Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9596. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\cyclohexadiene o pt (displ) b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27121 0.72792 0.08046 H -2.23557 1.20818 0.2265 C -1.27121 -0.72793 -0.08046 H -2.23556 -1.2082 -0.2265 C -0.12092 -1.41899 -0.04881 H -0.0876 -2.4997 -0.15953 C -0.12094 1.41899 0.04881 H -0.08762 2.4997 0.15952 C 1.2021 0.74782 -0.18476 C 1.2021 -0.74781 0.18476 H 1.46181 0.86585 -1.2596 H 2.00158 1.26632 0.37924 H 1.46181 -0.86584 1.2596 H 2.0016 -1.2663 -0.37923 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) 1.4647 estimate D2E/DX2 ! ! R3 R(1,7) 1.3423 estimate D2E/DX2 ! ! R4 R(3,4) 1.0872 estimate D2E/DX2 ! ! R5 R(3,5) 1.3423 estimate D2E/DX2 ! ! R6 R(5,6) 1.0869 estimate D2E/DX2 ! ! R7 R(5,10) 1.5018 estimate D2E/DX2 ! ! R8 R(7,8) 1.0869 estimate D2E/DX2 ! ! R9 R(7,9) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.5406 estimate D2E/DX2 ! ! R11 R(9,11) 1.1121 estimate D2E/DX2 ! ! R12 R(9,12) 1.1073 estimate D2E/DX2 ! ! R13 R(10,13) 1.1121 estimate D2E/DX2 ! ! R14 R(10,14) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.9902 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.4031 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.6066 estimate D2E/DX2 ! ! A4 A(1,3,4) 116.9902 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.6066 estimate D2E/DX2 ! ! A6 A(4,3,5) 122.4031 estimate D2E/DX2 ! ! A7 A(3,5,6) 122.3979 estimate D2E/DX2 ! ! A8 A(3,5,10) 121.9053 estimate D2E/DX2 ! ! A9 A(6,5,10) 115.6715 estimate D2E/DX2 ! ! A10 A(1,7,8) 122.3979 estimate D2E/DX2 ! ! A11 A(1,7,9) 121.9053 estimate D2E/DX2 ! ! A12 A(8,7,9) 115.6715 estimate D2E/DX2 ! ! A13 A(7,9,10) 113.3635 estimate D2E/DX2 ! ! A14 A(7,9,11) 107.9767 estimate D2E/DX2 ! ! A15 A(7,9,12) 110.3394 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.5642 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4154 estimate D2E/DX2 ! ! A18 A(11,9,12) 105.9013 estimate D2E/DX2 ! ! A19 A(5,10,9) 113.3635 estimate D2E/DX2 ! ! A20 A(5,10,13) 107.9762 estimate D2E/DX2 ! ! A21 A(5,10,14) 110.3399 estimate D2E/DX2 ! ! A22 A(9,10,13) 109.5643 estimate D2E/DX2 ! ! A23 A(9,10,14) 109.4155 estimate D2E/DX2 ! ! A24 A(13,10,14) 105.9011 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 10.9466 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -169.1939 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -169.194 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 10.6655 estimate D2E/DX2 ! ! D5 D(2,1,7,8) -0.4951 estimate D2E/DX2 ! ! D6 D(2,1,7,9) -178.5854 estimate D2E/DX2 ! ! D7 D(3,1,7,8) 179.6533 estimate D2E/DX2 ! ! D8 D(3,1,7,9) 1.563 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 179.6538 estimate D2E/DX2 ! ! D10 D(1,3,5,10) 1.5631 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -0.4945 estimate D2E/DX2 ! ! D12 D(4,3,5,10) -178.5852 estimate D2E/DX2 ! ! D13 D(3,5,10,9) -23.4296 estimate D2E/DX2 ! ! D14 D(3,5,10,13) 98.1481 estimate D2E/DX2 ! ! D15 D(3,5,10,14) -146.5447 estimate D2E/DX2 ! ! D16 D(6,5,10,9) 158.359 estimate D2E/DX2 ! ! D17 D(6,5,10,13) -80.0633 estimate D2E/DX2 ! ! D18 D(6,5,10,14) 35.2439 estimate D2E/DX2 ! ! D19 D(1,7,9,10) -23.4296 estimate D2E/DX2 ! ! D20 D(1,7,9,11) 98.1484 estimate D2E/DX2 ! ! D21 D(1,7,9,12) -146.5442 estimate D2E/DX2 ! ! D22 D(8,7,9,10) 158.3594 estimate D2E/DX2 ! ! D23 D(8,7,9,11) -80.0626 estimate D2E/DX2 ! ! D24 D(8,7,9,12) 35.2448 estimate D2E/DX2 ! ! D25 D(7,9,10,5) 32.6683 estimate D2E/DX2 ! ! D26 D(7,9,10,13) -88.0158 estimate D2E/DX2 ! ! D27 D(7,9,10,14) 156.2908 estimate D2E/DX2 ! ! D28 D(11,9,10,5) -88.0164 estimate D2E/DX2 ! ! D29 D(11,9,10,13) 151.2995 estimate D2E/DX2 ! ! D30 D(11,9,10,14) 35.6061 estimate D2E/DX2 ! ! D31 D(12,9,10,5) 156.2901 estimate D2E/DX2 ! ! D32 D(12,9,10,13) 35.6061 estimate D2E/DX2 ! ! D33 D(12,9,10,14) -80.0873 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 -1.271213 0.727918 0.080455 2 1 0 -2.235566 1.208179 0.226504 3 6 0 -1.271206 -0.727929 -0.080455 4 1 0 -2.235556 -1.208199 -0.226502 5 6 0 -0.120922 -1.418994 -0.048812 6 1 0 -0.087596 -2.499699 -0.159526 7 6 0 -0.120935 1.418993 0.048811 8 1 0 -0.087619 2.499699 0.159518 9 6 0 1.202096 0.747821 -0.184759 10 6 0 1.202103 -0.747811 0.184759 11 1 0 1.461810 0.865850 -1.259601 12 1 0 2.001581 1.266319 0.379239 13 1 0 1.461807 -0.865838 1.259604 14 1 0 2.001600 -1.266300 -0.379228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087179 0.000000 3 C 1.464712 2.184657 0.000000 4 H 2.184658 2.458475 1.087180 0.000000 5 C 2.439080 3.383719 1.342284 2.132530 0.000000 6 H 3.446165 4.302459 2.132218 2.507228 1.086872 7 C 1.342284 2.132529 2.439079 3.383719 2.839666 8 H 2.132218 2.507227 3.446164 4.302459 3.924368 9 C 2.487567 3.492648 2.882003 3.955402 2.542429 10 C 2.882004 3.955402 2.487567 3.492648 1.501811 11 H 3.046997 3.999536 3.376373 4.363426 3.031759 12 H 3.330214 4.240298 3.859984 4.944036 3.449515 13 H 3.376366 4.363417 3.046988 3.999527 2.126726 14 H 3.859989 4.944040 3.330220 4.240306 2.153506 6 7 8 9 10 6 H 0.000000 7 C 3.924368 0.000000 8 H 5.009568 1.086872 0.000000 9 C 3.494328 1.501812 2.202491 0.000000 10 C 2.202491 2.542430 3.494330 1.540603 0.000000 11 H 3.864938 2.126732 2.661596 1.112056 2.181175 12 H 4.340256 2.153501 2.436034 1.107299 2.175708 13 H 2.661594 3.031756 3.864938 2.181176 1.112056 14 H 2.436038 3.449517 4.340257 2.175709 1.107297 11 12 13 14 11 H 0.000000 12 H 1.771306 0.000000 13 H 3.056982 2.369070 0.000000 14 H 2.369070 2.643753 1.771304 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 1.271216 -0.727913 0.080455 2 1 0 2.235570 -1.208171 0.226504 3 6 0 1.271203 0.727934 -0.080455 4 1 0 2.235552 1.208207 -0.226502 5 6 0 0.120917 1.418994 -0.048812 6 1 0 0.087587 2.499699 -0.159526 7 6 0 0.120940 -1.418993 0.048811 8 1 0 0.087628 -2.499699 0.159518 9 6 0 -1.202093 -0.747825 -0.184759 10 6 0 -1.202106 0.747807 0.184759 11 1 0 -1.461807 -0.865855 -1.259601 12 1 0 -2.001576 -1.266326 0.379239 13 1 0 -1.461810 0.865833 1.259604 14 1 0 -2.001605 1.266293 -0.379228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833645 5.0088376 2.6464180 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.402249338578 -1.375557056921 0.152037830125 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 2.402249338578 -1.375557056921 0.152037830125 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 2.402249338578 -1.375557056921 0.152037830125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.402249338578 -1.375557056921 0.152037830125 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.224615673156 -2.283112254817 0.428030442106 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 4.224615673156 -2.283112254817 0.428030442106 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.402226200465 1.375595064397 -0.152038001918 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 2.402226200465 1.375595064397 -0.152038001918 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 2.402226200465 1.375595064397 -0.152038001918 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.402226200465 1.375595064397 -0.152038001918 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.224580327477 2.283180398615 -0.428026834448 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 4.224580327477 2.283180398615 -0.428026834448 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 0.228499761321 2.681510824365 -0.092241397895 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 0.228499761321 2.681510824365 -0.092241397895 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 0.228499761321 2.681510824365 -0.092241397895 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 0.228499761321 2.681510824365 -0.092241397895 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.165515391799 4.723747077940 -0.301460536971 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 0.165515391799 4.723747077940 -0.301460536971 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.228543646094 -2.681507374202 0.092239336376 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 0.228543646094 -2.681507374202 0.092239336376 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 0.228543646094 -2.681507374202 0.092239336376 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.228543646094 -2.681507374202 0.092239336376 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.165592886676 -4.723745971139 0.301445247369 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 0.165592886676 -4.723745971139 0.301445247369 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.271627177912 -1.413185112093 -0.349143996482 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 -2.271627177912 -1.413185112093 -0.349143996482 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 -2.271627177912 -1.413185112093 -0.349143996482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.271627177912 -1.413185112093 -0.349143996482 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.271650586844 1.413149763421 0.349143824689 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 C10 Shell 30 SP 3 bf 85 - 88 -2.271650586844 1.413149763421 0.349143824689 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 C10 Shell 31 SP 1 bf 89 - 92 -2.271650586844 1.413149763421 0.349143824689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.271650586844 1.413149763421 0.349143824689 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.762414707355 -1.636229365718 -2.380301012606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.762414707355 -1.636229365718 -2.380301012606 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.782431345808 -2.393009774674 0.716657763013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.782431345808 -2.393009774674 0.716657763013 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.762420825872 1.636186701886 2.380306509991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.762420825872 1.636186701886 2.380306509991 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.782484490281 2.392946534108 -0.716637147819 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.782484490281 2.392946534108 -0.716637147819 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 218.3754229827 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=17066918. 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) = -233.417422341 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 -- -0.58446 -0.50004 -0.47833 -0.44085 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38388 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09755 0.13412 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21601 Alpha virt. eigenvalues -- 0.23696 0.26268 0.26644 0.34702 0.42522 Alpha virt. eigenvalues -- 0.48709 0.50161 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58820 0.60853 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65611 0.66084 0.71691 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85244 0.85691 0.86746 0.87675 Alpha virt. eigenvalues -- 0.90707 0.91015 0.93846 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04695 1.06102 1.07631 1.16826 1.23550 Alpha virt. eigenvalues -- 1.34782 1.36555 1.41143 1.49504 1.51541 Alpha virt. eigenvalues -- 1.58328 1.62067 1.72416 1.75264 1.85144 Alpha virt. eigenvalues -- 1.87239 1.87536 1.93261 1.96220 2.00911 Alpha virt. eigenvalues -- 2.04285 2.06394 2.16610 2.19668 2.21811 Alpha virt. eigenvalues -- 2.23965 2.33843 2.36178 2.39484 2.51284 Alpha virt. eigenvalues -- 2.54000 2.56758 2.61863 2.67866 2.69152 Alpha virt. eigenvalues -- 2.74929 2.96031 3.20044 4.09493 4.16570 Alpha virt. eigenvalues -- 4.17130 4.36371 4.39079 4.62030 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 0.00049 -0.00100 0.11746 0.10436 0.69196 2 2S -0.00012 -0.00018 0.00535 0.00481 0.03439 3 2PX 0.00011 0.00000 0.00024 0.00024 -0.00010 4 2PY -0.00001 -0.00004 0.00004 0.00019 -0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 6 3S 0.00038 0.00280 0.00228 0.00350 -0.00820 7 3PX -0.00013 -0.00131 -0.00158 -0.00237 0.00130 8 3PY -0.00035 0.00147 -0.00024 -0.00019 0.00070 9 3PZ 0.00001 -0.00014 -0.00018 -0.00017 0.00010 10 4XX 0.00000 -0.00005 -0.00128 -0.00116 -0.00650 11 4YY 0.00002 -0.00002 -0.00132 -0.00117 -0.00680 12 4ZZ -0.00010 -0.00005 -0.00128 -0.00111 -0.00676 13 4XY 0.00004 -0.00001 -0.00007 -0.00001 0.00007 14 4XZ 0.00001 -0.00002 0.00000 0.00001 0.00004 15 4YZ -0.00001 0.00001 0.00000 0.00001 0.00002 16 2 H 1S -0.00003 0.00007 -0.00006 -0.00001 -0.00032 17 2S 0.00011 0.00040 0.00053 0.00052 0.00115 18 3 C 1S 0.00049 0.00100 0.11756 -0.10424 0.69202 19 2S -0.00012 0.00018 0.00535 -0.00480 0.03440 20 2PX 0.00011 0.00000 0.00024 -0.00024 -0.00010 21 2PY 0.00001 -0.00004 -0.00004 0.00019 0.00007 22 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 23 3S 0.00038 -0.00280 0.00228 -0.00350 -0.00820 24 3PX -0.00013 0.00131 -0.00158 0.00237 0.00130 25 3PY 0.00035 0.00147 0.00024 -0.00019 -0.00070 26 3PZ -0.00001 -0.00014 0.00018 -0.00017 -0.00010 27 4XX 0.00000 0.00005 -0.00128 0.00116 -0.00650 28 4YY 0.00002 0.00002 -0.00133 0.00117 -0.00680 29 4ZZ -0.00010 0.00005 -0.00128 0.00111 -0.00676 30 4XY -0.00004 -0.00001 0.00007 -0.00001 -0.00007 31 4XZ -0.00001 -0.00002 0.00000 0.00001 -0.00004 32 4YZ -0.00001 -0.00001 0.00000 -0.00001 0.00002 33 4 H 1S -0.00003 -0.00007 -0.00006 0.00001 -0.00032 34 2S 0.00011 -0.00040 0.00053 -0.00052 0.00115 35 5 C 1S 0.01566 0.01660 0.69221 -0.69365 -0.11787 36 2S 0.00050 0.00063 0.03442 -0.03459 -0.00634 37 2PX 0.00015 0.00007 -0.00010 0.00013 -0.00021 38 2PY 0.00014 0.00001 -0.00009 0.00012 0.00021 39 2PZ 0.00000 -0.00003 0.00002 -0.00004 -0.00002 40 3S 0.00313 0.00515 -0.01021 0.01137 0.00525 41 3PX -0.00192 -0.00167 0.00010 -0.00006 0.00117 42 3PY -0.00123 -0.00216 0.00159 -0.00205 -0.00155 43 3PZ 0.00025 0.00037 -0.00029 0.00021 0.00010 44 4XX -0.00044 -0.00041 -0.00638 0.00645 0.00090 45 4YY -0.00023 -0.00027 -0.00648 0.00649 0.00098 46 4ZZ -0.00033 -0.00025 -0.00668 0.00664 0.00100 47 4XY -0.00008 -0.00011 -0.00012 0.00010 0.00002 48 4XZ 0.00002 0.00005 -0.00001 0.00003 0.00001 49 4YZ 0.00004 -0.00004 -0.00001 0.00002 0.00000 50 6 H 1S -0.00008 -0.00004 -0.00029 0.00029 0.00003 51 2S 0.00035 0.00029 0.00106 -0.00098 0.00009 52 7 C 1S 0.01567 -0.01660 0.69153 0.69432 -0.11786 53 2S 0.00050 -0.00063 0.03438 0.03462 -0.00634 54 2PX 0.00015 -0.00007 -0.00010 -0.00013 -0.00021 55 2PY -0.00014 0.00001 0.00009 0.00012 -0.00021 56 2PZ 0.00000 -0.00003 -0.00002 -0.00004 0.00002 57 3S 0.00313 -0.00515 -0.01020 -0.01138 0.00525 58 3PX -0.00192 0.00167 0.00010 0.00006 0.00117 59 3PY 0.00123 -0.00216 -0.00159 -0.00205 0.00155 60 3PZ -0.00025 0.00037 0.00029 0.00021 -0.00010 61 4XX -0.00044 0.00041 -0.00638 -0.00646 0.00090 62 4YY -0.00023 0.00027 -0.00648 -0.00649 0.00098 63 4ZZ -0.00033 0.00025 -0.00668 -0.00665 0.00100 64 4XY 0.00008 -0.00011 0.00012 0.00010 -0.00002 65 4XZ -0.00002 0.00005 0.00001 0.00003 -0.00001 66 4YZ 0.00004 0.00004 -0.00001 -0.00002 0.00000 67 8 H 1S -0.00008 0.00004 -0.00029 -0.00029 0.00003 68 2S 0.00035 -0.00029 0.00106 0.00098 0.00009 69 9 C 1S 0.70208 -0.70195 -0.01572 -0.01673 0.00214 70 2S 0.03526 -0.03578 -0.00100 -0.00093 0.00006 71 2PX 0.00006 -0.00004 -0.00020 -0.00012 -0.00004 72 2PY -0.00004 -0.00005 -0.00003 0.00012 0.00001 73 2PZ -0.00003 -0.00003 0.00000 -0.00012 0.00002 74 3S -0.01080 0.01910 0.00264 0.00366 -0.00062 75 3PX -0.00093 0.00150 0.00152 0.00156 -0.00027 76 3PY 0.00118 0.00224 -0.00009 -0.00016 -0.00001 77 3PZ 0.00016 0.00088 -0.00015 0.00072 -0.00013 78 4XX -0.00643 0.00621 -0.00009 -0.00008 0.00004 79 4YY -0.00663 0.00604 -0.00003 -0.00002 0.00002 80 4ZZ -0.00634 0.00613 0.00006 0.00012 -0.00004 81 4XY 0.00003 0.00001 0.00014 0.00012 -0.00004 82 4XZ -0.00002 0.00006 -0.00004 -0.00002 0.00002 83 4YZ -0.00009 -0.00002 0.00005 0.00002 -0.00002 84 10 C 1S 0.70177 0.70226 -0.01573 0.01672 0.00214 85 2S 0.03525 0.03579 -0.00100 0.00093 0.00006 86 2PX 0.00006 0.00004 -0.00020 0.00012 -0.00004 87 2PY 0.00004 -0.00005 0.00003 0.00012 -0.00001 88 2PZ 0.00003 -0.00003 0.00000 -0.00012 -0.00002 89 3S -0.01079 -0.01911 0.00264 -0.00366 -0.00062 90 3PX -0.00093 -0.00150 0.00152 -0.00156 -0.00027 91 3PY -0.00118 0.00224 0.00009 -0.00016 0.00001 92 3PZ -0.00016 0.00088 0.00015 0.00072 0.00013 93 4XX -0.00642 -0.00621 -0.00009 0.00008 0.00004 94 4YY -0.00663 -0.00604 -0.00003 0.00002 0.00002 95 4ZZ -0.00634 -0.00613 0.00006 -0.00012 -0.00004 96 4XY -0.00003 0.00001 -0.00014 0.00012 0.00004 97 4XZ 0.00002 0.00006 0.00004 -0.00002 -0.00002 98 4YZ -0.00009 0.00002 0.00005 -0.00002 -0.00002 99 11 H 1S -0.00007 -0.00025 -0.00020 -0.00011 0.00001 100 2S 0.00205 -0.00191 0.00016 0.00052 -0.00008 101 12 H 1S -0.00006 -0.00018 -0.00001 -0.00010 0.00002 102 2S 0.00177 -0.00206 0.00039 -0.00011 0.00007 103 13 H 1S -0.00007 0.00025 -0.00020 0.00011 0.00001 104 2S 0.00205 0.00191 0.00016 -0.00052 -0.00008 105 14 H 1S -0.00006 0.00018 -0.00001 0.00010 0.00002 106 2S 0.00177 0.00206 0.00039 0.00011 0.00007 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 0.69438 -0.09458 0.10667 0.07110 0.08167 2 2S 0.03508 0.18048 -0.20841 -0.14121 -0.16626 3 2PX -0.00019 -0.05321 -0.00147 0.06320 0.01276 4 2PY 0.00030 0.02130 -0.04046 0.08254 0.10010 5 2PZ -0.00003 -0.00607 0.00474 -0.00072 -0.01326 6 3S -0.01776 0.11776 -0.15105 -0.09256 -0.12215 7 3PX 0.00407 -0.00427 -0.01017 -0.01017 -0.02883 8 3PY -0.00310 0.00420 -0.00770 0.01913 0.02990 9 3PZ 0.00057 -0.00032 0.00006 -0.00161 -0.00663 10 4XX -0.00622 0.00286 0.00107 -0.00650 -0.00382 11 4YY -0.00607 0.00287 -0.00517 0.00716 0.00766 12 4ZZ -0.00650 -0.01027 0.01055 0.00639 0.00662 13 4XY 0.00016 0.00053 0.00090 -0.00511 0.00013 14 4XZ 0.00000 0.00116 -0.00116 -0.00108 -0.00079 15 4YZ -0.00006 -0.00143 0.00213 -0.00023 -0.00007 16 2 H 1S -0.00031 0.03718 -0.06378 -0.03934 -0.07810 17 2S 0.00038 0.00395 -0.01384 -0.00178 -0.02240 18 3 C 1S -0.69432 -0.09458 0.10665 -0.07114 -0.08167 19 2S -0.03508 0.18048 -0.20836 0.14128 0.16626 20 2PX 0.00019 -0.05321 -0.00149 -0.06320 -0.01276 21 2PY 0.00030 -0.02130 0.04049 0.08253 0.10010 22 2PZ -0.00003 0.00607 -0.00474 -0.00072 -0.01326 23 3S 0.01776 0.11776 -0.15102 0.09261 0.12215 24 3PX -0.00407 -0.00427 -0.01017 0.01017 0.02883 25 3PY -0.00310 -0.00420 0.00771 0.01913 0.02990 26 3PZ 0.00057 0.00032 -0.00006 -0.00161 -0.00663 27 4XX 0.00622 0.00286 0.00108 0.00650 0.00382 28 4YY 0.00607 0.00287 -0.00517 -0.00716 -0.00766 29 4ZZ 0.00650 -0.01027 0.01054 -0.00639 -0.00662 30 4XY 0.00016 -0.00053 -0.00090 -0.00511 0.00013 31 4XZ 0.00000 -0.00116 0.00116 -0.00108 -0.00079 32 4YZ 0.00006 -0.00143 0.00213 0.00023 0.00007 33 4 H 1S 0.00031 0.03718 -0.06377 0.03936 0.07810 34 2S -0.00038 0.00395 -0.01384 0.00178 0.02240 35 5 C 1S 0.10466 -0.09345 0.01370 -0.12703 -0.01629 36 2S 0.00569 0.17796 -0.02664 0.24752 0.03184 37 2PX 0.00014 0.00901 -0.11130 0.01551 0.17694 38 2PY -0.00015 -0.05393 0.01226 -0.01929 -0.00991 39 2PZ -0.00001 0.00480 0.00838 0.00446 -0.02485 40 3S -0.00857 0.11453 -0.02386 0.19632 0.04512 41 3PX -0.00106 -0.00190 -0.01987 -0.00160 0.04358 42 3PY 0.00328 -0.00372 0.00461 0.00224 -0.00773 43 3PZ -0.00016 0.00039 0.00141 0.00040 -0.00630 44 4XX -0.00067 0.00322 0.00218 0.00281 -0.00229 45 4YY -0.00078 0.00207 -0.00012 0.00072 0.00003 46 4ZZ -0.00089 -0.00995 0.00166 -0.01210 -0.00186 47 4XY -0.00005 -0.00092 0.00963 -0.00153 -0.00825 48 4XZ -0.00003 -0.00143 -0.00122 -0.00184 0.00178 49 4YZ -0.00001 -0.00130 -0.00062 -0.00177 0.00138 50 6 H 1S -0.00007 0.03729 -0.00380 0.07613 0.00677 51 2S -0.00029 0.00380 -0.00141 0.01651 0.00275 52 7 C 1S -0.10467 -0.09345 0.01374 0.12703 0.01629 53 2S -0.00569 0.17796 -0.02672 -0.24752 -0.03184 54 2PX -0.00014 0.00901 -0.11130 -0.01548 -0.17694 55 2PY -0.00015 0.05393 -0.01227 -0.01929 -0.00991 56 2PZ -0.00001 -0.00480 -0.00837 0.00447 -0.02485 57 3S 0.00857 0.11453 -0.02392 -0.19631 -0.04512 58 3PX 0.00106 -0.00190 -0.01987 0.00160 -0.04358 59 3PY 0.00328 0.00372 -0.00461 0.00224 -0.00773 60 3PZ -0.00016 -0.00039 -0.00141 0.00040 -0.00630 61 4XX 0.00067 0.00322 0.00218 -0.00281 0.00229 62 4YY 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0.00095 -0.00126 -0.00099 -0.00146 83 4YZ -0.00004 0.00087 0.00150 0.00243 -0.00407 84 10 C 1S -0.00158 -0.08891 -0.11038 -0.06492 0.09969 85 2S -0.00028 0.16585 0.21370 0.12517 -0.20104 86 2PX 0.00004 0.03812 -0.02304 0.04491 0.01753 87 2PY 0.00000 -0.01953 -0.03976 0.06590 -0.09942 88 2PZ 0.00002 -0.01078 -0.00825 -0.00042 -0.02962 89 3S 0.00343 0.13043 0.18392 0.10932 -0.19907 90 3PX 0.00111 0.00741 -0.01052 0.00691 0.01096 91 3PY -0.00059 -0.00398 -0.00529 0.01486 -0.03773 92 3PZ -0.00049 0.00117 -0.00155 0.00203 -0.01322 93 4XX -0.00009 0.00180 -0.00533 0.00610 0.00042 94 4YY -0.00005 0.00131 0.00352 -0.00675 0.01030 95 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00399 96 4XY -0.00001 0.00046 -0.00175 0.00408 0.00252 97 4XZ -0.00002 -0.00095 0.00126 -0.00099 -0.00146 98 4YZ 0.00004 0.00087 0.00149 -0.00243 0.00407 99 11 H 1S 0.00010 0.04226 0.06652 -0.03890 0.09245 100 2S -0.00014 0.00201 0.01521 -0.00591 0.03349 101 12 H 1S 0.00008 0.03979 0.07054 -0.04057 0.09370 102 2S 0.00012 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-0.52545 -0.62876 0.36378 11 4YY -0.13562 -0.13663 0.29275 0.50942 -0.49414 12 4ZZ -0.39232 0.27613 0.15105 0.06869 0.33066 13 4XY 0.16982 -0.45924 -0.09805 -0.50828 -0.63113 14 4XZ 0.11266 -0.08321 -0.08963 0.01948 0.07732 15 4YZ 0.01789 -0.14819 0.00401 -0.07898 0.07711 16 2 H 1S -0.09958 -0.06199 0.18079 -0.00715 -0.29052 17 2S 0.38766 -0.07422 -0.10632 -0.01240 -0.09937 18 3 C 1S 0.05506 0.02915 0.02168 0.00170 -0.06891 19 2S 0.25893 -0.14799 -0.12176 0.12393 0.12089 20 2PX 0.12383 0.40754 0.20007 -0.30920 -0.09487 21 2PY -0.12473 -0.32699 0.02923 0.35801 -0.04430 22 2PZ -0.01396 -0.00151 -0.02692 -0.01022 0.01968 23 3S -2.80545 -1.17313 -0.94706 0.19930 2.16141 24 3PX 1.68075 0.58114 0.38104 -0.92225 -0.91632 25 3PY 0.31013 -0.23177 -0.46185 1.51633 -0.72020 26 3PZ -0.16345 -0.06149 -0.01671 -0.13960 0.13618 27 4XX -0.48045 -0.20584 -0.52545 0.62878 -0.36376 28 4YY 0.13563 -0.13662 0.29275 -0.50943 0.49412 29 4ZZ 0.39232 0.27612 0.15105 -0.06869 -0.33066 30 4XY 0.16981 0.45924 0.09804 -0.50826 -0.63115 31 4XZ 0.11266 0.08321 0.08963 0.01948 0.07733 32 4YZ -0.01789 -0.14819 0.00401 0.07898 -0.07711 33 4 H 1S 0.09958 -0.06199 0.18079 0.00715 0.29051 34 2S -0.38766 -0.07421 -0.10632 0.01240 0.09936 35 5 C 1S -0.05984 -0.05417 0.01269 0.00389 0.04818 36 2S -0.07967 0.15247 0.01963 -0.19185 -0.07414 37 2PX 0.15936 0.29343 0.30357 -0.41229 -0.17710 38 2PY -0.20628 -0.20716 -0.06050 0.18931 0.08329 39 2PZ 0.00646 0.00995 -0.01991 0.01454 0.00177 40 3S 3.00320 1.35295 0.16002 -0.73254 -1.78487 41 3PX 0.05480 0.58142 1.00610 -1.43734 0.16991 42 3PY -1.22192 -0.56774 -0.00256 0.05645 0.85169 43 3PZ 0.16895 0.05268 -0.07943 0.22494 -0.09924 44 4XX 0.21568 0.68301 -0.29621 -0.13862 -0.62307 45 4YY 0.23363 -0.34928 0.40764 -0.04557 0.50562 46 4ZZ -0.39465 -0.41664 0.00539 0.09941 0.22901 47 4XY -0.03759 -0.42096 -0.68196 0.68652 -0.05444 48 4XZ 0.00400 0.05519 0.10103 -0.02794 0.13914 49 4YZ -0.10763 0.00882 -0.01541 -0.08052 -0.01791 50 6 H 1S -0.15187 0.16004 -0.21713 0.04079 -0.22389 51 2S 0.31244 0.03309 0.09606 0.00755 -0.03994 52 7 C 1S 0.05984 -0.05418 0.01269 -0.00389 -0.04818 53 2S 0.07967 0.15247 0.01963 0.19185 0.07414 54 2PX -0.15936 0.29343 0.30357 0.41228 0.17710 55 2PY -0.20628 0.20717 0.06051 0.18931 0.08329 56 2PZ 0.00646 -0.00995 0.01991 0.01454 0.00177 57 3S -3.00318 1.35298 0.16003 0.73254 1.78487 58 3PX -0.05477 0.58140 1.00611 1.43734 -0.16993 59 3PY -1.22191 0.56776 0.00258 0.05647 0.85168 60 3PZ 0.16894 -0.05268 0.07943 0.22494 -0.09923 61 4XX -0.21567 0.68300 -0.29622 0.13861 0.62307 62 4YY -0.23363 -0.34927 0.40766 0.04559 -0.50562 63 4ZZ 0.39465 -0.41665 0.00539 -0.09941 -0.22901 64 4XY -0.03758 0.42098 0.68195 0.68652 -0.05442 65 4XZ 0.00400 -0.05519 -0.10103 -0.02794 0.13914 66 4YZ 0.10762 0.00882 -0.01541 0.08052 0.01791 67 8 H 1S 0.15187 0.16004 -0.21713 -0.04079 0.22389 68 2S -0.31243 0.03310 0.09606 -0.00755 0.03994 69 9 C 1S 0.01123 0.01256 -0.04064 0.00200 0.04644 70 2S -0.19409 -0.01802 0.10952 0.00236 0.02303 71 2PX 0.11363 -0.07552 0.20458 0.12037 -0.13439 72 2PY -0.23120 0.09806 -0.09654 -0.14955 0.06513 73 2PZ -0.03780 -0.01891 0.03742 -0.00372 -0.02638 74 3S 0.75300 -0.15735 0.76867 0.22404 -1.45189 75 3PX 0.72045 -0.11433 0.38350 0.52930 -0.40319 76 3PY -0.60627 -0.11554 -0.26347 -0.77409 -0.05115 77 3PZ 0.04535 0.12846 0.08956 -0.06973 -0.15598 78 4XX 0.55997 0.09453 0.19139 0.36843 0.01788 79 4YY -0.60193 -0.15999 -0.08226 -0.36398 -0.06011 80 4ZZ 0.13245 0.12335 -0.19628 0.02658 0.16524 81 4XY -0.09347 0.16166 -0.33478 -0.12385 0.36791 82 4XZ 0.09059 -0.11269 0.17924 0.07474 -0.03773 83 4YZ -0.25734 0.15988 -0.04724 -0.14813 -0.00304 84 10 C 1S -0.01123 0.01256 -0.04064 -0.00200 -0.04644 85 2S 0.19409 -0.01803 0.10952 -0.00235 -0.02302 86 2PX -0.11363 -0.07552 0.20458 -0.12037 0.13439 87 2PY -0.23120 -0.09805 0.09655 -0.14955 0.06513 88 2PZ -0.03780 0.01891 -0.03742 -0.00372 -0.02638 89 3S -0.75300 -0.15732 0.76867 -0.22405 1.45189 90 3PX -0.72044 -0.11432 0.38350 -0.52929 0.40319 91 3PY -0.60628 0.11554 0.26347 -0.77410 -0.05114 92 3PZ 0.04534 -0.12846 -0.08956 -0.06973 -0.15597 93 4XX -0.55997 0.09454 0.19138 -0.36843 -0.01789 94 4YY 0.60192 -0.15999 -0.08225 0.36398 0.06012 95 4ZZ -0.13245 0.12335 -0.19628 -0.02658 -0.16524 96 4XY -0.09349 -0.16165 0.33478 -0.12387 0.36791 97 4XZ 0.09058 0.11269 -0.17924 0.07473 -0.03773 98 4YZ 0.25734 0.15988 -0.04724 0.14814 0.00304 99 11 H 1S -0.07825 -0.01101 0.00521 -0.03292 0.01152 100 2S 0.03987 0.05794 0.00895 0.00768 0.02600 101 12 H 1S -0.10641 -0.08065 0.07923 -0.01899 -0.03158 102 2S -0.03535 0.00370 0.01538 0.02217 0.12840 103 13 H 1S 0.07825 -0.01101 0.00521 0.03292 -0.01152 104 2S -0.03986 0.05794 0.00895 -0.00768 -0.02600 105 14 H 1S 0.10641 -0.08065 0.07923 0.01899 0.03158 106 2S 0.03535 0.00370 0.01538 -0.02217 -0.12840 101 102 103 104 105 V V V V V Eigenvalues -- 4.09493 4.16570 4.17130 4.36371 4.39079 1 1 C 1S -0.26886 -0.14337 0.19142 0.08647 0.24383 2 2S 1.78596 0.95058 -1.03600 -0.44281 -1.42764 3 2PX -0.01784 -0.10158 -0.15714 -0.15347 -0.11874 4 2PY 0.03941 -0.14692 -0.06953 -0.10594 0.06538 5 2PZ -0.00564 0.00247 -0.00428 -0.00537 -0.02453 6 3S 0.60025 0.35689 -0.90289 -0.74337 -1.74796 7 3PX 0.03714 0.03797 0.24607 0.23489 0.34945 8 3PY -0.01698 0.14289 0.04487 0.03079 -0.16192 9 3PZ 0.00815 0.00066 0.03341 0.02565 0.04597 10 4XX -1.07705 -0.45074 0.82014 0.45131 1.00440 11 4YY -0.95433 -0.63184 0.64976 0.35833 1.15942 12 4ZZ -1.03959 -0.56865 0.73395 0.30042 0.90413 13 4XY 0.00668 0.05384 0.07808 0.12359 0.10720 14 4XZ -0.00892 -0.00126 0.00380 0.01385 -0.00876 15 4YZ -0.01474 0.01805 0.01869 0.00940 -0.02277 16 2 H 1S 0.12416 0.05411 -0.07380 -0.03068 -0.07095 17 2S -0.23414 -0.08889 0.08401 0.04322 0.13598 18 3 C 1S -0.26886 0.14338 0.19142 0.08646 -0.24383 19 2S 1.78596 -0.95062 -1.03596 -0.44279 1.42764 20 2PX -0.01784 0.10157 -0.15715 -0.15347 0.11874 21 2PY -0.03941 -0.14692 0.06953 0.10594 0.06538 22 2PZ 0.00564 0.00247 0.00428 0.00537 -0.02453 23 3S 0.60025 -0.35693 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0.01990 0.05661 0.02450 44 4XX -0.56045 1.14347 -0.54860 -1.27938 0.26083 45 4YY -0.63416 1.14071 -0.56495 -1.03617 0.20626 46 4ZZ -0.62108 1.14575 -0.50521 -1.00088 0.17270 47 4XY -0.02984 -0.02960 0.16089 0.00758 -0.14299 48 4XZ -0.00874 -0.00426 -0.01757 0.02204 0.01271 49 4YZ -0.00425 -0.00611 -0.02705 0.01575 -0.00510 50 6 H 1S 0.08173 -0.12136 0.07267 0.07890 -0.02867 51 2S -0.14574 0.20300 -0.08890 -0.14041 0.00940 52 7 C 1S -0.16088 -0.29555 -0.13845 -0.26720 -0.05309 53 2S 1.13907 1.82639 0.78108 1.55316 0.20454 54 2PX 0.08436 0.01638 -0.17215 -0.03285 -0.17192 55 2PY 0.06925 -0.04816 -0.06424 -0.14179 -0.07192 56 2PZ -0.00122 0.00952 -0.00281 0.01214 -0.01318 57 3S 0.21849 0.92586 0.64621 1.75740 0.49670 58 3PX 0.00098 0.00708 0.23906 -0.07668 0.29168 59 3PY -0.06470 0.08794 0.13448 0.38679 0.17296 60 3PZ -0.01154 -0.00377 -0.01990 -0.05661 0.02450 61 4XX -0.56045 -1.14349 -0.54855 -1.27938 -0.26081 62 4YY -0.63416 -1.14073 -0.56491 -1.03617 -0.20625 63 4ZZ -0.62109 -1.14577 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0.02393 -0.06215 -0.05245 84 10 C 1S -0.10921 0.10172 -0.26802 0.21112 0.25157 85 2S 0.65507 -0.47932 1.46599 -1.14484 -1.35274 86 2PX 0.04870 -0.05336 -0.01454 0.09647 0.02201 87 2PY -0.00695 -0.06341 -0.02083 0.03426 -0.06111 88 2PZ -0.00102 0.02264 -0.00843 -0.00719 -0.01442 89 3S 0.37519 -0.49129 1.04336 -1.31505 -1.70456 90 3PX -0.07369 0.07361 -0.01542 -0.23969 -0.01034 91 3PY 0.07788 0.08861 0.10000 -0.06728 0.11131 92 3PZ -0.06355 -0.06806 0.02997 -0.05084 0.00411 93 4XX -0.37984 0.24185 -0.99024 0.92794 0.91067 94 4YY -0.36669 0.38543 -0.88887 0.76205 1.08006 95 4ZZ -0.42391 0.39040 -1.04284 0.77953 0.93635 96 4XY 0.04470 -0.08146 0.02233 0.11039 0.00121 97 4XZ -0.01354 0.02400 -0.01691 -0.03963 0.00470 98 4YZ 0.00638 0.02840 0.02393 -0.06215 0.05245 99 11 H 1S 0.06053 0.02622 0.09168 -0.00658 0.01737 100 2S -0.11491 -0.19257 -0.31349 0.20057 -0.29511 101 12 H 1S 0.02632 0.02694 0.07566 -0.03952 0.02451 102 2S -0.16206 -0.09952 -0.26459 0.15524 -0.27029 103 13 H 1S 0.06053 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96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00175 -0.00196 0.00000 -0.00001 0.00004 100 2S -0.00527 -0.00857 -0.00012 -0.00040 0.00071 101 12 H 1S -0.00253 -0.00007 0.00001 0.00005 -0.00001 102 2S -0.00982 -0.00021 0.00027 0.00015 -0.00022 103 13 H 1S 0.00077 0.05960 -0.00090 -0.00094 0.00662 104 2S 0.00069 0.06167 -0.00231 -0.00235 0.00642 105 14 H 1S 0.01347 0.01556 0.00141 -0.00052 -0.00037 106 2S 0.01389 0.01640 0.00220 -0.00056 -0.00097 96 97 98 99 100 96 4XY 0.00119 97 4XZ 0.00000 0.00094 98 4YZ 0.00000 0.00000 0.00066 99 11 H 1S 0.00000 0.00000 0.00007 0.21301 100 2S 0.00002 -0.00003 0.00027 0.11495 0.16680 101 12 H 1S 0.00004 0.00000 0.00001 -0.00043 -0.00758 102 2S 0.00019 0.00000 0.00004 -0.00719 -0.02267 103 13 H 1S 0.00002 0.00083 0.00021 0.00000 0.00046 104 2S 0.00000 0.00025 0.00006 0.00046 0.00548 105 14 H 1S 0.00207 0.00214 0.00099 -0.00003 -0.00153 106 2S 0.00046 0.00050 0.00022 -0.00122 -0.00631 101 102 103 104 105 101 12 H 1S 0.21418 102 2S 0.11420 0.15840 103 13 H 1S -0.00003 -0.00122 0.21301 104 2S -0.00154 -0.00631 0.11495 0.16680 105 14 H 1S 0.00000 0.00012 -0.00043 -0.00758 0.21418 106 2S 0.00012 0.00106 -0.00719 -0.02267 0.11420 106 106 2S 0.15840 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70838 3 2PX 0.76079 4 2PY 0.73433 5 2PZ 0.57778 6 3S 0.50172 7 3PX 0.19968 8 3PY 0.19937 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 0.53372 17 2S 0.34367 18 3 C 1S 1.99184 19 2S 0.70838 20 2PX 0.76079 21 2PY 0.73433 22 2PZ 0.57778 23 3S 0.50172 24 3PX 0.19968 25 3PY 0.19937 26 3PZ 0.43310 27 4XX 0.01116 28 4YY 0.00135 29 4ZZ -0.02373 30 4XY 0.01177 31 4XZ 0.00373 32 4YZ 0.00530 33 4 H 1S 0.53372 34 2S 0.34367 35 5 C 1S 1.99186 36 2S 0.70819 37 2PX 0.74659 38 2PY 0.73950 39 2PZ 0.56640 40 3S 0.52844 41 3PX 0.17775 42 3PY 0.23346 43 3PZ 0.41767 44 4XX 0.00061 45 4YY 0.01392 46 4ZZ -0.02388 47 4XY 0.00956 48 4XZ 0.00669 49 4YZ 0.00182 50 6 H 1S 0.53325 51 2S 0.34186 52 7 C 1S 1.99186 53 2S 0.70819 54 2PX 0.74659 55 2PY 0.73950 56 2PZ 0.56640 57 3S 0.52844 58 3PX 0.17775 59 3PY 0.23346 60 3PZ 0.41767 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 0.53325 68 2S 0.34186 69 9 C 1S 1.99209 70 2S 0.67957 71 2PX 0.70645 72 2PY 0.69337 73 2PZ 0.70841 74 3S 0.59896 75 3PX 0.30010 76 3PY 0.25673 77 3PZ 0.33748 78 4XX 0.00061 79 4YY -0.00258 80 4ZZ 0.00641 81 4XY 0.00980 82 4XZ 0.00712 83 4YZ 0.00530 84 10 C 1S 1.99209 85 2S 0.67957 86 2PX 0.70645 87 2PY 0.69337 88 2PZ 0.70841 89 3S 0.59896 90 3PX 0.30010 91 3PY 0.25673 92 3PZ 0.33748 93 4XX 0.00061 94 4YY -0.00258 95 4ZZ 0.00641 96 4XY 0.00980 97 4XZ 0.00712 98 4YZ 0.00530 99 11 H 1S 0.52383 100 2S 0.32857 101 12 H 1S 0.52697 102 2S 0.33317 103 13 H 1S 0.52383 104 2S 0.32857 105 14 H 1S 0.52697 106 2S 0.33317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825977 0.361992 0.429180 -0.049162 -0.031666 0.005227 2 H 0.361992 0.615753 -0.049162 -0.005757 0.006189 -0.000167 3 C 0.429180 -0.049162 4.825979 0.361992 0.670239 -0.035667 4 H -0.049162 -0.005757 0.361992 0.615753 -0.049845 -0.007566 5 C -0.031666 0.006189 0.670239 -0.049845 4.922837 0.361651 6 H 0.005227 -0.000167 -0.035667 -0.007566 0.361651 0.604642 7 C 0.670240 -0.049846 -0.031666 0.006189 -0.037675 0.000227 8 H -0.035667 -0.007566 0.005227 -0.000167 0.000227 0.000012 9 C -0.030648 0.006349 -0.028922 -0.000089 -0.028676 0.004288 10 C -0.028922 -0.000089 -0.030648 0.006349 0.372521 -0.055432 11 H -0.006254 -0.000180 0.003190 0.000013 0.001170 -0.000052 12 H 0.002300 -0.000145 0.000788 0.000009 0.003501 -0.000150 13 H 0.003190 0.000013 -0.006254 -0.000180 -0.041578 0.002233 14 H 0.000788 0.000009 0.002300 -0.000145 -0.030322 -0.004142 7 8 9 10 11 12 1 C 0.670240 -0.035667 -0.030648 -0.028922 -0.006254 0.002300 2 H -0.049846 -0.007566 0.006349 -0.000089 -0.000180 -0.000145 3 C -0.031666 0.005227 -0.028922 -0.030648 0.003190 0.000788 4 H 0.006189 -0.000167 -0.000089 0.006349 0.000013 0.000009 5 C -0.037675 0.000227 -0.028676 0.372521 0.001170 0.003501 6 H 0.000227 0.000012 0.004288 -0.055432 -0.000052 -0.000150 7 C 4.922837 0.361651 0.372521 -0.028676 -0.041578 -0.030323 8 H 0.361651 0.604642 -0.055432 0.004288 0.002233 -0.004142 9 C 0.372521 -0.055432 5.040169 0.362533 0.360142 0.365524 10 C -0.028676 0.004288 0.362533 5.040169 -0.035409 -0.032531 11 H -0.041578 0.002233 0.360142 -0.035409 0.609694 -0.037872 12 H -0.030323 -0.004142 0.365524 -0.032531 -0.037872 0.600984 13 H 0.001170 -0.000052 -0.035409 0.360142 0.006398 -0.009100 14 H 0.003501 -0.000150 -0.032531 0.365524 -0.009100 0.001296 13 14 1 C 0.003190 0.000788 2 H 0.000013 0.000009 3 C -0.006254 0.002300 4 H -0.000180 -0.000145 5 C -0.041578 -0.030322 6 H 0.002233 -0.004142 7 C 0.001170 0.003501 8 H -0.000052 -0.000150 9 C -0.035409 -0.032531 10 C 0.360142 0.365524 11 H 0.006398 -0.009100 12 H -0.009100 0.001296 13 H 0.609695 -0.037872 14 H -0.037872 0.600983 Mulliken charges: 1 1 C -0.116576 2 H 0.122606 3 C -0.116576 4 H 0.122606 5 C -0.118573 6 H 0.124897 7 C -0.118573 8 H 0.124897 9 C -0.299817 10 C -0.299817 11 H 0.147604 12 H 0.139860 13 H 0.147604 14 H 0.139860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006031 3 C 0.006030 5 C 0.006323 7 C 0.006323 9 C -0.012354 10 C -0.012354 Electronic spatial extent (au): = 510.8893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4273 Y= 0.0000 Z= 0.0000 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1728 YY= -34.7568 ZZ= -38.5360 XY= 0.0000 XZ= 0.0000 YZ= -0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6491 YY= 1.0651 ZZ= -2.7141 XY= 0.0000 XZ= 0.0000 YZ= -0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6529 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.6966 XXY= 0.0001 XXZ= 0.0000 XZZ= -2.9715 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.4093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9505 YYYY= -298.6257 ZZZZ= -58.1587 XXXY= -0.0001 XXXZ= 0.0002 YYYX= -0.0001 YYYZ= -3.7699 ZZZX= 0.0000 ZZZY= 1.5741 XXYY= -104.0317 XXZZ= -65.0901 YYZZ= -66.6055 XXYZ= -2.9589 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183754229827D+02 E-N=-9.765354894856D+02 KE= 2.310712126898D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186317 15.882195 2 O -10.186116 15.887969 3 O -10.180666 15.878401 4 O -10.180662 15.878964 5 O -10.178187 15.878754 6 O -10.177867 15.886296 7 O -0.830331 1.424493 8 O -0.735721 1.479406 9 O -0.735372 1.570459 10 O -0.612209 1.435754 11 O -0.584460 1.399980 12 O -0.500037 0.935353 13 O -0.478333 1.209550 14 O -0.440847 1.000981 15 O -0.418720 1.378059 16 O -0.408697 1.207504 17 O -0.383877 1.203022 18 O -0.363574 1.065290 19 O -0.329081 1.375271 20 O -0.311836 1.341004 21 O -0.300701 1.026255 22 O -0.203254 1.190644 23 V -0.017217 1.267658 24 V 0.088375 1.113801 25 V 0.097550 1.113561 26 V 0.134116 0.915299 27 V 0.137014 1.050512 28 V 0.149962 1.000533 29 V 0.168557 1.266015 30 V 0.174849 1.226419 31 V 0.194427 1.177220 32 V 0.216010 1.086258 33 V 0.236955 1.438318 34 V 0.262676 1.660685 35 V 0.266438 1.448152 36 V 0.347023 1.431909 37 V 0.425216 1.886483 38 V 0.487089 1.512801 39 V 0.501605 1.713124 40 V 0.528904 1.953614 41 V 0.547223 1.768994 42 V 0.584234 2.162198 43 V 0.588203 1.974586 44 V 0.608531 2.151845 45 V 0.610811 2.059664 46 V 0.637012 2.108612 47 V 0.648291 2.478313 48 V 0.656105 2.009281 49 V 0.660844 2.312416 50 V 0.716913 2.239088 51 V 0.732903 2.198502 52 V 0.767229 2.558061 53 V 0.832924 2.604729 54 V 0.852442 2.738845 55 V 0.856912 2.494030 56 V 0.867464 2.719626 57 V 0.876745 2.633551 58 V 0.907073 2.702688 59 V 0.910155 2.464750 60 V 0.938458 2.609108 61 V 0.944770 2.675846 62 V 0.968006 2.497467 63 V 1.046947 2.081365 64 V 1.061016 2.261207 65 V 1.076307 2.200200 66 V 1.168256 2.278615 67 V 1.235505 2.286510 68 V 1.347821 2.475572 69 V 1.365546 2.406465 70 V 1.411434 2.460084 71 V 1.495036 2.629067 72 V 1.515411 2.709084 73 V 1.583278 2.714519 74 V 1.620675 2.786878 75 V 1.724165 3.066732 76 V 1.752640 2.802888 77 V 1.851442 3.071482 78 V 1.872385 3.152841 79 V 1.875359 3.142583 80 V 1.932612 3.326750 81 V 1.962196 3.505051 82 V 2.009108 3.468240 83 V 2.042849 3.295373 84 V 2.063943 3.407119 85 V 2.166104 3.491656 86 V 2.196677 3.570159 87 V 2.218114 3.541142 88 V 2.239647 3.489107 89 V 2.338426 3.661999 90 V 2.361782 3.714671 91 V 2.394843 3.749284 92 V 2.512841 3.905912 93 V 2.539998 4.147489 94 V 2.567582 3.887456 95 V 2.618632 4.105406 96 V 2.678658 4.283602 97 V 2.691520 4.611964 98 V 2.749291 4.433998 99 V 2.960309 4.843815 100 V 3.200439 4.949986 101 V 4.094930 10.158864 102 V 4.165702 10.207407 103 V 4.171304 10.224812 104 V 4.363709 10.191276 105 V 4.390789 10.252980 106 V 4.620298 10.358446 Total kinetic energy from orbitals= 2.310712126898D+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 0.001094929 -0.000078190 0.001532083 2 1 0.001289472 0.003306643 -0.000439147 3 6 0.001094096 0.000077867 -0.001531912 4 1 0.001290164 -0.003306380 0.000439124 5 6 -0.001484614 -0.004605090 -0.003886702 6 1 -0.004402133 -0.001347540 0.000326902 7 6 -0.001484896 0.004604711 0.003885469 8 1 -0.004402038 0.001347465 -0.000326635 9 6 0.008399009 0.000075796 -0.004635525 10 6 0.008398138 -0.000075185 0.004637243 11 1 -0.000444197 -0.000080187 0.005050607 12 1 -0.004451991 -0.002303661 -0.004574801 13 1 -0.000443765 0.000080633 -0.005050689 14 1 -0.004452175 0.002303116 0.004573984 ------------------------------------------------------------------- Cartesian Forces: Max 0.008399009 RMS 0.003380299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006623232 RMS 0.002402649 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 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09665 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21197 0.21999 0.27767 0.31022 0.31650 Eigenvalues --- 0.32383 0.32383 0.32888 0.32888 0.35141 Eigenvalues --- 0.35141 0.35177 0.35177 0.35486 0.53759 Eigenvalues --- 0.55624 RFO step: Lambda=-2.16880160D-03 EMin= 5.33744262D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02478516 RMS(Int)= 0.00052382 Iteration 2 RMS(Cart)= 0.00054378 RMS(Int)= 0.00025711 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R2 2.76791 0.00395 0.00000 0.01206 0.01214 2.78005 R3 2.53655 -0.00178 0.00000 -0.00273 -0.00267 2.53388 R4 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R5 2.53655 -0.00178 0.00000 -0.00273 -0.00267 2.53388 R6 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R7 2.83801 0.00594 0.00000 0.01763 0.01763 2.85564 R8 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R9 2.83801 0.00594 0.00000 0.01763 0.01763 2.85564 R10 2.91132 0.00332 0.00000 0.01026 0.01007 2.92139 R11 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R12 2.09249 -0.00662 0.00000 -0.02001 -0.02001 2.07248 R13 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R14 2.09249 -0.00662 0.00000 -0.02001 -0.02001 2.07248 A1 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 A2 2.13634 -0.00443 0.00000 -0.02483 -0.02496 2.11138 A3 2.10498 0.00167 0.00000 0.00535 0.00523 2.11022 A4 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 A5 2.10498 0.00167 0.00000 0.00535 0.00523 2.11022 A6 2.13634 -0.00443 0.00000 -0.02483 -0.02496 2.11138 A7 2.13625 -0.00351 0.00000 -0.02110 -0.02126 2.11499 A8 2.12765 -0.00197 0.00000 -0.01437 -0.01466 2.11299 A9 2.01885 0.00546 0.00000 0.03438 0.03415 2.05299 A10 2.13625 -0.00351 0.00000 -0.02110 -0.02126 2.11499 A11 2.12765 -0.00197 0.00000 -0.01437 -0.01466 2.11299 A12 2.01885 0.00546 0.00000 0.03438 0.03414 2.05299 A13 1.97857 0.00002 0.00000 -0.00628 -0.00680 1.97176 A14 1.88455 0.00056 0.00000 0.00737 0.00771 1.89226 A15 1.92579 -0.00070 0.00000 -0.00308 -0.00308 1.92271 A16 1.91226 0.00014 0.00000 0.00590 0.00588 1.91814 A17 1.90966 0.00067 0.00000 0.00589 0.00619 1.91585 A18 1.84833 -0.00073 0.00000 -0.01001 -0.01008 1.83825 A19 1.97857 0.00002 0.00000 -0.00628 -0.00680 1.97176 A20 1.88454 0.00056 0.00000 0.00738 0.00772 1.89226 A21 1.92579 -0.00070 0.00000 -0.00309 -0.00308 1.92271 A22 1.91226 0.00014 0.00000 0.00589 0.00588 1.91814 A23 1.90966 0.00067 0.00000 0.00588 0.00619 1.91585 A24 1.84832 -0.00073 0.00000 -0.01000 -0.01008 1.83825 D1 0.19105 -0.00069 0.00000 -0.03510 -0.03541 0.15564 D2 -2.95299 -0.00003 0.00000 -0.00556 -0.00559 -2.95858 D3 -2.95299 -0.00003 0.00000 -0.00556 -0.00559 -2.95858 D4 0.18615 0.00064 0.00000 0.02398 0.02424 0.21039 D5 -0.00864 -0.00008 0.00000 -0.01026 -0.00999 -0.01863 D6 -3.11690 0.00058 0.00000 0.03038 0.02977 -3.08713 D7 3.13554 -0.00080 0.00000 -0.04150 -0.04074 3.09480 D8 0.02728 -0.00014 0.00000 -0.00086 -0.00098 0.02630 D9 3.13555 -0.00080 0.00000 -0.04150 -0.04075 3.09480 D10 0.02728 -0.00014 0.00000 -0.00086 -0.00098 0.02630 D11 -0.00863 -0.00008 0.00000 -0.01027 -0.01000 -0.01863 D12 -3.11690 0.00058 0.00000 0.03038 0.02977 -3.08713 D13 -0.40892 -0.00058 0.00000 -0.03976 -0.03970 -0.44863 D14 1.71301 0.00001 0.00000 -0.03114 -0.03122 1.68179 D15 -2.55769 -0.00093 0.00000 -0.04057 -0.04055 -2.59824 D16 2.76389 0.00019 0.00000 -0.00075 -0.00034 2.76355 D17 -1.39737 0.00077 0.00000 0.00787 0.00814 -1.38922 D18 0.61512 -0.00016 0.00000 -0.00156 -0.00119 0.61393 D19 -0.40892 -0.00058 0.00000 -0.03976 -0.03970 -0.44862 D20 1.71301 0.00001 0.00000 -0.03114 -0.03122 1.68180 D21 -2.55768 -0.00093 0.00000 -0.04057 -0.04056 -2.59824 D22 2.76389 0.00019 0.00000 -0.00075 -0.00034 2.76355 D23 -1.39736 0.00077 0.00000 0.00786 0.00814 -1.38922 D24 0.61514 -0.00016 0.00000 -0.00157 -0.00120 0.61393 D25 0.57017 0.00121 0.00000 0.05998 0.06026 0.63043 D26 -1.53617 0.00039 0.00000 0.05055 0.05077 -1.48540 D27 2.72779 0.00081 0.00000 0.05593 0.05606 2.78385 D28 -1.53618 0.00039 0.00000 0.05056 0.05078 -1.48540 D29 2.64067 -0.00044 0.00000 0.04113 0.04128 2.68196 D30 0.62144 -0.00002 0.00000 0.04651 0.04657 0.66802 D31 2.72778 0.00081 0.00000 0.05594 0.05607 2.78384 D32 0.62144 -0.00002 0.00000 0.04651 0.04657 0.66802 D33 -1.39779 0.00040 0.00000 0.05189 0.05186 -1.34593 Item Value Threshold Converged? Maximum Force 0.006623 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089402 0.001800 NO RMS Displacement 0.024919 0.001200 NO Predicted change in Energy=-1.135148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260972 0.728915 0.098674 2 1 0 -2.217427 1.226556 0.241303 3 6 0 -1.260965 -0.728926 -0.098675 4 1 0 -2.217416 -1.226577 -0.241304 5 6 0 -0.116843 -1.427625 -0.071357 6 1 0 -0.115723 -2.511422 -0.173748 7 6 0 -0.116856 1.427624 0.071355 8 1 0 -0.115746 2.511422 0.173742 9 6 0 1.205880 0.747667 -0.196164 10 6 0 1.205886 -0.747656 0.196167 11 1 0 1.442343 0.854643 -1.269172 12 1 0 2.012932 1.269739 0.331930 13 1 0 1.442345 -0.854630 1.269176 14 1 0 2.012946 -1.269721 -0.331922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087565 0.000000 3 C 1.471138 2.203252 0.000000 4 H 2.203252 2.500154 1.087565 0.000000 5 C 2.447162 3.399248 1.340873 2.117004 0.000000 6 H 3.447549 4.308354 2.120025 2.464245 1.088624 7 C 1.340873 2.117005 2.447162 3.399248 2.858813 8 H 2.120025 2.464245 3.447549 4.308354 3.946665 9 C 2.484480 3.484214 2.876657 3.952042 2.548935 10 C 2.876657 3.952041 2.484479 3.484213 1.511139 11 H 3.032280 3.976653 3.344493 4.333800 3.012403 12 H 3.326462 4.231551 3.859856 4.945305 3.460399 13 H 3.344489 4.333796 3.032277 3.976650 2.134577 14 H 3.859857 4.945305 3.326463 4.231552 2.151471 6 7 8 9 10 6 H 0.000000 7 C 3.946665 0.000000 8 H 5.034850 1.088624 0.000000 9 C 3.516931 1.511139 2.234806 0.000000 10 C 2.234807 2.548935 3.516931 1.545935 0.000000 11 H 3.867547 2.134578 2.693429 1.103949 2.184146 12 H 4.368532 2.151471 2.469427 1.096711 2.177071 13 H 2.693431 3.012402 3.867548 2.184146 1.103950 14 H 2.469428 3.460398 4.368531 2.177071 1.096711 11 12 13 14 11 H 0.000000 12 H 1.749686 0.000000 13 H 3.060200 2.391013 0.000000 14 H 2.391014 2.624797 1.749686 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 1.265075 -0.729760 0.092364 2 1 0 2.221523 -1.228631 0.230683 3 6 0 1.265090 0.729734 -0.092363 4 1 0 2.221548 1.228586 -0.230680 5 6 0 0.120979 1.428187 -0.059002 6 1 0 0.119874 2.512830 -0.152011 7 6 0 0.120950 -1.428189 0.059000 8 1 0 0.119824 -2.512833 0.152006 9 6 0 -1.201777 -0.745924 -0.202627 10 6 0 -1.201761 0.745948 0.202628 11 1 0 -1.438240 -0.843609 -1.276520 12 1 0 -2.008837 -1.272535 0.320929 13 1 0 -1.438219 0.843637 1.276522 14 1 0 -2.008813 1.272575 -0.320925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298229 5.0254971 2.6431925 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 218.1149668667 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\ksg115\Desktop\Y3 Comp Lab\Exercise 2\cyclohexadiene opt (displ) b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001398 0.000000 0.000009 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=17066918. 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) = -233.418609930 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 -0.001301890 -0.002746934 -0.001187166 2 1 0.000189104 0.000494616 0.000200859 3 6 -0.001302083 0.002746947 0.001187202 4 1 0.000189107 -0.000494590 -0.000200966 5 6 0.001760607 -0.000968086 -0.000030370 6 1 -0.000939069 0.000383843 -0.000531336 7 6 0.001760506 0.000968094 0.000030421 8 1 -0.000939106 -0.000383827 0.000531424 9 6 0.000713491 -0.000841390 -0.000509283 10 6 0.000713520 0.000841378 0.000509490 11 1 -0.000787663 -0.000559079 0.000214667 12 1 0.000365549 -0.000382768 0.000024429 13 1 -0.000787686 0.000559109 -0.000214840 14 1 0.000365613 0.000382688 -0.000024531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746947 RMS 0.000952606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059720 RMS 0.000496400 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 6.5730D-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 --- 0.02067 0.02349 0.03714 0.03920 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09751 0.12182 Eigenvalues --- 0.13967 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28133 0.30901 0.31013 Eigenvalues --- 0.32239 0.32383 0.32888 0.33074 0.35139 Eigenvalues --- 0.35141 0.35177 0.35193 0.37440 0.53756 Eigenvalues --- 0.56295 RFO step: Lambda=-2.36674678D-04 EMin= 5.05339413D-03 Quartic linear search produced a step of 0.10525. Iteration 1 RMS(Cart)= 0.02034874 RMS(Int)= 0.00023698 Iteration 2 RMS(Cart)= 0.00026441 RMS(Int)= 0.00007426 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R2 2.78005 -0.00206 0.00128 -0.00561 -0.00427 2.77578 R3 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R4 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R5 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R6 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R7 2.85564 0.00044 0.00186 0.00086 0.00269 2.85833 R8 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R9 2.85564 0.00044 0.00186 0.00086 0.00269 2.85833 R10 2.92139 -0.00140 0.00106 -0.00655 -0.00557 2.91583 R11 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R12 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R13 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R14 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 A1 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A2 2.11138 -0.00052 -0.00263 -0.00274 -0.00536 2.10602 A3 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10941 A4 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A5 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10941 A6 2.11138 -0.00052 -0.00263 -0.00274 -0.00536 2.10602 A7 2.11499 -0.00108 -0.00224 -0.00562 -0.00781 2.10718 A8 2.11299 0.00010 -0.00154 -0.00218 -0.00388 2.10911 A9 2.05299 0.00099 0.00359 0.00777 0.01140 2.06439 A10 2.11499 -0.00108 -0.00224 -0.00562 -0.00781 2.10718 A11 2.11299 0.00010 -0.00154 -0.00218 -0.00388 2.10911 A12 2.05299 0.00099 0.00359 0.00778 0.01140 2.06439 A13 1.97176 -0.00007 -0.00072 -0.00596 -0.00697 1.96479 A14 1.89226 0.00000 0.00081 -0.00159 -0.00070 1.89157 A15 1.92271 0.00034 -0.00032 0.00656 0.00631 1.92902 A16 1.91814 -0.00011 0.00062 -0.00211 -0.00146 1.91668 A17 1.91585 -0.00041 0.00065 -0.00197 -0.00119 1.91466 A18 1.83825 0.00028 -0.00106 0.00589 0.00478 1.84303 A19 1.97176 -0.00007 -0.00072 -0.00596 -0.00697 1.96479 A20 1.89226 0.00000 0.00081 -0.00159 -0.00069 1.89157 A21 1.92271 0.00034 -0.00032 0.00656 0.00631 1.92902 A22 1.91814 -0.00011 0.00062 -0.00211 -0.00146 1.91668 A23 1.91585 -0.00041 0.00065 -0.00197 -0.00119 1.91466 A24 1.83825 0.00028 -0.00106 0.00589 0.00478 1.84303 D1 0.15564 0.00017 -0.00373 0.01805 0.01433 0.16997 D2 -2.95858 -0.00002 -0.00059 0.00893 0.00834 -2.95024 D3 -2.95858 -0.00002 -0.00059 0.00893 0.00834 -2.95024 D4 0.21039 -0.00020 0.00255 -0.00020 0.00235 0.21274 D5 -0.01863 0.00000 -0.00105 -0.00003 -0.00102 -0.01965 D6 -3.08713 -0.00011 0.00313 0.00012 0.00319 -3.08394 D7 3.09480 0.00021 -0.00429 0.00947 0.00529 3.10008 D8 0.02630 0.00010 -0.00010 0.00962 0.00949 0.03579 D9 3.09480 0.00021 -0.00429 0.00947 0.00528 3.10009 D10 0.02630 0.00010 -0.00010 0.00962 0.00949 0.03579 D11 -0.01863 0.00000 -0.00105 -0.00003 -0.00102 -0.01965 D12 -3.08713 -0.00011 0.00313 0.00011 0.00318 -3.08394 D13 -0.44863 -0.00024 -0.00418 -0.02730 -0.03146 -0.48009 D14 1.68179 -0.00042 -0.00329 -0.03503 -0.03834 1.64345 D15 -2.59824 0.00010 -0.00427 -0.02537 -0.02961 -2.62785 D16 2.76355 -0.00026 -0.00004 -0.02663 -0.02660 2.73695 D17 -1.38922 -0.00044 0.00086 -0.03436 -0.03348 -1.42270 D18 0.61393 0.00008 -0.00013 -0.02470 -0.02474 0.58919 D19 -0.44862 -0.00024 -0.00418 -0.02731 -0.03146 -0.48008 D20 1.68180 -0.00042 -0.00329 -0.03503 -0.03835 1.64345 D21 -2.59824 0.00010 -0.00427 -0.02538 -0.02961 -2.62785 D22 2.76355 -0.00026 -0.00004 -0.02663 -0.02660 2.73695 D23 -1.38922 -0.00044 0.00086 -0.03436 -0.03348 -1.42270 D24 0.61393 0.00008 -0.00013 -0.02470 -0.02474 0.58919 D25 0.63043 0.00007 0.00634 0.03365 0.04000 0.67042 D26 -1.48540 0.00019 0.00534 0.04124 0.04661 -1.43879 D27 2.78385 0.00014 0.00590 0.03646 0.04235 2.82620 D28 -1.48540 0.00019 0.00534 0.04124 0.04661 -1.43879 D29 2.68196 0.00031 0.00435 0.04883 0.05323 2.73519 D30 0.66802 0.00027 0.00490 0.04406 0.04897 0.71699 D31 2.78384 0.00014 0.00590 0.03646 0.04235 2.82620 D32 0.66802 0.00027 0.00490 0.04406 0.04897 0.71699 D33 -1.34593 0.00022 0.00546 0.03928 0.04471 -1.30122 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066829 0.001800 NO RMS Displacement 0.020393 0.001200 NO Predicted change in Energy=-1.314761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257929 0.727017 0.104107 2 1 0 -2.210749 1.228670 0.257938 3 6 0 -1.257922 -0.727029 -0.104108 4 1 0 -2.210737 -1.228690 -0.257942 5 6 0 -0.112417 -1.425793 -0.080610 6 1 0 -0.118539 -2.507790 -0.196776 7 6 0 -0.112430 1.425792 0.080611 8 1 0 -0.118562 2.507789 0.196775 9 6 0 1.206511 0.743325 -0.206588 10 6 0 1.206518 -0.743314 0.206592 11 1 0 1.415813 0.831422 -1.285377 12 1 0 2.027498 1.266634 0.296565 13 1 0 1.415817 -0.831409 1.285381 14 1 0 2.027510 -1.266616 -0.296559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087743 0.000000 3 C 1.468879 2.205383 0.000000 4 H 2.205383 2.510927 1.087743 0.000000 5 C 2.445590 3.400557 1.342015 2.115004 0.000000 6 H 3.442778 4.306419 2.116103 2.452984 1.088233 7 C 1.342015 2.115004 2.445590 3.400557 2.856138 8 H 2.116103 2.452984 3.442778 4.306419 3.943355 9 C 2.484001 3.482673 2.871563 3.945766 2.541754 10 C 2.871563 3.945766 2.484001 3.482673 1.512564 11 H 3.015039 3.961260 3.312556 4.295527 2.980264 12 H 3.335005 4.238593 3.863835 4.949420 3.459864 13 H 3.312555 4.295526 3.015039 3.961259 2.134180 14 H 3.863835 4.949420 3.335005 4.238593 2.156678 6 7 8 9 10 6 H 0.000000 7 C 3.943355 0.000000 8 H 5.030996 1.088233 0.000000 9 C 3.510784 1.512564 2.243180 0.000000 10 C 2.243180 2.541754 3.510784 1.542988 0.000000 11 H 3.832705 2.134180 2.713170 1.102431 2.179351 12 H 4.369799 2.156678 2.481129 1.095918 2.173015 13 H 2.713171 2.980263 3.832705 2.179350 1.102431 14 H 2.481129 3.459864 4.369799 2.173016 1.095918 11 12 13 14 11 H 0.000000 12 H 1.751031 0.000000 13 H 3.061667 2.398686 0.000000 14 H 2.398687 2.601760 1.751031 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 1.263879 -0.728298 0.094807 2 1 0 2.216695 -1.231883 0.242215 3 6 0 1.263883 0.728291 -0.094807 4 1 0 2.216702 1.231871 -0.242215 5 6 0 0.118383 1.426706 -0.062381 6 1 0 0.124513 2.510099 -0.164709 7 6 0 0.118375 -1.426706 0.062381 8 1 0 0.124500 -2.510100 0.164707 9 6 0 -1.200561 -0.740615 -0.216073 10 6 0 -1.200557 0.740621 0.216073 11 1 0 -1.409862 -0.814916 -1.295900 12 1 0 -2.021552 -1.270306 0.280350 13 1 0 -1.409857 0.814923 1.295901 14 1 0 -2.021546 1.270317 -0.280349 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415981 5.0269981 2.6531470 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 218.2665696887 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\ksg115\Desktop\Y3 Comp Lab\Exercise 2\cyclohexadiene opt (displ) b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001351 0.000000 -0.000004 Ang= -0.15 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=17066918. 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) = -233.418799514 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 -0.000602305 -0.001280263 -0.000246024 2 1 0.000011218 -0.000047139 0.000118742 3 6 -0.000602252 0.001280251 0.000245982 4 1 0.000011167 0.000047110 -0.000118726 5 6 0.000970529 -0.000333853 0.000303440 6 1 -0.000000423 0.000164368 -0.000298284 7 6 0.000970569 0.000333958 -0.000303442 8 1 -0.000000433 -0.000164379 0.000298315 9 6 -0.000489210 -0.000200065 0.000562964 10 6 -0.000489153 0.000200019 -0.000563013 11 1 -0.000337013 -0.000337526 -0.000641756 12 1 0.000447171 0.000177563 0.000157368 13 1 -0.000337009 0.000337471 0.000641760 14 1 0.000447143 -0.000177513 -0.000157327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280263 RMS 0.000479689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031661 RMS 0.000246622 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= -1.90D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3833D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-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 --- 0.05909 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15938 0.15951 0.15998 0.16165 0.20718 Eigenvalues --- 0.21134 0.21999 0.28050 0.31000 0.31663 Eigenvalues --- 0.32383 0.32868 0.32888 0.34530 0.35141 Eigenvalues --- 0.35147 0.35177 0.35212 0.37835 0.53720 Eigenvalues --- 0.55690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53618305D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85524 -0.85524 Iteration 1 RMS(Cart)= 0.03183362 RMS(Int)= 0.00055711 Iteration 2 RMS(Cart)= 0.00062931 RMS(Int)= 0.00017887 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R2 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R3 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R4 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R5 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R6 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R7 2.85833 -0.00039 0.00230 -0.00237 -0.00013 2.85820 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 2.91583 -0.00049 -0.00476 -0.00040 -0.00533 2.91049 R11 2.08329 0.00054 -0.00245 0.00294 0.00049 2.08378 R12 2.07098 0.00049 -0.00128 0.00149 0.00021 2.07119 R13 2.08329 0.00054 -0.00245 0.00294 0.00048 2.08378 R14 2.07098 0.00049 -0.00128 0.00149 0.00021 2.07119 A1 2.06756 0.00000 0.00539 -0.00070 0.00477 2.07233 A2 2.10602 0.00005 -0.00459 0.00159 -0.00291 2.10310 A3 2.10941 -0.00005 -0.00069 -0.00101 -0.00188 2.10753 A4 2.06756 0.00000 0.00539 -0.00070 0.00477 2.07233 A5 2.10941 -0.00005 -0.00069 -0.00101 -0.00188 2.10753 A6 2.10602 0.00005 -0.00459 0.00159 -0.00291 2.10310 A7 2.10718 -0.00003 -0.00668 0.00358 -0.00290 2.10428 A8 2.10911 -0.00003 -0.00332 -0.00350 -0.00721 2.10190 A9 2.06439 0.00007 0.00975 0.00012 0.01006 2.07446 A10 2.10718 -0.00003 -0.00668 0.00358 -0.00290 2.10428 A11 2.10911 -0.00003 -0.00332 -0.00350 -0.00721 2.10190 A12 2.06439 0.00007 0.00975 0.00012 0.01006 2.07446 A13 1.96479 0.00004 -0.00596 -0.00399 -0.01070 1.95409 A14 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A15 1.92902 0.00000 0.00540 0.00085 0.00648 1.93550 A16 1.91668 -0.00017 -0.00125 -0.00166 -0.00282 1.91386 A17 1.91466 -0.00007 -0.00102 0.00308 0.00236 1.91701 A18 1.84303 0.00017 0.00409 0.00227 0.00626 1.84929 A19 1.96479 0.00004 -0.00596 -0.00399 -0.01070 1.95409 A20 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A21 1.92902 0.00000 0.00540 0.00085 0.00648 1.93550 A22 1.91668 -0.00017 -0.00125 -0.00166 -0.00282 1.91386 A23 1.91466 -0.00007 -0.00102 0.00307 0.00236 1.91701 A24 1.84303 0.00017 0.00409 0.00227 0.00626 1.84929 D1 0.16997 0.00009 0.01225 0.00677 0.01905 0.18901 D2 -2.95024 0.00008 0.00713 0.01340 0.02050 -2.92973 D3 -2.95024 0.00008 0.00713 0.01340 0.02050 -2.92973 D4 0.21274 0.00007 0.00201 0.02003 0.02196 0.23470 D5 -0.01965 0.00002 -0.00087 0.00285 0.00202 -0.01763 D6 -3.08394 -0.00007 0.00273 -0.00041 0.00227 -3.08167 D7 3.10008 0.00002 0.00452 -0.00396 0.00063 3.10072 D8 0.03579 -0.00006 0.00812 -0.00722 0.00088 0.03667 D9 3.10009 0.00002 0.00452 -0.00396 0.00063 3.10071 D10 0.03579 -0.00006 0.00811 -0.00722 0.00088 0.03667 D11 -0.01965 0.00002 -0.00087 0.00285 0.00202 -0.01763 D12 -3.08394 -0.00007 0.00272 -0.00041 0.00227 -3.08167 D13 -0.48009 -0.00007 -0.02691 -0.01540 -0.04220 -0.52229 D14 1.64345 -0.00023 -0.03279 -0.02022 -0.05303 1.59042 D15 -2.62785 0.00000 -0.02532 -0.01716 -0.04235 -2.67019 D16 2.73695 -0.00014 -0.02275 -0.01874 -0.04141 2.69554 D17 -1.42270 -0.00031 -0.02863 -0.02356 -0.05224 -1.47494 D18 0.58919 -0.00008 -0.02116 -0.02050 -0.04155 0.54763 D19 -0.48008 -0.00007 -0.02691 -0.01540 -0.04221 -0.52229 D20 1.64345 -0.00023 -0.03279 -0.02022 -0.05303 1.59042 D21 -2.62785 0.00000 -0.02532 -0.01716 -0.04235 -2.67020 D22 2.73695 -0.00014 -0.02275 -0.01874 -0.04141 2.69554 D23 -1.42270 -0.00031 -0.02863 -0.02356 -0.05224 -1.47494 D24 0.58919 -0.00008 -0.02116 -0.02050 -0.04156 0.54763 D25 0.67042 0.00012 0.03421 0.02664 0.06080 0.73123 D26 -1.43879 0.00017 0.03986 0.03075 0.07065 -1.36814 D27 2.82620 0.00010 0.03622 0.02720 0.06336 2.88955 D28 -1.43879 0.00017 0.03987 0.03075 0.07065 -1.36814 D29 2.73519 0.00021 0.04553 0.03486 0.08049 2.81568 D30 0.71699 0.00014 0.04188 0.03130 0.07320 0.79019 D31 2.82620 0.00010 0.03622 0.02720 0.06336 2.88955 D32 0.71699 0.00014 0.04188 0.03130 0.07320 0.79019 D33 -1.30122 0.00007 0.03824 0.02775 0.06591 -1.23530 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105184 0.001800 NO RMS Displacement 0.031956 0.001200 NO Predicted change in Energy=-9.185226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252189 0.723922 0.117103 2 1 0 -2.201772 1.225813 0.289468 3 6 0 -1.252182 -0.723933 -0.117105 4 1 0 -2.201760 -1.225833 -0.289473 5 6 0 -0.105458 -1.423717 -0.093354 6 1 0 -0.113046 -2.503018 -0.229803 7 6 0 -0.105471 1.423716 0.093355 8 1 0 -0.113069 2.503017 0.229805 9 6 0 1.204559 0.737114 -0.222931 10 6 0 1.204565 -0.737103 0.222935 11 1 0 1.373031 0.795515 -1.311107 12 1 0 2.045064 1.265968 0.240904 13 1 0 1.373036 -0.795502 1.311111 14 1 0 2.045076 -1.265950 -0.240899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087802 0.000000 3 C 1.466676 2.206476 0.000000 4 H 2.206476 2.519075 1.087802 0.000000 5 C 2.443694 3.400161 1.343591 2.114735 0.000000 6 H 3.439641 4.305415 2.115532 2.448978 1.087918 7 C 1.343591 2.114735 2.443694 3.400161 2.853548 8 H 2.115532 2.448978 3.439641 4.305415 3.940017 9 C 2.480203 3.479148 2.860321 3.931997 2.530243 10 C 2.860321 3.931997 2.480203 3.479149 1.512494 11 H 2.989429 3.940331 3.259771 4.231869 2.931526 12 H 3.343803 4.247304 3.867779 4.952363 3.459897 13 H 3.259771 4.231870 2.989430 3.940333 2.133804 14 H 3.867778 4.952362 3.343803 4.247303 2.161355 6 7 8 9 10 6 H 0.000000 7 C 3.940017 0.000000 8 H 5.027089 1.087918 0.000000 9 C 3.497797 1.512494 2.249339 0.000000 10 C 2.249339 2.530243 3.497797 1.540167 0.000000 11 H 3.775971 2.133803 2.738332 1.102688 2.174991 12 H 4.368554 2.161356 2.487559 1.096029 2.172339 13 H 2.738332 2.931526 3.775971 2.174990 1.102688 14 H 2.487558 3.459897 4.368554 2.172339 1.096029 11 12 13 14 11 H 0.000000 12 H 1.755476 0.000000 13 H 3.067143 2.417980 0.000000 14 H 2.417980 2.577353 1.755476 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 1.260583 -0.726077 0.102950 2 1 0 2.210163 -1.231242 0.265487 3 6 0 1.260584 0.726075 -0.102951 4 1 0 2.210165 1.231238 -0.265487 5 6 0 0.113864 1.425268 -0.065545 6 1 0 0.121457 2.507026 -0.180900 7 6 0 0.113861 -1.425268 0.065546 8 1 0 0.121453 -2.507026 0.180902 9 6 0 -1.196165 -0.732615 -0.237279 10 6 0 -1.196164 0.732618 0.237279 11 1 0 -1.364635 -0.769763 -1.326388 12 1 0 -2.036674 -1.270419 0.216144 13 1 0 -1.364635 0.769765 1.326388 14 1 0 -2.036671 1.270423 -0.216145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529723 5.0397083 2.6713964 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 218.5268737984 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\ksg115\Desktop\Y3 Comp Lab\Exercise 2\cyclohexadiene opt (displ) b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002183 0.000000 -0.000001 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=17066918. 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) = -233.418898449 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 0.000202346 0.000502286 -0.000098959 2 1 -0.000147683 -0.000379355 0.000094744 3 6 0.000202435 -0.000502262 0.000098950 4 1 -0.000147720 0.000379334 -0.000094735 5 6 -0.000400331 0.000267610 0.000302056 6 1 0.000466348 0.000027510 -0.000109765 7 6 -0.000400284 -0.000267567 -0.000301945 8 1 0.000466346 -0.000027516 0.000109726 9 6 -0.000402558 0.000128269 0.000854128 10 6 -0.000402495 -0.000128311 -0.000854325 11 1 0.000129047 -0.000194377 -0.000520967 12 1 0.000152765 0.000227512 0.000063344 13 1 0.000129007 0.000194310 0.000521023 14 1 0.000152776 -0.000227443 -0.000063274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854325 RMS 0.000334108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522915 RMS 0.000190990 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= -9.89D-05 DEPred=-9.19D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 9.0537D-01 7.9907D-01 Trust test= 1.08D+00 RLast= 2.66D-01 DXMaxT set to 7.99D-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 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17848 0.20517 Eigenvalues --- 0.21004 0.21999 0.27901 0.30977 0.31597 Eigenvalues --- 0.32383 0.32888 0.32921 0.35089 0.35141 Eigenvalues --- 0.35177 0.35183 0.35459 0.37381 0.53661 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.66699766D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20002 -0.49558 0.29555 Iteration 1 RMS(Cart)= 0.00258422 RMS(Int)= 0.00004242 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R2 2.77162 0.00007 0.00043 -0.00011 0.00028 2.77189 R3 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R4 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R5 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R6 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R7 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R8 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R10 2.91049 -0.00015 0.00058 -0.00131 -0.00069 2.90981 R11 2.08378 0.00052 0.00095 0.00043 0.00137 2.08515 R12 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R13 2.08378 0.00052 0.00095 0.00043 0.00137 2.08515 R14 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 A1 2.07233 -0.00038 -0.00091 -0.00132 -0.00224 2.07008 A2 2.10310 0.00043 0.00100 0.00160 0.00258 2.10569 A3 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A4 2.07233 -0.00038 -0.00091 -0.00132 -0.00224 2.07008 A5 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A6 2.10310 0.00043 0.00100 0.00160 0.00258 2.10569 A7 2.10428 0.00045 0.00173 0.00101 0.00269 2.10697 A8 2.10190 0.00001 -0.00030 0.00033 0.00013 2.10203 A9 2.07446 -0.00046 -0.00136 -0.00104 -0.00244 2.07201 A10 2.10428 0.00045 0.00173 0.00101 0.00269 2.10697 A11 2.10190 0.00001 -0.00030 0.00033 0.00013 2.10203 A12 2.07446 -0.00046 -0.00136 -0.00104 -0.00244 2.07201 A13 1.95409 0.00005 -0.00008 -0.00013 -0.00003 1.95406 A14 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A15 1.93550 -0.00006 -0.00057 0.00046 -0.00017 1.93533 A16 1.91386 -0.00018 -0.00013 -0.00204 -0.00219 1.91167 A17 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A18 1.84929 0.00002 -0.00016 0.00014 0.00001 1.84930 A19 1.95409 0.00005 -0.00008 -0.00013 -0.00003 1.95406 A20 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.93550 -0.00006 -0.00057 0.00046 -0.00017 1.93533 A22 1.91386 -0.00018 -0.00013 -0.00204 -0.00219 1.91167 A23 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A24 1.84929 0.00002 -0.00016 0.00014 0.00001 1.84930 D1 0.18901 0.00010 -0.00042 0.00877 0.00833 0.19734 D2 -2.92973 0.00006 0.00164 0.00334 0.00498 -2.92475 D3 -2.92973 0.00006 0.00164 0.00334 0.00498 -2.92475 D4 0.23470 0.00002 0.00370 -0.00209 0.00163 0.23634 D5 -0.01763 -0.00002 0.00070 0.00062 0.00131 -0.01631 D6 -3.08167 -0.00006 -0.00049 -0.00399 -0.00448 -3.08615 D7 3.10072 0.00001 -0.00144 0.00611 0.00466 3.10538 D8 0.03667 -0.00003 -0.00263 0.00150 -0.00112 0.03555 D9 3.10071 0.00001 -0.00144 0.00611 0.00467 3.10538 D10 0.03667 -0.00003 -0.00263 0.00150 -0.00112 0.03555 D11 -0.01763 -0.00002 0.00071 0.00062 0.00131 -0.01631 D12 -3.08167 -0.00006 -0.00049 -0.00399 -0.00448 -3.08615 D13 -0.52229 0.00006 0.00086 -0.00071 0.00013 -0.52216 D14 1.59042 -0.00008 0.00072 -0.00260 -0.00187 1.58855 D15 -2.67019 -0.00004 0.00028 -0.00154 -0.00129 -2.67148 D16 2.69554 -0.00003 -0.00042 -0.00533 -0.00577 2.68977 D17 -1.47494 -0.00017 -0.00055 -0.00723 -0.00777 -1.48271 D18 0.54763 -0.00012 -0.00100 -0.00616 -0.00718 0.54045 D19 -0.52229 0.00006 0.00086 -0.00071 0.00013 -0.52216 D20 1.59042 -0.00008 0.00073 -0.00260 -0.00187 1.58855 D21 -2.67020 -0.00004 0.00028 -0.00154 -0.00129 -2.67148 D22 2.69554 -0.00003 -0.00042 -0.00533 -0.00577 2.68977 D23 -1.47494 -0.00017 -0.00055 -0.00723 -0.00777 -1.48271 D24 0.54763 -0.00012 -0.00100 -0.00616 -0.00718 0.54045 D25 0.73123 -0.00003 0.00034 0.00000 0.00036 0.73159 D26 -1.36814 -0.00005 0.00035 0.00008 0.00044 -1.36770 D27 2.88955 -0.00002 0.00016 0.00082 0.00100 2.89055 D28 -1.36814 -0.00005 0.00035 0.00008 0.00044 -1.36770 D29 2.81568 -0.00007 0.00037 0.00017 0.00051 2.81619 D30 0.79019 -0.00004 0.00017 0.00091 0.00107 0.79126 D31 2.88955 -0.00002 0.00016 0.00082 0.00100 2.89055 D32 0.79019 -0.00004 0.00017 0.00091 0.00107 0.79126 D33 -1.23530 0.00000 -0.00003 0.00165 0.00164 -1.23367 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007331 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-7.155195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252525 0.724009 0.117020 2 1 0 -2.202859 1.223142 0.292988 3 6 0 -1.252519 -0.724020 -0.117022 4 1 0 -2.202848 -1.223161 -0.292994 5 6 0 -0.105811 -1.423580 -0.092185 6 1 0 -0.109788 -2.502385 -0.232489 7 6 0 -0.105824 1.423579 0.092185 8 1 0 -0.109811 2.502384 0.232490 9 6 0 1.203967 0.736716 -0.223618 10 6 0 1.203973 -0.736706 0.223621 11 1 0 1.372419 0.791636 -1.312713 12 1 0 2.044788 1.267069 0.238527 13 1 0 1.372424 -0.791623 1.312717 14 1 0 2.044800 -1.267050 -0.238522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087765 0.000000 3 C 1.466822 2.205152 0.000000 4 H 2.205152 2.515507 1.087765 0.000000 5 C 2.443534 3.398692 1.343480 2.116141 0.000000 6 H 3.440585 4.305418 2.117014 2.453767 1.087898 7 C 1.343480 2.116141 2.443534 3.398692 2.853122 8 H 2.117014 2.453767 3.440585 4.305418 3.939369 9 C 2.480030 3.479936 2.859971 3.930944 2.529758 10 C 2.859971 3.930944 2.480030 3.479936 1.512304 11 H 2.989823 3.942980 3.258403 4.228684 2.929511 12 H 3.343943 4.248224 3.868214 4.952390 3.460352 13 H 3.258403 4.228685 2.989824 3.942981 2.135017 14 H 3.868214 4.952390 3.343943 4.248223 2.161260 6 7 8 9 10 6 H 0.000000 7 C 3.939369 0.000000 8 H 5.026323 1.087898 0.000000 9 C 3.495398 1.512304 2.247583 0.000000 10 C 2.247583 2.529758 3.495398 1.539804 0.000000 11 H 3.770198 2.135017 2.740679 1.103413 2.173597 12 H 4.367246 2.161260 2.483614 1.096281 2.173086 13 H 2.740679 2.929511 3.770198 2.173597 1.103413 14 H 2.483614 3.460352 4.367246 2.173086 1.096281 11 12 13 14 11 H 0.000000 12 H 1.756264 0.000000 13 H 3.065876 2.417472 0.000000 14 H 2.417472 2.578631 1.756264 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 1.260629 -0.726155 0.102899 2 1 0 2.210961 -1.228623 0.269115 3 6 0 1.260628 0.726158 -0.102899 4 1 0 2.210959 1.228628 -0.269116 5 6 0 0.113923 1.425105 -0.064444 6 1 0 0.117903 2.506438 -0.183713 7 6 0 0.113926 -1.425105 0.064444 8 1 0 0.117909 -2.506438 0.183714 9 6 0 -1.195862 -0.732218 -0.237924 10 6 0 -1.195864 0.732215 0.237924 11 1 0 -1.364314 -0.765917 -1.327883 12 1 0 -2.036686 -1.271467 0.213804 13 1 0 -1.364316 0.765914 1.327882 14 1 0 -2.036689 1.271462 -0.213804 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546030 5.0394656 2.6722238 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 218.5393677319 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\ksg115\Desktop\Y3 Comp Lab\Exercise 2\cyclohexadiene opt (displ) b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000164 0.000000 -0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418910109 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000162081 0.000291131 0.000132830 2 1 -0.000051712 -0.000110898 0.000009897 3 6 0.000162120 -0.000291129 -0.000132842 4 1 -0.000051724 0.000110887 -0.000009876 5 6 -0.000188485 0.000105175 0.000034694 6 1 0.000148478 0.000002883 0.000011366 7 6 -0.000188469 -0.000105172 -0.000034712 8 1 0.000148486 -0.000002882 -0.000011375 9 6 -0.000104661 -0.000005233 0.000040242 10 6 -0.000104652 0.000005230 -0.000040266 11 1 0.000015958 0.000015241 -0.000132737 12 1 0.000018314 0.000077680 0.000016951 13 1 0.000015963 -0.000015248 0.000132756 14 1 0.000018301 -0.000077667 -0.000016929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291131 RMS 0.000109346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150957 RMS 0.000064065 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= -1.17D-05 DEPred=-7.16D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.3439D+00 7.2868D-02 Trust test= 1.63D+00 RLast= 2.43D-02 DXMaxT set to 7.99D-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 --- 0.06006 0.09205 0.09330 0.09681 0.12029 Eigenvalues --- 0.12772 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28082 0.30977 0.31628 Eigenvalues --- 0.32383 0.32411 0.32888 0.33339 0.35141 Eigenvalues --- 0.35141 0.35177 0.35214 0.37298 0.53659 Eigenvalues --- 0.56026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.21286847D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13371 0.02072 -0.33252 0.17809 Iteration 1 RMS(Cart)= 0.00224254 RMS(Int)= 0.00002022 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00002009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002009 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 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R3 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R4 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R5 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R6 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R7 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R8 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R9 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R10 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R11 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R12 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R13 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R14 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 A1 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A2 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A3 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A4 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A5 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A7 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A8 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A10 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A11 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A12 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A13 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A14 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A15 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A16 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A17 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A18 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A19 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A20 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A21 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A22 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A23 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A24 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 D1 0.19734 0.00001 0.00150 0.00107 0.00257 0.19991 D2 -2.92475 0.00004 0.00235 0.00085 0.00320 -2.92155 D3 -2.92475 0.00004 0.00235 0.00085 0.00320 -2.92155 D4 0.23634 0.00007 0.00319 0.00063 0.00383 0.24017 D5 -0.01631 0.00000 0.00067 -0.00021 0.00045 -0.01586 D6 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D7 3.10538 -0.00003 -0.00022 0.00000 -0.00022 3.10516 D8 0.03555 -0.00003 -0.00170 -0.00006 -0.00175 0.03379 D9 3.10538 -0.00003 -0.00022 0.00000 -0.00022 3.10516 D10 0.03555 -0.00003 -0.00170 -0.00006 -0.00175 0.03379 D11 -0.01631 0.00000 0.00067 -0.00021 0.00045 -0.01586 D12 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D13 -0.52216 -0.00001 -0.00090 -0.00100 -0.00190 -0.52406 D14 1.58855 0.00001 -0.00161 -0.00039 -0.00199 1.58655 D15 -2.67148 -0.00002 -0.00144 -0.00036 -0.00181 -2.67329 D16 2.68977 -0.00002 -0.00243 -0.00107 -0.00350 2.68627 D17 -1.48271 0.00000 -0.00314 -0.00046 -0.00359 -1.48630 D18 0.54045 -0.00003 -0.00297 -0.00043 -0.00341 0.53704 D19 -0.52216 -0.00001 -0.00090 -0.00100 -0.00190 -0.52406 D20 1.58855 0.00001 -0.00161 -0.00039 -0.00199 1.58655 D21 -2.67148 -0.00002 -0.00144 -0.00036 -0.00181 -2.67329 D22 2.68977 -0.00002 -0.00243 -0.00107 -0.00350 2.68627 D23 -1.48271 0.00000 -0.00314 -0.00046 -0.00359 -1.48630 D24 0.54045 -0.00003 -0.00297 -0.00043 -0.00341 0.53704 D25 0.73159 0.00005 0.00232 0.00138 0.00371 0.73530 D26 -1.36770 0.00003 0.00267 0.00091 0.00358 -1.36413 D27 2.89055 0.00001 0.00238 0.00072 0.00311 2.89366 D28 -1.36770 0.00003 0.00267 0.00091 0.00358 -1.36413 D29 2.81619 0.00001 0.00302 0.00044 0.00344 2.81963 D30 0.79126 -0.00001 0.00273 0.00025 0.00298 0.79424 D31 2.89055 0.00001 0.00238 0.00072 0.00311 2.89366 D32 0.79126 -0.00001 0.00273 0.00025 0.00298 0.79424 D33 -1.23367 -0.00003 0.00244 0.00007 0.00251 -1.23116 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006491 0.001800 NO RMS Displacement 0.002243 0.001200 NO Predicted change in Energy=-1.706760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252177 0.723933 0.118300 2 1 0 -2.202877 1.221653 0.296242 3 6 0 -1.252170 -0.723945 -0.118303 4 1 0 -2.202865 -1.221673 -0.296247 5 6 0 -0.105618 -1.423480 -0.092431 6 1 0 -0.107789 -2.502078 -0.234221 7 6 0 -0.105631 1.423479 0.092432 8 1 0 -0.107812 2.502077 0.234221 9 6 0 1.203482 0.736301 -0.224890 10 6 0 1.203488 -0.736290 0.224894 11 1 0 1.370209 0.789301 -1.314637 12 1 0 2.044960 1.267682 0.235092 13 1 0 1.370213 -0.789288 1.314641 14 1 0 2.044972 -1.267664 -0.235087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087759 0.000000 3 C 1.467083 2.204777 0.000000 4 H 2.204777 2.514138 1.087759 0.000000 5 C 2.443437 3.397983 1.343354 2.116769 0.000000 6 H 3.441082 4.305457 2.117735 2.456141 1.087880 7 C 1.343354 2.116769 2.443437 3.397983 2.852954 8 H 2.117735 2.456141 3.441082 4.305457 3.939124 9 C 2.479555 3.480004 2.859004 3.929625 2.529020 10 C 2.859004 3.929625 2.479555 3.480004 1.512178 11 H 2.989061 3.943197 3.255456 4.224688 2.927157 12 H 3.343712 4.248526 3.868143 4.952093 3.460435 13 H 3.255457 4.224689 2.989062 3.943197 2.135446 14 H 3.868143 4.952093 3.343712 4.248526 2.160941 6 7 8 9 10 6 H 0.000000 7 C 3.939124 0.000000 8 H 5.026032 1.087880 0.000000 9 C 3.493796 1.512178 2.246828 0.000000 10 C 2.246828 2.529020 3.493796 1.539750 0.000000 11 H 3.766291 2.135446 2.741735 1.103701 2.173793 12 H 4.366425 2.160941 2.481563 1.096373 2.173496 13 H 2.741734 2.927157 3.766291 2.173793 1.103701 14 H 2.481563 3.460435 4.366425 2.173496 1.096373 11 12 13 14 11 H 0.000000 12 H 1.756644 0.000000 13 H 3.066764 2.419057 0.000000 14 H 2.419057 2.578575 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 1.260293 -0.726137 0.103956 2 1 0 2.210991 -1.227284 0.272017 3 6 0 1.260292 0.726138 -0.103956 4 1 0 2.210990 1.227286 -0.272017 5 6 0 0.113743 1.425029 -0.064251 6 1 0 0.115918 2.506221 -0.184674 7 6 0 0.113745 -1.425029 0.064251 8 1 0 0.115921 -2.506221 0.184674 9 6 0 -1.195365 -0.731703 -0.239415 10 6 0 -1.195366 0.731702 0.239415 11 1 0 -1.362091 -0.763132 -1.329997 12 1 0 -2.036846 -1.272077 0.209964 13 1 0 -1.362092 0.763130 1.329997 14 1 0 -2.036847 1.272075 -0.209964 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548306 5.0408625 2.6736314 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 218.5575201220 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\ksg115\Desktop\Y3 Comp Lab\Exercise 2\cyclohexadiene opt (displ) b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000133 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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 0.000030018 0.000091896 0.000009821 2 1 -0.000004131 -0.000007439 0.000002026 3 6 0.000030019 -0.000091894 -0.000009820 4 1 -0.000004131 0.000007439 -0.000002025 5 6 -0.000053509 -0.000003548 -0.000023676 6 1 0.000000062 -0.000007467 0.000005733 7 6 -0.000053512 0.000003536 0.000023675 8 1 0.000000065 0.000007469 -0.000005736 9 6 0.000044842 -0.000043764 -0.000053355 10 6 0.000044841 0.000043767 0.000053362 11 1 -0.000010251 -0.000001125 0.000033808 12 1 -0.000007030 0.000006421 -0.000005823 13 1 -0.000010251 0.000001132 -0.000033810 14 1 -0.000007032 -0.000006424 0.000005822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091896 RMS 0.000031766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070580 RMS 0.000013977 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= -1.70D-06 DEPred=-1.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3439D+00 4.7953D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02230 0.02345 0.03814 0.04225 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09582 0.12025 Eigenvalues --- 0.12290 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28063 0.30974 0.31660 Eigenvalues --- 0.32383 0.32888 0.32980 0.33235 0.35140 Eigenvalues --- 0.35141 0.35177 0.35215 0.38145 0.53655 Eigenvalues --- 0.55703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.65490471D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25502 -0.28634 0.01577 0.05135 -0.03581 Iteration 1 RMS(Cart)= 0.00076767 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000652 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 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R3 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R4 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R5 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R6 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 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 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R11 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R12 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 A1 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A2 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A3 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A4 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A5 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A6 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A8 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 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 0.00002 0.00010 2.07114 A13 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A14 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A15 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A16 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A19 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A23 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 0.19991 0.00000 0.00061 0.00006 0.00067 0.20058 D2 -2.92155 0.00000 0.00064 0.00001 0.00065 -2.92091 D3 -2.92155 0.00000 0.00064 0.00001 0.00065 -2.92091 D4 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D5 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D6 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D7 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D8 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D9 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D10 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D11 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D12 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D13 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52509 D14 1.58655 0.00000 -0.00100 -0.00020 -0.00120 1.58536 D15 -2.67329 -0.00001 -0.00082 -0.00023 -0.00105 -2.67434 D16 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D17 -1.48630 0.00000 -0.00106 -0.00005 -0.00111 -1.48742 D18 0.53704 0.00000 -0.00089 -0.00008 -0.00096 0.53607 D19 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52509 D20 1.58655 0.00000 -0.00100 -0.00020 -0.00120 1.58536 D21 -2.67329 -0.00001 -0.00082 -0.00023 -0.00105 -2.67434 D22 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D23 -1.48630 0.00000 -0.00106 -0.00005 -0.00111 -1.48742 D24 0.53704 0.00000 -0.00089 -0.00008 -0.00096 0.53607 D25 0.73530 0.00001 0.00142 0.00011 0.00153 0.73683 D26 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D27 2.89366 0.00000 0.00129 0.00017 0.00146 2.89512 D28 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D29 2.81963 0.00000 0.00152 0.00027 0.00179 2.82143 D30 0.79424 0.00000 0.00134 0.00025 0.00159 0.79583 D31 2.89366 0.00000 0.00129 0.00017 0.00146 2.89512 D32 0.79424 0.00000 0.00134 0.00025 0.00159 0.79583 D33 -1.23116 0.00000 0.00117 0.00023 0.00139 -1.22977 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002570 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-5.040652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252026 0.723935 0.118654 2 1 0 -2.202729 1.221458 0.297141 3 6 0 -1.252019 -0.723946 -0.118656 4 1 0 -2.202717 -1.221478 -0.297146 5 6 0 -0.105485 -1.423476 -0.092752 6 1 0 -0.107514 -2.502031 -0.234928 7 6 0 -0.105498 1.423476 0.092752 8 1 0 -0.107537 2.502030 0.234928 9 6 0 1.203435 0.736131 -0.225304 10 6 0 1.203441 -0.736120 0.225307 11 1 0 1.369234 0.788433 -1.315173 12 1 0 2.045275 1.267750 0.233732 13 1 0 1.369238 -0.788421 1.315177 14 1 0 2.045287 -1.267732 -0.233727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.467200 2.204843 0.000000 4 H 2.204843 2.514182 1.087760 0.000000 5 C 2.443486 3.397959 1.343337 2.116828 0.000000 6 H 3.441190 4.305507 2.117781 2.456331 1.087887 7 C 1.343337 2.116828 2.443486 3.397959 2.852989 8 H 2.117781 2.456331 3.441190 4.305507 3.939160 9 C 2.479464 3.480006 2.858750 3.929282 2.528783 10 C 2.858750 3.929282 2.479464 3.480006 1.512252 11 H 2.988482 3.942840 3.254215 4.223145 2.926030 12 H 3.343826 4.248729 3.868227 4.952123 3.460500 13 H 3.254215 4.223145 2.988482 3.942840 2.135502 14 H 3.868227 4.952123 3.343826 4.248729 2.161007 6 7 8 9 10 6 H 0.000000 7 C 3.939160 0.000000 8 H 5.026072 1.087887 0.000000 9 C 3.493476 1.512252 2.246967 0.000000 10 C 2.246967 2.528783 3.493476 1.539666 0.000000 11 H 3.764953 2.135502 2.742277 1.103649 2.173667 12 H 4.366394 2.161007 2.481542 1.096371 2.173534 13 H 2.742277 2.926030 3.764953 2.173667 1.103649 14 H 2.481542 3.460500 4.366394 2.173534 1.096371 11 12 13 14 11 H 0.000000 12 H 1.756668 0.000000 13 H 3.066791 2.419584 0.000000 14 H 2.419584 2.578214 1.756668 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 1.260196 -0.726165 0.104181 2 1 0 2.210896 -1.227155 0.272704 3 6 0 1.260196 0.726165 -0.104181 4 1 0 2.210896 1.227156 -0.272704 5 6 0 0.113664 1.425044 -0.064320 6 1 0 0.115699 2.506222 -0.184940 7 6 0 0.113665 -1.425044 0.064320 8 1 0 0.115700 -2.506222 0.184940 9 6 0 -1.195264 -0.731482 -0.239954 10 6 0 -1.195265 0.731481 0.239954 11 1 0 -1.361063 -0.762019 -1.330650 12 1 0 -2.037108 -1.272154 0.208378 13 1 0 -1.361063 0.762018 1.330650 14 1 0 -2.037108 1.272153 -0.208378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411550 2.6739986 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 218.5609321654 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\ksg115\Desktop\Y3 Comp Lab\Exercise 2\cyclohexadiene opt (displ) b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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 0.000007759 0.000016540 0.000001045 2 1 -0.000001280 -0.000001982 -0.000001832 3 6 0.000007759 -0.000016540 -0.000001044 4 1 -0.000001280 0.000001983 0.000001833 5 6 -0.000016640 -0.000000081 0.000000850 6 1 -0.000001310 0.000000259 0.000003142 7 6 -0.000016641 0.000000079 -0.000000852 8 1 -0.000001310 -0.000000258 -0.000003143 9 6 0.000018379 -0.000010467 -0.000007181 10 6 0.000018379 0.000010467 0.000007183 11 1 -0.000001366 0.000002009 0.000004205 12 1 -0.000005541 -0.000000652 -0.000001002 13 1 -0.000001366 -0.000002006 -0.000004205 14 1 -0.000005542 0.000000650 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018379 RMS 0.000007521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012407 RMS 0.000003224 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= -6.47D-08 DEPred=-5.04D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.15D-03 DXMaxT set to 7.99D-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 --- 0.06012 0.08890 0.09322 0.09411 0.12022 Eigenvalues --- 0.12095 0.15939 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28049 0.30974 0.31366 Eigenvalues --- 0.32326 0.32383 0.32888 0.33384 0.35031 Eigenvalues --- 0.35141 0.35162 0.35177 0.35448 0.53654 Eigenvalues --- 0.54555 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: 1.07342 -0.08586 0.00880 -0.00356 0.00721 Iteration 1 RMS(Cart)= 0.00021161 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 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 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R3 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R6 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 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 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R11 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A4 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A5 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A8 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 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 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A16 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A23 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D2 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D4 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D5 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D6 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D7 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D8 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D9 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D10 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D11 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D12 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D13 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D14 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D20 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D21 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D22 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D23 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D24 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D25 0.73683 0.00000 -0.00037 -0.00002 -0.00040 0.73643 D26 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D27 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D28 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D29 2.82143 0.00000 -0.00049 0.00003 -0.00046 2.82096 D30 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79536 D31 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D32 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79536 D33 -1.22977 0.00000 -0.00041 -0.00005 -0.00046 -1.23023 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.753064D-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) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3433 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3433 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0879 -DE/DX = 0.0 ! ! R7 R(5,10) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5397 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0964 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5486 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7261 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.7151 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.5486 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7151 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7261 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.8079 -DE/DX = 0.0 ! ! A8 A(3,5,10) 120.4049 -DE/DX = 0.0 ! ! A9 A(6,5,10) 118.6676 -DE/DX = 0.0 ! ! A10 A(1,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(1,7,9) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.6676 -DE/DX = 0.0 ! ! A13 A(7,9,10) 111.9048 -DE/DX = 0.0 ! ! A14 A(7,9,11) 108.4323 -DE/DX = 0.0 ! ! A15 A(7,9,12) 110.8645 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.5317 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9451 -DE/DX = 0.0 ! ! A18 A(11,9,12) 105.9696 -DE/DX = 0.0 ! ! A19 A(5,10,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(5,10,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(5,10,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,10,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,10,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 11.4925 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 13.7962 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -0.917 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -176.8888 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 177.9059 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) 1.9342 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 177.9059 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) 1.9342 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.917 -DE/DX = 0.0 ! ! D12 D(4,3,5,10) -176.8888 -DE/DX = 0.0 ! ! D13 D(3,5,10,9) -30.0857 -DE/DX = 0.0 ! ! D14 D(3,5,10,13) 90.8343 -DE/DX = 0.0 ! ! D15 D(3,5,10,14) -153.2282 -DE/DX = 0.0 ! ! D16 D(6,5,10,9) 153.8574 -DE/DX = 0.0 ! ! D17 D(6,5,10,13) -85.2226 -DE/DX = 0.0 ! ! D18 D(6,5,10,14) 30.7148 -DE/DX = 0.0 ! ! D19 D(1,7,9,10) -30.0857 -DE/DX = 0.0 ! ! D20 D(1,7,9,11) 90.8343 -DE/DX = 0.0 ! ! D21 D(1,7,9,12) -153.2282 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 153.8574 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -85.2226 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 30.7148 -DE/DX = 0.0 ! ! D25 D(7,9,10,5) 42.217 -DE/DX = 0.0 ! ! D26 D(7,9,10,13) -78.0636 -DE/DX = 0.0 ! ! D27 D(7,9,10,14) 165.8782 -DE/DX = 0.0 ! ! D28 D(11,9,10,5) -78.0636 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 161.6558 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 45.5976 -DE/DX = 0.0 ! ! D31 D(12,9,10,5) 165.8782 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) 45.5976 -DE/DX = 0.0 ! ! D33 D(12,9,10,14) -70.4606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252026 0.723935 0.118654 2 1 0 -2.202729 1.221458 0.297141 3 6 0 -1.252019 -0.723946 -0.118656 4 1 0 -2.202717 -1.221478 -0.297146 5 6 0 -0.105485 -1.423476 -0.092752 6 1 0 -0.107514 -2.502031 -0.234928 7 6 0 -0.105498 1.423476 0.092752 8 1 0 -0.107537 2.502030 0.234928 9 6 0 1.203435 0.736131 -0.225304 10 6 0 1.203441 -0.736120 0.225307 11 1 0 1.369234 0.788433 -1.315173 12 1 0 2.045275 1.267750 0.233732 13 1 0 1.369238 -0.788421 1.315177 14 1 0 2.045287 -1.267732 -0.233727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.467200 2.204843 0.000000 4 H 2.204843 2.514182 1.087760 0.000000 5 C 2.443486 3.397959 1.343337 2.116828 0.000000 6 H 3.441190 4.305507 2.117781 2.456331 1.087887 7 C 1.343337 2.116828 2.443486 3.397959 2.852989 8 H 2.117781 2.456331 3.441190 4.305507 3.939160 9 C 2.479464 3.480006 2.858750 3.929282 2.528783 10 C 2.858750 3.929282 2.479464 3.480006 1.512252 11 H 2.988482 3.942840 3.254215 4.223145 2.926030 12 H 3.343826 4.248729 3.868227 4.952123 3.460500 13 H 3.254215 4.223145 2.988482 3.942840 2.135502 14 H 3.868227 4.952123 3.343826 4.248729 2.161007 6 7 8 9 10 6 H 0.000000 7 C 3.939160 0.000000 8 H 5.026072 1.087887 0.000000 9 C 3.493476 1.512252 2.246967 0.000000 10 C 2.246967 2.528783 3.493476 1.539666 0.000000 11 H 3.764953 2.135502 2.742277 1.103649 2.173667 12 H 4.366394 2.161007 2.481542 1.096371 2.173534 13 H 2.742277 2.926030 3.764953 2.173667 1.103649 14 H 2.481542 3.460500 4.366394 2.173534 1.096371 11 12 13 14 11 H 0.000000 12 H 1.756668 0.000000 13 H 3.066791 2.419584 0.000000 14 H 2.419584 2.578214 1.756668 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 1.260196 -0.726165 0.104181 2 1 0 2.210896 -1.227155 0.272704 3 6 0 1.260196 0.726165 -0.104181 4 1 0 2.210896 1.227156 -0.272704 5 6 0 0.113664 1.425044 -0.064320 6 1 0 0.115699 2.506222 -0.184940 7 6 0 0.113665 -1.425044 0.064320 8 1 0 0.115700 -2.506222 0.184940 9 6 0 -1.195264 -0.731482 -0.239954 10 6 0 -1.195265 0.731481 0.239954 11 1 0 -1.361063 -0.762019 -1.330650 12 1 0 -2.037108 -1.272154 0.208378 13 1 0 -1.361063 0.762018 1.330650 14 1 0 -2.037108 1.272153 -0.208378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411550 2.6739986 ********************************************************************** 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 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11373 0.10152 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 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 0.00254 0.00299 -0.00823 7 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 8 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -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 0.00112 -0.00184 0.11375 -0.10149 0.69262 19 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 20 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 21 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 22 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 23 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 24 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 25 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 26 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 27 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 28 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 29 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 30 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 31 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 32 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 33 4 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 34 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 35 5 C 1S 0.02271 -0.02480 0.69239 -0.69407 -0.11409 36 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 37 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 38 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 39 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 40 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 41 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 42 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 43 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 44 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 45 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 46 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 47 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 48 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 49 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 50 6 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 51 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 52 7 C 1S 0.02271 0.02480 0.69225 0.69422 -0.11409 53 2S 0.00084 0.00113 0.03443 0.03454 -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 -0.01049 -0.01073 0.00523 58 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 59 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 60 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 61 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 62 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 63 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 64 4XY 0.00007 0.00012 0.00011 0.00008 -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 0.00095 0.00109 0.00008 69 9 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 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 0.00280 0.00302 -0.00067 75 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 76 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 77 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -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 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 85 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 86 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 87 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 88 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 89 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 90 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 91 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 92 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 93 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 94 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 95 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 96 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 97 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 98 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 99 11 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 101 12 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 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 0.69476 -0.09472 0.10589 0.07315 0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 -0.15889 3 2PX -0.00018 -0.05350 -0.00091 0.06342 0.00987 4 2PY 0.00030 0.02014 -0.03760 0.08558 0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 -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 -0.04174 -0.07658 17 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 18 3 C 1S -0.69476 -0.09472 0.10589 -0.07316 -0.07804 19 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 20 2PX 0.00018 -0.05350 -0.00091 -0.06342 -0.00987 21 2PY 0.00030 -0.02014 0.03760 0.08558 0.09619 22 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 23 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 24 3PX -0.00370 -0.00463 -0.00865 0.01138 0.02713 25 3PY -0.00300 -0.00393 0.00713 0.02163 0.03018 26 3PZ 0.00070 0.00060 -0.00036 -0.00231 -0.00820 27 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 28 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 29 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 30 4XY 0.00015 -0.00048 -0.00095 -0.00506 0.00048 31 4XZ -0.00001 -0.00140 0.00130 -0.00131 -0.00073 32 4YZ 0.00008 -0.00181 0.00267 0.00033 0.00010 33 4 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 34 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 35 5 C 1S 0.10186 -0.09271 0.01519 -0.12679 -0.01449 36 2S 0.00550 0.17663 -0.02993 0.24689 0.02807 37 2PX 0.00015 0.01119 -0.10978 0.02206 0.16967 38 2PY -0.00014 -0.05461 0.01063 -0.02039 -0.00572 39 2PZ -0.00001 0.00629 0.01062 0.00578 -0.03167 40 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 41 3PX -0.00095 -0.00119 -0.01982 -0.00003 0.04194 42 3PY 0.00296 -0.00356 0.00227 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-0.00060 -0.00032 -0.00001 -0.00007 0.00003 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00016 0.00030 -0.00002 -0.00003 -0.00001 99 11 H 1S 0.00007 0.06164 -0.00095 -0.00097 0.00747 100 2S 0.00006 0.06228 -0.00265 -0.00250 0.00708 101 12 H 1S 0.01430 0.00988 0.00210 -0.00046 -0.00071 102 2S 0.01458 0.01045 0.00285 -0.00039 -0.00171 103 13 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 104 2S -0.00496 -0.00932 -0.00018 -0.00045 0.00091 105 14 H 1S -0.00251 0.00000 0.00001 0.00006 0.00000 106 2S -0.00987 0.00000 0.00027 0.00018 -0.00022 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 C 1S 0.00000 0.00000 -0.00003 2.05057 85 2S 0.00000 0.00000 0.00050 -0.01171 0.30585 86 2PX 0.00109 0.00005 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00105 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00029 0.00000 0.00000 89 3S 0.00000 0.00000 0.00028 -0.03405 0.22795 90 3PX 0.00070 0.00009 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00016 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 93 4XX 0.00000 0.00000 -0.00002 -0.00134 -0.00191 94 4YY 0.00000 0.00000 -0.00003 -0.00123 -0.00378 95 4ZZ 0.00000 0.00000 -0.00001 -0.00141 -0.00045 96 4XY -0.00016 0.00002 0.00000 0.00000 0.00000 97 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 99 11 H 1S 0.00000 0.00037 0.00002 0.00000 -0.00014 100 2S 0.00000 0.00012 0.00001 0.00013 -0.00241 101 12 H 1S 0.00263 0.00158 0.00071 0.00000 -0.00012 102 2S 0.00056 0.00035 0.00015 0.00013 -0.00208 103 13 H 1S 0.00000 0.00000 0.00007 -0.00159 0.02636 104 2S 0.00001 -0.00002 0.00021 -0.00043 0.00858 105 14 H 1S 0.00005 0.00000 0.00000 -0.00170 0.02778 106 2S 0.00022 0.00000 -0.00001 -0.00067 0.01076 86 87 88 89 90 86 2PX 0.39556 87 2PY 0.00000 0.38813 88 2PZ 0.00000 0.00000 0.40177 89 3S 0.00000 0.00000 0.00000 0.28464 90 3PX 0.10393 0.00000 0.00000 0.00000 0.09149 91 3PY 0.00000 0.09597 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10449 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00046 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00295 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 -0.00018 -0.00031 -0.00169 -0.00020 100 2S -0.00002 -0.00264 -0.00530 -0.00623 -0.00042 101 12 H 1S -0.00008 -0.00042 0.00000 -0.00231 -0.00033 102 2S -0.00110 -0.00629 0.00001 -0.00715 -0.00133 103 13 H 1S 0.00195 0.00003 0.09365 0.03058 0.00176 104 2S 0.00112 0.00002 0.06135 0.00317 0.00127 105 14 H 1S 0.05708 0.02347 0.01731 0.03186 0.03594 106 2S 0.03650 0.01576 0.01169 0.00795 0.03430 91 92 93 94 95 91 3PY 0.07637 92 3PZ 0.00000 0.08499 93 4XX 0.00000 0.00000 0.00125 94 4YY 0.00000 0.00000 -0.00002 0.00120 95 4ZZ 0.00000 0.00000 -0.00020 -0.00020 0.00192 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 100 2S -0.00496 -0.00932 -0.00018 -0.00045 0.00091 101 12 H 1S -0.00251 0.00000 0.00001 0.00006 0.00000 102 2S -0.00987 0.00000 0.00027 0.00018 -0.00022 103 13 H 1S 0.00007 0.06164 -0.00095 -0.00097 0.00747 104 2S 0.00006 0.06228 -0.00265 -0.00250 0.00708 105 14 H 1S 0.01430 0.00988 0.00210 -0.00046 -0.00071 106 2S 0.01458 0.01045 0.00285 -0.00039 -0.00171 96 97 98 99 100 96 4XY 0.00130 97 4XZ 0.00000 0.00072 98 4YZ 0.00000 0.00000 0.00058 99 11 H 1S 0.00000 0.00000 0.00007 0.21337 100 2S 0.00001 -0.00002 0.00021 0.11382 0.16548 101 12 H 1S 0.00005 0.00000 0.00000 -0.00046 -0.00766 102 2S 0.00022 0.00000 -0.00001 -0.00741 -0.02222 103 13 H 1S 0.00000 0.00037 0.00002 0.00000 0.00047 104 2S 0.00000 0.00012 0.00001 0.00047 0.00576 105 14 H 1S 0.00263 0.00158 0.00071 -0.00002 -0.00118 106 2S 0.00056 0.00035 0.00015 -0.00090 -0.00487 101 102 103 104 105 101 12 H 1S 0.21525 102 2S 0.11367 0.15703 103 13 H 1S -0.00002 -0.00090 0.21337 104 2S -0.00118 -0.00487 0.11382 0.16548 105 14 H 1S 0.00000 -0.00005 -0.00046 -0.00766 0.21525 106 2S -0.00005 0.00002 -0.00741 -0.02222 0.11367 106 106 2S 0.15703 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 0.20061 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 1.99184 19 2S 0.70864 20 2PX 0.75978 21 2PY 0.73306 22 2PZ 0.57774 23 3S 0.50231 24 3PX 0.20188 25 3PY 0.20061 26 3PZ 0.43060 27 4XX 0.01005 28 4YY 0.00173 29 4ZZ -0.02346 30 4XY 0.01195 31 4XZ 0.00384 32 4YZ 0.00534 33 4 H 1S 0.53343 34 2S 0.34384 35 5 C 1S 1.99186 36 2S 0.70786 37 2PX 0.74277 38 2PY 0.73833 39 2PZ 0.56638 40 3S 0.53291 41 3PX 0.18346 42 3PY 0.23508 43 3PZ 0.41582 44 4XX 0.00014 45 4YY 0.01411 46 4ZZ -0.02353 47 4XY 0.00951 48 4XZ 0.00646 49 4YZ 0.00195 50 6 H 1S 0.53225 51 2S 0.34174 52 7 C 1S 1.99186 53 2S 0.70786 54 2PX 0.74277 55 2PY 0.73833 56 2PZ 0.56638 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 C 1S 1.99208 85 2S 0.68029 86 2PX 0.70624 87 2PY 0.69363 88 2PZ 0.71189 89 3S 0.59795 90 3PX 0.30105 91 3PY 0.25606 92 3PZ 0.33246 93 4XX 0.00163 94 4YY -0.00285 95 4ZZ 0.00724 96 4XY 0.01051 97 4XZ 0.00561 98 4YZ 0.00492 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.361585 0.435981 -0.047882 -0.032211 0.005068 2 H 0.361585 0.614979 -0.047882 -0.005102 0.005827 -0.000167 3 C 0.435981 -0.047882 4.826546 0.361585 0.665112 -0.035830 4 H -0.047882 -0.005102 0.361585 0.614979 -0.050021 -0.008026 5 C -0.032211 0.005827 0.665112 -0.050021 4.934232 0.361438 6 H 0.005068 -0.000167 -0.035830 -0.008026 0.361438 0.600692 7 C 0.665112 -0.050021 -0.032211 0.005827 -0.039849 0.000278 8 H -0.035830 -0.008026 0.005068 -0.000167 0.000278 0.000013 9 C -0.035436 0.006482 -0.027372 -0.000093 -0.028050 0.003777 10 C -0.027372 -0.000093 -0.035436 0.006482 0.371965 -0.051529 11 H -0.007369 -0.000178 0.003809 0.000007 0.001472 0.000035 12 H 0.003142 -0.000148 0.000777 0.000009 0.003799 -0.000140 13 H 0.003809 0.000007 -0.007369 -0.000178 -0.041263 0.002543 14 H 0.000777 0.000009 0.003142 -0.000148 -0.029602 -0.004162 7 8 9 10 11 12 1 C 0.665112 -0.035830 -0.035436 -0.027372 -0.007369 0.003142 2 H -0.050021 -0.008026 0.006482 -0.000093 -0.000178 -0.000148 3 C -0.032211 0.005068 -0.027372 -0.035436 0.003809 0.000777 4 H 0.005827 -0.000167 -0.000093 0.006482 0.000007 0.000009 5 C -0.039849 0.000278 -0.028050 0.371965 0.001472 0.003799 6 H 0.000278 0.000013 0.003777 -0.051529 0.000035 -0.000140 7 C 4.934232 0.361438 0.371965 -0.028050 -0.041263 -0.029602 8 H 0.361438 0.600692 -0.051529 0.003777 0.002543 -0.004162 9 C 0.371965 -0.051529 5.031065 0.372943 0.359874 0.364904 10 C -0.028050 0.003777 0.372943 5.031065 -0.036899 -0.032908 11 H -0.041263 0.002543 0.359874 -0.036899 0.606489 -0.037742 12 H -0.029602 -0.004162 0.364904 -0.032908 -0.037742 0.599606 13 H 0.001472 0.000035 -0.036899 0.359874 0.006698 -0.006978 14 H 0.003799 -0.000140 -0.032908 0.364904 -0.006978 -0.000081 13 14 1 C 0.003809 0.000777 2 H 0.000007 0.000009 3 C -0.007369 0.003142 4 H -0.000178 -0.000148 5 C -0.041263 -0.029602 6 H 0.002543 -0.004162 7 C 0.001472 0.003799 8 H 0.000035 -0.000140 9 C -0.036899 -0.032908 10 C 0.359874 0.364904 11 H 0.006698 -0.006978 12 H -0.006978 -0.000081 13 H 0.606489 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 H 0.122730 3 C -0.115919 4 H 0.122730 5 C -0.123125 6 H 0.126011 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 C -0.298724 11 H 0.149503 12 H 0.139525 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 3 C 0.006810 5 C 0.002886 7 C 0.002886 9 C -0.009696 10 C -0.009696 Electronic spatial extent (au): = 508.2422 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= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 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= 2.185609321654D+02 E-N=-9.769113073454D+02 KE= 2.310703019627D+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 1.201253 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 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482374 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 2.225639 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 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 2.671701 55 V 0.851674 2.756100 56 V 0.865269 2.638507 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 2.506159 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852887 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389472 3.743273 92 V 2.520274 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 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703019627D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C6H8|KSG115|12-Dec -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-1.2520262095,0.72 3935007,0.1186535288|H,-2.2027286742,1.2214580419,0.2971413754|C,-1.25 20194113,-0.7239461779,-0.1186559342|H,-2.2027169657,-1.2214777636,-0. 2971461026|C,-0.1054850341,-1.4234763954,-0.0927517511|H,-0.1075144354 ,-2.5020312748,-0.2349275888|C,-0.1054980509,1.4234755219,0.092752194| H,-0.1075374819,2.5020303737,0.2349280863|C,1.2034345848,0.7361307257, -0.2253035824|C,1.2034406613,-0.7361198437,0.2253071831|H,1.3692343658 ,0.7884328713,-1.3151732018|H,2.0452751938,1.2677502319,0.2337321518|H ,1.3692383088,-0.7884205528,1.3151771968|H,2.0452871484,-1.2677317652, -0.2337265553||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD =2.582e-009|RMSF=7.521e-006|Dipole=0.1485158,0.0000007,0.0000002|Quadr upole=1.1522422,0.8934989,-2.0457411,0.0000007,0.0000023,0.357238|PG=C 01 [X(C6H8)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:43:47 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\cyclohexadiene opt (displ) b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2520262095,0.723935007,0.1186535288 H,0,-2.2027286742,1.2214580419,0.2971413754 C,0,-1.2520194113,-0.7239461779,-0.1186559342 H,0,-2.2027169657,-1.2214777636,-0.2971461026 C,0,-0.1054850341,-1.4234763954,-0.0927517511 H,0,-0.1075144354,-2.5020312748,-0.2349275888 C,0,-0.1054980509,1.4234755219,0.092752194 H,0,-0.1075374819,2.5020303737,0.2349280863 C,0,1.2034345848,0.7361307257,-0.2253035824 C,0,1.2034406613,-0.7361198437,0.2253071831 H,0,1.3692343658,0.7884328713,-1.3151732018 H,0,2.0452751938,1.2677502319,0.2337321518 H,0,1.3692383088,-0.7884205528,1.3151771968 H,0,2.0452871484,-1.2677317652,-0.2337265553 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) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3433 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0878 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3433 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.5397 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.5486 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.7151 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.5486 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.7151 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.8079 calculate D2E/DX2 analytically ! ! A8 A(3,5,10) 120.4049 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 120.4049 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.6676 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 111.9048 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 108.4323 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 110.8645 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.5317 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 105.9696 calculate D2E/DX2 analytically ! ! A19 A(5,10,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(5,10,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(5,10,14) 110.8645 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 109.5317 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 105.9696 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 11.4925 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -167.3557 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 13.7962 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -0.917 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -176.8888 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 177.9059 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,9) 1.9342 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 177.9059 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,10) 1.9342 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.917 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,10) -176.8888 calculate D2E/DX2 analytically ! ! D13 D(3,5,10,9) -30.0857 calculate D2E/DX2 analytically ! ! D14 D(3,5,10,13) 90.8343 calculate D2E/DX2 analytically ! ! D15 D(3,5,10,14) -153.2282 calculate D2E/DX2 analytically ! ! D16 D(6,5,10,9) 153.8574 calculate D2E/DX2 analytically ! ! D17 D(6,5,10,13) -85.2226 calculate D2E/DX2 analytically ! ! D18 D(6,5,10,14) 30.7148 calculate D2E/DX2 analytically ! ! D19 D(1,7,9,10) -30.0857 calculate D2E/DX2 analytically ! ! D20 D(1,7,9,11) 90.8343 calculate D2E/DX2 analytically ! ! D21 D(1,7,9,12) -153.2282 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) 153.8574 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) -85.2226 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) 30.7148 calculate D2E/DX2 analytically ! ! D25 D(7,9,10,5) 42.217 calculate D2E/DX2 analytically ! ! D26 D(7,9,10,13) -78.0636 calculate D2E/DX2 analytically ! ! D27 D(7,9,10,14) 165.8782 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,5) -78.0636 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 161.6558 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 45.5976 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,5) 165.8782 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,13) 45.5976 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,14) -70.4606 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 -1.252026 0.723935 0.118654 2 1 0 -2.202729 1.221458 0.297141 3 6 0 -1.252019 -0.723946 -0.118656 4 1 0 -2.202717 -1.221478 -0.297146 5 6 0 -0.105485 -1.423476 -0.092752 6 1 0 -0.107514 -2.502031 -0.234928 7 6 0 -0.105498 1.423476 0.092752 8 1 0 -0.107537 2.502030 0.234928 9 6 0 1.203435 0.736131 -0.225304 10 6 0 1.203441 -0.736120 0.225307 11 1 0 1.369234 0.788433 -1.315173 12 1 0 2.045275 1.267750 0.233732 13 1 0 1.369238 -0.788421 1.315177 14 1 0 2.045287 -1.267732 -0.233727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.467200 2.204843 0.000000 4 H 2.204843 2.514182 1.087760 0.000000 5 C 2.443486 3.397959 1.343337 2.116828 0.000000 6 H 3.441190 4.305507 2.117781 2.456331 1.087887 7 C 1.343337 2.116828 2.443486 3.397959 2.852989 8 H 2.117781 2.456331 3.441190 4.305507 3.939160 9 C 2.479464 3.480006 2.858750 3.929282 2.528783 10 C 2.858750 3.929282 2.479464 3.480006 1.512252 11 H 2.988482 3.942840 3.254215 4.223145 2.926030 12 H 3.343826 4.248729 3.868227 4.952123 3.460500 13 H 3.254215 4.223145 2.988482 3.942840 2.135502 14 H 3.868227 4.952123 3.343826 4.248729 2.161007 6 7 8 9 10 6 H 0.000000 7 C 3.939160 0.000000 8 H 5.026072 1.087887 0.000000 9 C 3.493476 1.512252 2.246967 0.000000 10 C 2.246967 2.528783 3.493476 1.539666 0.000000 11 H 3.764953 2.135502 2.742277 1.103649 2.173667 12 H 4.366394 2.161007 2.481542 1.096371 2.173534 13 H 2.742277 2.926030 3.764953 2.173667 1.103649 14 H 2.481542 3.460500 4.366394 2.173534 1.096371 11 12 13 14 11 H 0.000000 12 H 1.756668 0.000000 13 H 3.066791 2.419584 0.000000 14 H 2.419584 2.578214 1.756668 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 1.260196 -0.726165 0.104181 2 1 0 2.210896 -1.227155 0.272704 3 6 0 1.260196 0.726165 -0.104181 4 1 0 2.210896 1.227156 -0.272704 5 6 0 0.113664 1.425044 -0.064320 6 1 0 0.115699 2.506222 -0.184940 7 6 0 0.113665 -1.425044 0.064320 8 1 0 0.115700 -2.506222 0.184940 9 6 0 -1.195264 -0.731482 -0.239954 10 6 0 -1.195265 0.731481 0.239954 11 1 0 -1.361063 -0.762019 -1.330650 12 1 0 -2.037108 -1.272154 0.208378 13 1 0 -1.361063 0.762018 1.330650 14 1 0 -2.037108 1.272153 -0.208378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411550 2.6739986 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381425438478 -1.372252034567 0.196873522036 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 2.381425438478 -1.372252034567 0.196873522036 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 2.381425438478 -1.372252034567 0.196873522036 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381425438478 -1.372252034567 0.196873522036 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.177988286473 -2.318987242091 0.515335143902 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 4.177988286473 -2.318987242091 0.515335143902 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.381424876351 1.372252985651 -0.196873554126 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 2.381424876351 1.372252985651 -0.196873554126 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 2.381424876351 1.372252985651 -0.196873554126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.381424876351 1.372252985651 -0.196873554126 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.177987333682 2.318988936597 -0.515335173880 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 4.177987333682 2.318988936597 -0.515335173880 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 0.214794513106 2.692942406641 -0.121547959039 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 0.214794513106 2.692942406641 -0.121547959039 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 0.214794513106 2.692942406641 -0.121547959039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 0.214794513106 2.692942406641 -0.121547959039 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.218638597050 4.736072484537 -0.349485183469 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 0.218638597050 4.736072484537 -0.349485183469 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.214795603362 -2.692942326287 0.121548015918 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 0.214795603362 -2.692942326287 0.121548015918 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 0.214795603362 -2.692942326287 0.121548015918 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.214795603362 -2.692942326287 0.121548015918 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.218640498181 -4.736072387225 0.349485353223 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 0.218640498181 -4.736072387225 0.349485353223 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258722300076 -1.382300076821 -0.453446993667 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 -2.258722300076 -1.382300076821 -0.453446993667 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 -2.258722300076 -1.382300076821 -0.453446993667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258722300076 -1.382300076821 -0.453446993667 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.258722883882 1.382299167564 0.453446974383 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 C10 Shell 30 SP 3 bf 85 - 88 -2.258722883882 1.382299167564 0.453446974383 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 C10 Shell 31 SP 1 bf 89 - 92 -2.258722883882 1.382299167564 0.453446974383 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.258722883882 1.382299167564 0.453446974383 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.572036395438 -1.440006338243 -2.514564944605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.572036395438 -1.440006338243 -2.514564944605 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.849575864899 -2.404022977338 0.393777742681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.849575864899 -2.404022977338 0.393777742681 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.572037114897 1.440005403125 2.514564906974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.572037114897 1.440005403125 2.514564906974 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.849576824184 2.404021387553 -0.393777877865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.849576824184 2.404021387553 -0.393777877865 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 218.5609321654 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\ksg115\Desktop\Y3 Comp Lab\Exercise 2\cyclohexadiene opt (displ) 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=17066918. 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. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.41D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 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 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11373 0.10152 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 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 0.00254 0.00299 -0.00823 7 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 8 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -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 0.00112 -0.00184 0.11375 -0.10149 0.69262 19 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 20 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 21 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 22 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 23 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 24 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 25 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 26 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 27 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 28 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 29 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 30 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 31 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 32 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 33 4 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 34 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 35 5 C 1S 0.02271 -0.02480 0.69239 -0.69408 -0.11409 36 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 37 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 38 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 39 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 40 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 41 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 42 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 43 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 44 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 45 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 46 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 47 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 48 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 49 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 50 6 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 51 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 52 7 C 1S 0.02271 0.02480 0.69225 0.69422 -0.11409 53 2S 0.00084 0.00113 0.03443 0.03454 -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 -0.01049 -0.01073 0.00523 58 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 59 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 60 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 61 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 62 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 63 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 64 4XY 0.00007 0.00012 0.00011 0.00008 -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 0.00095 0.00109 0.00008 69 9 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 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 0.00280 0.00302 -0.00067 75 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 76 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 77 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -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 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 85 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 86 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 87 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 88 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 89 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 90 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 91 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 92 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 93 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 94 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 95 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 96 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 97 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 98 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 99 11 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 101 12 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 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 0.69476 -0.09472 0.10589 0.07315 0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 -0.15889 3 2PX -0.00018 -0.05350 -0.00091 0.06342 0.00987 4 2PY 0.00030 0.02014 -0.03760 0.08558 0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 -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 -0.04174 -0.07658 17 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 18 3 C 1S -0.69476 -0.09472 0.10589 -0.07316 -0.07804 19 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 20 2PX 0.00018 -0.05350 -0.00091 -0.06342 -0.00987 21 2PY 0.00030 -0.02014 0.03760 0.08558 0.09619 22 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 23 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 24 3PX -0.00370 -0.00463 -0.00865 0.01138 0.02713 25 3PY -0.00300 -0.00393 0.00713 0.02163 0.03018 26 3PZ 0.00070 0.00060 -0.00036 -0.00231 -0.00820 27 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 28 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 29 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 30 4XY 0.00015 -0.00048 -0.00095 -0.00506 0.00048 31 4XZ -0.00001 -0.00140 0.00130 -0.00131 -0.00073 32 4YZ 0.00008 -0.00181 0.00267 0.00033 0.00010 33 4 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 34 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 35 5 C 1S 0.10186 -0.09271 0.01519 -0.12679 -0.01449 36 2S 0.00550 0.17663 -0.02993 0.24689 0.02807 37 2PX 0.00015 0.01119 -0.10978 0.02206 0.16967 38 2PY -0.00014 -0.05461 0.01063 -0.02039 -0.00572 39 2PZ -0.00001 0.00629 0.01062 0.00578 -0.03167 40 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 41 3PX -0.00095 -0.00119 -0.01982 -0.00003 0.04194 42 3PY 0.00296 -0.00356 0.00227 0.00034 -0.00748 43 3PZ -0.00020 0.00043 0.00185 0.00085 -0.00809 44 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 45 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 46 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 47 4XY -0.00005 -0.00075 0.00968 -0.00131 -0.00816 48 4XZ -0.00003 -0.00183 -0.00154 -0.00233 0.00231 49 4YZ -0.00001 -0.00156 -0.00077 -0.00205 0.00182 50 6 H 1S -0.00006 0.03672 -0.00650 0.07585 0.00979 51 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 52 7 C 1S -0.10186 -0.09271 0.01519 0.12679 0.01449 53 2S -0.00550 0.17663 -0.02993 -0.24689 -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 -0.01062 0.00578 -0.03167 57 3S 0.00799 0.11312 -0.02379 -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 0.00194 -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 -0.00650 -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 -0.12107 0.20646 71 2PX -0.00004 0.03693 -0.02490 -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 0.18364 -0.10490 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 C 1S -0.00186 -0.08894 -0.11096 -0.06272 0.10245 85 2S -0.00027 0.16567 0.21507 0.12107 -0.20646 86 2PX 0.00004 0.03693 -0.02490 0.04252 0.01910 87 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 88 2PZ 0.00001 -0.01382 -0.01052 -0.00032 -0.04015 89 3S 0.00313 0.13095 0.18364 0.10490 -0.20506 90 3PX 0.00096 0.00843 -0.01144 0.00690 0.00975 91 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 92 3PZ -0.00051 0.00131 -0.00140 0.00217 -0.01682 93 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 94 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 95 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 96 4XY 0.00000 0.00029 -0.00218 0.00385 0.00312 97 4XZ -0.00002 -0.00126 0.00145 -0.00135 -0.00163 98 4YZ 0.00004 0.00109 0.00195 -0.00305 0.00532 99 11 H 1S 0.00009 0.04333 0.06717 -0.03748 0.09614 100 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 101 12 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 102 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 103 13 H 1S -0.00009 0.04333 0.06717 0.03748 -0.09614 104 2S 0.00010 0.00153 0.01503 0.00566 -0.03500 105 14 H 1S -0.00007 0.04002 0.07234 0.03993 -0.09785 106 2S -0.00016 0.00579 0.01531 0.00892 -0.03809 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 0.19485 -0.08085 0.10985 -0.15816 4 2PY -0.14376 -0.10993 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 -0.05138 0.02026 -0.06039 8 3PY -0.03556 -0.03500 0.02467 -0.00015 -0.08068 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 -0.00107 -0.00080 15 4YZ 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0.13891 -0.06317 -0.21297 99 11 H 1S -0.40719 -0.08140 -0.17960 -0.02679 -0.00589 100 2S 0.02631 -0.00347 0.11058 0.09866 0.02328 101 12 H 1S 0.48785 0.10003 -0.13941 -0.00075 -0.01883 102 2S 0.04947 -0.08300 0.07009 -0.11560 -0.08886 103 13 H 1S -0.40719 -0.08140 0.17960 -0.02679 0.00589 104 2S 0.02631 -0.00347 -0.11058 0.09866 -0.02328 105 14 H 1S 0.48785 0.10003 0.13941 -0.00075 0.01883 106 2S 0.04947 -0.08300 -0.07009 -0.11560 0.08886 96 97 98 99 100 V V V V V Eigenvalues -- 2.67932 2.69186 2.74447 2.94596 3.17490 1 1 C 1S -0.04302 0.02456 0.02477 -0.00566 -0.06885 2 2S -0.17457 -0.14720 -0.12654 -0.13323 0.12439 3 2PX -0.12399 0.37527 0.23976 0.30254 -0.09641 4 2PY -0.13870 0.31755 0.01363 0.35998 0.04083 5 2PZ -0.01317 -0.00275 0.03286 -0.01329 -0.02556 6 3S 2.09033 -0.94232 -1.05510 0.01378 2.08179 7 3PX -1.34354 0.45167 0.44032 0.82547 -0.83756 8 3PY 0.04521 0.18408 0.47834 1.51782 0.76031 9 3PZ -0.14127 0.05021 0.03187 -0.18300 -0.17172 10 4XX 0.43870 -0.12545 -0.52426 -0.62322 -0.35854 11 4YY -0.17996 -0.18101 0.26213 0.51648 0.48602 12 4ZZ -0.31662 0.24978 0.17406 0.05167 -0.32931 13 4XY 0.20399 -0.44653 -0.15823 -0.51974 0.64362 14 4XZ 0.11672 -0.06723 -0.11406 0.02468 -0.09505 15 4YZ 0.03522 -0.15388 -0.02042 -0.11120 -0.10127 16 2 H 1S -0.07208 -0.08629 0.15646 -0.02818 0.29325 17 2S 0.27401 -0.03584 -0.10992 0.01451 0.08908 18 3 C 1S 0.04302 0.02456 0.02477 0.00566 0.06885 19 2S 0.17457 -0.14720 -0.12654 0.13323 -0.12439 20 2PX 0.12399 0.37527 0.23976 -0.30254 0.09641 21 2PY -0.13870 -0.31755 -0.01363 0.35998 0.04083 22 2PZ -0.01317 0.00275 -0.03286 -0.01329 -0.02556 23 3S -2.09033 -0.94232 -1.05510 -0.01378 -2.08179 24 3PX 1.34354 0.45167 0.44032 -0.82547 0.83756 25 3PY 0.04521 -0.18408 -0.47834 1.51782 0.76031 26 3PZ -0.14127 -0.05021 -0.03187 -0.18300 -0.17172 27 4XX -0.43870 -0.12545 -0.52426 0.62322 0.35854 28 4YY 0.17996 -0.18101 0.26213 -0.51648 -0.48602 29 4ZZ 0.31662 0.24978 0.17406 -0.05167 0.32931 30 4XY 0.20399 0.44653 0.15823 -0.51974 0.64362 31 4XZ 0.11672 0.06723 0.11406 0.02467 -0.09505 32 4YZ -0.03522 -0.15388 -0.02042 0.11120 0.10127 33 4 H 1S 0.07208 -0.08629 0.15646 0.02818 -0.29325 34 2S -0.27401 -0.03584 -0.10992 -0.01451 -0.08908 35 5 C 1S -0.05540 -0.04868 0.01040 0.00075 -0.04235 36 2S -0.03658 0.17422 0.02885 -0.20469 0.07118 37 2PX 0.14508 0.26493 0.33604 -0.40732 0.19730 38 2PY -0.19885 -0.19958 -0.07904 0.19572 -0.08635 39 2PZ 0.01228 0.01304 -0.02647 0.02101 -0.00513 40 3S 2.47000 1.09084 0.24735 -0.62010 1.60217 41 3PX 0.07867 0.46491 1.06728 -1.32641 -0.20357 42 3PY -0.93128 -0.43688 -0.04527 -0.01371 -0.79285 43 3PZ 0.17283 0.04091 -0.09425 0.26720 0.12217 44 4XX 0.20733 0.69292 -0.20753 -0.12670 0.60749 45 4YY 0.20387 -0.40999 0.35479 -0.05608 -0.49057 46 4ZZ -0.36963 -0.37157 -0.02402 0.08759 -0.19476 47 4XY -0.02914 -0.36438 -0.71637 0.67277 0.03182 48 4XZ -0.01007 0.02198 0.13996 -0.04594 -0.16765 49 4YZ -0.12062 0.02324 -0.00454 -0.10218 0.02277 50 6 H 1S -0.14757 0.19990 -0.17535 0.03479 0.22476 51 2S 0.24601 -0.02001 0.08335 0.02742 0.03529 52 7 C 1S 0.05540 -0.04868 0.01040 -0.00075 0.04235 53 2S 0.03658 0.17422 0.02885 0.20469 -0.07118 54 2PX -0.14508 0.26493 0.33604 0.40732 -0.19730 55 2PY -0.19885 0.19958 0.07904 0.19572 -0.08635 56 2PZ 0.01228 -0.01304 0.02647 0.02101 -0.00513 57 3S -2.47000 1.09084 0.24735 0.62010 -1.60217 58 3PX -0.07867 0.46491 1.06728 1.32641 0.20357 59 3PY -0.93128 0.43688 0.04527 -0.01371 -0.79285 60 3PZ 0.17283 -0.04091 0.09425 0.26720 0.12217 61 4XX -0.20733 0.69292 -0.20753 0.12670 -0.60749 62 4YY -0.20387 -0.40999 0.35479 0.05608 0.49057 63 4ZZ 0.36963 -0.37157 -0.02402 -0.08759 0.19476 64 4XY -0.02914 0.36438 0.71636 0.67277 0.03182 65 4XZ -0.01007 -0.02198 -0.13996 -0.04594 -0.16765 66 4YZ 0.12062 0.02324 -0.00454 0.10218 -0.02277 67 8 H 1S 0.14757 0.19990 -0.17535 -0.03479 -0.22476 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 0.10114 -0.07693 0.18149 0.12325 0.11875 72 2PY -0.24723 0.08380 -0.09268 -0.14703 -0.06040 73 2PZ -0.05278 -0.02015 0.04129 -0.00252 0.03274 74 3S 0.26340 -0.13124 0.78769 0.30383 1.33060 75 3PX 0.54945 -0.08245 0.40511 0.48231 0.35062 76 3PY -0.71772 -0.08264 -0.28725 -0.69067 -0.00569 77 3PZ -0.03618 0.11133 0.15987 -0.06733 0.17216 78 4XX 0.56401 0.12125 0.18337 0.33502 -0.04200 79 4YY -0.60425 -0.17987 -0.07472 -0.32339 0.06792 80 4ZZ 0.13352 0.13025 -0.18106 -0.00177 -0.12511 81 4XY -0.09433 0.18077 -0.34377 -0.14869 -0.35469 82 4XZ 0.10000 -0.11252 0.20293 0.08920 0.04021 83 4YZ -0.35711 0.17955 -0.05322 -0.18034 -0.00546 84 10 C 1S -0.02142 0.01296 -0.04021 0.00247 0.04093 85 2S 0.13741 -0.05118 0.06130 -0.00528 0.03379 86 2PX -0.10114 -0.07693 0.18149 -0.12325 -0.11875 87 2PY -0.24723 -0.08380 0.09268 -0.14703 -0.06040 88 2PZ -0.05278 0.02015 -0.04129 -0.00252 0.03274 89 3S -0.26340 -0.13124 0.78769 -0.30383 -1.33060 90 3PX -0.54945 -0.08245 0.40511 -0.48231 -0.35062 91 3PY -0.71772 0.08264 0.28725 -0.69067 -0.00569 92 3PZ -0.03618 -0.11133 -0.15987 -0.06733 0.17216 93 4XX -0.56401 0.12125 0.18337 -0.33502 0.04200 94 4YY 0.60425 -0.17987 -0.07472 0.32339 -0.06792 95 4ZZ -0.13352 0.13025 -0.18106 0.00177 0.12511 96 4XY -0.09433 -0.18077 0.34377 -0.14869 -0.35469 97 4XZ 0.10000 0.11252 -0.20293 0.08920 0.04021 98 4YZ 0.35711 0.17955 -0.05322 0.18034 0.00546 99 11 H 1S -0.06626 -0.01483 0.01268 -0.03113 -0.01736 100 2S 0.02651 0.05399 0.02063 -0.00312 -0.02254 101 12 H 1S -0.10333 -0.08783 0.07748 -0.01833 0.04307 102 2S -0.03958 0.02027 0.02455 0.00970 -0.14329 103 13 H 1S 0.06626 -0.01483 0.01268 0.03113 0.01736 104 2S -0.02651 0.05399 0.02063 0.00312 0.02254 105 14 H 1S 0.10333 -0.08783 0.07748 0.01833 -0.04307 106 2S 0.03958 0.02027 0.02455 -0.00970 0.14329 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 1.84343 -0.90976 -0.92897 -0.44108 1.43541 3 2PX -0.00396 0.10345 -0.15546 -0.14678 0.11659 4 2PY 0.04557 0.14528 -0.06797 -0.10166 -0.06251 5 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 7 3PX 0.03368 0.00591 0.25715 0.25135 -0.31456 8 3PY -0.02298 -0.16194 0.04601 0.03369 0.16259 9 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12496 0.42554 0.75036 0.44641 -1.00282 11 4YY -0.99224 0.60424 0.59779 0.35784 -1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 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 0.04230 -0.14236 18 3 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 19 2S 1.84343 0.90976 -0.92897 -0.44108 -1.43541 20 2PX -0.00396 -0.10345 -0.15546 -0.14678 -0.11659 21 2PY -0.04557 0.14528 0.06797 0.10166 -0.06251 22 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 23 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70170 24 3PX 0.03368 -0.00591 0.25715 0.25135 0.31456 25 3PY 0.02298 -0.16194 -0.04601 -0.03369 0.16259 26 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 27 4XX -1.12496 -0.42554 0.75036 0.44641 1.00282 28 4YY -0.99224 -0.60424 0.59779 0.35784 1.16254 29 4ZZ -1.08017 -0.55318 0.67230 0.29697 0.90421 30 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 31 4XZ 0.00990 0.00127 -0.00351 -0.01644 0.01258 32 4YZ -0.02032 0.02239 0.02345 0.01155 -0.02996 33 4 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 34 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 35 5 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 36 2S 1.08276 1.85280 0.85751 1.52954 0.18194 37 2PX 0.09429 0.00880 -0.16063 -0.03694 -0.17079 38 2PY -0.06784 0.04938 0.06607 0.14314 0.07328 39 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 40 3S 0.22230 0.87026 0.68219 1.81963 0.47888 41 3PX -0.00211 0.00410 0.24112 -0.06700 0.25750 42 3PY 0.02901 -0.03267 -0.14487 -0.44801 -0.17134 43 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 44 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 45 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 46 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 47 4XY -0.04328 0.03134 0.15124 0.00858 0.14817 48 4XZ -0.00964 0.00203 -0.02212 0.02881 -0.01503 49 4YZ -0.00280 0.00713 -0.03446 0.01930 0.00297 50 6 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 51 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 52 7 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 53 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 54 2PX 0.09429 -0.00880 -0.16063 -0.03694 0.17079 55 2PY 0.06784 0.04938 -0.06607 -0.14314 0.07328 56 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 57 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 58 3PX -0.00211 -0.00410 0.24112 -0.06700 -0.25750 59 3PY -0.02901 -0.03267 0.14487 0.44801 -0.17134 60 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 61 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 62 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 63 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 64 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 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 0.21538 0.24994 70 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 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 -0.59238 1.05837 -1.36809 -1.65952 75 3PX -0.09426 0.02886 -0.00747 -0.27254 0.00209 76 3PY -0.08626 -0.16051 -0.09274 0.05034 -0.12195 77 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 78 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 79 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 80 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 81 4XY -0.04584 0.07324 -0.03003 -0.10513 -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 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 85 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 86 2PX 0.04827 0.04791 -0.01424 0.08877 -0.02109 87 2PY -0.00805 0.06553 -0.01956 0.02438 0.06179 88 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 89 3S 0.30116 0.59238 1.05837 -1.36809 1.65952 90 3PX -0.09426 -0.02885 -0.00747 -0.27254 -0.00209 91 3PY 0.08626 -0.16051 0.09274 -0.05034 -0.12195 92 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 93 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 94 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 95 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 96 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 97 4XZ -0.01899 -0.03493 -0.02542 -0.04737 -0.00440 98 4YZ 0.00736 -0.03446 0.03374 -0.07517 -0.06835 99 11 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 100 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 101 12 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 102 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 103 13 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 104 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 105 14 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 106 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 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 2.08013 7 3PX -0.55752 8 3PY 0.36124 9 3PZ -0.08319 10 4XX -0.86512 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 0.20181 19 2S -1.09517 20 2PX -0.15666 21 2PY -0.02337 22 2PZ 0.01228 23 3S -2.08013 24 3PX 0.55752 25 3PY 0.36124 26 3PZ -0.08319 27 4XX 0.86512 28 4YY 1.01231 29 4ZZ 0.71546 30 4XY -0.14876 31 4XZ 0.00524 32 4YZ -0.04613 33 4 H 1S -0.06611 34 2S 0.04924 35 5 C 1S -0.16089 36 2S 0.92108 37 2PX -0.09238 38 2PY 0.11559 39 2PZ -0.00896 40 3S 1.89205 41 3PX -0.06217 42 3PY -0.49221 43 3PZ 0.07187 44 4XX -0.91519 45 4YY -0.65584 46 4ZZ -0.57211 47 4XY 0.01871 48 4XZ 0.06603 49 4YZ -0.00214 50 6 H 1S 0.03558 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105 101 12 H 1S 0.21525 102 2S 0.11367 0.15703 103 13 H 1S -0.00002 -0.00090 0.21337 104 2S -0.00118 -0.00487 0.11382 0.16548 105 14 H 1S 0.00000 -0.00005 -0.00046 -0.00766 0.21525 106 2S -0.00005 0.00002 -0.00741 -0.02222 0.11367 106 106 2S 0.15703 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 0.20061 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 1.99184 19 2S 0.70864 20 2PX 0.75978 21 2PY 0.73306 22 2PZ 0.57774 23 3S 0.50231 24 3PX 0.20188 25 3PY 0.20061 26 3PZ 0.43060 27 4XX 0.01005 28 4YY 0.00173 29 4ZZ -0.02346 30 4XY 0.01195 31 4XZ 0.00384 32 4YZ 0.00534 33 4 H 1S 0.53343 34 2S 0.34384 35 5 C 1S 1.99186 36 2S 0.70786 37 2PX 0.74277 38 2PY 0.73833 39 2PZ 0.56638 40 3S 0.53291 41 3PX 0.18346 42 3PY 0.23508 43 3PZ 0.41582 44 4XX 0.00014 45 4YY 0.01411 46 4ZZ -0.02353 47 4XY 0.00951 48 4XZ 0.00646 49 4YZ 0.00195 50 6 H 1S 0.53225 51 2S 0.34174 52 7 C 1S 1.99186 53 2S 0.70786 54 2PX 0.74277 55 2PY 0.73833 56 2PZ 0.56638 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 C 1S 1.99208 85 2S 0.68029 86 2PX 0.70624 87 2PY 0.69363 88 2PZ 0.71189 89 3S 0.59795 90 3PX 0.30105 91 3PY 0.25606 92 3PZ 0.33246 93 4XX 0.00163 94 4YY -0.00285 95 4ZZ 0.00724 96 4XY 0.01051 97 4XZ 0.00561 98 4YZ 0.00492 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.361585 0.435981 -0.047882 -0.032211 0.005068 2 H 0.361585 0.614979 -0.047882 -0.005102 0.005827 -0.000167 3 C 0.435981 -0.047882 4.826546 0.361585 0.665112 -0.035830 4 H -0.047882 -0.005102 0.361585 0.614979 -0.050021 -0.008026 5 C -0.032211 0.005827 0.665112 -0.050021 4.934231 0.361438 6 H 0.005068 -0.000167 -0.035830 -0.008026 0.361438 0.600692 7 C 0.665112 -0.050021 -0.032211 0.005827 -0.039849 0.000278 8 H -0.035830 -0.008026 0.005068 -0.000167 0.000278 0.000013 9 C -0.035436 0.006482 -0.027372 -0.000093 -0.028050 0.003777 10 C -0.027372 -0.000093 -0.035436 0.006482 0.371965 -0.051529 11 H -0.007369 -0.000178 0.003809 0.000007 0.001472 0.000035 12 H 0.003142 -0.000148 0.000777 0.000009 0.003799 -0.000140 13 H 0.003809 0.000007 -0.007369 -0.000178 -0.041263 0.002543 14 H 0.000777 0.000009 0.003142 -0.000148 -0.029602 -0.004162 7 8 9 10 11 12 1 C 0.665112 -0.035830 -0.035436 -0.027372 -0.007369 0.003142 2 H -0.050021 -0.008026 0.006482 -0.000093 -0.000178 -0.000148 3 C -0.032211 0.005068 -0.027372 -0.035436 0.003809 0.000777 4 H 0.005827 -0.000167 -0.000093 0.006482 0.000007 0.000009 5 C -0.039849 0.000278 -0.028050 0.371965 0.001472 0.003799 6 H 0.000278 0.000013 0.003777 -0.051529 0.000035 -0.000140 7 C 4.934231 0.361438 0.371965 -0.028050 -0.041263 -0.029602 8 H 0.361438 0.600692 -0.051529 0.003777 0.002543 -0.004162 9 C 0.371965 -0.051529 5.031065 0.372943 0.359874 0.364904 10 C -0.028050 0.003777 0.372943 5.031065 -0.036899 -0.032908 11 H -0.041263 0.002543 0.359874 -0.036899 0.606489 -0.037742 12 H -0.029602 -0.004162 0.364904 -0.032908 -0.037742 0.599606 13 H 0.001472 0.000035 -0.036899 0.359874 0.006698 -0.006978 14 H 0.003799 -0.000140 -0.032908 0.364904 -0.006978 -0.000081 13 14 1 C 0.003809 0.000777 2 H 0.000007 0.000009 3 C -0.007369 0.003142 4 H -0.000178 -0.000148 5 C -0.041263 -0.029602 6 H 0.002543 -0.004162 7 C 0.001472 0.003799 8 H 0.000035 -0.000140 9 C -0.036899 -0.032908 10 C 0.359874 0.364904 11 H 0.006698 -0.006978 12 H -0.006978 -0.000081 13 H 0.606489 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 H 0.122729 3 C -0.115919 4 H 0.122729 5 C -0.123125 6 H 0.126011 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 C -0.298724 11 H 0.149503 12 H 0.139525 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 3 C 0.006810 5 C 0.002886 7 C 0.002886 9 C -0.009697 10 C -0.009697 APT charges: 1 1 C 0.000927 2 H 0.001357 3 C 0.000927 4 H 0.001357 5 C -0.029413 6 H -0.002467 7 C -0.029413 8 H -0.002467 9 C 0.103924 10 C 0.103924 11 H -0.043327 12 H -0.031001 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 3 C 0.002284 5 C -0.031880 7 C -0.031880 9 C 0.029596 10 C 0.029596 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 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= 2.185609321654D+02 E-N=-9.769113059578D+02 KE= 2.310703015820D+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 -0.409562 1.201253 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 1.264765 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413705 37 V 0.408896 1.816893 38 V 0.482374 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 2.561524 48 V 0.648332 1.998515 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 2.671701 55 V 0.851674 2.756100 56 V 0.865269 2.638507 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 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389472 3.743273 92 V 2.520274 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 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703015820D+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 --- -12.5880 -7.8220 -4.9414 -0.0005 -0.0001 0.0002 Low frequencies --- 189.1877 300.9958 480.9316 Diagonal vibrational polarizability: 0.9949496 1.1421429 3.9889868 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 -- 189.1877 300.9954 480.9316 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 0.09 0.02 0.03 0.13 0.11 0.11 -0.04 4 1 0.04 0.04 0.24 0.04 -0.01 0.13 0.17 0.06 0.15 5 6 0.02 0.01 0.05 0.00 0.00 -0.18 0.09 0.05 0.05 6 1 0.06 0.03 0.17 -0.05 -0.03 -0.45 -0.04 0.08 0.34 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 6 -0.04 0.05 -0.14 0.05 -0.01 0.04 0.13 -0.13 -0.07 11 1 -0.29 -0.28 0.18 -0.34 -0.08 0.09 -0.31 -0.33 -0.03 12 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 13 1 -0.29 0.28 -0.18 0.34 -0.08 0.09 0.31 -0.33 -0.03 14 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3751 572.5835 674.7483 Red. masses -- 2.1597 5.4061 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 0.00 -0.02 -0.17 -0.21 0.03 -0.03 -0.05 -0.04 -0.02 4 1 -0.04 -0.08 -0.52 -0.06 -0.22 0.05 -0.03 0.07 0.43 5 6 0.03 0.00 0.15 0.00 0.34 0.01 -0.04 -0.01 -0.06 6 1 0.01 -0.02 -0.02 0.07 0.36 0.19 0.10 0.05 0.45 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 6 -0.01 0.02 0.01 0.19 0.06 -0.03 -0.02 0.04 -0.01 11 1 -0.31 -0.07 0.04 0.18 -0.07 0.03 -0.19 0.02 0.03 12 1 0.13 -0.05 0.23 0.03 0.19 0.03 0.13 0.01 0.16 13 1 -0.31 0.07 -0.04 0.18 0.07 -0.03 0.19 0.02 0.03 14 1 0.13 0.05 -0.23 0.03 -0.19 -0.03 -0.13 0.01 0.16 7 8 9 A A A Frequencies -- 765.2534 781.6815 858.7737 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 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 -0.09 -0.06 0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 4 1 -0.13 -0.06 -0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 5 6 -0.02 0.05 0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 6 1 0.07 0.02 -0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 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 6 -0.01 0.03 -0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 11 1 -0.22 -0.42 -0.03 0.10 0.00 0.01 -0.05 0.04 0.10 12 1 0.13 0.16 0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 13 1 0.22 -0.42 -0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 14 1 -0.13 0.16 0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 10 11 12 A A A Frequencies -- 938.2281 971.2254 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 -0.05 0.04 0.02 -0.12 -0.20 0.06 0.02 0.01 -0.08 4 1 -0.18 0.24 -0.08 -0.04 -0.38 0.05 0.07 0.12 0.51 5 6 -0.08 -0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 0.07 6 1 -0.23 -0.15 0.05 0.42 -0.11 -0.11 -0.06 -0.09 -0.43 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 6 0.15 0.05 -0.03 0.03 0.09 0.04 -0.03 0.02 0.00 11 1 -0.13 0.16 -0.03 0.05 -0.12 -0.04 0.02 -0.08 0.01 12 1 -0.33 0.34 -0.04 0.11 -0.19 -0.02 0.01 0.08 0.05 13 1 0.13 0.16 -0.03 0.05 0.12 0.04 -0.02 -0.08 0.01 14 1 0.33 0.34 -0.04 0.11 0.19 0.02 -0.01 0.08 0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6114 1053.4391 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 0.02 0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 4 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 5 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 0.01 -0.01 0.10 6 1 0.04 0.04 0.39 0.00 0.14 -0.21 0.02 -0.04 -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 6 0.00 0.02 -0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 11 1 0.06 -0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 12 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 13 1 0.06 0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 14 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 -0.28 -0.02 0.29 16 17 18 A A A Frequencies -- 1078.0504 1182.5799 1201.1934 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 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 4 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 5 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 6 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 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 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 11 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 12 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 13 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 14 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4662 1280.9256 1369.8366 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 -0.02 0.03 0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 4 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 0.16 -0.30 0.03 5 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 -0.05 0.01 0.01 6 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 0.33 0.00 -0.04 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 6 0.00 -0.02 0.00 0.01 0.06 0.05 -0.05 -0.07 0.00 11 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 -0.12 0.19 0.02 12 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 -0.23 0.39 0.03 13 1 0.05 0.07 0.00 0.10 0.37 0.06 0.12 0.19 0.02 14 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 0.23 0.39 0.03 22 23 24 A A A Frequencies -- 1379.4019 1418.5325 1456.0628 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 -0.02 0.01 0.00 0.01 -0.06 0.01 -0.01 -0.14 0.02 4 1 -0.06 0.08 -0.02 -0.22 0.38 -0.03 -0.28 0.35 -0.03 5 6 0.03 0.03 0.01 0.09 0.04 -0.02 0.10 0.04 -0.02 6 1 0.13 0.02 -0.02 -0.30 0.06 0.03 -0.49 0.05 0.06 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 6 -0.05 -0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 11 1 0.26 -0.59 -0.05 -0.12 0.13 0.03 -0.10 -0.01 0.00 12 1 0.12 -0.10 0.00 -0.16 0.36 0.03 -0.08 0.04 -0.06 13 1 0.26 0.59 0.05 0.12 0.13 0.03 -0.10 0.01 0.00 14 1 0.12 0.10 0.00 0.16 0.36 0.03 -0.08 -0.04 0.06 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4705 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 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 0.01 4 1 0.01 -0.03 0.00 0.02 -0.02 0.01 0.04 0.17 -0.04 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 0.03 6 1 -0.01 0.00 0.00 0.06 -0.01 -0.01 0.24 0.19 -0.07 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 6 -0.04 0.03 0.03 0.05 -0.03 -0.03 0.03 -0.03 -0.02 11 1 -0.42 -0.24 0.09 -0.43 -0.21 0.09 0.10 -0.03 -0.01 12 1 -0.16 -0.10 -0.47 -0.15 -0.10 -0.47 0.21 -0.19 0.08 13 1 0.42 -0.24 0.09 -0.43 0.21 -0.09 0.10 0.03 0.01 14 1 0.16 -0.10 -0.47 -0.15 0.10 0.47 0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2955 2979.8672 2991.0243 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0664 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 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 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 6 -0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 0.01 0.05 11 1 0.07 0.01 -0.01 0.10 0.02 0.69 -0.09 -0.01 -0.68 12 1 0.12 -0.03 0.11 0.04 0.03 -0.04 -0.13 -0.08 0.09 13 1 -0.07 0.01 -0.01 0.10 -0.02 -0.69 0.09 -0.01 -0.68 14 1 -0.12 -0.03 0.11 0.04 -0.03 0.04 0.13 -0.08 0.09 31 32 33 A A A Frequencies -- 3075.6362 3075.9604 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9964 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 -0.04 -0.02 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 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 6 0.04 -0.03 0.04 0.04 -0.03 0.03 0.00 0.00 0.00 11 1 -0.03 -0.01 -0.16 0.02 0.01 0.05 0.00 0.00 0.00 12 1 0.52 0.33 -0.29 -0.54 -0.35 0.29 -0.02 -0.01 0.01 13 1 0.03 -0.01 -0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 14 1 -0.52 0.33 -0.29 -0.54 0.35 -0.29 0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3173.2063 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3287 58.2537 23.5384 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 0.03 0.02 -0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 4 1 -0.35 -0.19 0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 5 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 6 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 -0.03 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03718 358.00153 674.92228 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 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: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484068 -100.125766 Total V=0 0.994791D+13 12.997732 29.928384 Vib (Bot) 0.110805D-55 -55.955440 -128.842162 Vib (Bot) 1 0.105821D+01 0.024570 0.056574 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211988 Vib (V=0) 1 0.167038D+01 0.222816 0.513053 Vib (V=0) 2 0.130545D+01 0.115762 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 0.000007790 0.000016534 0.000001039 2 1 -0.000001281 -0.000001982 -0.000001831 3 6 0.000007791 -0.000016535 -0.000001038 4 1 -0.000001281 0.000001982 0.000001832 5 6 -0.000016668 -0.000000063 0.000000849 6 1 -0.000001308 0.000000258 0.000003142 7 6 -0.000016669 0.000000061 -0.000000852 8 1 -0.000001308 -0.000000257 -0.000003142 9 6 0.000018365 -0.000010458 -0.000007180 10 6 0.000018364 0.000010457 0.000007182 11 1 -0.000001362 0.000002007 0.000004203 12 1 -0.000005536 -0.000000651 -0.000001000 13 1 -0.000001362 -0.000002004 -0.000004203 14 1 -0.000005536 0.000000649 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018365 RMS 0.000007522 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012399 RMS 0.000003224 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)= 0.00018617 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 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R3 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R6 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 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 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R11 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A4 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A5 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A8 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A14 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A15 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A16 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D2 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D5 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D6 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D7 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D8 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D9 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D10 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D11 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D12 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D13 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D19 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D20 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D21 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D22 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D23 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D24 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D25 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D26 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D27 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D28 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D29 2.82143 0.00000 0.00000 -0.00039 -0.00039 2.82103 D30 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D31 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D32 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D33 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.640404D-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) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3433 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3433 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0879 -DE/DX = 0.0 ! ! R7 R(5,10) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5397 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0964 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5486 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7261 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.7151 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.5486 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7151 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7261 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.8079 -DE/DX = 0.0 ! ! A8 A(3,5,10) 120.4049 -DE/DX = 0.0 ! ! A9 A(6,5,10) 118.6676 -DE/DX = 0.0 ! ! A10 A(1,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(1,7,9) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.6676 -DE/DX = 0.0 ! ! A13 A(7,9,10) 111.9048 -DE/DX = 0.0 ! ! A14 A(7,9,11) 108.4323 -DE/DX = 0.0 ! ! A15 A(7,9,12) 110.8645 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.5317 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9451 -DE/DX = 0.0 ! ! A18 A(11,9,12) 105.9696 -DE/DX = 0.0 ! ! A19 A(5,10,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(5,10,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(5,10,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,10,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,10,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 11.4925 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 13.7962 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -0.917 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -176.8888 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 177.9059 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) 1.9342 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 177.9059 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) 1.9342 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.917 -DE/DX = 0.0 ! ! D12 D(4,3,5,10) -176.8888 -DE/DX = 0.0 ! ! D13 D(3,5,10,9) -30.0857 -DE/DX = 0.0 ! ! D14 D(3,5,10,13) 90.8343 -DE/DX = 0.0 ! ! D15 D(3,5,10,14) -153.2282 -DE/DX = 0.0 ! ! D16 D(6,5,10,9) 153.8574 -DE/DX = 0.0 ! ! D17 D(6,5,10,13) -85.2226 -DE/DX = 0.0 ! ! D18 D(6,5,10,14) 30.7148 -DE/DX = 0.0 ! ! D19 D(1,7,9,10) -30.0857 -DE/DX = 0.0 ! ! D20 D(1,7,9,11) 90.8343 -DE/DX = 0.0 ! ! D21 D(1,7,9,12) -153.2282 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 153.8574 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -85.2226 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 30.7148 -DE/DX = 0.0 ! ! D25 D(7,9,10,5) 42.217 -DE/DX = 0.0 ! ! D26 D(7,9,10,13) -78.0636 -DE/DX = 0.0 ! ! D27 D(7,9,10,14) 165.8782 -DE/DX = 0.0 ! ! D28 D(11,9,10,5) -78.0636 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 161.6558 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 45.5976 -DE/DX = 0.0 ! ! D31 D(12,9,10,5) 165.8782 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) 45.5976 -DE/DX = 0.0 ! ! 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ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:45:35 2017.