 0.00008 0.02096 0.02055 0.04141 -0.54781 D14 -2.73700 0.00014 0.02266 0.01876 0.04136 -2.69565 D15 -3.09998 -0.00002 -0.00462 0.00393 -0.00076 -3.10074 D16 -0.03572 0.00006 -0.00824 0.00720 -0.00102 -0.03674 D17 0.01970 -0.00002 0.00084 -0.00287 -0.00208 0.01762 D18 3.08396 0.00007 -0.00278 0.00040 -0.00234 3.08162 D19 0.47987 0.00007 0.02706 0.01548 0.04244 0.52231 D20 2.62760 0.00000 0.02551 0.01725 0.04263 2.67023 D21 -1.64374 0.00023 0.03305 0.02032 0.05338 -1.59036 D22 -2.73720 0.00014 0.02287 0.01883 0.04163 -2.69556 D23 -0.58946 0.00008 0.02132 0.02060 0.04182 -0.54765 D24 1.42238 0.00031 0.02886 0.02367 0.05257 1.47495 D25 -0.67021 -0.00012 -0.03427 -0.02673 -0.06096 -0.73117 D26 -2.82595 -0.00010 -0.03634 -0.02730 -0.06358 -2.88953 D27 1.43904 -0.00017 -0.04002 -0.03083 -0.07088 1.36815 D28 1.43899 -0.00017 -0.03989 -0.03084 -0.07077 1.36822 D29 -0.71675 -0.00014 -0.04197 -0.03140 -0.07339 -0.79014 D30 -2.73495 -0.00021 -0.04565 -0.03494 -0.08069 -2.81564 D31 -2.82600 -0.00010 -0.03618 -0.02732 -0.06344 -2.88944 D32 1.30145 -0.00007 -0.03825 -0.02788 -0.06606 1.23539 D33 -0.71675 -0.00014 -0.04193 -0.03142 -0.07336 -0.79011 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105547 0.001800 NO RMS Displacement 0.032029 0.001200 NO Predicted change in Energy=-9.225600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252242 0.723736 -0.117238 2 1 0 -2.201877 1.225494 -0.289691 3 6 0 -0.105626 1.423691 -0.093349 4 1 0 -0.113382 2.502998 -0.229757 5 6 0 -1.252050 -0.724120 0.116995 6 1 0 -2.201574 -1.226172 0.289229 7 6 0 -0.105224 -1.423741 0.093446 8 1 0 -0.112715 -2.503038 0.229939 9 6 0 1.204486 0.737296 0.223061 10 1 0 1.372899 0.795795 1.311227 11 1 0 2.044915 1.266229 -0.240816 12 6 0 1.204745 -0.736967 -0.222724 13 1 0 2.045280 -1.265653 0.241218 14 1 0 1.373313 -0.795389 -1.310884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087799 0.000000 3 C 1.343591 2.114734 0.000000 4 H 2.115523 2.448963 1.087921 0.000000 5 C 1.466681 2.206481 2.443691 3.439635 0.000000 6 H 2.206487 2.519090 3.400167 4.305415 1.087803 7 C 2.443706 3.400176 2.853552 3.940026 1.343590 8 H 3.439640 4.305411 3.940021 5.027098 2.115512 9 C 2.480223 3.479161 1.512497 2.249338 2.860343 10 H 2.989494 3.940382 2.133805 2.738285 3.259861 11 H 3.343773 4.247269 2.161335 2.487562 3.867751 12 C 2.860344 3.932024 2.530267 3.497839 2.480205 13 H 3.867792 4.952375 3.459899 4.368565 3.343812 14 H 3.259765 4.231877 2.931546 3.776036 2.989389 6 7 8 9 10 6 H 0.000000 7 C 2.114722 0.000000 8 H 2.448925 1.087919 0.000000 9 C 3.932027 2.530262 3.497833 0.000000 10 H 4.231984 2.931583 3.776047 1.102674 0.000000 11 H 4.952341 3.459880 4.368564 1.096026 1.755492 12 C 3.479141 1.512495 2.249358 1.540187 2.175004 13 H 4.247309 2.161365 2.487608 2.172342 2.417971 14 H 3.940273 2.133786 2.738336 2.174998 3.067138 11 12 13 14 11 H 0.000000 12 C 2.172328 0.000000 13 H 2.577359 1.096015 0.000000 14 H 2.417926 1.102689 1.755480 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 1.260581 -0.726098 -0.102956 2 1 0 2.210155 -1.231281 -0.265456 3 6 0 0.113849 -1.425270 -0.065524 4 1 0 0.121448 -2.507039 -0.180805 5 6 0 1.260594 0.726061 0.102929 6 1 0 2.210178 1.231233 0.265427 7 6 0 0.113882 1.425269 0.065574 8 1 0 0.121530 2.507026 0.180943 9 6 0 -1.196189 -0.732615 0.237254 10 1 0 -1.364736 -0.769804 1.326337 11 1 0 -2.036650 -1.270382 -0.216293 12 6 0 -1.196161 0.732652 -0.237265 13 1 0 -2.036664 1.270439 0.216154 14 1 0 -1.364594 0.769817 -1.326379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529382 5.0396828 2.6713680 Standard basis: 6-31G(d) (6D, 7F) 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 218.5263253202 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= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002188 0.000007 0.000189 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066812. 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) = -233.418898320 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 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 0.000205578 0.000496334 0.000102223 2 1 -0.000148854 -0.000378794 -0.000095522 3 6 -0.000401141 -0.000265171 0.000302909 4 1 0.000467716 -0.000028703 -0.000110961 5 6 0.000200260 -0.000500701 -0.000099304 6 1 -0.000147847 0.000381651 0.000095427 7 6 -0.000401247 0.000266313 -0.000303221 8 1 0.000469654 0.000028124 0.000109565 9 6 -0.000408477 0.000118341 -0.000867875 10 1 0.000131544 -0.000192439 0.000527361 11 1 0.000155988 0.000229748 -0.000059600 12 6 -0.000412616 -0.000116263 0.000852478 13 1 0.000158312 -0.000232482 0.000066063 14 1 0.000131130 0.000194041 -0.000519543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867875 RMS 0.000335557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529635 RMS 0.000191977 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.94D-05 DEPred=-9.23D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0796D-01 8.0096D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09109 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17852 0.20517 Eigenvalues --- 0.21006 0.21999 0.27903 0.30978 0.31596 Eigenvalues --- 0.32381 0.32879 0.32914 0.35089 0.35140 Eigenvalues --- 0.35177 0.35183 0.35453 0.37408 0.53661 Eigenvalues --- 0.55677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.71897853D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20146 -0.49838 0.29692 Iteration 1 RMS(Cart)= 0.00260558 RMS(Int)= 0.00004281 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00004238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05564 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R2 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R3 2.77162 0.00007 0.00043 -0.00012 0.00027 2.77189 R4 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R5 2.85821 -0.00026 -0.00083 0.00045 -0.00036 2.85784 R6 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R7 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R8 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R10 2.08375 0.00053 0.00096 0.00043 0.00139 2.08514 R11 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R12 2.91053 -0.00016 0.00057 -0.00133 -0.00071 2.90982 R13 2.07117 0.00026 0.00050 -0.00001 0.00049 2.07166 R14 2.08378 0.00052 0.00094 0.00042 0.00137 2.08515 A1 2.10311 0.00043 0.00100 0.00159 0.00258 2.10569 A2 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A3 2.10752 -0.00004 -0.00014 -0.00016 -0.00027 2.10725 A4 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A5 2.10192 0.00001 -0.00031 0.00033 0.00011 2.10204 A6 2.07445 -0.00046 -0.00136 -0.00103 -0.00244 2.07201 A7 2.07234 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A8 2.10754 -0.00004 -0.00014 -0.00017 -0.00029 2.10725 A9 2.10308 0.00043 0.00101 0.00160 0.00260 2.10568 A10 2.10425 0.00045 0.00175 0.00102 0.00271 2.10696 A11 2.10190 0.00001 -0.00030 0.00034 0.00012 2.10203 A12 2.07448 -0.00046 -0.00137 -0.00104 -0.00246 2.07202 A13 1.89090 0.00009 0.00006 0.00109 0.00113 1.89203 A14 1.93547 -0.00006 -0.00056 0.00047 -0.00015 1.93533 A15 1.95410 0.00005 -0.00008 -0.00013 -0.00004 1.95406 A16 1.84933 0.00002 -0.00018 0.00013 -0.00002 1.84931 A17 1.91387 -0.00018 -0.00013 -0.00204 -0.00219 1.91167 A18 1.91698 0.00008 0.00084 0.00045 0.00123 1.91820 A19 1.95410 0.00005 -0.00008 -0.00012 -0.00003 1.95407 A20 1.93553 -0.00006 -0.00058 0.00045 -0.00018 1.93535 A21 1.89086 0.00009 0.00008 0.00110 0.00115 1.89201 A22 1.91701 0.00008 0.00083 0.00045 0.00121 1.91821 A23 1.91385 -0.00018 -0.00013 -0.00204 -0.00219 1.91165 A24 1.84931 0.00002 -0.00017 0.00014 0.00000 1.84931 D1 0.01765 0.00002 -0.00071 -0.00062 -0.00132 0.01633 D2 3.08167 0.00006 0.00049 0.00399 0.00448 3.08615 D3 -3.10065 -0.00001 0.00143 -0.00614 -0.00471 -3.10535 D4 -0.03663 0.00003 0.00263 -0.00153 0.00109 -0.03554 D5 -0.18894 -0.00010 0.00041 -0.00881 -0.00838 -0.19732 D6 2.92982 -0.00006 -0.00167 -0.00336 -0.00503 2.92479 D7 2.92975 -0.00006 -0.00165 -0.00335 -0.00500 2.92476 D8 -0.23467 -0.00002 -0.00373 0.00211 -0.00165 -0.23632 D9 -1.59052 0.00008 -0.00069 0.00264 0.00193 -1.58859 D10 2.67004 0.00004 -0.00023 0.00158 0.00138 2.67142 D11 0.52220 -0.00006 -0.00083 0.00074 -0.00008 0.52213 D12 1.47481 0.00017 0.00059 0.00726 0.00784 1.48265 D13 -0.54781 0.00013 0.00106 0.00620 0.00728 -0.54052 D14 -2.69565 0.00003 0.00045 0.00536 0.00583 -2.68982 D15 -3.10074 -0.00001 0.00145 -0.00613 -0.00467 -3.10541 D16 -0.03674 0.00004 0.00266 -0.00148 0.00117 -0.03557 D17 0.01762 0.00002 -0.00071 -0.00062 -0.00131 0.01630 D18 3.08162 0.00007 0.00050 0.00403 0.00452 3.08614 D19 0.52231 -0.00006 -0.00086 0.00069 -0.00015 0.52216 D20 2.67023 0.00004 -0.00028 0.00152 0.00127 2.67149 D21 -1.59036 0.00008 -0.00073 0.00258 0.00183 -1.58852 D22 -2.69556 0.00003 0.00044 0.00535 0.00580 -2.68976 D23 -0.54765 0.00013 0.00101 0.00617 0.00721 -0.54043 D24 1.47495 0.00017 0.00056 0.00724 0.00778 1.48273 D25 -0.73117 0.00003 -0.00037 0.00000 -0.00039 -0.73156 D26 -2.88953 0.00002 -0.00017 -0.00082 -0.00102 -2.89054 D27 1.36815 0.00005 -0.00037 -0.00007 -0.00044 1.36771 D28 1.36822 0.00005 -0.00039 -0.00009 -0.00048 1.36774 D29 -0.79014 0.00004 -0.00020 -0.00091 -0.00110 -0.79124 D30 -2.81564 0.00007 -0.00039 -0.00016 -0.00053 -2.81617 D31 -2.88944 0.00002 -0.00020 -0.00084 -0.00107 -2.89051 D32 1.23539 0.00000 -0.00001 -0.00166 -0.00169 1.23370 D33 -0.79011 0.00004 -0.00020 -0.00092 -0.00112 -0.79123 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007380 0.001800 NO RMS Displacement 0.002608 0.001200 NO Predicted change in Energy=-7.211789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252578 0.723819 -0.117145 2 1 0 -2.202963 1.222815 -0.293216 3 6 0 -0.105978 1.423550 -0.092200 4 1 0 -0.110110 2.502356 -0.232505 5 6 0 -1.252389 -0.724206 0.116931 6 1 0 -2.202665 -1.223481 0.292809 7 6 0 -0.105580 -1.423604 0.092257 8 1 0 -0.109431 -2.502403 0.232614 9 6 0 1.203885 0.736890 0.223747 10 1 0 1.372245 0.791889 1.312850 11 1 0 2.044661 1.267335 -0.238371 12 6 0 1.204143 -0.736558 -0.223428 13 1 0 2.044998 -1.266760 0.238819 14 1 0 1.372709 -0.791484 -1.312505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087764 0.000000 3 C 1.343479 2.116140 0.000000 4 H 2.117011 2.453761 1.087899 0.000000 5 C 1.466822 2.205154 2.443532 3.440583 0.000000 6 H 2.205155 2.515511 3.398692 4.305416 1.087765 7 C 2.443538 3.398697 2.853123 3.939372 1.343480 8 H 3.440585 4.305418 3.939369 5.026326 2.117007 9 C 2.480037 3.479940 1.512304 2.247580 2.859981 10 H 2.989852 3.943001 2.135019 2.740656 3.258446 11 H 3.343933 4.248211 2.161254 2.483616 3.868206 12 C 2.859978 3.930952 2.529764 3.495412 2.480030 13 H 3.868219 4.952395 3.460352 4.367249 3.343947 14 H 3.258399 4.228686 2.929512 3.770217 2.989809 6 7 8 9 10 6 H 0.000000 7 C 2.116137 0.000000 8 H 2.453751 1.087898 0.000000 9 C 3.930955 2.529767 3.495411 0.000000 10 H 4.228734 2.929544 3.770231 1.103410 0.000000 11 H 4.952383 3.460347 4.367249 1.096280 1.756268 12 C 3.479934 1.512304 2.247590 1.539810 2.173605 13 H 4.248227 2.161265 2.483630 2.173088 2.417472 14 H 3.942963 2.135011 2.740689 2.173592 3.065870 11 12 13 14 11 H 0.000000 12 C 2.173081 0.000000 13 H 2.578632 1.096277 0.000000 14 H 2.417441 1.103413 1.756265 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 1.260589 -0.726231 -0.102899 2 1 0 2.210891 -1.228759 -0.269100 3 6 0 0.113844 -1.425110 -0.064437 4 1 0 0.117770 -2.506448 -0.183673 5 6 0 1.260672 0.726085 0.102888 6 1 0 2.211031 1.228503 0.269099 7 6 0 0.114008 1.425100 0.064451 8 1 0 0.118065 2.506431 0.183740 9 6 0 -1.195912 -0.732153 0.237914 10 1 0 -1.364399 -0.765865 1.327863 11 1 0 -2.036748 -1.271341 -0.213863 12 6 0 -1.195822 0.732292 -0.237916 13 1 0 -2.036617 1.271579 0.213809 14 1 0 -1.364262 0.766000 -1.327876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545942 5.0394556 2.6722130 Standard basis: 6-31G(d) (6D, 7F) 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 218.5391888644 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= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 -0.000002 0.000022 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418910093 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0102 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 0.000163087 0.000289504 -0.000132574 2 1 -0.000052126 -0.000110782 -0.000010094 3 6 -0.000188484 -0.000103516 0.000035635 4 1 0.000148789 -0.000003309 0.000010775 5 6 0.000161638 -0.000291164 0.000133408 6 1 -0.000051792 0.000111448 0.000009885 7 6 -0.000189110 0.000105462 -0.000033969 8 1 0.000149657 0.000002950 -0.000012014 9 6 -0.000106394 -0.000008740 -0.000043867 10 1 0.000016409 0.000015744 0.000134332 11 1 0.000019191 0.000078478 -0.000015799 12 6 -0.000107245 0.000009198 0.000039359 13 1 0.000019697 -0.000079281 0.000017733 14 1 0.000016682 -0.000015991 -0.000132810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291164 RMS 0.000109577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152132 RMS 0.000064297 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.18D-05 DEPred=-7.21D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.3470D+00 7.3376D-02 Trust test= 1.63D+00 RLast= 2.45D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04205 0.05462 Eigenvalues --- 0.06005 0.09205 0.09330 0.09678 0.12029 Eigenvalues --- 0.12779 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28081 0.30977 0.31628 Eigenvalues --- 0.32380 0.32407 0.32880 0.33335 0.35137 Eigenvalues --- 0.35143 0.35177 0.35214 0.37301 0.53659 Eigenvalues --- 0.56031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.27863035D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13330 0.02160 -0.33335 0.17845 Iteration 1 RMS(Cart)= 0.00225488 RMS(Int)= 0.00002036 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R4 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05580 R5 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R6 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R7 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R8 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R9 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R10 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R11 2.07167 0.00006 0.00036 -0.00019 0.00018 2.07185 R12 2.90982 0.00005 0.00007 -0.00020 -0.00011 2.90971 R13 2.07166 0.00006 0.00037 -0.00019 0.00018 2.07185 R14 2.08515 0.00013 0.00077 -0.00022 0.00054 2.08569 A1 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A2 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A3 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A4 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A5 2.10204 0.00000 -0.00041 0.00000 -0.00037 2.10167 A6 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A7 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A8 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A9 2.10568 0.00013 0.00086 0.00041 0.00126 2.10695 A10 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A11 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A12 2.07202 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A13 1.89203 0.00001 0.00017 0.00028 0.00043 1.89246 A14 1.93533 -0.00005 -0.00014 -0.00022 -0.00038 1.93495 A15 1.95406 -0.00001 -0.00042 -0.00036 -0.00069 1.95337 A16 1.84931 -0.00001 0.00010 -0.00001 0.00010 1.84941 A17 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A18 1.91820 0.00004 0.00075 -0.00017 0.00054 1.91874 A19 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A20 1.93535 -0.00005 -0.00015 -0.00022 -0.00040 1.93495 A21 1.89201 0.00001 0.00018 0.00028 0.00045 1.89246 A22 1.91821 0.00004 0.00074 -0.00017 0.00053 1.91875 A23 1.91165 0.00002 -0.00047 0.00053 0.00005 1.91170 A24 1.84931 -0.00001 0.00011 -0.00001 0.00011 1.84942 D1 0.01633 0.00000 -0.00067 0.00020 -0.00046 0.01587 D2 3.08615 0.00000 0.00082 0.00028 0.00109 3.08723 D3 -3.10535 0.00003 0.00022 -0.00002 0.00020 -3.10515 D4 -0.03554 0.00003 0.00170 0.00005 0.00175 -0.03379 D5 -0.19732 -0.00001 -0.00151 -0.00107 -0.00258 -0.19991 D6 2.92479 -0.00004 -0.00236 -0.00086 -0.00323 2.92156 D7 2.92476 -0.00004 -0.00235 -0.00085 -0.00320 2.92155 D8 -0.23632 -0.00007 -0.00321 -0.00063 -0.00385 -0.24017 D9 -1.58859 -0.00001 0.00163 0.00039 0.00202 -1.58657 D10 2.67142 0.00002 0.00147 0.00036 0.00185 2.67328 D11 0.52213 0.00001 0.00092 0.00100 0.00192 0.52405 D12 1.48265 0.00000 0.00316 0.00048 0.00363 1.48628 D13 -0.54052 0.00003 0.00301 0.00045 0.00347 -0.53706 D14 -2.68982 0.00002 0.00245 0.00109 0.00354 -2.68628 D15 -3.10541 0.00003 0.00022 0.00001 0.00024 -3.10517 D16 -0.03557 0.00003 0.00172 0.00006 0.00177 -0.03380 D17 0.01630 0.00000 -0.00067 0.00022 -0.00045 0.01585 D18 3.08614 0.00000 0.00082 0.00027 0.00109 3.08723 D19 0.52216 0.00001 0.00090 0.00100 0.00190 0.52407 D20 2.67149 0.00002 0.00144 0.00035 0.00181 2.67330 D21 -1.58852 -0.00001 0.00161 0.00038 0.00198 -1.58655 D22 -2.68976 0.00002 0.00244 0.00106 0.00350 -2.68626 D23 -0.54043 0.00003 0.00298 0.00041 0.00341 -0.53703 D24 1.48273 0.00000 0.00315 0.00044 0.00358 1.48631 D25 -0.73156 -0.00005 -0.00234 -0.00138 -0.00373 -0.73529 D26 -2.89054 -0.00001 -0.00239 -0.00072 -0.00312 -2.89366 D27 1.36771 -0.00003 -0.00268 -0.00091 -0.00358 1.36413 D28 1.36774 -0.00003 -0.00269 -0.00091 -0.00361 1.36414 D29 -0.79124 0.00001 -0.00275 -0.00025 -0.00299 -0.79423 D30 -2.81617 -0.00001 -0.00303 -0.00044 -0.00346 -2.81963 D31 -2.89051 -0.00001 -0.00241 -0.00073 -0.00315 -2.89366 D32 1.23370 0.00003 -0.00247 -0.00006 -0.00254 1.23116 D33 -0.79123 0.00001 -0.00275 -0.00025 -0.00300 -0.79423 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006555 0.001800 NO RMS Displacement 0.002256 0.001200 NO Predicted change in Energy=-1.722508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252227 0.723742 -0.118422 2 1 0 -2.202979 1.221323 -0.296477 3 6 0 -0.105784 1.423451 -0.092453 4 1 0 -0.108104 2.502045 -0.234267 5 6 0 -1.252040 -0.724128 0.118227 6 1 0 -2.202684 -1.221985 0.296088 7 6 0 -0.105386 -1.423502 0.092502 8 1 0 -0.107419 -2.502094 0.234336 9 6 0 1.203396 0.736471 0.225021 10 1 0 1.370013 0.789539 1.314782 11 1 0 2.044843 1.267953 -0.234902 12 6 0 1.203654 -0.736137 -0.224711 13 1 0 2.045167 -1.267376 0.235371 14 1 0 1.370497 -0.789143 -1.314439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087759 0.000000 3 C 1.343354 2.116768 0.000000 4 H 2.117735 2.456139 1.087880 0.000000 5 C 1.467082 2.204778 2.443437 3.441081 0.000000 6 H 2.204777 2.514138 3.397983 4.305455 1.087759 7 C 2.443437 3.397984 2.852954 3.939125 1.343354 8 H 3.441081 4.305458 3.939124 5.026032 2.117735 9 C 2.479556 3.480004 1.512178 2.246826 2.859007 10 H 2.989071 3.943204 2.135446 2.741725 3.255472 11 H 3.343711 4.248523 2.160941 2.481565 3.868142 12 C 2.859002 3.929624 2.529019 3.493798 2.479553 13 H 3.868143 4.952094 3.460435 4.366426 3.343713 14 H 3.255451 4.224683 2.927153 3.766292 2.989057 6 7 8 9 10 6 H 0.000000 7 C 2.116769 0.000000 8 H 2.456141 1.087880 0.000000 9 C 3.929628 2.529022 3.493798 0.000000 10 H 4.224705 2.927169 3.766300 1.103701 0.000000 11 H 4.952093 3.460434 4.366425 1.096373 1.756643 12 C 3.480003 1.512178 2.246829 1.539751 2.173799 13 H 4.248527 2.160941 2.481563 2.173497 2.419063 14 H 3.943193 2.135445 2.741740 2.173789 3.066764 11 12 13 14 11 H 0.000000 12 C 2.173494 0.000000 13 H 2.578575 1.096373 0.000000 14 H 2.419047 1.103700 1.756644 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 1.260253 -0.726205 -0.103957 2 1 0 2.210924 -1.227405 -0.272017 3 6 0 0.113667 -1.425035 -0.064248 4 1 0 0.115786 -2.506228 -0.184660 5 6 0 1.260332 0.726070 0.103953 6 1 0 2.211058 1.227166 0.272014 7 6 0 0.113821 1.425024 0.064254 8 1 0 0.116055 2.506215 0.184685 9 6 0 -1.195407 -0.731639 0.239412 10 1 0 -1.362145 -0.763069 1.329993 11 1 0 -2.036913 -1.271964 -0.209978 12 6 0 -1.195325 0.731767 -0.239414 13 1 0 -2.036778 1.272187 0.209961 14 1 0 -1.362046 0.763202 -1.329997 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548300 5.0408626 2.6736303 Standard basis: 6-31G(d) (6D, 7F) 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 218.5575114729 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= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000001 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 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 0.000030093 0.000092190 -0.000009874 2 1 -0.000004158 -0.000007535 -0.000001943 3 6 -0.000053533 0.000003994 -0.000023640 4 1 0.000000005 0.000007397 0.000005499 5 6 0.000030061 -0.000092244 0.000009881 6 1 -0.000004134 0.000007431 0.000002100 7 6 -0.000053990 -0.000003195 0.000023826 8 1 0.000000170 -0.000007568 -0.000005960 9 6 0.000045005 -0.000044071 0.000053497 10 1 -0.000010374 -0.000001483 -0.000033966 11 1 -0.000007168 0.000006555 0.000005863 12 6 0.000045431 0.000044057 -0.000053126 13 1 -0.000007115 -0.000006341 -0.000005865 14 1 -0.000010294 0.000000813 0.000033707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092244 RMS 0.000031884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070817 RMS 0.000014026 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3470D+00 4.8225D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01334 0.01634 0.01975 Eigenvalues --- 0.02229 0.02345 0.03814 0.04225 0.05462 Eigenvalues --- 0.05995 0.09005 0.09324 0.09577 0.12025 Eigenvalues --- 0.12298 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20943 0.21999 0.28061 0.30975 0.31659 Eigenvalues --- 0.32381 0.32880 0.32972 0.33234 0.35136 Eigenvalues --- 0.35142 0.35177 0.35216 0.38156 0.53655 Eigenvalues --- 0.55711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67469765D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25473 -0.28583 0.01556 0.05136 -0.03583 Iteration 1 RMS(Cart)= 0.00077159 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R4 2.05580 0.00001 -0.00003 0.00004 0.00001 2.05581 R5 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R6 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R7 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R12 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R13 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R14 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 A1 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A4 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A5 2.10167 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A6 2.07104 0.00000 0.00008 0.00002 0.00011 2.07114 A7 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A8 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A9 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A10 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A11 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A12 2.07104 0.00000 0.00008 0.00001 0.00010 2.07114 A13 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A14 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A15 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A16 1.84941 0.00000 0.00010 0.00000 0.00010 1.84952 A17 1.91171 0.00000 0.00007 -0.00010 -0.00002 1.91169 A18 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A21 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A22 1.91875 0.00001 0.00002 0.00013 0.00016 1.91891 A23 1.91170 0.00000 0.00007 -0.00009 -0.00002 1.91169 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 0.01587 0.00000 -0.00001 0.00015 0.00014 0.01601 D2 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D3 -3.10515 0.00001 0.00002 0.00009 0.00011 -3.10504 D4 -0.03379 0.00000 0.00009 -0.00006 0.00003 -0.03375 D5 -0.19991 0.00000 -0.00061 -0.00006 -0.00068 -0.20058 D6 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D7 2.92155 0.00000 -0.00064 -0.00001 -0.00065 2.92090 D8 -0.24017 0.00000 -0.00067 0.00005 -0.00062 -0.24079 D9 -1.58657 0.00000 0.00100 0.00020 0.00121 -1.58536 D10 2.67328 0.00001 0.00083 0.00023 0.00106 2.67433 D11 0.52405 0.00000 0.00096 0.00008 0.00104 0.52509 D12 1.48628 0.00000 0.00107 0.00006 0.00113 1.48741 D13 -0.53706 0.00000 0.00089 0.00009 0.00098 -0.53608 D14 -2.68628 0.00000 0.00103 -0.00007 0.00096 -2.68532 D15 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10505 D16 -0.03380 0.00000 0.00009 -0.00005 0.00004 -0.03376 D17 0.01585 0.00000 -0.00001 0.00016 0.00015 0.01600 D18 3.08723 0.00000 0.00006 0.00001 0.00006 3.08729 D19 0.52407 0.00000 0.00097 0.00007 0.00103 0.52510 D20 2.67330 0.00001 0.00083 0.00022 0.00105 2.67434 D21 -1.58655 0.00000 0.00100 0.00019 0.00119 -1.58535 D22 -2.68626 0.00000 0.00103 -0.00008 0.00095 -2.68531 D23 -0.53703 0.00000 0.00089 0.00008 0.00096 -0.53607 D24 1.48631 0.00000 0.00106 0.00004 0.00111 1.48743 D25 -0.73529 -0.00001 -0.00143 -0.00011 -0.00153 -0.73683 D26 -2.89366 0.00000 -0.00130 -0.00017 -0.00146 -2.89513 D27 1.36413 -0.00001 -0.00148 -0.00019 -0.00167 1.36246 D28 1.36414 -0.00001 -0.00148 -0.00019 -0.00167 1.36247 D29 -0.79423 0.00000 -0.00135 -0.00025 -0.00160 -0.79583 D30 -2.81963 0.00000 -0.00153 -0.00027 -0.00180 -2.82143 D31 -2.89366 0.00000 -0.00130 -0.00017 -0.00146 -2.89512 D32 1.23116 0.00000 -0.00117 -0.00023 -0.00139 1.22977 D33 -0.79423 0.00000 -0.00135 -0.00025 -0.00160 -0.79583 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002588 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-5.085080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252076 0.723744 -0.118775 2 1 0 -2.202830 1.221127 -0.297377 3 6 0 -0.105650 1.423448 -0.092776 4 1 0 -0.107828 2.501999 -0.234984 5 6 0 -1.251889 -0.724129 0.118584 6 1 0 -2.202534 -1.221789 0.296994 7 6 0 -0.105252 -1.423497 0.092823 8 1 0 -0.107143 -2.502047 0.235040 9 6 0 1.203348 0.736300 0.225436 10 1 0 1.369030 0.788664 1.315321 11 1 0 2.045160 1.268023 -0.233532 12 6 0 1.203608 -0.735965 -0.225126 13 1 0 2.045485 -1.267444 0.234006 14 1 0 1.369520 -0.788275 -1.314979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.343337 2.116828 0.000000 4 H 2.117781 2.456330 1.087887 0.000000 5 C 1.467200 2.204843 2.443486 3.441189 0.000000 6 H 2.204843 2.514183 3.397959 4.305506 1.087760 7 C 2.443486 3.397959 2.852989 3.939160 1.343337 8 H 3.441189 4.305508 3.939160 5.026072 2.117781 9 C 2.479464 3.480006 1.512252 2.246967 2.858751 10 H 2.988485 3.942843 2.135503 2.742275 3.254219 11 H 3.343826 4.248728 2.161007 2.481543 3.868227 12 C 2.858749 3.929281 2.528782 3.493475 2.479463 13 H 3.868228 4.952124 3.460501 4.366395 3.343828 14 H 3.254208 4.223138 2.926025 3.764949 2.988478 6 7 8 9 10 6 H 0.000000 7 C 2.116829 0.000000 8 H 2.456332 1.087887 0.000000 9 C 3.929283 2.528783 3.493475 0.000000 10 H 4.223148 2.926033 3.764953 1.103649 0.000000 11 H 4.952123 3.460500 4.366393 1.096371 1.756668 12 C 3.480005 1.512252 2.246968 1.539666 2.173669 13 H 4.248731 2.161008 2.481542 2.173535 2.419588 14 H 3.942837 2.135502 2.742281 2.173665 3.066792 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.578213 1.096371 0.000000 14 H 2.419581 1.103649 1.756669 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 1.260180 -0.726192 -0.104182 2 1 0 2.210868 -1.227204 -0.272704 3 6 0 0.113633 -1.425046 -0.064319 4 1 0 0.115644 -2.506224 -0.184934 5 6 0 1.260212 0.726137 0.104180 6 1 0 2.210923 1.227107 0.272705 7 6 0 0.113696 1.425041 0.064322 8 1 0 0.115753 2.506219 0.184946 9 6 0 -1.195281 -0.731455 0.239954 10 1 0 -1.361083 -0.761990 1.330650 11 1 0 -2.037136 -1.272108 -0.208380 12 6 0 -1.195247 0.731507 -0.239955 13 1 0 -2.037082 1.272199 0.208372 14 1 0 -1.361041 0.762043 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411559 2.6739994 Standard basis: 6-31G(d) (6D, 7F) 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 218.5609457237 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 -0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 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 0.000007813 0.000016700 -0.000001018 2 1 -0.000001291 -0.000002030 0.000001833 3 6 -0.000016736 0.000000157 0.000000959 4 1 -0.000001309 -0.000000283 0.000003044 5 6 0.000007817 -0.000016664 0.000001115 6 1 -0.000001269 0.000001961 -0.000001844 7 6 -0.000016805 0.000000025 -0.000000746 8 1 -0.000001316 0.000000219 -0.000003246 9 6 0.000018541 -0.000010436 0.000007182 10 1 -0.000001456 0.000001887 -0.000004261 11 1 -0.000005587 -0.000000629 0.000001012 12 6 0.000018576 0.000010534 -0.000007256 13 1 -0.000005640 0.000000702 -0.000000979 14 1 -0.000001336 -0.000002144 0.000004205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018576 RMS 0.000007580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012498 RMS 0.000003248 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.52D-08 DEPred=-5.09D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.18D-03 DXMaxT set to 8.01D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04203 0.05462 Eigenvalues --- 0.06010 0.08883 0.09322 0.09409 0.12022 Eigenvalues --- 0.12105 0.15940 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28045 0.30974 0.31362 Eigenvalues --- 0.32323 0.32382 0.32881 0.33385 0.35037 Eigenvalues --- 0.35139 0.35161 0.35177 0.35456 0.53653 Eigenvalues --- 0.54563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07422 -0.08673 0.00885 -0.00359 0.00725 Iteration 1 RMS(Cart)= 0.00021310 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R4 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R5 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 A1 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A4 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A5 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A6 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A7 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A8 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A9 2.10707 0.00000 0.00000 0.00001 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A11 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A12 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A16 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A17 1.91169 0.00000 0.00003 0.00002 0.00004 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A22 1.91891 0.00000 -0.00002 0.00000 -0.00002 1.91889 A23 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A24 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 D1 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D2 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D3 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D4 -0.03375 0.00000 -0.00002 0.00002 0.00000 -0.03375 D5 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D6 2.92091 0.00000 0.00016 -0.00002 0.00014 2.92105 D7 2.92090 0.00000 0.00016 -0.00001 0.00015 2.92105 D8 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D9 -1.58536 0.00000 -0.00033 -0.00002 -0.00034 -1.58571 D10 2.67433 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D11 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52482 D12 1.48741 0.00000 -0.00037 0.00003 -0.00034 1.48707 D13 -0.53608 0.00000 -0.00030 0.00002 -0.00027 -0.53635 D14 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68559 D15 -3.10505 0.00000 0.00003 -0.00002 0.00001 -3.10504 D16 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D17 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D18 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D19 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D20 2.67434 0.00000 -0.00026 -0.00003 -0.00028 2.67406 D21 -1.58535 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D22 -2.68531 0.00000 -0.00030 0.00002 -0.00027 -2.68558 D23 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D24 1.48743 0.00000 -0.00037 0.00002 -0.00035 1.48707 D25 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D26 -2.89513 0.00000 0.00040 0.00004 0.00043 -2.89469 D27 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D28 1.36247 0.00000 0.00044 -0.00001 0.00043 1.36290 D29 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D30 -2.82143 0.00000 0.00050 -0.00003 0.00047 -2.82096 D31 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D32 1.22977 0.00000 0.00041 0.00006 0.00047 1.23023 D33 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.799999D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4672 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0879 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5123 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7261 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5487 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7151 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.8079 -DE/DX = 0.0 ! ! A5 A(1,3,9) 120.405 -DE/DX = 0.0 ! ! A6 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.5486 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7151 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(5,7,12) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,7,12) 118.6677 -DE/DX = 0.0 ! ! A13 A(3,9,10) 108.4324 -DE/DX = 0.0 ! ! A14 A(3,9,11) 110.8645 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.9047 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9696 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5318 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.945 -DE/DX = 0.0 ! ! A19 A(7,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(7,12,13) 110.8646 -DE/DX = 0.0 ! ! A21 A(7,12,14) 108.4323 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9452 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5315 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.9171 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 176.8888 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -177.9056 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -1.934 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -11.4925 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 167.3558 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 167.3555 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -13.7962 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) -90.8346 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) 153.228 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) 30.0856 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) 85.2222 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) -30.7152 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) -153.8576 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) -177.9062 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) -1.9343 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.9169 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) 176.8888 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) 30.0859 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 153.2286 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -90.8339 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) -153.857 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -30.7143 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) 85.2232 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) -42.2171 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -165.8785 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 78.0634 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) 78.0636 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -45.5978 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -161.656 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) -165.8782 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 70.4604 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -45.5977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252076 0.723744 -0.118775 2 1 0 -2.202830 1.221127 -0.297377 3 6 0 -0.105650 1.423448 -0.092776 4 1 0 -0.107828 2.501999 -0.234984 5 6 0 -1.251889 -0.724129 0.118584 6 1 0 -2.202534 -1.221789 0.296994 7 6 0 -0.105252 -1.423497 0.092823 8 1 0 -0.107143 -2.502047 0.235040 9 6 0 1.203348 0.736300 0.225436 10 1 0 1.369030 0.788664 1.315321 11 1 0 2.045160 1.268023 -0.233532 12 6 0 1.203608 -0.735965 -0.225126 13 1 0 2.045485 -1.267444 0.234006 14 1 0 1.369520 -0.788275 -1.314979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.343337 2.116828 0.000000 4 H 2.117781 2.456330 1.087887 0.000000 5 C 1.467200 2.204843 2.443486 3.441189 0.000000 6 H 2.204843 2.514183 3.397959 4.305506 1.087760 7 C 2.443486 3.397959 2.852989 3.939160 1.343337 8 H 3.441189 4.305508 3.939160 5.026072 2.117781 9 C 2.479464 3.480006 1.512252 2.246967 2.858751 10 H 2.988485 3.942843 2.135503 2.742275 3.254219 11 H 3.343826 4.248728 2.161007 2.481543 3.868227 12 C 2.858749 3.929281 2.528782 3.493475 2.479463 13 H 3.868228 4.952124 3.460501 4.366395 3.343828 14 H 3.254208 4.223138 2.926025 3.764949 2.988478 6 7 8 9 10 6 H 0.000000 7 C 2.116829 0.000000 8 H 2.456332 1.087887 0.000000 9 C 3.929283 2.528783 3.493475 0.000000 10 H 4.223148 2.926033 3.764953 1.103649 0.000000 11 H 4.952123 3.460500 4.366393 1.096371 1.756668 12 C 3.480005 1.512252 2.246968 1.539666 2.173669 13 H 4.248731 2.161008 2.481542 2.173535 2.419588 14 H 3.942837 2.135502 2.742281 2.173665 3.066792 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.578213 1.096371 0.000000 14 H 2.419581 1.103649 1.756669 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 1.260180 -0.726192 -0.104182 2 1 0 2.210868 -1.227204 -0.272704 3 6 0 0.113633 -1.425046 -0.064319 4 1 0 0.115644 -2.506224 -0.184934 5 6 0 1.260212 0.726137 0.104180 6 1 0 2.210923 1.227107 0.272705 7 6 0 0.113696 1.425041 0.064322 8 1 0 0.115753 2.506219 0.184946 9 6 0 -1.195281 -0.731455 0.239954 10 1 0 -1.361083 -0.761990 1.330650 11 1 0 -2.037136 -1.272108 -0.208380 12 6 0 -1.195247 0.731507 -0.239955 13 1 0 -2.037082 1.272199 0.208372 14 1 0 -1.361041 0.762043 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411559 2.6739994 ********************************************************************** 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 -- -0.01711 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 0.48784 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 1.25076 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 0.00112 -0.00184 0.11458 -0.10056 0.69267 2 2S -0.00011 -0.00020 0.00520 -0.00466 0.03442 3 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 4 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00256 -0.00297 -0.00823 7 3PX -0.00016 -0.00101 -0.00166 0.00201 0.00130 8 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 10 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00130 0.00112 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00125 0.00106 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 16 2 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 17 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 18 3 C 1S 0.02271 -0.02480 0.69807 -0.68837 -0.11410 19 2S 0.00084 -0.00113 0.03472 -0.03425 -0.00615 20 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 21 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 22 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 23 3S 0.00313 -0.00423 -0.01058 0.01064 0.00524 24 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 25 3PY 0.00130 -0.00170 -0.00189 0.00161 0.00154 26 3PZ 0.00036 -0.00042 -0.00039 0.00025 0.00013 27 4XX -0.00050 0.00047 -0.00643 0.00641 0.00087 28 4YY -0.00030 0.00034 -0.00651 0.00642 0.00094 29 4ZZ -0.00041 0.00031 -0.00670 0.00660 0.00096 30 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 31 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 32 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 33 4 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 34 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 35 5 C 1S 0.00112 0.00184 0.11289 0.10245 0.69257 36 2S -0.00011 0.00020 0.00512 0.00474 0.03442 37 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 38 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 39 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 40 3S 0.00037 -0.00226 0.00251 0.00301 -0.00822 41 3PX -0.00016 0.00101 -0.00163 -0.00204 0.00130 42 3PY 0.00034 0.00138 0.00028 0.00034 -0.00074 43 3PZ 0.00002 0.00014 -0.00022 -0.00018 0.00014 44 4XX 0.00000 0.00005 -0.00122 -0.00115 -0.00652 45 4YY 0.00001 0.00000 -0.00128 -0.00115 -0.00680 46 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 47 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 48 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 49 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 50 6 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 51 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 52 7 C 1S 0.02271 0.02481 0.68652 0.69988 -0.11408 53 2S 0.00084 0.00113 0.03415 0.03482 -0.00615 54 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 55 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 56 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 57 3S 0.00313 0.00423 -0.01040 -0.01081 0.00523 58 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 59 3PY -0.00130 -0.00170 0.00186 0.00164 -0.00154 60 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 61 4XX -0.00050 -0.00047 -0.00633 -0.00652 0.00087 62 4YY -0.00030 -0.00034 -0.00641 -0.00653 0.00094 63 4ZZ -0.00041 -0.00031 -0.00659 -0.00671 0.00096 64 4XY -0.00007 -0.00012 -0.00011 -0.00009 0.00001 65 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 66 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 67 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 68 2S 0.00037 0.00020 0.00094 0.00110 0.00008 69 9 C 1S 0.70184 -0.70174 -0.02301 0.02474 0.00257 70 2S 0.03531 -0.03571 -0.00138 0.00123 0.00008 71 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 72 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 73 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 74 3S -0.01091 0.01836 0.00283 -0.00300 -0.00067 75 3PX -0.00104 0.00116 0.00165 -0.00115 -0.00021 76 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 77 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 78 4XX -0.00643 0.00622 -0.00002 -0.00001 0.00004 79 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 80 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 81 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 82 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 83 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 84 10 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 85 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 86 11 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 87 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 88 12 C 1S 0.70163 0.70194 -0.02259 -0.02512 0.00257 89 2S 0.03530 0.03573 -0.00136 -0.00126 0.00008 90 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 91 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 92 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 93 3S -0.01090 -0.01837 0.00278 0.00305 -0.00067 94 3PX -0.00104 -0.00116 0.00163 0.00118 -0.00021 95 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 96 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 97 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 98 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 99 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 100 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 101 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 102 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 105 14 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69471 -0.09472 0.10588 -0.07316 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0.02742 -0.03529 69 9 C 1S 0.02142 0.01296 -0.04021 -0.00247 0.04093 70 2S -0.13741 -0.05118 0.06130 0.00528 0.03379 71 2PX 0.10113 -0.07693 0.18149 0.12325 -0.11875 72 2PY -0.24723 0.08381 -0.09269 -0.14704 0.06041 73 2PZ 0.05278 0.02015 -0.04129 0.00252 0.03274 74 3S 0.26338 -0.13124 0.78768 0.30383 -1.33060 75 3PX 0.54943 -0.08246 0.40511 0.48229 -0.35062 76 3PY -0.71773 -0.08262 -0.28727 -0.69068 0.00570 77 3PZ 0.03618 -0.11134 -0.15987 0.06734 0.17217 78 4XX 0.56400 0.12124 0.18336 0.33502 0.04201 79 4YY -0.60425 -0.17987 -0.07471 -0.32338 -0.06793 80 4ZZ 0.13353 0.13025 -0.18106 -0.00177 0.12511 81 4XY -0.09435 0.18076 -0.34377 -0.14871 0.35469 82 4XZ -0.09998 0.11251 -0.20293 -0.08920 0.04021 83 4YZ 0.35711 -0.17956 0.05323 0.18034 -0.00546 84 10 H 1S -0.06626 -0.01483 0.01268 -0.03113 0.01736 85 2S 0.02651 0.05399 0.02064 -0.00313 0.02254 86 11 H 1S -0.10333 -0.08783 0.07748 -0.01833 -0.04307 87 2S -0.03958 0.02027 0.02455 0.00970 0.14330 88 12 C 1S -0.02142 0.01296 -0.04021 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0.00305 -0.00073 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00846 0.00452 -0.00148 0.00096 -0.00060 96 3PZ 0.00452 -0.00281 -0.00008 0.00066 -0.00032 97 4XX -0.00148 -0.00008 0.00001 0.00001 -0.00001 98 4YY 0.00096 0.00066 0.00001 0.00002 -0.00007 99 4ZZ -0.00060 -0.00032 -0.00001 -0.00007 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00016 0.00030 -0.00002 -0.00003 -0.00001 103 13 H 1S -0.00251 0.00000 0.00001 0.00006 0.00000 104 2S -0.00987 0.00000 0.00027 0.00018 -0.00022 105 14 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 106 2S -0.00496 -0.00932 -0.00018 -0.00045 0.00091 81 82 83 84 85 81 4XY 0.00130 82 4XZ 0.00000 0.00072 83 4YZ 0.00000 0.00000 0.00058 84 10 H 1S 0.00000 0.00037 0.00002 0.21337 85 2S 0.00000 0.00012 0.00001 0.11382 0.16548 86 11 H 1S 0.00263 0.00158 0.00071 -0.00046 -0.00766 87 2S 0.00056 0.00035 0.00015 -0.00741 -0.02222 88 12 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00013 89 2S 0.00000 0.00000 0.00050 -0.00014 -0.00241 90 2PX 0.00109 0.00005 0.00000 0.00000 -0.00002 91 2PY 0.00000 0.00000 0.00105 -0.00018 -0.00264 92 2PZ 0.00000 0.00000 0.00029 -0.00031 -0.00530 93 3S 0.00000 0.00000 0.00028 -0.00169 -0.00622 94 3PX 0.00070 0.00009 0.00000 -0.00020 -0.00042 95 3PY 0.00000 0.00000 0.00016 -0.00177 -0.00496 96 3PZ 0.00000 0.00000 0.00030 -0.00201 -0.00932 97 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00018 98 4YY 0.00000 0.00000 -0.00003 -0.00001 -0.00045 99 4ZZ 0.00000 0.00000 -0.00001 0.00005 0.00091 100 4XY -0.00016 0.00002 0.00000 0.00000 0.00001 101 4XZ 0.00002 0.00000 0.00000 0.00000 -0.00002 102 4YZ 0.00000 0.00000 -0.00002 0.00007 0.00021 103 13 H 1S 0.00005 0.00000 0.00000 -0.00002 -0.00118 104 2S 0.00022 0.00000 -0.00001 -0.00090 -0.00487 105 14 H 1S 0.00000 0.00000 0.00007 0.00000 0.00047 106 2S 0.00001 -0.00002 0.00021 0.00047 0.00576 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.11367 0.15703 88 12 C 1S 0.00000 0.00013 2.05057 89 2S -0.00012 -0.00208 -0.01171 0.30585 90 2PX -0.00008 -0.00110 0.00000 0.00000 0.39556 91 2PY -0.00042 -0.00629 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 3S -0.00231 -0.00715 -0.03405 0.22795 0.00000 94 3PX -0.00033 -0.00133 0.00000 0.00000 0.10393 95 3PY -0.00251 -0.00987 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00001 0.00027 -0.00134 -0.00191 0.00000 98 4YY 0.00006 0.00018 -0.00123 -0.00378 0.00000 99 4ZZ 0.00000 -0.00022 -0.00141 -0.00045 0.00000 100 4XY 0.00005 0.00022 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00005 -0.00170 0.02778 0.05708 104 2S -0.00005 0.00002 -0.00067 0.01076 0.03650 105 14 H 1S -0.00002 -0.00090 -0.00159 0.02636 0.00195 106 2S -0.00118 -0.00487 -0.00043 0.00858 0.00112 91 92 93 94 95 91 2PY 0.38813 92 2PZ 0.00000 0.40177 93 3S 0.00000 0.00000 0.28464 94 3PX 0.00000 0.00000 0.00000 0.09149 95 3PY 0.09597 0.00000 0.00000 0.00000 0.07637 96 3PZ 0.00000 0.10449 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00046 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00295 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.02347 0.01731 0.03186 0.03594 0.01430 104 2S 0.01576 0.01169 0.00795 0.03430 0.01459 105 14 H 1S 0.00003 0.09365 0.03058 0.00176 0.00007 106 2S 0.00002 0.06135 0.00317 0.00127 0.00006 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00192 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00988 0.00210 -0.00046 -0.00071 0.00263 104 2S 0.01045 0.00285 -0.00039 -0.00171 0.00056 105 14 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 106 2S 0.06229 -0.00265 -0.00250 0.00708 0.00000 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00158 0.00071 0.21525 104 2S 0.00035 0.00015 0.11367 0.15703 105 14 H 1S 0.00037 0.00002 -0.00046 -0.00741 0.21337 106 2S 0.00012 0.00001 -0.00766 -0.02222 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20062 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 H 1S 0.53343 17 2S 0.34384 18 3 C 1S 1.99186 19 2S 0.70786 20 2PX 0.74277 21 2PY 0.73833 22 2PZ 0.56638 23 3S 0.53291 24 3PX 0.18346 25 3PY 0.23508 26 3PZ 0.41582 27 4XX 0.00014 28 4YY 0.01411 29 4ZZ -0.02353 30 4XY 0.00951 31 4XZ 0.00646 32 4YZ 0.00195 33 4 H 1S 0.53225 34 2S 0.34174 35 5 C 1S 1.99184 36 2S 0.70864 37 2PX 0.75978 38 2PY 0.73306 39 2PZ 0.57774 40 3S 0.50231 41 3PX 0.20188 42 3PY 0.20061 43 3PZ 0.43060 44 4XX 0.01005 45 4YY 0.00173 46 4ZZ -0.02346 47 4XY 0.01195 48 4XZ 0.00384 49 4YZ 0.00534 50 6 H 1S 0.53343 51 2S 0.34384 52 7 C 1S 1.99186 53 2S 0.70786 54 2PX 0.74277 55 2PY 0.73833 56 2PZ 0.56639 57 3S 0.53291 58 3PX 0.18346 59 3PY 0.23508 60 3PZ 0.41582 61 4XX 0.00014 62 4YY 0.01411 63 4ZZ -0.02353 64 4XY 0.00951 65 4XZ 0.00646 66 4YZ 0.00195 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25607 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.361585 0.665112 -0.035830 0.435981 -0.047882 2 H 0.361585 0.614979 -0.050021 -0.008026 -0.047882 -0.005102 3 C 0.665112 -0.050021 4.934232 0.361438 -0.032211 0.005827 4 H -0.035830 -0.008026 0.361438 0.600692 0.005068 -0.000167 5 C 0.435981 -0.047882 -0.032211 0.005068 4.826546 0.361585 6 H -0.047882 -0.005102 0.005827 -0.000167 0.361585 0.614979 7 C -0.032211 0.005827 -0.039849 0.000278 0.665112 -0.050021 8 H 0.005068 -0.000167 0.000278 0.000013 -0.035830 -0.008025 9 C -0.035436 0.006482 0.371965 -0.051529 -0.027372 -0.000093 10 H -0.007369 -0.000178 -0.041263 0.002542 0.003809 0.000007 11 H 0.003142 -0.000148 -0.029602 -0.004162 0.000777 0.000009 12 C -0.027372 -0.000093 -0.028051 0.003777 -0.035436 0.006482 13 H 0.000777 0.000009 0.003799 -0.000140 0.003142 -0.000148 14 H 0.003809 0.000007 0.001472 0.000035 -0.007369 -0.000178 7 8 9 10 11 12 1 C -0.032211 0.005068 -0.035436 -0.007369 0.003142 -0.027372 2 H 0.005827 -0.000167 0.006482 -0.000178 -0.000148 -0.000093 3 C -0.039849 0.000278 0.371965 -0.041263 -0.029602 -0.028051 4 H 0.000278 0.000013 -0.051529 0.002542 -0.004162 0.003777 5 C 0.665112 -0.035830 -0.027372 0.003809 0.000777 -0.035436 6 H -0.050021 -0.008025 -0.000093 0.000007 0.000009 0.006482 7 C 4.934231 0.361438 -0.028050 0.001472 0.003799 0.371965 8 H 0.361438 0.600691 0.003777 0.000035 -0.000140 -0.051529 9 C -0.028050 0.003777 5.031065 0.359874 0.364904 0.372943 10 H 0.001472 0.000035 0.359874 0.606489 -0.037742 -0.036899 11 H 0.003799 -0.000140 0.364904 -0.037742 0.599607 -0.032908 12 C 0.371965 -0.051529 0.372943 -0.036899 -0.032908 5.031065 13 H -0.029602 -0.004162 -0.032908 -0.006978 -0.000081 0.364904 14 H -0.041263 0.002543 -0.036899 0.006698 -0.006978 0.359875 13 14 1 C 0.000777 0.003809 2 H 0.000009 0.000007 3 C 0.003799 0.001472 4 H -0.000140 0.000035 5 C 0.003142 -0.007369 6 H -0.000148 -0.000178 7 C -0.029602 -0.041263 8 H -0.004162 0.002543 9 C -0.032908 -0.036899 10 H -0.006978 0.006698 11 H -0.000081 -0.006978 12 C 0.364904 0.359875 13 H 0.599606 -0.037742 14 H -0.037742 0.606490 Mulliken charges: 1 1 C -0.115919 2 H 0.122729 3 C -0.123125 4 H 0.126011 5 C -0.115919 6 H 0.122730 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139525 12 C -0.298724 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 3 C 0.002886 5 C 0.006810 7 C 0.002886 9 C -0.009696 12 C -0.009697 Electronic spatial extent (au): = 508.2421 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= -34.2387 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= -0.0001 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= -0.0001 XXXZ= 0.0002 YYYX= 0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609457237D+02 E-N=-9.769113342966D+02 KE= 2.310703020277D+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 -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 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 1.264767 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408895 1.816892 38 V 0.482373 1.628605 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 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561526 48 V 0.648332 1.998516 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671702 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192684 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508578 2.637381 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007152 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703020277D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H8|MG5715|28-Jan -2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.2520759 647,0.7237439974,-0.1187746182|H,-2.2028302462,1.2211270749,-0.2973765 894|C,-0.1056497398,1.423448156,-0.0927762644|H,-0.1078280247,2.501998 5474,-0.2349842023|C,-1.2518887251,-0.7241289788,0.1185838584|H,-2.202 5341859,-1.2217886425,0.2969944416|C,-0.1052523017,-1.4234974234,0.092 8231397|H,-0.1071426756,-2.5020470894,0.2350399034|C,1.2033476591,0.73 62997744,0.2254364837|H,1.36903049,0.7886635313,1.3153210773|H,2.04515 95948,1.2680225363,-0.2335324639|C,1.203607527,-0.735965328,-0.2251264 604|H,2.0454845618,-1.2674435555,0.2340062874|H,1.369520031,-0.7882746 001,-1.3149785928||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119| RMSD=2.593e-009|RMSF=7.580e-006|Dipole=0.1485154,0.0000229,0.0000165|Q uadrupole=1.1522422,0.8934752,-2.0457174,0.0000737,0.0003757,-0.357337 5|PG=C01 [X(C6H8)]||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 4 minutes 41.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 11:50:42 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\cyclohexadiene_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2520759647,0.7237439974,-0.1187746182 H,0,-2.2028302462,1.2211270749,-0.2973765894 C,0,-0.1056497398,1.423448156,-0.0927762644 H,0,-0.1078280247,2.5019985474,-0.2349842023 C,0,-1.2518887251,-0.7241289788,0.1185838584 H,0,-2.2025341859,-1.2217886425,0.2969944416 C,0,-0.1052523017,-1.4234974234,0.0928231397 H,0,-0.1071426756,-2.5020470894,0.2350399034 C,0,1.2033476591,0.7362997744,0.2254364837 H,0,1.36903049,0.7886635313,1.3153210773 H,0,2.0451595948,1.2680225363,-0.2335324639 C,0,1.203607527,-0.735965328,-0.2251264604 H,0,2.0454845618,-1.2674435555,0.2340062874 H,0,1.369520031,-0.7882746001,-1.3149785928 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4672 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0879 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3433 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.7261 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7151 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.8079 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 120.405 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.5486 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.7151 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7261 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(5,7,12) 120.4049 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 118.6677 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 108.4324 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 110.8645 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 111.9047 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9696 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5318 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.945 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(7,12,13) 110.8646 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 108.4323 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.9452 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5315 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.9171 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 176.8888 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -177.9056 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) -1.934 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -11.4925 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 167.3558 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 167.3555 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -13.7962 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,10) -90.8346 calculate D2E/DX2 analytically ! ! D10 D(1,3,9,11) 153.228 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,12) 30.0856 calculate D2E/DX2 analytically ! ! D12 D(4,3,9,10) 85.2222 calculate D2E/DX2 analytically ! ! D13 D(4,3,9,11) -30.7152 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,12) -153.8576 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) -177.9062 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,12) -1.9343 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.9169 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) 176.8888 calculate D2E/DX2 analytically ! ! D19 D(5,7,12,9) 30.0859 calculate D2E/DX2 analytically ! ! D20 D(5,7,12,13) 153.2286 calculate D2E/DX2 analytically ! ! D21 D(5,7,12,14) -90.8339 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,9) -153.857 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) -30.7143 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) 85.2232 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,7) -42.2171 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) -165.8785 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) 78.0634 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,7) 78.0636 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -45.5978 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -161.656 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,7) -165.8782 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 70.4604 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -45.5977 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 -1.252076 0.723744 -0.118775 2 1 0 -2.202830 1.221127 -0.297377 3 6 0 -0.105650 1.423448 -0.092776 4 1 0 -0.107828 2.501999 -0.234984 5 6 0 -1.251889 -0.724129 0.118584 6 1 0 -2.202534 -1.221789 0.296994 7 6 0 -0.105252 -1.423497 0.092823 8 1 0 -0.107143 -2.502047 0.235040 9 6 0 1.203348 0.736300 0.225436 10 1 0 1.369030 0.788664 1.315321 11 1 0 2.045160 1.268023 -0.233532 12 6 0 1.203608 -0.735965 -0.225126 13 1 0 2.045485 -1.267444 0.234006 14 1 0 1.369520 -0.788275 -1.314979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.343337 2.116828 0.000000 4 H 2.117781 2.456330 1.087887 0.000000 5 C 1.467200 2.204843 2.443486 3.441189 0.000000 6 H 2.204843 2.514183 3.397959 4.305506 1.087760 7 C 2.443486 3.397959 2.852989 3.939160 1.343337 8 H 3.441189 4.305508 3.939160 5.026072 2.117781 9 C 2.479464 3.480006 1.512252 2.246967 2.858751 10 H 2.988485 3.942843 2.135503 2.742275 3.254219 11 H 3.343826 4.248728 2.161007 2.481543 3.868227 12 C 2.858749 3.929281 2.528782 3.493475 2.479463 13 H 3.868228 4.952124 3.460501 4.366395 3.343828 14 H 3.254208 4.223138 2.926025 3.764949 2.988478 6 7 8 9 10 6 H 0.000000 7 C 2.116829 0.000000 8 H 2.456332 1.087887 0.000000 9 C 3.929283 2.528783 3.493475 0.000000 10 H 4.223148 2.926033 3.764953 1.103649 0.000000 11 H 4.952123 3.460500 4.366393 1.096371 1.756668 12 C 3.480005 1.512252 2.246968 1.539666 2.173669 13 H 4.248731 2.161008 2.481542 2.173535 2.419588 14 H 3.942837 2.135502 2.742281 2.173665 3.066792 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.578213 1.096371 0.000000 14 H 2.419581 1.103649 1.756669 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 1.260180 -0.726192 -0.104182 2 1 0 2.210868 -1.227204 -0.272704 3 6 0 0.113633 -1.425046 -0.064319 4 1 0 0.115644 -2.506224 -0.184934 5 6 0 1.260212 0.726137 0.104180 6 1 0 2.210923 1.227107 0.272705 7 6 0 0.113696 1.425041 0.064322 8 1 0 0.115753 2.506219 0.184946 9 6 0 -1.195281 -0.731455 0.239954 10 1 0 -1.361083 -0.761990 1.330650 11 1 0 -2.037136 -1.272108 -0.208380 12 6 0 -1.195247 0.731507 -0.239955 13 1 0 -2.037082 1.272199 0.208372 14 1 0 -1.361041 0.762043 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411559 2.6739994 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381394377453 -1.372303859912 -0.196875910651 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 2.381394377453 -1.372303859912 -0.196875910651 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 2.381394377453 -1.372303859912 -0.196875910651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381394377453 -1.372303859912 -0.196875910651 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.177935614692 -2.319080409221 -0.515336738859 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 4.177935614692 -2.319080409221 -0.515336738859 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 0.214735394838 -2.692946459724 -0.121545901011 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 0.214735394838 -2.692946459724 -0.121545901011 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 0.214735394838 -2.692946459724 -0.121545901011 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 0.214735394838 -2.692946459724 -0.121545901011 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.218536084889 -4.736077569399 -0.349475186118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.218536084889 -4.736077569399 -0.349475186118 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.381455418960 1.372200697679 0.196872253990 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.381455418960 1.372200697679 0.196872253990 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.381455418960 1.372200697679 0.196872253990 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.381455418960 1.372200697679 0.196872253990 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.178039018960 2.318895486340 0.515337023261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.178039018960 2.318895486340 0.515337023261 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.214853921867 2.692938086762 0.121550465334 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 0.214853921867 2.692938086762 0.121550465334 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 0.214853921867 2.692938086762 0.121550465334 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.214853921867 2.692938086762 0.121550465334 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.218741880646 4.736066881643 0.349497257404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.218741880646 4.736066881643 0.349497257404 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258753604817 -1.382249759098 0.453447622654 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -2.258753604817 -1.382249759098 0.453447622654 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -2.258753604817 -1.382249759098 0.453447622654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258753604817 -1.382249759098 0.453447622654 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.572074053537 -1.439952214263 2.514564993145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.572074053537 -1.439952214263 2.514564993145 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.849628775795 -2.403936064394 -0.393781117087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.849628775795 -2.403936064394 -0.393781117087 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.258690370325 1.382348446270 -0.453449047125 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 C12 Shell 34 SP 3 bf 89 - 92 -2.258690370325 1.382348446270 -0.453449047125 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 C12 Shell 35 SP 1 bf 93 - 96 -2.258690370325 1.382348446270 -0.453449047125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.258690370325 1.382348446270 -0.453449047125 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.849526294572 2.404107659237 0.393765468517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.849526294572 2.404107659237 0.393765468517 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.571994303140 1.440053318181 -2.514568599407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.571994303140 1.440053318181 -2.514568599407 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 218.5609457237 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 2\reactant\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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=0.12D-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. 18 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= 4.42D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 231 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 -- -0.01711 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 0.48784 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 1.25076 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 0.00112 -0.00184 0.11464 -0.10049 0.69266 2 2S -0.00011 -0.00020 0.00520 -0.00465 0.03442 3 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 4 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00257 -0.00297 -0.00823 7 3PX -0.00016 -0.00101 -0.00167 0.00201 0.00130 8 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 10 4XX 0.00000 -0.00005 -0.00124 0.00112 -0.00652 11 4YY 0.00001 0.00000 -0.00130 0.00112 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00125 0.00106 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 16 2 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 17 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 18 3 C 1S 0.02271 -0.02480 0.69846 -0.68797 -0.11410 19 2S 0.00084 -0.00113 0.03474 -0.03423 -0.00615 20 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 21 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 22 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 23 3S 0.00313 -0.00423 -0.01059 0.01063 0.00524 24 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 25 3PY 0.00130 -0.00170 -0.00189 0.00161 0.00154 26 3PZ 0.00036 -0.00042 -0.00039 0.00025 0.00013 27 4XX -0.00050 0.00047 -0.00644 0.00641 0.00087 28 4YY -0.00030 0.00034 -0.00652 0.00642 0.00094 29 4ZZ -0.00041 0.00031 -0.00671 0.00659 0.00096 30 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 31 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 32 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 33 4 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 34 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 35 5 C 1S 0.00112 0.00184 0.11283 0.10251 0.69257 36 2S -0.00011 0.00020 0.00512 0.00475 0.03442 37 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 38 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 39 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 40 3S 0.00037 -0.00226 0.00251 0.00301 -0.00822 41 3PX -0.00016 0.00101 -0.00163 -0.00204 0.00130 42 3PY 0.00034 0.00138 0.00028 0.00034 -0.00074 43 3PZ 0.00002 0.00014 -0.00022 -0.00018 0.00014 44 4XX 0.00000 0.00005 -0.00122 -0.00115 -0.00652 45 4YY 0.00001 0.00000 -0.00128 -0.00115 -0.00680 46 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 47 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 48 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 49 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 50 6 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 51 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 52 7 C 1S 0.02271 0.02480 0.68612 0.70028 -0.11409 53 2S 0.00084 0.00113 0.03413 0.03484 -0.00615 54 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 55 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 56 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 57 3S 0.00313 0.00423 -0.01040 -0.01082 0.00523 58 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 59 3PY -0.00130 -0.00170 0.00186 0.00164 -0.00154 60 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 61 4XX -0.00050 -0.00047 -0.00632 -0.00652 0.00087 62 4YY -0.00030 -0.00034 -0.00640 -0.00654 0.00094 63 4ZZ -0.00041 -0.00031 -0.00659 -0.00671 0.00096 64 4XY -0.00007 -0.00012 -0.00011 -0.00009 0.00001 65 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 66 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 67 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 68 2S 0.00037 0.00020 0.00094 0.00110 0.00008 69 9 C 1S 0.70184 -0.70173 -0.02302 0.02473 0.00257 70 2S 0.03531 -0.03571 -0.00138 0.00123 0.00008 71 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 72 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 73 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 74 3S -0.01091 0.01836 0.00283 -0.00300 -0.00067 75 3PX -0.00104 0.00116 0.00165 -0.00115 -0.00021 76 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 77 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 78 4XX -0.00643 0.00622 -0.00002 -0.00001 0.00004 79 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 80 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 81 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 82 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 83 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 84 10 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 85 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 86 11 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 87 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 88 12 C 1S 0.70163 0.70195 -0.02258 -0.02514 0.00257 89 2S 0.03530 0.03573 -0.00136 -0.00126 0.00008 90 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 91 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 92 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 93 3S -0.01090 -0.01837 0.00278 0.00305 -0.00067 94 3PX -0.00104 -0.00116 0.00163 0.00118 -0.00021 95 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 96 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 97 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 98 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 99 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 100 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 101 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 102 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 105 14 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69471 -0.09472 0.10588 -0.07316 0.07804 2 2S -0.03505 0.18077 -0.20689 0.14547 -0.15889 3 2PX 0.00018 -0.05350 -0.00091 -0.06342 0.00987 4 2PY -0.00030 0.02014 -0.03761 -0.08558 0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 6 3S 0.01718 0.11809 -0.15157 0.09250 -0.11541 7 3PX -0.00370 -0.00463 -0.00865 0.01138 -0.02713 8 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 9 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 10 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 11 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 12 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 13 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 14 4XZ -0.00001 -0.00140 0.00130 -0.00131 0.00073 15 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 16 2 H 1S 0.00029 0.03726 -0.06327 0.04175 -0.07658 17 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 18 3 C 1S 0.10185 -0.09271 0.01519 -0.12679 0.01449 19 2S 0.00550 0.17663 -0.02991 0.24689 -0.02807 20 2PX 0.00015 0.01119 -0.10978 0.02207 -0.16967 21 2PY 0.00014 0.05461 -0.01062 0.02039 -0.00571 22 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 23 3S -0.00799 0.11312 -0.02378 0.19779 -0.04087 24 3PX -0.00095 -0.00119 -0.01982 -0.00003 -0.04194 25 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00747 26 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 27 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 28 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 29 4ZZ -0.00087 -0.00972 0.00190 -0.01192 0.00209 30 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 31 4XZ -0.00003 -0.00183 -0.00154 -0.00233 -0.00231 32 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 33 4 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 34 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 35 5 C 1S 0.69481 -0.09472 0.10589 0.07315 -0.07804 36 2S 0.03505 0.18077 -0.20691 -0.14544 0.15889 37 2PX -0.00018 -0.05350 -0.00090 0.06342 -0.00987 38 2PY -0.00030 -0.02014 0.03760 -0.08559 0.09619 39 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 40 3S -0.01718 0.11809 -0.15158 -0.09248 0.11541 41 3PX 0.00370 -0.00463 -0.00865 -0.01138 0.02714 42 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 43 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 44 4XX -0.00624 0.00269 0.00132 -0.00646 0.00334 45 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 46 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 47 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 48 4XZ -0.00001 0.00140 -0.00130 -0.00131 0.00073 49 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 50 6 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 51 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 52 7 C 1S -0.10187 -0.09271 0.01520 0.12679 -0.01449 53 2S -0.00550 0.17663 -0.02994 -0.24688 0.02807 54 2PX -0.00015 0.01119 -0.10978 -0.02206 0.16967 55 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 56 2PZ -0.00001 -0.00629 -0.01061 0.00578 0.03167 57 3S 0.00799 0.11312 -0.02381 -0.19779 0.04087 58 3PX 0.00095 -0.00119 -0.01982 0.00003 0.04194 59 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 60 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 61 4XX 0.00065 0.00303 0.00195 -0.00255 -0.00213 62 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 63 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 64 4XY 0.00005 -0.00075 0.00968 0.00131 -0.00816 65 4XZ -0.00003 0.00183 0.00154 -0.00233 -0.00231 66 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 67 8 H 1S 0.00006 0.03672 -0.00651 -0.07585 0.00979 68 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 69 9 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 70 2S -0.00027 0.16567 0.21507 0.12106 0.20646 71 2PX 0.00004 0.03693 -0.02489 0.04252 -0.01910 72 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 73 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 74 3S 0.00313 0.13095 0.18365 0.10489 0.20506 75 3PX 0.00096 0.00843 -0.01144 0.00690 -0.00975 76 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 77 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 78 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 79 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 80 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 81 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 82 4XZ -0.00002 -0.00126 0.00145 -0.00135 0.00163 83 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 84 10 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 85 2S 0.00010 0.00153 0.01503 0.00566 0.03500 86 11 H 1S -0.00007 0.04002 0.07234 0.03992 0.09785 87 2S -0.00016 0.00579 0.01531 0.00891 0.03809 88 12 C 1S 0.00186 -0.08894 -0.11096 0.06273 0.10245 89 2S 0.00027 0.16567 0.21506 -0.12108 -0.20646 90 2PX -0.00004 0.03693 -0.02490 -0.04252 0.01910 91 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 92 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 93 3S -0.00313 0.13095 0.18363 -0.10491 -0.20506 94 3PX -0.00096 0.00843 -0.01144 -0.00690 0.00975 95 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 96 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 97 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 98 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 99 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 100 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 101 4XZ -0.00002 0.00126 -0.00145 -0.00135 0.00163 102 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 103 13 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 104 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 105 14 H 1S 0.00009 0.04333 0.06717 -0.03749 -0.09614 106 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 0.00560 -0.06298 0.02964 -0.00779 2 2S -0.11980 -0.01183 0.13234 -0.05836 0.01357 3 2PX -0.13459 -0.19484 0.08085 -0.10985 -0.15817 4 2PY -0.14376 0.10994 -0.06823 0.02102 -0.22252 5 2PZ -0.00803 0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 -0.01758 0.11924 -0.09696 0.01674 7 3PX -0.05081 -0.06871 0.05137 -0.02026 -0.06039 8 3PY -0.03556 0.03501 -0.02467 0.00015 -0.08067 9 3PZ -0.00030 0.00776 0.00009 0.03212 -0.01111 10 4XX 0.00362 -0.00226 0.00445 -0.00392 0.00124 11 4YY -0.00408 -0.00214 -0.00883 0.00341 -0.00362 12 4ZZ 0.00435 -0.00015 -0.00409 0.00326 -0.00103 13 4XY 0.00691 -0.00126 -0.00955 0.01039 0.00194 14 4XZ 0.00089 0.00036 -0.00405 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0.47833 1.51780 -0.76033 9 3PZ 0.14127 -0.05021 -0.03188 0.18300 -0.17172 10 4XX 0.43871 -0.12547 -0.52426 -0.62324 0.35852 11 4YY -0.17998 -0.18098 0.26214 0.51650 -0.48599 12 4ZZ -0.31661 0.24978 0.17406 0.05167 0.32931 13 4XY 0.20397 -0.44653 -0.15820 -0.51971 -0.64365 14 4XZ -0.11672 0.06723 0.11406 -0.02467 -0.09505 15 4YZ -0.03521 0.15388 0.02041 0.11120 -0.10126 16 2 H 1S -0.07209 -0.08628 0.15646 -0.02818 -0.29325 17 2S 0.27401 -0.03584 -0.10992 0.01451 -0.08908 18 3 C 1S 0.05540 -0.04868 0.01040 -0.00075 -0.04235 19 2S 0.03658 0.17423 0.02885 0.20469 0.07118 20 2PX -0.14508 0.26494 0.33604 0.40733 0.19731 21 2PY -0.19884 0.19957 0.07903 0.19571 0.08635 22 2PZ -0.01228 0.01304 -0.02647 -0.02101 -0.00514 23 3S -2.46997 1.09087 0.24733 0.62010 1.60217 24 3PX -0.07869 0.46492 1.06728 1.32641 -0.20356 25 3PY -0.93127 0.43688 0.04524 -0.01374 0.79286 26 3PZ -0.17283 0.04091 -0.09425 -0.26720 0.12217 27 4XX -0.20732 0.69293 -0.20750 0.12672 0.60749 28 4YY -0.20388 -0.41000 0.35476 0.05605 -0.49057 29 4ZZ 0.36962 -0.37157 -0.02402 -0.08759 -0.19476 30 4XY -0.02914 0.36435 0.71638 0.67277 -0.03184 31 4XZ 0.01007 0.02198 0.13996 0.04594 -0.16766 32 4YZ -0.12062 -0.02324 0.00454 -0.10219 -0.02277 33 4 H 1S 0.14758 0.19990 -0.17535 -0.03479 0.22476 34 2S -0.24601 -0.02000 0.08335 -0.02742 0.03529 35 5 C 1S 0.04302 0.02456 0.02477 0.00566 -0.06885 36 2S 0.17456 -0.14721 -0.12654 0.13323 0.12439 37 2PX 0.12399 0.37526 0.23976 -0.30253 -0.09641 38 2PY -0.13871 -0.31755 -0.01363 0.35998 -0.04083 39 2PZ 0.01317 -0.00275 0.03286 0.01329 -0.02555 40 3S -2.09033 -0.94230 -1.05511 -0.01379 2.08179 41 3PX 1.34355 0.45164 0.44032 -0.82543 -0.83758 42 3PY 0.04517 -0.18409 -0.47835 1.51783 -0.76029 43 3PZ 0.14127 0.05021 0.03187 0.18301 -0.17172 44 4XX -0.43869 -0.12542 -0.52426 0.62320 -0.35857 45 4YY 0.17995 -0.18103 0.26213 -0.51646 0.48604 46 4ZZ 0.31662 0.24977 0.17406 -0.05167 -0.32931 47 4XY 0.20402 0.44653 0.15825 -0.51976 -0.64360 48 4XZ -0.11672 -0.06722 -0.11406 -0.02468 -0.09505 49 4YZ 0.03522 0.15388 0.02042 -0.11120 0.10127 50 6 H 1S 0.07208 -0.08629 0.15646 0.02818 0.29325 51 2S -0.27401 -0.03583 -0.10992 -0.01451 0.08908 52 7 C 1S -0.05540 -0.04867 0.01040 0.00075 0.04235 53 2S -0.03658 0.17422 0.02885 -0.20469 -0.07118 54 2PX 0.14507 0.26493 0.33604 -0.40732 -0.19730 55 2PY -0.19885 -0.19958 -0.07905 0.19573 0.08636 56 2PZ -0.01228 -0.01304 0.02647 -0.02101 -0.00513 57 3S 2.47002 1.09080 0.24736 -0.62009 -1.60217 58 3PX 0.07865 0.46490 1.06728 -1.32640 0.20359 59 3PY -0.93129 -0.43687 -0.04530 -0.01368 0.79285 60 3PZ -0.17284 -0.04091 0.09425 -0.26720 0.12217 61 4XX 0.20735 0.69290 -0.20755 -0.12667 -0.60749 62 4YY 0.20386 -0.40998 0.35481 -0.05610 0.49057 63 4ZZ -0.36963 -0.37156 -0.02402 0.08759 0.19476 64 4XY -0.02914 -0.36441 -0.71635 0.67277 -0.03179 65 4XZ 0.01007 -0.02199 -0.13996 0.04594 -0.16765 66 4YZ 0.12063 -0.02325 0.00455 0.10218 0.02277 67 8 H 1S -0.14757 0.19991 -0.17535 0.03479 -0.22477 68 2S 0.24601 -0.02001 0.08335 0.02742 -0.03529 69 9 C 1S 0.02142 0.01296 -0.04021 -0.00247 0.04093 70 2S -0.13741 -0.05118 0.06130 0.00528 0.03379 71 2PX 0.10113 -0.07693 0.18149 0.12325 -0.11875 72 2PY -0.24723 0.08381 -0.09269 -0.14704 0.06041 73 2PZ 0.05278 0.02015 -0.04129 0.00252 0.03274 74 3S 0.26338 -0.13124 0.78768 0.30383 -1.33060 75 3PX 0.54943 -0.08246 0.40511 0.48229 -0.35062 76 3PY -0.71773 -0.08262 -0.28727 -0.69068 0.00570 77 3PZ 0.03618 -0.11134 -0.15987 0.06734 0.17217 78 4XX 0.56400 0.12124 0.18336 0.33502 0.04201 79 4YY -0.60425 -0.17987 -0.07471 -0.32338 -0.06793 80 4ZZ 0.13353 0.13025 -0.18106 -0.00177 0.12511 81 4XY -0.09435 0.18076 -0.34377 -0.14871 0.35469 82 4XZ -0.09998 0.11251 -0.20293 -0.08920 0.04021 83 4YZ 0.35711 -0.17956 0.05323 0.18034 -0.00546 84 10 H 1S -0.06626 -0.01483 0.01268 -0.03113 0.01736 85 2S 0.02651 0.05399 0.02064 -0.00313 0.02254 86 11 H 1S -0.10333 -0.08783 0.07748 -0.01833 -0.04307 87 2S -0.03958 0.02027 0.02455 0.00970 0.14330 88 12 C 1S -0.02142 0.01296 -0.04021 0.00247 -0.04093 89 2S 0.13741 -0.05118 0.06130 -0.00528 -0.03379 90 2PX -0.10114 -0.07693 0.18150 -0.12325 0.11875 91 2PY -0.24723 -0.08380 0.09268 -0.14703 0.06040 92 2PZ 0.05278 -0.02015 0.04129 0.00252 0.03274 93 3S -0.26340 -0.13123 0.78769 -0.30383 1.33060 94 3PX -0.54947 -0.08244 0.40511 -0.48232 0.35062 95 3PY -0.71771 0.08265 0.28724 -0.69066 0.00568 96 3PZ 0.03618 0.11133 0.15988 0.06733 0.17216 97 4XX -0.56401 0.12125 0.18338 -0.33503 -0.04199 98 4YY 0.60425 -0.17987 -0.07473 0.32339 0.06791 99 4ZZ -0.13352 0.13025 -0.18106 0.00177 -0.12511 100 4XY -0.09431 -0.18077 0.34376 -0.14868 0.35470 101 4XZ -0.10001 -0.11252 0.20294 -0.08920 0.04021 102 4YZ -0.35711 -0.17955 0.05321 -0.18034 0.00546 103 13 H 1S 0.10333 -0.08784 0.07748 0.01833 0.04307 104 2S 0.03958 0.02027 0.02455 -0.00970 -0.14329 105 14 H 1S 0.06626 -0.01483 0.01268 0.03113 -0.01736 106 2S -0.02651 0.05399 0.02063 0.00312 -0.02254 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 -0.27963 0.13919 0.17575 0.08569 0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44111 -1.43540 3 2PX -0.00396 0.10346 -0.15546 -0.14678 -0.11659 4 2PY 0.04557 0.14528 -0.06797 -0.10165 0.06252 5 2PZ 0.00596 0.00226 0.00575 0.00666 0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77982 -1.70168 7 3PX 0.03368 0.00591 0.25716 0.25136 0.31455 8 3PY -0.02298 -0.16194 0.04600 0.03368 -0.16260 9 3PZ -0.00461 -0.00351 -0.04075 -0.03648 -0.05839 10 4XX -1.12497 0.42554 0.75035 0.44644 1.00282 11 4YY -0.99224 0.60425 0.59778 0.35786 1.16253 12 4ZZ -1.08017 0.55318 0.67230 0.29699 0.90420 13 4XY 0.00402 -0.05636 0.08099 0.12157 0.10933 14 4XZ 0.00990 -0.00127 -0.00351 -0.01644 0.01258 15 4YZ 0.02032 0.02239 -0.02345 -0.01155 0.02996 16 2 H 1S 0.12890 -0.05295 -0.06415 -0.03156 -0.06773 17 2S -0.24046 0.07153 0.06757 0.04231 0.14236 18 3 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04992 19 2S 1.08276 -1.85280 0.85752 1.52954 0.18191 20 2PX 0.09429 -0.00880 -0.16063 -0.03695 -0.17079 21 2PY 0.06784 0.04938 -0.06607 -0.14315 -0.07328 22 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 23 3S 0.22230 -0.87025 0.68220 1.81964 0.47884 24 3PX -0.00211 -0.00410 0.24112 -0.06699 0.25750 25 3PY -0.02901 -0.03267 0.14487 0.44801 0.17132 26 3PZ 0.01189 -0.00614 0.02046 0.08175 -0.02370 27 4XX -0.52891 1.15413 -0.59310 -1.26208 -0.25500 28 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19079 29 4ZZ -0.59618 1.15499 -0.55077 -1.00192 -0.15759 30 4XY 0.04327 0.03134 -0.15124 -0.00858 -0.14817 31 4XZ -0.00964 -0.00203 -0.02212 0.02881 -0.01503 32 4YZ 0.00280 0.00713 0.03446 -0.01930 -0.00297 33 4 H 1S 0.07922 -0.12058 0.07728 0.08244 0.02682 34 2S -0.12292 0.22120 -0.09179 -0.12081 -0.00691 35 5 C 1S -0.27963 -0.13919 0.17575 0.08568 -0.24333 36 2S 1.84344 0.90976 -0.92898 -0.44105 1.43542 37 2PX -0.00396 -0.10345 -0.15546 -0.14677 0.11660 38 2PY -0.04557 0.14529 0.06797 0.10166 0.06251 39 2PZ -0.00596 0.00226 -0.00575 -0.00666 0.03071 40 3S 0.62374 0.40993 -0.88282 -0.77976 1.70171 41 3PX 0.03368 -0.00592 0.25715 0.25135 -0.31457 42 3PY 0.02298 -0.16194 -0.04601 -0.03370 -0.16259 43 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 44 4XX -1.12497 -0.42554 0.75035 0.44639 -1.00283 45 4YY -0.99224 -0.60424 0.59779 0.35783 -1.16255 46 4ZZ -1.08017 -0.55318 0.67230 0.29695 -0.90421 47 4XY -0.00402 -0.05637 -0.08100 -0.12157 0.10932 48 4XZ -0.00990 -0.00127 0.00351 0.01644 0.01258 49 4YZ 0.02032 -0.02239 -0.02345 -0.01156 -0.02996 50 6 H 1S 0.12890 0.05295 -0.06415 -0.03156 0.06773 51 2S -0.24046 -0.07153 0.06757 0.04230 -0.14236 52 7 C 1S -0.15423 -0.29764 -0.15022 -0.26763 0.04993 53 2S 1.08276 1.85281 0.85750 1.52954 -0.18198 54 2PX 0.09429 0.00880 -0.16063 -0.03694 0.17079 55 2PY -0.06785 0.04938 0.06608 0.14314 -0.07329 56 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 57 3S 0.22230 0.87026 0.68219 1.81963 -0.47892 58 3PX -0.00211 0.00410 0.24111 -0.06701 -0.25749 59 3PY 0.02901 -0.03267 -0.14487 -0.44801 0.17135 60 3PZ -0.01189 -0.00615 -0.02046 -0.08175 -0.02369 61 4XX -0.52891 -1.15413 -0.59308 -1.26207 0.25504 62 4YY -0.60130 -1.15796 -0.61156 -1.03246 0.19084 63 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 0.15763 64 4XY -0.04328 0.03134 0.15123 0.00858 -0.14818 65 4XZ 0.00964 -0.00203 0.02212 -0.02881 -0.01503 66 4YZ 0.00280 -0.00713 0.03446 -0.01930 0.00297 67 8 H 1S 0.07922 0.12058 0.07728 0.08244 -0.02683 68 2S -0.12292 -0.22120 -0.09178 -0.12081 0.00691 69 9 C 1S -0.09182 0.10198 -0.27309 0.21537 -0.24995 70 2S 0.56275 -0.45018 1.48977 -1.14849 1.36347 71 2PX 0.04827 -0.04791 -0.01424 0.08877 -0.02109 72 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 73 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 74 3S 0.30116 -0.59237 1.05837 -1.36806 1.65955 75 3PX -0.09426 0.02885 -0.00747 -0.27253 -0.00208 76 3PY -0.08626 -0.16052 -0.09274 0.05035 0.12195 77 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 78 4XX -0.31970 0.24234 -1.00338 0.93024 -0.91211 79 4YY -0.31004 0.37256 -0.91112 0.77928 -1.07320 80 4ZZ -0.35849 0.38353 -1.05724 0.78600 -0.94062 81 4XY -0.04584 0.07325 -0.03003 -0.10514 0.00160 82 4XZ -0.01899 0.03493 -0.02542 -0.04737 -0.00440 83 4YZ -0.00736 -0.03446 -0.03374 0.07517 0.06835 84 10 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 85 2S -0.09994 0.17780 -0.32740 0.21301 -0.29341 86 11 H 1S 0.02288 -0.02419 0.08231 -0.04594 0.02847 87 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 88 12 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 89 2S 0.56275 0.45020 1.48976 -1.14854 -1.36343 90 2PX 0.04827 0.04792 -0.01424 0.08877 0.02108 91 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 92 2PZ 0.00275 0.02216 0.01154 0.00910 0.02084 93 3S 0.30115 0.59238 1.05837 -1.36813 -1.65949 94 3PX -0.09426 -0.02886 -0.00747 -0.27254 0.00209 95 3PY 0.08627 -0.16052 0.09274 -0.05033 0.12195 96 3PZ 0.07184 -0.04363 -0.03896 0.06535 -0.01082 97 4XX -0.31970 -0.24234 -1.00337 0.93029 0.91207 98 4YY -0.31004 -0.37258 -0.91112 0.77931 1.07317 99 4ZZ -0.35848 -0.38354 -1.05723 0.78604 0.94059 100 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 101 4XZ 0.01899 0.03494 0.02542 0.04737 -0.00440 102 4YZ -0.00737 0.03446 -0.03374 0.07517 -0.06835 103 13 H 1S 0.02288 0.02419 0.08231 -0.04595 -0.02847 104 2S -0.15973 -0.08200 -0.26727 0.14749 0.26725 105 14 H 1S 0.06571 0.01927 0.09783 0.00334 -0.02178 106 2S -0.09994 -0.17781 -0.32740 0.21302 0.29340 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 2 2S -1.09517 3 2PX -0.15666 4 2PY 0.02337 5 2PZ 0.01228 6 3S -2.08012 7 3PX 0.55751 8 3PY -0.36125 9 3PZ -0.08320 10 4XX 0.86513 11 4YY 1.01231 12 4ZZ 0.71546 13 4XY 0.14876 14 4XZ 0.00524 15 4YZ 0.04613 16 2 H 1S -0.06611 17 2S 0.04924 18 3 C 1S -0.16089 19 2S 0.92108 20 2PX -0.09238 21 2PY -0.11559 22 2PZ -0.00896 23 3S 1.89205 24 3PX -0.06216 25 3PY 0.49221 26 3PZ 0.07187 27 4XX -0.91520 28 4YY -0.65584 29 4ZZ -0.57211 30 4XY -0.01870 31 4XZ 0.06603 32 4YZ 0.00214 33 4 H 1S 0.03558 34 2S -0.08995 35 5 C 1S -0.20181 36 2S 1.09517 37 2PX 0.15666 38 2PY 0.02336 39 2PZ 0.01228 40 3S 2.08012 41 3PX -0.55753 42 3PY -0.36123 43 3PZ -0.08319 44 4XX 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0.06229 -0.00265 -0.00250 0.00708 0.00000 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00158 0.00071 0.21525 104 2S 0.00035 0.00015 0.11367 0.15703 105 14 H 1S 0.00037 0.00002 -0.00046 -0.00741 0.21337 106 2S 0.00012 0.00001 -0.00766 -0.02222 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20062 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 H 1S 0.53343 17 2S 0.34384 18 3 C 1S 1.99186 19 2S 0.70786 20 2PX 0.74277 21 2PY 0.73833 22 2PZ 0.56638 23 3S 0.53291 24 3PX 0.18346 25 3PY 0.23508 26 3PZ 0.41582 27 4XX 0.00014 28 4YY 0.01411 29 4ZZ -0.02353 30 4XY 0.00951 31 4XZ 0.00646 32 4YZ 0.00195 33 4 H 1S 0.53225 34 2S 0.34174 35 5 C 1S 1.99184 36 2S 0.70864 37 2PX 0.75978 38 2PY 0.73306 39 2PZ 0.57774 40 3S 0.50231 41 3PX 0.20188 42 3PY 0.20061 43 3PZ 0.43060 44 4XX 0.01005 45 4YY 0.00173 46 4ZZ -0.02346 47 4XY 0.01195 48 4XZ 0.00384 49 4YZ 0.00534 50 6 H 1S 0.53343 51 2S 0.34384 52 7 C 1S 1.99186 53 2S 0.70786 54 2PX 0.74277 55 2PY 0.73833 56 2PZ 0.56639 57 3S 0.53291 58 3PX 0.18346 59 3PY 0.23508 60 3PZ 0.41582 61 4XX 0.00014 62 4YY 0.01411 63 4ZZ -0.02353 64 4XY 0.00951 65 4XZ 0.00646 66 4YZ 0.00195 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25607 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.361585 0.665112 -0.035830 0.435981 -0.047882 2 H 0.361585 0.614979 -0.050021 -0.008026 -0.047882 -0.005102 3 C 0.665112 -0.050021 4.934232 0.361438 -0.032211 0.005827 4 H -0.035830 -0.008026 0.361438 0.600692 0.005068 -0.000167 5 C 0.435981 -0.047882 -0.032211 0.005068 4.826546 0.361585 6 H -0.047882 -0.005102 0.005827 -0.000167 0.361585 0.614979 7 C -0.032211 0.005827 -0.039849 0.000278 0.665112 -0.050021 8 H 0.005068 -0.000167 0.000278 0.000013 -0.035830 -0.008025 9 C -0.035436 0.006482 0.371965 -0.051529 -0.027372 -0.000093 10 H -0.007369 -0.000178 -0.041263 0.002542 0.003809 0.000007 11 H 0.003142 -0.000148 -0.029602 -0.004162 0.000777 0.000009 12 C -0.027372 -0.000093 -0.028051 0.003777 -0.035436 0.006482 13 H 0.000777 0.000009 0.003799 -0.000140 0.003142 -0.000148 14 H 0.003809 0.000007 0.001472 0.000035 -0.007369 -0.000178 7 8 9 10 11 12 1 C -0.032211 0.005068 -0.035436 -0.007369 0.003142 -0.027372 2 H 0.005827 -0.000167 0.006482 -0.000178 -0.000148 -0.000093 3 C -0.039849 0.000278 0.371965 -0.041263 -0.029602 -0.028051 4 H 0.000278 0.000013 -0.051529 0.002542 -0.004162 0.003777 5 C 0.665112 -0.035830 -0.027372 0.003809 0.000777 -0.035436 6 H -0.050021 -0.008025 -0.000093 0.000007 0.000009 0.006482 7 C 4.934231 0.361438 -0.028050 0.001472 0.003799 0.371965 8 H 0.361438 0.600691 0.003777 0.000035 -0.000140 -0.051529 9 C -0.028050 0.003777 5.031066 0.359874 0.364904 0.372943 10 H 0.001472 0.000035 0.359874 0.606489 -0.037742 -0.036899 11 H 0.003799 -0.000140 0.364904 -0.037742 0.599607 -0.032908 12 C 0.371965 -0.051529 0.372943 -0.036899 -0.032908 5.031065 13 H -0.029602 -0.004162 -0.032908 -0.006978 -0.000081 0.364904 14 H -0.041263 0.002543 -0.036899 0.006698 -0.006978 0.359875 13 14 1 C 0.000777 0.003809 2 H 0.000009 0.000007 3 C 0.003799 0.001472 4 H -0.000140 0.000035 5 C 0.003142 -0.007369 6 H -0.000148 -0.000178 7 C -0.029602 -0.041263 8 H -0.004162 0.002543 9 C -0.032908 -0.036899 10 H -0.006978 0.006698 11 H -0.000081 -0.006978 12 C 0.364904 0.359875 13 H 0.599606 -0.037742 14 H -0.037742 0.606490 Mulliken charges: 1 1 C -0.115919 2 H 0.122729 3 C -0.123125 4 H 0.126011 5 C -0.115919 6 H 0.122730 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139525 12 C -0.298724 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 3 C 0.002886 5 C 0.006810 7 C 0.002886 9 C -0.009696 12 C -0.009697 APT charges: 1 1 C 0.000927 2 H 0.001357 3 C -0.029413 4 H -0.002467 5 C 0.000928 6 H 0.001357 7 C -0.029414 8 H -0.002467 9 C 0.103924 10 H -0.043327 11 H -0.031001 12 C 0.103924 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 3 C -0.031880 5 C 0.002284 7 C -0.031880 9 C 0.029596 12 C 0.029596 Electronic spatial extent (au): = 508.2421 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= -0.0001 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= -0.0001 XXXZ= 0.0002 YYYX= 0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609457237D+02 E-N=-9.769113329033D+02 KE= 2.310703016454D+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 -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 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 1.264766 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816892 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 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561526 48 V 0.648332 1.998516 49 V 0.661960 2.269029 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671702 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192684 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508578 2.637381 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007152 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703016454D+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 --- -12.5877 -7.8225 -4.9409 -0.0006 -0.0004 -0.0003 Low frequencies --- 189.1886 300.9961 480.9315 Diagonal vibrational polarizability: 0.9949460 1.1421439 3.9889884 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 -- 189.1886 300.9957 480.9315 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 0.02 -0.01 0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 1 0.04 -0.04 0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 3 6 0.02 -0.01 0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 4 1 0.06 -0.03 0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 5 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 6 1 0.04 0.04 -0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 7 6 0.02 0.01 -0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 8 1 0.06 0.03 -0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 9 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 10 1 -0.29 -0.28 -0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 11 1 0.07 0.00 -0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 6 -0.04 0.05 0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 13 1 0.07 0.00 0.41 0.07 0.00 0.29 0.09 0.00 -0.19 14 1 -0.29 0.28 0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3754 572.5835 674.7484 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 0.21 0.03 0.03 -0.05 0.04 -0.02 2 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 -0.03 -0.07 0.43 3 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 4 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 0.10 -0.05 0.45 5 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 6 1 0.04 0.08 -0.52 0.06 0.22 0.05 0.03 -0.07 0.43 7 6 -0.03 0.00 0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 8 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 9 6 0.01 0.02 -0.01 -0.19 0.06 0.03 -0.02 -0.04 -0.01 10 1 0.31 0.07 0.04 -0.18 0.07 0.03 0.19 -0.02 0.03 11 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 -0.13 -0.01 0.16 12 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 0.02 -0.04 -0.01 13 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 0.13 -0.01 0.16 14 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 -0.19 -0.02 0.03 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7740 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 2 1 -0.13 0.06 -0.23 -0.02 0.03 -0.26 -0.14 -0.04 -0.05 3 6 -0.02 -0.05 0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 4 1 0.07 -0.02 -0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 5 6 0.09 0.06 0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 6 1 0.13 0.06 -0.23 -0.02 -0.03 0.26 -0.14 0.04 0.05 7 6 0.02 -0.05 0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 8 1 -0.07 -0.02 -0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 9 6 -0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 10 1 0.22 0.42 -0.03 -0.10 0.00 0.01 -0.05 0.04 -0.10 11 1 -0.13 -0.16 0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 12 6 0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 13 1 0.13 -0.16 0.31 0.03 0.01 0.04 0.25 -0.29 0.30 14 1 -0.22 0.42 -0.03 -0.10 0.00 -0.01 -0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2285 971.2257 972.5732 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 -0.05 -0.04 0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 2 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 3 6 -0.08 0.14 0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 4 1 -0.23 0.15 0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 5 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 6 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 7 6 0.08 0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 8 1 0.23 0.15 0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 9 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 0.03 0.02 0.00 10 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 0.02 -0.08 -0.01 11 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 0.01 0.08 -0.05 12 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 13 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 14 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6116 1053.4392 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 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 3 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 4 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 5 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 6 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 7 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 8 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 9 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 10 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 13 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 14 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 16 17 18 A A A Frequencies -- 1078.0505 1182.5799 1201.1933 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 2 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 3 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 1 0.16 -0.05 0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 5 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 6 1 0.16 -0.34 0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 7 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 8 1 0.16 0.05 -0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 9 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 10 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 11 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 12 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 13 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 14 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4661 1280.9257 1369.8367 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.04 0.01 0.00 0.02 0.04 0.01 2 1 -0.21 -0.37 -0.05 0.13 0.19 0.00 -0.16 -0.30 -0.03 3 6 0.04 0.03 0.01 -0.03 0.02 0.03 0.05 0.01 -0.01 4 1 0.53 0.04 -0.08 -0.20 0.02 0.00 -0.33 0.00 0.04 5 6 0.02 -0.03 0.01 0.04 -0.01 0.00 -0.02 0.04 0.01 6 1 0.21 -0.37 -0.05 0.13 -0.19 0.00 0.16 -0.30 -0.03 7 6 -0.04 0.03 0.01 -0.03 -0.02 -0.03 -0.05 0.01 -0.01 8 1 -0.53 0.04 -0.08 -0.20 -0.02 0.00 0.33 0.00 0.04 9 6 0.00 0.02 0.00 0.01 -0.06 0.05 0.05 -0.07 0.00 10 1 0.05 -0.07 0.00 0.10 -0.37 0.06 -0.12 0.19 -0.02 11 1 -0.05 0.12 -0.02 -0.27 0.42 0.00 -0.23 0.39 -0.03 12 6 0.00 0.02 0.00 0.01 0.06 -0.05 -0.05 -0.07 0.00 13 1 0.05 0.12 -0.02 -0.27 -0.42 0.00 0.23 0.39 -0.03 14 1 -0.05 -0.07 0.00 0.10 0.37 -0.06 0.12 0.19 -0.02 22 23 24 A A A Frequencies -- 1379.4021 1418.5327 1456.0629 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 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 1 -0.06 -0.08 -0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 3 6 0.03 -0.03 0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 4 1 0.13 -0.02 -0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 5 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 6 1 -0.06 0.08 0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 7 6 0.03 0.03 -0.01 0.09 0.04 0.02 0.10 0.04 0.02 8 1 0.13 0.02 0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 9 6 -0.05 0.14 0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 10 1 0.26 -0.59 0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 11 1 0.12 -0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 6 -0.05 -0.14 -0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 13 1 0.12 0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 14 1 0.26 0.59 -0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0530 1510.5903 1659.4702 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 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 2 1 0.01 0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 4 1 -0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 5 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 6 1 -0.01 0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 8 1 0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 9 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 10 1 0.42 0.24 0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 11 1 0.16 0.10 -0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 12 6 0.04 -0.03 0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 13 1 -0.16 0.10 -0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 14 1 -0.42 0.24 0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.2951 2979.8665 2991.0237 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 -0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 10 1 -0.07 -0.01 -0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 11 1 -0.12 0.03 0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 12 6 0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 13 1 0.12 0.03 0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 14 1 0.07 -0.01 -0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3075.6353 3075.9596 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 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 0.04 -0.02 -0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 9 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 10 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 11 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 -0.02 -0.01 -0.01 12 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 13 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 0.02 -0.01 -0.01 14 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 2 1 0.35 -0.19 -0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 3 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 4 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 5 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 6 1 0.35 0.19 0.06 0.38 0.19 0.07 0.50 0.27 0.09 7 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 8 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 0.40 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03714 358.00146 674.92207 X 1.00000 -0.00013 0.00000 Y 0.00013 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 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (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 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 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 0.328043D-43 -43.484069 -100.125770 Total V=0 0.994787D+13 12.997730 29.928380 Vib (Bot) 0.110805D-55 -55.955441 -128.842165 Vib (Bot) 1 0.105820D+01 0.024568 0.056569 Vib (Bot) 2 0.631471D+00 -0.199647 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526358 1.211984 Vib (V=0) 1 0.167038D+01 0.222815 0.513050 Vib (V=0) 2 0.130545D+01 0.115761 0.266551 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 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007843 0.000016693 -0.000001012 2 1 -0.000001292 -0.000002030 0.000001832 3 6 -0.000016764 0.000000139 0.000000959 4 1 -0.000001306 -0.000000282 0.000003043 5 6 0.000007849 -0.000016658 0.000001109 6 1 -0.000001271 0.000001961 -0.000001843 7 6 -0.000016833 0.000000044 -0.000000746 8 1 -0.000001313 0.000000219 -0.000003245 9 6 0.000018527 -0.000010427 0.000007181 10 1 -0.000001452 0.000001885 -0.000004259 11 1 -0.000005581 -0.000000628 0.000001010 12 6 0.000018561 0.000010524 -0.000007254 13 1 -0.000005635 0.000000701 -0.000000977 14 1 -0.000001332 -0.000002142 0.000004203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018561 RMS 0.000007581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012491 RMS 0.000003249 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= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018732 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 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R4 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R5 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 A1 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A4 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A5 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A6 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A7 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A8 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A22 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91889 A23 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D2 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D3 -3.10504 0.00000 0.00000 -0.00001 -0.00001 -3.10504 D4 -0.03375 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D5 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D6 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D7 2.92090 0.00000 0.00000 0.00014 0.00014 2.92104 D8 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D9 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D10 2.67433 0.00000 0.00000 -0.00024 -0.00024 2.67410 D11 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D12 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D13 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D14 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D15 -3.10505 0.00000 0.00000 0.00000 0.00000 -3.10504 D16 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D17 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D18 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D19 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D20 2.67434 0.00000 0.00000 -0.00025 -0.00025 2.67410 D21 -1.58535 0.00000 0.00000 -0.00031 -0.00031 -1.58566 D22 -2.68531 0.00000 0.00000 -0.00024 -0.00024 -2.68555 D23 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D24 1.48743 0.00000 0.00000 -0.00032 -0.00032 1.48711 D25 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D26 -2.89513 0.00000 0.00000 0.00039 0.00039 -2.89474 D27 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D28 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D29 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D30 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 D31 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D32 1.22977 0.00000 0.00000 0.00043 0.00043 1.23019 D33 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.705247D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4672 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0879 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5123 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7261 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5487 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7151 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.8079 -DE/DX = 0.0 ! ! A5 A(1,3,9) 120.405 -DE/DX = 0.0 ! ! A6 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.5486 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7151 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(5,7,12) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,7,12) 118.6677 -DE/DX = 0.0 ! ! A13 A(3,9,10) 108.4324 -DE/DX = 0.0 ! ! A14 A(3,9,11) 110.8645 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.9047 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9696 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5318 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.945 -DE/DX = 0.0 ! ! A19 A(7,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(7,12,13) 110.8646 -DE/DX = 0.0 ! ! A21 A(7,12,14) 108.4323 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9452 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5315 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.9171 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 176.8888 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -177.9056 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -1.934 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -11.4925 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 167.3558 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 167.3555 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -13.7962 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) -90.8346 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) 153.228 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) 30.0856 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) 85.2222 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) -30.7152 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) -153.8576 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) -177.9062 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) -1.9343 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.9169 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) 176.8888 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) 30.0859 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 153.2286 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -90.8339 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) -153.857 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -30.7143 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) 85.2232 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) -42.2171 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -165.8785 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 78.0634 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) 78.0636 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -45.5978 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -161.656 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) -165.8782 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 70.4604 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -45.5977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H8|MG5715|28-Jan -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.2520759647,0.7237439974,-0.1187 746182|H,-2.2028302462,1.2211270749,-0.2973765894|C,-0.1056497398,1.42 3448156,-0.0927762644|H,-0.1078280247,2.5019985474,-0.2349842023|C,-1. 2518887251,-0.7241289788,0.1185838584|H,-2.2025341859,-1.2217886425,0. 2969944416|C,-0.1052523017,-1.4234974234,0.0928231397|H,-0.1071426756, -2.5020470894,0.2350399034|C,1.2033476591,0.7362997744,0.2254364837|H, 1.36903049,0.7886635313,1.3153210773|H,2.0451595948,1.2680225363,-0.23 35324639|C,1.203607527,-0.735965328,-0.2251264604|H,2.0454845618,-1.26 74435555,0.2340062874|H,1.369520031,-0.7882746001,-1.3149785928||Versi 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