Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12160. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 2\Endo\Diene_B3LYP_631Gd.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 1.27127 0.72795 -0.08025 C 1.27128 -0.72794 0.08025 C 0.121 -1.419 0.04871 C -1.20219 -0.74795 -0.18429 C -1.20219 0.74794 0.18429 C 0.121 1.419 -0.04871 H 2.23567 1.20825 -0.22587 H 2.23567 -1.20825 0.22587 H 0.08776 -2.49975 0.15918 H -1.46271 -0.86664 -1.25885 H -2.00121 1.26615 -0.38065 H 0.08776 2.49975 -0.15917 H -1.46272 0.86664 1.25885 H -2.00121 -1.26616 0.38065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.112 estimate D2E/DX2 ! ! R10 R(4,14) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,13) 1.112 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6084 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9883 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.4031 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6085 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9883 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4031 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9131 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.395 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6667 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3747 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.977 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.3344 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5607 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.4112 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.9019 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3747 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4112 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5607 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3344 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.977 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9019 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9132 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.395 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6667 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6355 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.2259 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.226 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9125 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.562 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6563 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5841 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.4898 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5621 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6565 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5841 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4897 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.3735 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.2074 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -146.4869 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.4117 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0074 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 35.2983 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.5876 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2077 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -88.1024 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.1024 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.5177 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.2076 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 156.2078 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -80.1721 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 35.5178 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.3733 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.4119 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.4867 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.2985 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.2076 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -80.0071 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 1.271274 0.727946 -0.080247 2 6 0 1.271276 -0.727943 0.080246 3 6 0 0.120999 -1.419004 0.048711 4 6 0 -1.202188 -0.747947 -0.184286 5 6 0 -1.202190 0.747944 0.184286 6 6 0 0.120995 1.419004 -0.048710 7 1 0 2.235665 1.208253 -0.225870 8 1 0 2.235668 -1.208247 0.225869 9 1 0 0.087763 -2.499745 0.159177 10 1 0 -1.462713 -0.866639 -1.258846 11 1 0 -2.001210 1.266151 -0.380651 12 1 0 0.087757 2.499746 -0.159173 13 1 0 -1.462717 0.866636 1.258845 14 1 0 -2.001208 -1.266156 0.380649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464708 0.000000 3 C 2.439089 1.342273 0.000000 4 C 2.882204 2.487650 1.501809 0.000000 5 C 2.487650 2.882204 2.542612 1.540628 0.000000 6 C 1.342273 2.439089 2.839680 2.542611 1.501808 7 H 1.087176 2.184630 3.383739 3.955664 3.492701 8 H 2.184630 1.087175 2.132517 3.492701 3.955664 9 H 3.446159 2.132186 1.086880 2.202439 3.494581 10 H 3.377348 3.047474 2.126724 1.112043 2.181142 11 H 3.330024 3.859793 3.449374 2.175681 1.107305 12 H 2.132186 3.446159 3.924401 3.494581 2.202439 13 H 3.047476 3.377350 3.032611 2.181142 1.112043 14 H 3.859794 3.330025 2.153441 1.107305 2.175681 6 7 8 9 10 6 C 0.000000 7 H 2.132517 0.000000 8 H 3.383738 2.458361 0.000000 9 H 3.924400 4.302440 2.507172 0.000000 10 H 3.032610 4.364655 3.999887 2.661165 0.000000 11 H 2.153440 4.240097 4.943849 4.340184 2.368544 12 H 1.086881 2.507172 4.302440 5.009616 3.865978 13 H 2.126724 3.999889 4.364657 3.865977 3.056634 14 H 3.449374 4.943851 4.240098 2.436102 1.771309 11 12 13 14 11 H 0.000000 12 H 2.436102 0.000000 13 H 1.771309 2.661164 0.000000 14 H 2.644269 4.340184 2.368544 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 -1.271272 0.727949 0.080247 2 6 0 -1.271278 -0.727940 -0.080246 3 6 0 -0.121002 -1.419004 -0.048711 4 6 0 1.202186 -0.747950 0.184286 5 6 0 1.202192 0.747941 -0.184286 6 6 0 -0.120992 1.419004 0.048710 7 1 0 -2.235662 1.208258 0.225870 8 1 0 -2.235671 -1.208242 -0.225869 9 1 0 -0.087768 -2.499745 -0.159177 10 1 0 1.462711 -0.866642 1.258846 11 1 0 2.001213 1.266147 0.380651 12 1 0 -0.087752 2.499746 0.159173 13 1 0 1.462719 0.866633 -1.258845 14 1 0 2.001205 -1.266160 -0.380649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833065 5.0085845 2.6461182 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402356708705 1.375623771166 0.151644852986 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 -2.402356708705 1.375623771166 0.151644852986 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 -2.402356708705 1.375623771166 0.151644852986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402356708705 1.375623771166 0.151644852986 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402366384544 -1.375607718700 -0.151642963260 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.402366384544 -1.375607718700 -0.151642963260 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.402366384544 -1.375607718700 -0.151642963260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402366384544 -1.375607718700 -0.151642963260 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228660676406 -2.681528408466 -0.092050449659 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.228660676406 -2.681528408466 -0.092050449659 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.228660676406 -2.681528408466 -0.092050449659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228660676406 -2.681528408466 -0.092050449659 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271803093981 -1.413419817853 0.348250070125 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.271803093981 -1.413419817853 0.348250070125 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.271803093981 -1.413419817853 0.348250070125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271803093981 -1.413419817853 0.348250070125 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271812931829 1.413404496781 -0.348250070125 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.271812931829 1.413404496781 -0.348250070125 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.271812931829 1.413404496781 -0.348250070125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271812931829 1.413404496781 -0.348250070125 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228641623498 2.681529474444 0.092048559933 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.228641623498 2.681529474444 0.092048559933 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.228641623498 2.681529474444 0.092048559933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228641623498 2.681529474444 0.092048559933 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224789638465 2.283276366679 0.426832441635 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.224789638465 2.283276366679 0.426832441635 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.224805094528 -2.283246833416 -0.426830551909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.224805094528 -2.283246833416 -0.426830551909 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.165858115681 -4.723833053649 -0.300800936654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.165858115681 -4.723833053649 -0.300800936654 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.764123514044 -1.637716247150 2.378874183479 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.764123514044 -1.637716247150 2.378874183479 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.781744005275 2.392670570872 0.719326142209 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 3.781744005275 2.392670570872 0.719326142209 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.165826529261 4.723835740132 0.300793377750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.165826529261 4.723835740132 0.300793377750 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.764138092756 1.637698815804 -2.378872293752 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 2.764138092756 1.637698815804 -2.378872293752 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.781729969916 -2.392696143498 -0.719322362757 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 3.781729969916 -2.392696143498 -0.719322362757 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 218.3718149859 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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417414966 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83032 -0.73573 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58447 -0.50003 -0.47829 -0.44088 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38386 -0.36356 -0.32908 -0.31185 Alpha occ. eigenvalues -- -0.30071 -0.20324 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09757 0.13409 0.13697 Alpha virt. eigenvalues -- 0.14995 0.16856 0.17483 0.19443 0.21606 Alpha virt. eigenvalues -- 0.23696 0.26272 0.26639 0.34703 0.42534 Alpha virt. eigenvalues -- 0.48709 0.50174 0.52889 0.54719 0.58423 Alpha virt. eigenvalues -- 0.58824 0.60860 0.61082 0.63701 0.64831 Alpha virt. eigenvalues -- 0.65618 0.66085 0.71681 0.73288 0.76724 Alpha virt. eigenvalues -- 0.83293 0.85249 0.85694 0.86751 0.87677 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93843 0.94475 0.96802 Alpha virt. eigenvalues -- 1.04657 1.06101 1.07648 1.16833 1.23539 Alpha virt. eigenvalues -- 1.34774 1.36539 1.41148 1.49503 1.51540 Alpha virt. eigenvalues -- 1.58299 1.62103 1.72410 1.75312 1.85139 Alpha virt. eigenvalues -- 1.87250 1.87519 1.93252 1.96236 2.00912 Alpha virt. eigenvalues -- 2.04286 2.06409 2.16606 2.19663 2.21808 Alpha virt. eigenvalues -- 2.23961 2.33849 2.36166 2.39497 2.51276 Alpha virt. eigenvalues -- 2.54006 2.56766 2.61872 2.67865 2.69146 Alpha virt. eigenvalues -- 2.74922 2.96041 3.20058 4.09487 4.16573 Alpha virt. eigenvalues -- 4.17128 4.36363 4.39084 4.62046 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 1 1 C 1S 0.00049 0.00100 0.11855 -0.10276 0.69208 2 2S -0.00012 0.00018 0.00540 -0.00473 0.03440 3 2PX -0.00011 0.00000 -0.00025 0.00023 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 0.00232 -0.00348 -0.00820 7 3PX 0.00013 -0.00131 0.00161 -0.00236 -0.00130 8 3PY 0.00035 0.00148 0.00025 -0.00018 -0.00070 9 3PZ 0.00001 0.00014 -0.00018 0.00016 0.00010 10 4XX 0.00000 0.00005 -0.00129 0.00114 -0.00650 11 4YY 0.00002 0.00002 -0.00134 0.00115 -0.00680 12 4ZZ -0.00010 0.00005 -0.00129 0.00109 -0.00677 13 4XY 0.00004 0.00001 -0.00007 0.00000 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 C 1S 0.00049 -0.00100 0.11609 0.10554 0.69195 17 2S -0.00012 -0.00018 0.00528 0.00486 0.03439 18 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 19 2PY -0.00001 -0.00004 0.00004 0.00019 -0.00007 20 2PZ 0.00000 0.00005 -0.00002 0.00000 0.00000 21 3S 0.00038 0.00280 0.00224 0.00354 -0.00820 22 3PX 0.00013 0.00131 0.00156 0.00240 -0.00130 23 3PY -0.00035 0.00148 -0.00024 -0.00019 0.00070 24 3PZ -0.00001 0.00014 0.00018 0.00017 -0.00010 25 4XX 0.00000 -0.00005 -0.00126 -0.00117 -0.00650 26 4YY 0.00002 -0.00002 -0.00131 -0.00118 -0.00680 27 4ZZ -0.00010 -0.00005 -0.00126 -0.00112 -0.00676 28 4XY -0.00004 0.00001 0.00007 0.00001 -0.00007 29 4XZ 0.00001 -0.00002 0.00000 0.00001 0.00004 30 4YZ 0.00001 -0.00001 0.00000 -0.00001 -0.00002 31 3 C 1S 0.01565 -0.01658 0.68365 0.70213 -0.11768 32 2S 0.00050 -0.00063 0.03399 0.03501 -0.00633 33 2PX -0.00015 0.00007 0.00010 0.00013 0.00021 34 2PY -0.00014 0.00001 0.00009 0.00012 -0.00021 35 2PZ 0.00000 0.00003 0.00002 0.00004 -0.00002 36 3S 0.00313 -0.00516 -0.01007 -0.01150 0.00525 37 3PX 0.00192 -0.00167 -0.00010 -0.00006 -0.00117 38 3PY 0.00123 -0.00216 -0.00156 -0.00207 0.00155 39 3PZ 0.00025 -0.00037 -0.00029 -0.00021 0.00010 40 4XX -0.00044 0.00041 -0.00630 -0.00653 0.00090 41 4YY -0.00023 0.00027 -0.00640 -0.00657 0.00098 42 4ZZ -0.00033 0.00025 -0.00660 -0.00672 0.00100 43 4XY -0.00008 0.00011 -0.00012 -0.00010 0.00002 44 4XZ -0.00002 0.00005 0.00001 0.00003 -0.00001 45 4YZ -0.00004 -0.00004 0.00001 0.00002 0.00000 46 4 C 1S 0.70199 -0.70204 -0.01551 -0.01689 0.00213 47 2S 0.03526 -0.03578 -0.00099 -0.00094 0.00006 48 2PX -0.00006 0.00004 0.00020 0.00012 0.00004 49 2PY -0.00004 -0.00005 -0.00004 0.00012 0.00001 50 2PZ 0.00003 0.00003 -0.00001 0.00012 -0.00002 51 3S -0.01079 0.01911 0.00259 0.00370 -0.00062 52 3PX 0.00093 -0.00150 -0.00150 -0.00158 0.00027 53 3PY 0.00118 0.00224 -0.00009 -0.00016 -0.00001 54 3PZ -0.00016 -0.00088 0.00016 -0.00072 0.00013 55 4XX -0.00643 0.00621 -0.00009 -0.00008 0.00004 56 4YY -0.00663 0.00604 -0.00003 -0.00002 0.00002 57 4ZZ -0.00634 0.00613 0.00006 0.00012 -0.00004 58 4XY -0.00003 -0.00001 -0.00014 -0.00012 0.00004 59 4XZ -0.00002 0.00006 -0.00004 -0.00002 0.00002 60 4YZ 0.00009 0.00002 -0.00005 -0.00002 0.00002 61 5 C 1S 0.70186 0.70217 -0.01591 0.01652 0.00213 62 2S 0.03525 0.03579 -0.00101 0.00092 0.00006 63 2PX -0.00006 -0.00004 0.00020 -0.00012 0.00004 64 2PY 0.00004 -0.00005 0.00003 0.00012 -0.00001 65 2PZ -0.00003 0.00003 0.00000 0.00012 0.00002 66 3S -0.01079 -0.01911 0.00268 -0.00363 -0.00062 67 3PX 0.00093 0.00150 -0.00154 0.00155 0.00027 68 3PY -0.00118 0.00224 0.00009 -0.00015 0.00001 69 3PZ 0.00016 -0.00088 -0.00014 -0.00072 -0.00013 70 4XX -0.00643 -0.00621 -0.00009 0.00008 0.00004 71 4YY -0.00663 -0.00604 -0.00003 0.00002 0.00002 72 4ZZ -0.00634 -0.00613 0.00006 -0.00012 -0.00004 73 4XY 0.00003 -0.00001 0.00015 -0.00012 -0.00004 74 4XZ 0.00002 0.00006 0.00004 -0.00002 -0.00002 75 4YZ 0.00009 -0.00002 -0.00005 0.00002 0.00002 76 6 C 1S 0.01564 0.01658 0.70005 -0.68579 -0.11770 77 2S 0.00050 0.00063 0.03481 -0.03420 -0.00633 78 2PX -0.00015 -0.00007 0.00010 -0.00013 0.00021 79 2PY 0.00014 0.00001 -0.00009 0.00012 0.00021 80 2PZ 0.00000 0.00003 -0.00002 0.00004 0.00002 81 3S 0.00313 0.00516 -0.01034 0.01126 0.00525 82 3PX 0.00192 0.00167 -0.00010 0.00006 -0.00117 83 3PY -0.00123 -0.00216 0.00161 -0.00204 -0.00155 84 3PZ -0.00025 -0.00037 0.00029 -0.00021 -0.00010 85 4XX -0.00044 -0.00041 -0.00646 0.00638 0.00090 86 4YY -0.00023 -0.00027 -0.00656 0.00641 0.00098 87 4ZZ -0.00033 -0.00025 -0.00676 0.00656 0.00100 88 4XY 0.00008 0.00011 0.00012 -0.00010 -0.00002 89 4XZ 0.00002 0.00005 -0.00001 0.00003 0.00001 90 4YZ -0.00004 0.00004 0.00001 -0.00001 0.00000 91 7 H 1S -0.00003 -0.00007 -0.00006 0.00001 -0.00032 92 2S 0.00011 -0.00040 0.00053 -0.00051 0.00115 93 8 H 1S -0.00003 0.00007 -0.00006 -0.00001 -0.00032 94 2S 0.00011 0.00040 0.00052 0.00052 0.00115 95 9 H 1S -0.00008 0.00004 -0.00029 -0.00029 0.00003 96 2S 0.00035 -0.00029 0.00105 0.00099 0.00009 97 10 H 1S -0.00007 -0.00025 -0.00020 -0.00012 0.00001 98 2S 0.00205 -0.00191 0.00015 0.00052 -0.00008 99 11 H 1S -0.00006 0.00018 -0.00001 0.00010 0.00002 100 2S 0.00177 0.00206 0.00039 0.00011 0.00007 101 12 H 1S -0.00008 -0.00004 -0.00030 0.00029 0.00003 102 2S 0.00035 0.00029 0.00107 -0.00096 0.00009 103 13 H 1S -0.00007 0.00025 -0.00020 0.00011 0.00001 104 2S 0.00205 0.00191 0.00017 -0.00051 -0.00008 105 14 H 1S -0.00006 -0.00018 -0.00001 -0.00010 0.00002 106 2S 0.00177 -0.00206 0.00039 -0.00010 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17786 -0.83032 -0.73573 -0.73538 -0.61221 1 1 C 1S -0.69431 -0.09459 0.10664 -0.07113 -0.08168 2 2S -0.03508 0.18048 -0.20836 0.14127 0.16627 3 2PX -0.00019 0.05320 0.00148 0.06320 0.01277 4 2PY 0.00030 -0.02130 0.04049 0.08252 0.10012 5 2PZ 0.00003 -0.00605 0.00473 0.00072 0.01322 6 3S 0.01776 0.11777 -0.15100 0.09260 0.12216 7 3PX 0.00408 0.00427 0.01017 -0.01018 -0.02883 8 3PY -0.00310 -0.00420 0.00771 0.01913 0.02990 9 3PZ -0.00057 -0.00032 0.00006 0.00161 0.00661 10 4XX 0.00622 0.00286 0.00107 0.00650 0.00383 11 4YY 0.00607 0.00287 -0.00517 -0.00716 -0.00766 12 4ZZ 0.00650 -0.01027 0.01054 -0.00639 -0.00662 13 4XY -0.00016 0.00053 0.00090 0.00511 -0.00013 14 4XZ 0.00000 -0.00116 0.00116 -0.00107 -0.00078 15 4YZ -0.00006 0.00143 -0.00213 -0.00023 -0.00007 16 2 C 1S 0.69444 -0.09459 0.10667 0.07110 0.08168 17 2S 0.03508 0.18048 -0.20840 -0.14120 -0.16627 18 2PX 0.00019 0.05320 0.00146 -0.06320 -0.01277 19 2PY 0.00030 0.02129 -0.04046 0.08254 0.10012 20 2PZ 0.00003 0.00605 -0.00472 0.00072 0.01322 21 3S -0.01777 0.11777 -0.15103 -0.09255 -0.12216 22 3PX -0.00408 0.00427 0.01018 0.01017 0.02883 23 3PY -0.00310 0.00420 -0.00770 0.01913 0.02990 24 3PZ -0.00057 0.00032 -0.00006 0.00161 0.00661 25 4XX -0.00622 0.00286 0.00107 -0.00650 -0.00383 26 4YY -0.00607 0.00287 -0.00517 0.00716 0.00766 27 4ZZ -0.00650 -0.01027 0.01055 0.00639 0.00662 28 4XY -0.00016 -0.00053 -0.00090 0.00511 -0.00013 29 4XZ 0.00000 0.00116 -0.00116 -0.00107 -0.00078 30 4YZ 0.00006 0.00143 -0.00213 0.00023 0.00007 31 3 C 1S -0.10453 -0.09345 0.01374 0.12703 0.01630 32 2S -0.00568 0.17797 -0.02672 -0.24751 -0.03185 33 2PX 0.00014 -0.00901 0.11130 0.01547 0.17697 34 2PY -0.00015 0.05392 -0.01228 -0.01928 -0.00992 35 2PZ 0.00001 0.00479 0.00835 -0.00446 0.02478 36 3S 0.00857 0.11453 -0.02393 -0.19631 -0.04511 37 3PX -0.00106 0.00190 0.01988 -0.00161 0.04359 38 3PY 0.00328 0.00372 -0.00462 0.00224 -0.00772 39 3PZ 0.00016 0.00039 0.00141 -0.00040 0.00629 40 4XX 0.00067 0.00322 0.00218 -0.00281 0.00229 41 4YY 0.00077 0.00207 -0.00012 -0.00072 -0.00003 42 4ZZ 0.00088 -0.00996 0.00166 0.01210 0.00186 43 4XY 0.00005 -0.00092 0.00963 0.00153 0.00825 44 4XZ -0.00003 0.00143 0.00122 -0.00183 0.00177 45 4YZ -0.00001 0.00130 0.00062 -0.00177 0.00138 46 4 C 1S 0.00158 -0.08891 -0.11036 0.06497 -0.09968 47 2S 0.00028 0.16585 0.21366 -0.12525 0.20103 48 2PX 0.00004 -0.03811 0.02306 0.04490 0.01753 49 2PY 0.00000 0.01953 0.03978 0.06589 -0.09943 50 2PZ -0.00002 -0.01075 -0.00823 0.00042 0.02955 51 3S -0.00343 0.13042 0.18388 -0.10939 0.19904 52 3PX 0.00112 -0.00740 0.01053 0.00690 0.01098 53 3PY -0.00059 0.00398 0.00530 0.01486 -0.03774 54 3PZ 0.00049 0.00116 -0.00155 -0.00203 0.01319 55 4XX 0.00009 0.00180 -0.00533 -0.00610 -0.00042 56 4YY 0.00005 0.00132 0.00352 0.00675 -0.01030 57 4ZZ 0.00004 -0.00319 0.00002 0.00075 0.00400 58 4XY 0.00001 0.00046 -0.00175 -0.00408 -0.00252 59 4XZ -0.00002 0.00094 -0.00126 -0.00099 -0.00146 60 4YZ 0.00004 -0.00087 -0.00149 -0.00242 0.00406 61 5 C 1S -0.00158 -0.08891 -0.11038 -0.06493 0.09968 62 2S -0.00028 0.16585 0.21370 0.12518 -0.20103 63 2PX -0.00004 -0.03811 0.02305 -0.04491 -0.01753 64 2PY 0.00000 -0.01953 -0.03976 0.06590 -0.09943 65 2PZ -0.00002 0.01075 0.00823 0.00042 0.02955 66 3S 0.00343 0.13042 0.18392 0.10933 -0.19904 67 3PX -0.00112 -0.00740 0.01052 -0.00690 -0.01098 68 3PY -0.00059 -0.00398 -0.00529 0.01486 -0.03774 69 3PZ 0.00049 -0.00116 0.00155 -0.00203 0.01319 70 4XX -0.00009 0.00180 -0.00533 0.00610 0.00042 71 4YY -0.00005 0.00132 0.00352 -0.00675 0.01030 72 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00400 73 4XY 0.00001 -0.00046 0.00175 -0.00408 -0.00252 74 4XZ -0.00002 -0.00094 0.00126 -0.00099 -0.00146 75 4YZ -0.00004 -0.00087 -0.00149 0.00242 -0.00406 76 6 C 1S 0.10451 -0.09345 0.01370 -0.12703 -0.01630 77 2S 0.00568 0.17797 -0.02664 0.24752 0.03185 78 2PX -0.00014 -0.00901 0.11130 -0.01550 -0.17697 79 2PY -0.00015 -0.05392 0.01227 -0.01929 -0.00992 80 2PZ 0.00001 -0.00479 -0.00835 -0.00446 0.02478 81 3S -0.00857 0.11453 -0.02387 0.19632 0.04511 82 3PX 0.00106 0.00190 0.01988 0.00160 -0.04359 83 3PY 0.00328 -0.00372 0.00462 0.00224 -0.00772 84 3PZ 0.00016 -0.00039 -0.00141 -0.00040 0.00629 85 4XX -0.00067 0.00322 0.00218 0.00281 -0.00229 86 4YY -0.00077 0.00207 -0.00012 0.00072 0.00003 87 4ZZ -0.00088 -0.00996 0.00166 -0.01210 -0.00186 88 4XY 0.00005 0.00092 -0.00963 0.00153 0.00825 89 4XZ -0.00003 -0.00143 -0.00122 -0.00183 0.00177 90 4YZ 0.00001 0.00130 0.00062 0.00177 -0.00138 91 7 H 1S 0.00031 0.03719 -0.06377 0.03936 0.07810 92 2S -0.00038 0.00395 -0.01384 0.00178 0.02240 93 8 H 1S -0.00031 0.03719 -0.06378 -0.03933 -0.07810 94 2S 0.00038 0.00395 -0.01384 -0.00178 -0.02240 95 9 H 1S 0.00007 0.03730 -0.00383 -0.07613 -0.00677 96 2S 0.00029 0.00380 -0.00142 -0.01650 -0.00274 97 10 H 1S 0.00010 0.04226 0.06653 -0.03891 0.09245 98 2S -0.00014 0.00201 0.01522 -0.00592 0.03349 99 11 H 1S -0.00008 0.03980 0.07055 0.04055 -0.09369 100 2S -0.00012 0.00520 0.01518 0.00873 -0.03606 101 12 H 1S -0.00007 0.03730 -0.00381 0.07613 0.00677 102 2S -0.00029 0.00380 -0.00142 0.01651 0.00274 103 13 H 1S -0.00010 0.04226 0.06654 0.03889 -0.09245 104 2S 0.00014 0.00201 0.01522 0.00591 -0.03349 105 14 H 1S 0.00008 0.03980 0.07054 -0.04057 0.09369 106 2S 0.00012 0.00520 0.01518 -0.00874 0.03606 11 12 13 14 15 O O O O O Eigenvalues -- -0.58447 -0.50003 -0.47829 -0.44088 -0.41873 1 1 C 1S 0.05625 0.00478 0.06180 -0.02902 0.00819 2 2S -0.11642 -0.01023 -0.12992 0.05753 -0.01418 3 2PX 0.13642 0.20005 0.08290 -0.10264 -0.15389 4 2PY 0.13946 -0.10373 -0.06511 0.02290 -0.22440 5 2PZ 0.00523 -0.02173 0.00186 0.06820 -0.02149 6 3S -0.09320 -0.01650 -0.11754 0.09070 -0.02047 7 3PX 0.05174 0.06984 0.05228 -0.01961 -0.05794 8 3PY 0.03491 -0.03245 -0.02401 0.00311 -0.08183 9 3PZ -0.00016 -0.00617 0.00157 0.03025 -0.00837 10 4XX 0.00311 -0.00260 -0.00506 0.00385 -0.00088 11 4YY -0.00407 -0.00195 0.00928 -0.00363 0.00341 12 4ZZ 0.00442 -0.00020 0.00407 -0.00302 0.00085 13 4XY 0.00665 -0.00155 0.00956 -0.00951 -0.00234 14 4XZ 0.00086 0.00043 0.00381 0.00150 -0.00069 15 4YZ -0.00218 -0.00088 -0.00014 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-0.13585 10 4XX 0.48073 -0.20591 0.52555 0.62882 -0.36367 11 4YY -0.13505 -0.13657 -0.29278 -0.50949 0.49409 12 4ZZ -0.39309 0.27613 -0.15110 -0.06865 -0.33073 13 4XY 0.16955 -0.45923 0.09805 0.50811 0.63120 14 4XZ -0.11253 0.08321 -0.08938 0.01944 0.07712 15 4YZ -0.01773 0.14810 0.00401 -0.07876 0.07692 16 2 C 1S 0.05518 0.02916 -0.02168 -0.00170 0.06893 17 2S 0.25975 -0.14792 0.12185 -0.12389 -0.12087 18 2PX -0.12381 -0.40758 0.20014 -0.30921 -0.09494 19 2PY 0.12451 0.32709 0.02925 0.35801 -0.04423 20 2PZ -0.01398 -0.00151 0.02685 0.01020 -0.01962 21 3S -2.81263 -1.17351 0.94730 -0.19996 -2.16251 22 3PX -1.68420 -0.58151 0.38105 -0.92261 -0.91713 23 3PY -0.31256 0.23158 -0.46199 1.51668 -0.72025 24 3PZ -0.16347 -0.06143 0.01663 0.13930 -0.13585 25 4XX -0.48072 -0.20590 0.52555 -0.62882 0.36368 26 4YY 0.13505 -0.13658 -0.29278 0.50949 -0.49409 27 4ZZ 0.39309 0.27613 -0.15111 0.06865 0.33073 28 4XY 0.16955 0.45924 -0.09806 0.50812 0.63119 29 4XZ -0.11253 -0.08321 0.08938 0.01944 0.07712 30 4YZ 0.01773 0.14810 0.00401 0.07875 -0.07692 31 3 C 1S -0.05988 -0.05421 -0.01267 -0.00388 -0.04822 32 2S -0.08023 0.15228 -0.01974 0.19178 0.07417 33 2PX -0.15960 -0.29340 0.30355 -0.41224 -0.17713 34 2PY 0.20629 0.20719 -0.06059 0.18928 0.08333 35 2PZ 0.00641 0.00996 0.01985 -0.01448 -0.00176 36 3S 3.00844 1.35431 -0.16028 0.73264 1.78638 37 3PX -0.05475 -0.58103 1.00633 -1.43825 0.16982 38 3PY 1.22477 0.56847 -0.00265 0.05674 0.85237 39 3PZ 0.16879 0.05279 0.07926 -0.22452 0.09902 40 4XX 0.21562 0.68311 0.29627 0.13851 0.62320 41 4YY 0.23401 -0.34919 -0.40768 0.04565 -0.50566 42 4ZZ -0.39489 -0.41686 -0.00535 -0.09936 -0.22927 43 4XY -0.03768 -0.42086 0.68201 -0.68661 0.05432 44 4XZ -0.00412 -0.05538 0.10075 -0.02791 0.13881 45 4YZ 0.10746 -0.00870 -0.01540 -0.08033 -0.01785 46 4 C 1S -0.01113 0.01259 0.04065 0.00201 0.04649 47 2S 0.19470 -0.01778 -0.10971 0.00228 0.02317 48 2PX 0.11369 0.07566 0.20465 -0.12035 0.13444 49 2PY 0.23102 0.09821 0.09648 -0.14955 0.06509 50 2PZ -0.03770 0.01890 0.03734 0.00372 0.02630 51 3S -0.75775 -0.15826 -0.76871 0.22404 -1.45339 52 3PX 0.72189 0.11482 0.38339 -0.52983 0.40365 53 3PY 0.60490 -0.11542 0.26351 -0.77475 -0.05174 54 3PZ 0.04603 -0.12836 0.08922 0.06960 0.15585 55 4XX -0.55983 0.09418 -0.19158 0.36863 0.01778 56 4YY 0.60178 -0.15978 0.08241 -0.36421 -0.06018 57 4ZZ -0.13245 0.12342 0.19640 0.02669 0.16552 58 4XY -0.09325 -0.16178 -0.33461 0.12385 -0.36793 59 4XZ -0.09048 -0.11280 -0.17892 0.07461 -0.03769 60 4YZ -0.25649 -0.15970 -0.04707 0.14782 0.00311 61 5 C 1S 0.01114 0.01259 0.04065 -0.00201 -0.04649 62 2S -0.19470 -0.01778 -0.10971 -0.00228 -0.02317 63 2PX -0.11368 0.07566 0.20465 0.12035 -0.13444 64 2PY 0.23102 -0.09821 -0.09648 -0.14955 0.06509 65 2PZ -0.03770 -0.01890 -0.03734 0.00372 0.02630 66 3S 0.75774 -0.15827 -0.76871 -0.22404 1.45339 67 3PX -0.72188 0.11482 0.38339 0.52983 -0.40365 68 3PY 0.60490 0.11542 -0.26352 -0.77476 -0.05174 69 3PZ 0.04603 0.12835 -0.08922 0.06960 0.15585 70 4XX 0.55982 0.09418 -0.19158 -0.36863 -0.01779 71 4YY -0.60178 -0.15978 0.08241 0.36421 0.06018 72 4ZZ 0.13245 0.12342 0.19640 -0.02669 -0.16552 73 4XY -0.09326 0.16178 0.33461 0.12385 -0.36793 74 4XZ -0.09048 0.11280 0.17892 0.07460 -0.03769 75 4YZ 0.25649 -0.15970 -0.04708 -0.14782 -0.00311 76 6 C 1S 0.05988 -0.05421 -0.01268 0.00388 0.04822 77 2S 0.08023 0.15228 -0.01974 -0.19178 -0.07417 78 2PX 0.15961 -0.29339 0.30355 0.41224 0.17713 79 2PY 0.20629 -0.20719 0.06059 0.18928 0.08333 80 2PZ 0.00641 -0.00996 -0.01985 -0.01448 -0.00176 81 3S -3.00844 1.35431 -0.16026 -0.73264 -1.78638 82 3PX 0.05477 -0.58103 1.00633 1.43825 -0.16982 83 3PY 1.22477 -0.56846 0.00264 0.05673 0.85237 84 3PZ 0.16879 -0.05278 -0.07926 -0.22452 0.09902 85 4XX -0.21562 0.68312 0.29626 -0.13852 -0.62319 86 4YY -0.23401 -0.34919 -0.40767 -0.04564 0.50566 87 4ZZ 0.39489 -0.41686 -0.00535 0.09936 0.22927 88 4XY -0.03769 0.42086 -0.68202 -0.68661 0.05433 89 4XZ -0.00412 0.05538 -0.10075 -0.02790 0.13881 90 4YZ -0.10746 -0.00870 -0.01540 0.08033 0.01785 91 7 H 1S -0.09973 -0.06199 -0.18081 0.00706 0.29052 92 2S 0.38870 -0.07434 0.10628 0.01248 0.09953 93 8 H 1S 0.09973 -0.06199 -0.18081 -0.00706 -0.29052 94 2S -0.38870 -0.07434 0.10628 -0.01248 -0.09953 95 9 H 1S -0.15197 0.16001 0.21712 -0.04077 0.22386 96 2S 0.31303 0.03326 -0.09605 -0.00746 0.04005 97 10 H 1S 0.07844 -0.01099 -0.00519 -0.03292 0.01151 98 2S -0.04003 0.05791 -0.00891 0.00776 0.02606 99 11 H 1S -0.10652 -0.08065 -0.07915 0.01899 0.03146 100 2S -0.03533 0.00364 -0.01533 -0.02219 -0.12833 101 12 H 1S 0.15197 0.16001 0.21712 0.04077 -0.22386 102 2S -0.31303 0.03326 -0.09605 0.00746 -0.04005 103 13 H 1S -0.07844 -0.01099 -0.00519 0.03292 -0.01151 104 2S 0.04003 0.05791 -0.00892 -0.00776 -0.02606 105 14 H 1S 0.10652 -0.08065 -0.07915 -0.01899 -0.03146 106 2S 0.03532 0.00364 -0.01533 0.02219 0.12833 101 102 103 104 105 V V V V V Eigenvalues -- 4.09487 4.16573 4.17128 4.36363 4.39084 1 1 C 1S -0.26875 0.14339 0.19157 0.08646 0.24384 2 2S 1.78536 -0.95088 -1.03705 -0.44277 -1.42765 3 2PX 0.01796 -0.10155 0.15717 0.15348 0.11875 4 2PY -0.03936 -0.14693 0.06957 0.10597 -0.06540 5 2PZ -0.00563 -0.00248 -0.00426 -0.00536 -0.02447 6 3S 0.59997 -0.35612 -0.90306 -0.74303 -1.74820 7 3PX -0.03717 0.03847 -0.24595 -0.23473 -0.34960 8 3PY 0.01696 0.14264 -0.04486 -0.03078 0.16189 9 3PZ 0.00816 -0.00070 0.03332 0.02557 0.04586 10 4XX -1.07655 0.45091 0.82081 0.45127 1.00444 11 4YY -0.95395 0.63203 0.65029 0.35830 1.15947 12 4ZZ -1.03917 0.56873 0.73455 0.30039 0.90417 13 4XY 0.00672 -0.05382 0.07807 0.12359 0.10721 14 4XZ 0.00890 -0.00126 -0.00379 -0.01381 0.00874 15 4YZ 0.01470 0.01800 -0.01865 -0.00938 0.02271 16 2 C 1S -0.26875 -0.14339 0.19158 0.08646 -0.24384 17 2S 1.78535 0.95085 -1.03708 -0.44276 1.42766 18 2PX 0.01796 0.10155 0.15717 0.15348 -0.11875 19 2PY 0.03936 -0.14693 -0.06957 -0.10597 -0.06539 20 2PZ 0.00563 -0.00248 0.00426 0.00536 -0.02447 21 3S 0.59996 0.35610 -0.90307 -0.74302 1.74821 22 3PX -0.03717 -0.03848 -0.24594 -0.23473 0.34961 23 3PY -0.01696 0.14265 0.04486 0.03079 0.16189 24 3PZ -0.00816 -0.00071 -0.03332 -0.02557 0.04586 25 4XX -1.07655 -0.45089 0.82082 0.45126 -1.00445 26 4YY -0.95395 -0.63202 0.65031 0.35829 -1.15948 27 4ZZ -1.03917 -0.56872 0.73457 0.30038 -0.90417 28 4XY -0.00672 -0.05382 -0.07807 -0.12359 0.10721 29 4XZ -0.00890 -0.00127 0.00379 0.01381 0.00874 30 4YZ 0.01470 -0.01800 -0.01865 -0.00938 -0.02271 31 3 C 1S -0.16096 -0.29553 -0.13836 -0.26718 0.05310 32 2S 1.13959 1.82614 0.78050 1.55325 -0.20463 33 2PX -0.08425 -0.01642 0.17223 0.03284 -0.17191 34 2PY 0.06926 -0.04815 -0.06425 -0.14176 0.07193 35 2PZ 0.00121 -0.00950 0.00279 -0.01210 -0.01315 36 3S 0.21860 0.92657 0.64612 1.75676 -0.49675 37 3PX -0.00101 -0.00713 -0.23890 0.07673 0.29185 38 3PY -0.06498 0.08851 0.13437 0.38635 -0.17290 39 3PZ 0.01155 0.00378 0.01988 0.05643 0.02447 40 4XX -0.56078 -1.14337 -0.54827 -1.27938 0.26084 41 4YY -0.63448 -1.14060 -0.56457 -1.03614 0.20631 42 4ZZ -0.62136 -1.14570 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-1.14497 1.35262 63 2PX -0.04870 0.05338 0.01452 -0.09648 0.02200 64 2PY -0.00695 -0.06338 -0.02083 0.03431 0.06109 65 2PZ 0.00102 -0.02262 0.00841 0.00717 -0.01436 66 3S 0.37583 -0.49042 1.04299 -1.31471 1.70498 67 3PX 0.07356 -0.07408 0.01552 0.23941 -0.01039 68 3PY 0.07779 0.08800 0.09994 -0.06740 -0.11128 69 3PZ 0.06345 0.06817 -0.02995 0.05072 0.00407 70 4XX -0.38040 0.24193 -0.98998 0.92800 -0.91063 71 4YY -0.36721 0.38563 -0.88857 0.76199 -1.08007 72 4ZZ -0.42453 0.39053 -1.04259 0.77960 -0.93631 73 4XY -0.04470 0.08152 -0.02229 -0.11039 0.00120 74 4XZ -0.01350 0.02392 -0.01685 -0.03955 -0.00470 75 4YZ -0.00638 -0.02835 -0.02385 0.06202 0.05230 76 6 C 1S -0.16096 0.29553 -0.13837 -0.26718 -0.05309 77 2S 1.13959 -1.82612 0.78054 1.55325 0.20462 78 2PX -0.08425 0.01643 0.17223 0.03284 0.17191 79 2PY -0.06925 -0.04815 0.06425 0.14176 0.07193 80 2PZ -0.00121 -0.00950 -0.00279 0.01210 -0.01315 81 3S 0.21860 -0.92656 0.64614 1.75676 0.49674 82 3PX -0.00101 0.00712 -0.23890 0.07672 -0.29185 83 3PY 0.06499 0.08850 -0.13437 -0.38635 -0.17289 84 3PZ -0.01155 0.00378 -0.01988 -0.05643 0.02447 85 4XX -0.56078 1.14335 -0.54830 -1.27938 -0.26083 86 4YY -0.63448 1.14059 -0.56460 -1.03614 -0.20630 87 4ZZ -0.62136 1.14569 -0.50488 -1.00082 -0.17273 88 4XY 0.02972 0.02958 -0.16095 -0.00756 -0.14295 89 4XZ -0.00873 -0.00427 -0.01753 0.02197 -0.01269 90 4YZ 0.00426 0.00609 0.02698 -0.01571 -0.00510 91 7 H 1S 0.12410 -0.05411 -0.07387 -0.03066 -0.07097 92 2S -0.23406 0.08904 0.08418 0.04324 0.13598 93 8 H 1S 0.12410 0.05411 -0.07388 -0.03066 0.07097 94 2S -0.23406 -0.08904 0.08418 0.04324 -0.13598 95 9 H 1S 0.08173 0.12136 0.07260 0.07887 -0.02865 96 2S -0.14594 -0.20283 -0.08891 -0.14051 0.00943 97 10 H 1S 0.06051 0.02630 0.09164 -0.00668 -0.01736 98 2S -0.11507 -0.19270 -0.31338 0.20055 0.29517 99 11 H 1S 0.02638 -0.02699 0.07566 -0.03949 0.02450 100 2S -0.16213 0.09973 -0.26455 0.15534 -0.27036 101 12 H 1S 0.08173 -0.12136 0.07260 0.07887 0.02865 102 2S -0.14594 0.20282 -0.08891 -0.14051 -0.00943 103 13 H 1S 0.06051 -0.02630 0.09165 -0.00668 0.01736 104 2S -0.11507 0.19269 -0.31338 0.20054 -0.29517 105 14 H 1S 0.02638 0.02699 0.07566 -0.03950 -0.02450 106 2S -0.16213 -0.09973 -0.26454 0.15534 0.27036 106 V Eigenvalues -- 4.62046 1 1 C 1S -0.20041 2 2S 1.05590 3 2PX -0.16021 4 2PY 0.02014 5 2PZ 0.00732 6 3S 2.26842 7 3PX 0.67458 8 3PY -0.40466 9 3PZ -0.07387 10 4XX -0.85249 11 4YY -1.00342 12 4ZZ -0.70174 13 4XY -0.15706 14 4XZ -0.00582 15 4YZ -0.03650 16 2 C 1S 0.20041 17 2S -1.05590 18 2PX 0.16021 19 2PY 0.02013 20 2PZ 0.00732 21 3S -2.26842 22 3PX -0.67459 23 3PY -0.40466 24 3PZ -0.07387 25 4XX 0.85249 26 4YY 1.00343 27 4ZZ 0.70174 28 4XY -0.15706 29 4XZ -0.00582 30 4YZ 0.03650 31 3 C 1S -0.16914 32 2S 0.92145 33 2PX 0.08597 34 2PY -0.12307 35 2PZ -0.00989 36 3S 2.13972 37 3PX 0.06484 38 3PY 0.63269 39 3PZ 0.06434 40 4XX -0.95390 41 4YY -0.66630 42 4ZZ -0.59276 43 4XY 0.01994 44 4XZ -0.05746 45 4YZ 0.00376 46 4 C 1S 0.25039 47 2S -1.24713 48 2PX 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0.56639 36 3S 0.52843 37 3PX 0.17773 38 3PY 0.23344 39 3PZ 0.41769 40 4XX 0.00061 41 4YY 0.01392 42 4ZZ -0.02389 43 4XY 0.00956 44 4XZ 0.00670 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70645 49 2PY 0.69336 50 2PZ 0.70843 51 3S 0.59895 52 3PX 0.30011 53 3PY 0.25675 54 3PZ 0.33749 55 4XX 0.00060 56 4YY -0.00258 57 4ZZ 0.00640 58 4XY 0.00979 59 4XZ 0.00714 60 4YZ 0.00530 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70645 64 2PY 0.69336 65 2PZ 0.70843 66 3S 0.59894 67 3PX 0.30011 68 3PY 0.25674 69 3PZ 0.33749 70 4XX 0.00060 71 4YY -0.00258 72 4ZZ 0.00640 73 4XY 0.00979 74 4XZ 0.00714 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74660 79 2PY 0.73950 80 2PZ 0.56639 81 3S 0.52843 82 3PX 0.17773 83 3PY 0.23344 84 3PZ 0.41769 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02389 88 4XY 0.00956 89 4XZ 0.00670 90 4YZ 0.00182 91 7 H 1S 0.53372 92 2S 0.34368 93 8 H 1S 0.53372 94 2S 0.34368 95 9 H 1S 0.53325 96 2S 0.34187 97 10 H 1S 0.52384 98 2S 0.32855 99 11 H 1S 0.52697 100 2S 0.33315 101 12 H 1S 0.53325 102 2S 0.34187 103 13 H 1S 0.52384 104 2S 0.32855 105 14 H 1S 0.52697 106 2S 0.33315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825975 0.429134 -0.031660 -0.028935 -0.030614 0.670268 2 C 0.429134 4.825975 0.670268 -0.030613 -0.028935 -0.031660 3 C -0.031660 0.670268 4.922753 0.372520 -0.028673 -0.037649 4 C -0.028935 -0.030613 0.372520 5.040221 0.362447 -0.028673 5 C -0.030614 -0.028935 -0.028673 0.362447 5.040221 0.372520 6 C 0.670268 -0.031660 -0.037649 -0.028673 0.372520 4.922753 7 H 0.361993 -0.049165 0.006191 -0.000089 0.006349 -0.049849 8 H -0.049165 0.361993 -0.049849 0.006349 -0.000089 0.006191 9 H 0.005229 -0.035670 0.361647 -0.055440 0.004290 0.000227 10 H 0.003185 -0.006244 -0.041561 0.360163 -0.035403 0.001168 11 H 0.002293 0.000788 0.003497 -0.032528 0.365534 -0.030330 12 H -0.035669 0.005229 0.000227 0.004290 -0.055440 0.361647 13 H -0.006244 0.003185 0.001168 -0.035403 0.360162 -0.041561 14 H 0.000788 0.002293 -0.030330 0.365534 -0.032528 0.003497 7 8 9 10 11 12 1 C 0.361993 -0.049165 0.005229 0.003185 0.002293 -0.035669 2 C -0.049165 0.361993 -0.035670 -0.006244 0.000788 0.005229 3 C 0.006191 -0.049849 0.361647 -0.041561 0.003497 0.000227 4 C -0.000089 0.006349 -0.055440 0.360163 -0.032528 0.004290 5 C 0.006349 -0.000089 0.004290 -0.035403 0.365534 -0.055440 6 C -0.049849 0.006191 0.000227 0.001168 -0.030330 0.361647 7 H 0.615770 -0.005761 -0.000167 0.000013 -0.000145 -0.007568 8 H -0.005761 0.615770 -0.007568 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007568 0.604666 0.002227 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002227 0.609677 -0.009118 -0.000053 11 H -0.000145 0.000009 -0.000150 -0.009118 0.600976 -0.004135 12 H -0.007568 -0.000167 0.000012 -0.000053 -0.004135 0.604666 13 H -0.000180 0.000013 -0.000053 0.006397 -0.037878 0.002227 14 H 0.000009 -0.000145 -0.004135 -0.037878 0.001307 -0.000150 13 14 1 C -0.006244 0.000788 2 C 0.003185 0.002293 3 C 0.001168 -0.030330 4 C -0.035403 0.365534 5 C 0.360162 -0.032528 6 C -0.041561 0.003497 7 H -0.000180 0.000009 8 H 0.000013 -0.000145 9 H -0.000053 -0.004135 10 H 0.006397 -0.037878 11 H -0.037878 0.001307 12 H 0.002227 -0.000150 13 H 0.609677 -0.009118 14 H -0.009118 0.600976 Mulliken charges: 1 1 C -0.116577 2 C -0.116577 3 C -0.118549 4 C -0.299843 5 C -0.299843 6 C -0.118549 7 H 0.122599 8 H 0.122599 9 H 0.124885 10 H 0.147607 11 H 0.139878 12 H 0.124885 13 H 0.147608 14 H 0.139878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006022 2 C 0.006022 3 C 0.006335 4 C -0.012358 5 C -0.012358 6 C 0.006335 Electronic spatial extent (au): = 510.9202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4277 Y= 0.0000 Z= 0.0000 Tot= 0.4277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1724 YY= -34.7571 ZZ= -38.5358 XY= 0.0000 XZ= 0.0000 YZ= 0.4003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6494 YY= 1.0647 ZZ= -2.7141 XY= 0.0000 XZ= 0.0000 YZ= 0.4003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6547 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6949 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9753 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.4069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9933 YYYY= -298.6577 ZZZZ= -58.1347 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.7628 ZZZX= 0.0000 ZZZY= -1.5721 XXYY= -104.0459 XXZZ= -65.0871 YYZZ= -66.6053 XXYZ= 2.9546 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183718149859D+02 E-N=-9.765283363516D+02 KE= 2.310712600392D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186321 15.882194 2 O -10.186120 15.887972 3 O -10.180664 15.878403 4 O -10.180660 15.878967 5 O -10.178181 15.878750 6 O -10.177861 15.886295 7 O -0.830319 1.424515 8 O -0.735728 1.479377 9 O -0.735375 1.570441 10 O -0.612215 1.435799 11 O -0.584467 1.399966 12 O -0.500029 0.935361 13 O -0.478294 1.209652 14 O -0.440884 1.000810 15 O -0.418735 1.378092 16 O -0.408690 1.207584 17 O -0.383862 1.203054 18 O -0.363563 1.065150 19 O -0.329077 1.375318 20 O -0.311846 1.341070 21 O -0.300714 1.026181 22 O -0.203240 1.190678 23 V -0.017216 1.267594 24 V 0.088382 1.112349 25 V 0.097574 1.115171 26 V 0.134094 0.915189 27 V 0.136975 1.050406 28 V 0.149954 1.000435 29 V 0.168561 1.266187 30 V 0.174834 1.226788 31 V 0.194435 1.177260 32 V 0.216057 1.086214 33 V 0.236960 1.438252 34 V 0.262722 1.660917 35 V 0.266389 1.447892 36 V 0.347028 1.431944 37 V 0.425338 1.887316 38 V 0.487086 1.512796 39 V 0.501743 1.713762 40 V 0.528890 1.953569 41 V 0.547189 1.769075 42 V 0.584230 2.162259 43 V 0.588239 1.974713 44 V 0.608600 2.151410 45 V 0.610815 2.059701 46 V 0.637009 2.108521 47 V 0.648305 2.477033 48 V 0.656182 2.009278 49 V 0.660850 2.312937 50 V 0.716808 2.239257 51 V 0.732884 2.198675 52 V 0.767239 2.558082 53 V 0.832927 2.604770 54 V 0.852487 2.738905 55 V 0.856942 2.494228 56 V 0.867514 2.719270 57 V 0.876774 2.633457 58 V 0.907085 2.702258 59 V 0.910158 2.464457 60 V 0.938434 2.609094 61 V 0.944753 2.675966 62 V 0.968024 2.497768 63 V 1.046566 2.081761 64 V 1.061011 2.260343 65 V 1.076479 2.200338 66 V 1.168335 2.278711 67 V 1.235388 2.286313 68 V 1.347743 2.475623 69 V 1.365385 2.406266 70 V 1.411476 2.460109 71 V 1.495035 2.629100 72 V 1.515402 2.709041 73 V 1.582989 2.714168 74 V 1.621032 2.787363 75 V 1.724101 3.066662 76 V 1.753116 2.803513 77 V 1.851389 3.071103 78 V 1.872502 3.153128 79 V 1.875191 3.142369 80 V 1.932524 3.326677 81 V 1.962363 3.505395 82 V 2.009117 3.468536 83 V 2.042858 3.295063 84 V 2.064085 3.407230 85 V 2.166056 3.491742 86 V 2.196634 3.569933 87 V 2.218082 3.540956 88 V 2.239615 3.488869 89 V 2.338490 3.662004 90 V 2.361660 3.714337 91 V 2.394967 3.749474 92 V 2.512755 3.905806 93 V 2.540059 4.147842 94 V 2.567662 3.887472 95 V 2.618719 4.105608 96 V 2.678651 4.283348 97 V 2.691460 4.612086 98 V 2.749217 4.433986 99 V 2.960410 4.843857 100 V 3.200577 4.950328 101 V 4.094875 10.158845 102 V 4.165731 10.207399 103 V 4.171282 10.224705 104 V 4.363634 10.191127 105 V 4.390839 10.253130 106 V 4.620460 10.358884 Total kinetic energy from orbitals= 2.310712600392D+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 -0.001096139 -0.000079297 -0.001527703 2 6 -0.001096177 0.000079507 0.001527690 3 6 0.001487393 -0.004611703 0.003887694 4 6 -0.008397655 -0.000081917 -0.004636331 5 6 -0.008397835 0.000081797 0.004635982 6 6 0.001487928 0.004612239 -0.003887731 7 1 -0.001289935 0.003309327 0.000435490 8 1 -0.001289654 -0.003309467 -0.000435436 9 1 0.004399492 -0.001343691 -0.000329064 10 1 0.000449452 0.000069676 0.005049011 11 1 0.004447124 -0.002297190 0.004589344 12 1 0.004399446 0.001343198 0.000329048 13 1 0.000449392 -0.000069648 -0.005048735 14 1 0.004447167 0.002297167 -0.004589261 ------------------------------------------------------------------- Cartesian Forces: Max 0.008397835 RMS 0.003380967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006625482 RMS 0.002403339 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 --- 0.00533 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03849 0.05424 Eigenvalues --- 0.05795 0.09486 0.09547 0.09667 0.12228 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21057 Eigenvalues --- 0.21200 0.21999 0.27767 0.31023 0.31652 Eigenvalues --- 0.32385 0.32385 0.32887 0.32887 0.35141 Eigenvalues --- 0.35141 0.35176 0.35176 0.35488 0.53762 Eigenvalues --- 0.55627 RFO step: Lambda=-2.17280087D-03 EMin= 5.33262906D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02488794 RMS(Int)= 0.00052633 Iteration 2 RMS(Cart)= 0.00054682 RMS(Int)= 0.00025779 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76790 0.00396 0.00000 0.01208 0.01216 2.78006 R2 2.53653 -0.00178 0.00000 -0.00273 -0.00266 2.53387 R3 2.05446 0.00026 0.00000 0.00073 0.00073 2.05520 R4 2.53653 -0.00178 0.00000 -0.00273 -0.00266 2.53387 R5 2.05446 0.00026 0.00000 0.00073 0.00073 2.05520 R6 2.83801 0.00594 0.00000 0.01762 0.01761 2.85562 R7 2.05391 0.00117 0.00000 0.00330 0.00330 2.05721 R8 2.91137 0.00335 0.00000 0.01035 0.01016 2.92153 R9 2.10146 -0.00499 0.00000 -0.01531 -0.01531 2.08615 R10 2.09250 -0.00663 0.00000 -0.02001 -0.02001 2.07249 R11 2.83801 0.00594 0.00000 0.01762 0.01762 2.85562 R12 2.09250 -0.00663 0.00000 -0.02001 -0.02001 2.07249 R13 2.10146 -0.00499 0.00000 -0.01531 -0.01531 2.08615 R14 2.05391 0.00117 0.00000 0.00330 0.00330 2.05721 A1 2.10501 0.00167 0.00000 0.00536 0.00524 2.11025 A2 2.04183 0.00277 0.00000 0.01955 0.01941 2.06124 A3 2.13634 -0.00444 0.00000 -0.02485 -0.02498 2.11136 A4 2.10501 0.00167 0.00000 0.00536 0.00524 2.11025 A5 2.04183 0.00277 0.00000 0.01955 0.01941 2.06124 A6 2.13634 -0.00444 0.00000 -0.02485 -0.02498 2.11136 A7 2.12779 -0.00197 0.00000 -0.01439 -0.01467 2.11311 A8 2.13620 -0.00351 0.00000 -0.02108 -0.02123 2.11497 A9 2.01876 0.00546 0.00000 0.03437 0.03414 2.05290 A10 1.97876 0.00001 0.00000 -0.00631 -0.00684 1.97193 A11 1.88455 0.00055 0.00000 0.00732 0.00767 1.89222 A12 1.92570 -0.00071 0.00000 -0.00310 -0.00309 1.92261 A13 1.91219 0.00015 0.00000 0.00602 0.00601 1.91820 A14 1.90959 0.00067 0.00000 0.00592 0.00622 1.91580 A15 1.84834 -0.00074 0.00000 -0.01008 -0.01015 1.83819 A16 1.97876 0.00001 0.00000 -0.00631 -0.00684 1.97193 A17 1.90959 0.00067 0.00000 0.00592 0.00622 1.91580 A18 1.91219 0.00015 0.00000 0.00602 0.00601 1.91820 A19 1.92570 -0.00071 0.00000 -0.00310 -0.00309 1.92261 A20 1.88455 0.00055 0.00000 0.00732 0.00767 1.89222 A21 1.84834 -0.00074 0.00000 -0.01008 -0.01015 1.83819 A22 2.12779 -0.00197 0.00000 -0.01439 -0.01468 2.11311 A23 2.13620 -0.00351 0.00000 -0.02108 -0.02123 2.11497 A24 2.01876 0.00546 0.00000 0.03437 0.03414 2.05290 D1 0.18563 0.00064 0.00000 0.02411 0.02437 0.21000 D2 -2.95355 -0.00002 0.00000 -0.00541 -0.00544 -2.95899 D3 -2.95355 -0.00002 0.00000 -0.00541 -0.00544 -2.95899 D4 0.19046 -0.00069 0.00000 -0.03493 -0.03525 0.15521 D5 0.02726 -0.00014 0.00000 -0.00086 -0.00098 0.02628 D6 3.13559 -0.00080 0.00000 -0.04155 -0.04079 3.09480 D7 -3.11688 0.00058 0.00000 0.03036 0.02975 -3.08713 D8 -0.00855 -0.00008 0.00000 -0.01033 -0.01006 -0.01861 D9 0.02726 -0.00014 0.00000 -0.00086 -0.00098 0.02628 D10 3.13560 -0.00080 0.00000 -0.04155 -0.04080 3.09480 D11 -3.11688 0.00058 0.00000 0.03036 0.02975 -3.08713 D12 -0.00855 -0.00008 0.00000 -0.01033 -0.01006 -0.01861 D13 -0.40794 -0.00058 0.00000 -0.03997 -0.03991 -0.44786 D14 1.71404 0.00001 0.00000 -0.03125 -0.03132 1.68272 D15 -2.55668 -0.00093 0.00000 -0.04080 -0.04078 -2.59746 D16 2.76481 0.00019 0.00000 -0.00092 -0.00051 2.76429 D17 -1.39639 0.00078 0.00000 0.00780 0.00808 -1.38831 D18 0.61607 -0.00016 0.00000 -0.00175 -0.00138 0.61469 D19 0.56876 0.00121 0.00000 0.06029 0.06057 0.62933 D20 2.72634 0.00081 0.00000 0.05623 0.05636 2.78269 D21 -1.53768 0.00039 0.00000 0.05085 0.05107 -1.48661 D22 -1.53768 0.00039 0.00000 0.05085 0.05107 -1.48661 D23 0.61990 -0.00001 0.00000 0.04679 0.04686 0.66676 D24 2.63907 -0.00043 0.00000 0.04141 0.04157 2.68064 D25 2.72634 0.00081 0.00000 0.05623 0.05635 2.78270 D26 -1.39927 0.00041 0.00000 0.05218 0.05214 -1.34712 D27 0.61990 -0.00001 0.00000 0.04679 0.04686 0.66676 D28 -0.40794 -0.00058 0.00000 -0.03997 -0.03991 -0.44786 D29 2.76481 0.00019 0.00000 -0.00093 -0.00052 2.76429 D30 -2.55668 -0.00093 0.00000 -0.04080 -0.04078 -2.59746 D31 0.61608 -0.00016 0.00000 -0.00175 -0.00138 0.61469 D32 1.71405 0.00001 0.00000 -0.03125 -0.03132 1.68272 D33 -1.39639 0.00078 0.00000 0.00780 0.00808 -1.38831 Item Value Threshold Converged? Maximum Force 0.006625 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089911 0.001800 NO RMS Displacement 0.025023 0.001200 NO Predicted change in Energy=-1.137599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261019 0.728944 -0.098530 2 6 0 1.261021 -0.728941 0.098529 3 6 0 0.116911 -1.427645 0.071302 4 6 0 -1.205961 -0.747800 -0.195783 5 6 0 -1.205963 0.747797 0.195783 6 6 0 0.116907 1.427645 -0.071301 7 1 0 2.217495 1.226631 -0.240853 8 1 0 2.217498 -1.226626 0.240853 9 1 0 0.115853 -2.511465 0.173482 10 1 0 -1.443079 -0.855446 -1.268571 11 1 0 -2.012648 1.269672 -0.333072 12 1 0 0.115847 2.511466 -0.173480 13 1 0 -1.443083 0.855443 1.268570 14 1 0 -2.012645 -1.269677 0.333070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471143 0.000000 3 C 2.447182 1.340864 0.000000 4 C 2.876842 2.484547 1.511130 0.000000 5 C 2.484547 2.876842 2.549125 1.546005 0.000000 6 C 1.340864 2.447182 2.858849 2.549125 1.511130 7 H 1.087564 2.203245 3.399276 3.952273 3.484250 8 H 2.203245 1.087564 2.116984 3.484250 3.952273 9 H 3.447557 2.120005 1.088627 2.234740 3.517170 10 H 3.345360 3.032676 2.134535 1.103941 2.184249 11 H 3.326303 3.859746 3.460355 2.177105 1.096714 12 H 2.120004 3.447556 3.946709 3.517170 2.234740 13 H 3.032677 3.345362 3.013225 2.184250 1.103941 14 H 3.859746 3.326303 2.151392 1.096714 2.177105 6 7 8 9 10 6 C 0.000000 7 H 2.116984 0.000000 8 H 3.399276 2.500102 0.000000 9 H 3.946709 4.308357 2.464196 0.000000 10 H 3.013224 4.334865 3.976929 2.692988 0.000000 11 H 2.151392 4.231367 4.945203 4.368537 2.390752 12 H 1.088627 2.464196 4.308356 5.034900 3.868536 13 H 2.134535 3.976930 4.334867 3.868536 3.060103 14 H 3.460355 4.945203 4.231368 2.469415 1.749642 11 12 13 14 11 H 0.000000 12 H 2.469415 0.000000 13 H 1.749642 2.692987 0.000000 14 H 2.625269 4.368537 2.390753 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 -1.265135 0.729772 0.092214 2 6 0 -1.265139 -0.729765 -0.092214 3 6 0 -0.121030 -1.428209 -0.058938 4 6 0 1.201842 -0.746078 0.202251 5 6 0 1.201847 0.746072 -0.202251 6 6 0 -0.121023 1.428209 0.058937 7 1 0 -2.221610 1.228674 0.230224 8 1 0 -2.221617 -1.228662 -0.230223 9 1 0 -0.119974 -2.512873 -0.151730 10 1 0 1.438961 -0.844432 1.275930 11 1 0 2.008533 1.272506 0.322066 12 1 0 -0.119961 2.512874 0.151728 13 1 0 1.438967 0.844425 -1.275930 14 1 0 2.008526 -1.272516 -0.322064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0296373 5.0252999 2.6429024 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 218.1107859597 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Diene_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001397 0.000000 0.000000 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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418605207 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 0.001302459 -0.002750465 0.001190610 2 6 0.001302487 0.002750423 -0.001190591 3 6 -0.001758958 -0.000968229 0.000033736 4 6 -0.000713521 0.000849406 -0.000503710 5 6 -0.000713573 -0.000849433 0.000503671 6 6 -0.001758900 0.000968304 -0.000033735 7 1 -0.000189047 0.000494628 -0.000202561 8 1 -0.000189058 -0.000494627 0.000202568 9 1 0.000939102 0.000384167 0.000532787 10 1 0.000788769 0.000564298 0.000211898 11 1 -0.000368804 -0.000383988 -0.000021995 12 1 0.000939073 -0.000384170 -0.000532819 13 1 0.000788784 -0.000564306 -0.000211879 14 1 -0.000368813 0.000383992 0.000022020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750465 RMS 0.000953690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063813 RMS 0.000497625 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= 2.20D-01 DXNew= 5.0454D-01 6.5977D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326276 trying DSYEV. Eigenvalues --- 0.00504 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03918 0.05402 Eigenvalues --- 0.05904 0.09468 0.09520 0.09754 0.12183 Eigenvalues --- 0.13971 0.15957 0.15996 0.15998 0.20857 Eigenvalues --- 0.21218 0.21999 0.28139 0.30901 0.31013 Eigenvalues --- 0.32242 0.32385 0.32887 0.33075 0.35139 Eigenvalues --- 0.35141 0.35176 0.35192 0.37447 0.53759 Eigenvalues --- 0.56298 RFO step: Lambda=-2.39405289D-04 EMin= 5.04402940D-03 Quartic linear search produced a step of 0.10576. Iteration 1 RMS(Cart)= 0.02053001 RMS(Int)= 0.00024103 Iteration 2 RMS(Cart)= 0.00026905 RMS(Int)= 0.00007548 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78006 -0.00206 0.00129 -0.00562 -0.00427 2.77579 R2 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53603 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53603 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.85562 0.00044 0.00186 0.00087 0.00271 2.85833 R7 2.05721 -0.00033 0.00035 -0.00109 -0.00074 2.05647 R8 2.92153 -0.00142 0.00107 -0.00661 -0.00562 2.91591 R9 2.08615 -0.00043 -0.00162 -0.00126 -0.00288 2.08327 R10 2.07249 0.00010 -0.00212 0.00060 -0.00151 2.07098 R11 2.85562 0.00044 0.00186 0.00087 0.00271 2.85833 R12 2.07249 0.00010 -0.00212 0.00060 -0.00151 2.07098 R13 2.08615 -0.00043 -0.00162 -0.00126 -0.00288 2.08327 R14 2.05721 -0.00033 0.00035 -0.00109 -0.00074 2.05647 A1 2.11025 -0.00006 0.00055 -0.00130 -0.00082 2.10944 A2 2.06124 0.00059 0.00205 0.00427 0.00632 2.06757 A3 2.11136 -0.00052 -0.00264 -0.00274 -0.00538 2.10598 A4 2.11025 -0.00006 0.00055 -0.00130 -0.00082 2.10944 A5 2.06124 0.00059 0.00205 0.00427 0.00632 2.06757 A6 2.11136 -0.00052 -0.00264 -0.00274 -0.00538 2.10598 A7 2.11311 0.00010 -0.00155 -0.00221 -0.00392 2.10919 A8 2.11497 -0.00108 -0.00225 -0.00562 -0.00782 2.10714 A9 2.05290 0.00099 0.00361 0.00780 0.01144 2.06434 A10 1.97193 -0.00007 -0.00072 -0.00600 -0.00702 1.96490 A11 1.89222 0.00001 0.00081 -0.00156 -0.00067 1.89156 A12 1.92261 0.00034 -0.00033 0.00660 0.00635 1.92896 A13 1.91820 -0.00011 0.00064 -0.00214 -0.00147 1.91673 A14 1.91580 -0.00042 0.00066 -0.00197 -0.00118 1.91462 A15 1.83819 0.00028 -0.00107 0.00590 0.00478 1.84297 A16 1.97193 -0.00007 -0.00072 -0.00600 -0.00702 1.96490 A17 1.91580 -0.00042 0.00066 -0.00197 -0.00118 1.91462 A18 1.91820 -0.00011 0.00064 -0.00214 -0.00147 1.91673 A19 1.92261 0.00034 -0.00033 0.00660 0.00635 1.92896 A20 1.89222 0.00001 0.00081 -0.00156 -0.00067 1.89156 A21 1.83819 0.00028 -0.00107 0.00590 0.00478 1.84297 A22 2.11311 0.00010 -0.00155 -0.00221 -0.00392 2.10919 A23 2.11497 -0.00108 -0.00225 -0.00562 -0.00782 2.10714 A24 2.05290 0.00099 0.00361 0.00780 0.01144 2.06434 D1 0.21000 -0.00020 0.00258 -0.00010 0.00248 0.21248 D2 -2.95899 -0.00001 -0.00058 0.00903 0.00845 -2.95054 D3 -2.95899 -0.00001 -0.00058 0.00903 0.00845 -2.95054 D4 0.15521 0.00018 -0.00373 0.01815 0.01443 0.16964 D5 0.02628 0.00010 -0.00010 0.00964 0.00950 0.03579 D6 3.09480 0.00021 -0.00431 0.00944 0.00523 3.10003 D7 -3.08713 -0.00011 0.00315 0.00013 0.00321 -3.08391 D8 -0.01861 -0.00001 -0.00106 -0.00007 -0.00106 -0.01967 D9 0.02628 0.00010 -0.00010 0.00963 0.00950 0.03579 D10 3.09480 0.00021 -0.00431 0.00944 0.00523 3.10003 D11 -3.08713 -0.00011 0.00315 0.00013 0.00321 -3.08391 D12 -0.01861 -0.00001 -0.00106 -0.00007 -0.00106 -0.01967 D13 -0.44786 -0.00024 -0.00422 -0.02754 -0.03174 -0.47959 D14 1.68272 -0.00042 -0.00331 -0.03531 -0.03865 1.64407 D15 -2.59746 0.00010 -0.00431 -0.02561 -0.02989 -2.62735 D16 2.76429 -0.00026 -0.00005 -0.02682 -0.02680 2.73749 D17 -1.38831 -0.00044 0.00085 -0.03459 -0.03372 -1.42203 D18 0.61469 0.00008 -0.00015 -0.02489 -0.02495 0.58974 D19 0.62933 0.00007 0.00641 0.03397 0.04038 0.66971 D20 2.78269 0.00015 0.00596 0.03681 0.04276 2.82546 D21 -1.48661 0.00019 0.00540 0.04158 0.04701 -1.43959 D22 -1.48661 0.00019 0.00540 0.04158 0.04701 -1.43959 D23 0.66676 0.00027 0.00496 0.04442 0.04939 0.71615 D24 2.68064 0.00031 0.00440 0.04920 0.05364 2.73429 D25 2.78270 0.00015 0.00596 0.03681 0.04276 2.82546 D26 -1.34712 0.00023 0.00551 0.03965 0.04514 -1.30198 D27 0.66676 0.00027 0.00496 0.04442 0.04939 0.71615 D28 -0.44786 -0.00024 -0.00422 -0.02754 -0.03174 -0.47959 D29 2.76429 -0.00026 -0.00005 -0.02682 -0.02680 2.73749 D30 -2.59746 0.00010 -0.00431 -0.02561 -0.02989 -2.62735 D31 0.61469 0.00008 -0.00015 -0.02489 -0.02495 0.58974 D32 1.68272 -0.00042 -0.00331 -0.03531 -0.03865 1.64407 D33 -1.38831 -0.00044 0.00085 -0.03459 -0.03372 -1.42203 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.067452 0.001800 NO RMS Displacement 0.020575 0.001200 NO Predicted change in Energy=-1.330296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257953 0.727036 -0.104050 2 6 0 1.257954 -0.727033 0.104050 3 6 0 0.112461 -1.425803 0.080654 4 6 0 -1.206580 -0.743424 -0.206301 5 6 0 -1.206582 0.743421 0.206300 6 6 0 0.112457 1.425804 -0.080654 7 1 0 2.210778 1.228738 -0.257687 8 1 0 2.210781 -1.228732 0.257687 9 1 0 0.118651 -2.507818 0.196686 10 1 0 -1.416334 -0.832026 -1.284948 11 1 0 -2.027340 1.266575 -0.297378 12 1 0 0.118644 2.507818 -0.196685 13 1 0 -1.416337 0.832023 1.284948 14 1 0 -2.027337 -1.266580 0.297377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468885 0.000000 3 C 2.445605 1.342007 0.000000 4 C 2.871694 2.484052 1.512565 0.000000 5 C 2.484052 2.871694 2.541888 1.543032 0.000000 6 C 1.342007 2.445605 2.856166 2.541888 1.512565 7 H 1.087743 2.205395 3.400588 3.945934 3.482695 8 H 2.205395 1.087743 2.114977 3.482695 3.945935 9 H 3.442779 2.116079 1.088236 2.243149 3.510967 10 H 3.313156 3.015320 2.134164 1.102419 2.179416 11 H 3.334910 3.863777 3.459849 2.173025 1.095913 12 H 2.116079 3.442779 3.943391 3.510967 2.243149 13 H 3.015321 3.313157 2.980826 2.179416 1.102419 14 H 3.863777 3.334910 2.156631 1.095913 2.173025 6 7 8 9 10 6 C 0.000000 7 H 2.114976 0.000000 8 H 3.400588 2.510931 0.000000 9 H 3.943391 4.306426 2.452915 0.000000 10 H 2.980826 4.296272 3.961447 2.712875 0.000000 11 H 2.156631 4.238473 4.949377 4.369830 2.398489 12 H 1.088236 2.452915 4.306426 5.031038 3.833410 13 H 2.134164 3.961448 4.296273 3.833411 3.061605 14 H 3.459849 4.949377 4.238473 2.481143 1.750975 11 12 13 14 11 H 0.000000 12 H 2.481144 0.000000 13 H 1.750975 2.712875 0.000000 14 H 2.602039 4.369830 2.398490 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 -1.263918 0.728312 0.094713 2 6 0 -1.263921 -0.728308 -0.094713 3 6 0 -0.118428 -1.426721 -0.062354 4 6 0 1.200613 -0.740717 0.215822 5 6 0 1.200616 0.740712 -0.215822 6 6 0 -0.118423 1.426721 0.062353 7 1 0 -2.216744 1.231944 0.241900 8 1 0 -2.216748 -1.231937 -0.241900 9 1 0 -0.124618 -2.510135 -0.164492 10 1 0 1.410367 -0.815472 1.295518 11 1 0 2.021375 1.270285 0.281102 12 1 0 -0.124609 2.510135 0.164492 13 1 0 1.410371 0.815467 -1.295517 14 1 0 2.021370 -1.270292 -0.281102 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0414656 5.0268467 2.6529369 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 218.2635229950 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Diene_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001363 0.000000 0.000000 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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418797258 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 0.000604555 -0.001284039 0.000250160 2 6 0.000604576 0.001284019 -0.000250147 3 6 -0.000974748 -0.000334215 -0.000305431 4 6 0.000494107 0.000204807 0.000568996 5 6 0.000494103 -0.000204806 -0.000568978 6 6 -0.000974760 0.000334191 0.000305442 7 1 -0.000010418 -0.000049724 -0.000119949 8 1 -0.000010447 0.000049737 0.000119946 9 1 -0.000001463 0.000165581 0.000301261 10 1 0.000339675 0.000340758 -0.000648145 11 1 -0.000451701 0.000178773 -0.000159323 12 1 -0.000001465 -0.000165542 -0.000301279 13 1 0.000339691 -0.000340773 0.000648121 14 1 -0.000451704 -0.000178767 0.000159326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284039 RMS 0.000482546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037443 RMS 0.000248598 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= -1.92D-04 DEPred=-1.33D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4288D-01 Trust test= 1.44D+00 RLast= 1.81D-01 DXMaxT set to 5.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03753 0.03975 0.05427 Eigenvalues --- 0.05908 0.09307 0.09442 0.09776 0.12120 Eigenvalues --- 0.15940 0.15951 0.15998 0.16183 0.20720 Eigenvalues --- 0.21135 0.21999 0.28054 0.31001 0.31665 Eigenvalues --- 0.32385 0.32868 0.32887 0.34541 0.35141 Eigenvalues --- 0.35147 0.35176 0.35211 0.37862 0.53723 Eigenvalues --- 0.55697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.56427791D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86270 -0.86270 Iteration 1 RMS(Cart)= 0.03229952 RMS(Int)= 0.00057343 Iteration 2 RMS(Cart)= 0.00064785 RMS(Int)= 0.00018417 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77579 -0.00104 -0.00368 -0.00066 -0.00418 2.77161 R2 2.53603 0.00066 0.00186 0.00105 0.00300 2.53903 R3 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R4 2.53603 0.00066 0.00186 0.00105 0.00300 2.53903 R5 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R6 2.85833 -0.00040 0.00234 -0.00240 -0.00012 2.85821 R7 2.05647 -0.00013 -0.00064 0.00004 -0.00060 2.05587 R8 2.91591 -0.00050 -0.00485 -0.00040 -0.00543 2.91048 R9 2.08327 0.00054 -0.00248 0.00297 0.00049 2.08376 R10 2.07098 0.00050 -0.00131 0.00151 0.00020 2.07118 R11 2.85833 -0.00040 0.00234 -0.00240 -0.00012 2.85821 R12 2.07098 0.00050 -0.00131 0.00151 0.00020 2.07118 R13 2.08327 0.00054 -0.00248 0.00297 0.00049 2.08376 R14 2.05647 -0.00013 -0.00064 0.00004 -0.00060 2.05587 A1 2.10944 -0.00005 -0.00070 -0.00101 -0.00191 2.10752 A2 2.06757 -0.00001 0.00545 -0.00073 0.00481 2.07238 A3 2.10598 0.00005 -0.00464 0.00162 -0.00293 2.10305 A4 2.10944 -0.00005 -0.00070 -0.00101 -0.00191 2.10752 A5 2.06757 -0.00001 0.00545 -0.00073 0.00481 2.07238 A6 2.10598 0.00005 -0.00464 0.00162 -0.00293 2.10305 A7 2.10919 -0.00003 -0.00338 -0.00354 -0.00732 2.10187 A8 2.10714 -0.00003 -0.00675 0.00363 -0.00291 2.10424 A9 2.06434 0.00007 0.00987 0.00012 0.01018 2.07452 A10 1.96490 0.00004 -0.00606 -0.00402 -0.01085 1.95406 A11 1.89156 0.00004 -0.00058 -0.00024 -0.00067 1.89089 A12 1.92896 0.00000 0.00548 0.00086 0.00657 1.93553 A13 1.91673 -0.00017 -0.00127 -0.00166 -0.00285 1.91388 A14 1.91462 -0.00007 -0.00102 0.00310 0.00239 1.91701 A15 1.84297 0.00017 0.00412 0.00230 0.00632 1.84929 A16 1.96490 0.00004 -0.00606 -0.00402 -0.01085 1.95406 A17 1.91462 -0.00007 -0.00102 0.00310 0.00239 1.91701 A18 1.91673 -0.00017 -0.00127 -0.00166 -0.00285 1.91388 A19 1.92896 0.00000 0.00548 0.00086 0.00657 1.93553 A20 1.89156 0.00004 -0.00058 -0.00024 -0.00067 1.89089 A21 1.84297 0.00017 0.00412 0.00230 0.00632 1.84929 A22 2.10919 -0.00003 -0.00338 -0.00354 -0.00732 2.10187 A23 2.10714 -0.00003 -0.00675 0.00363 -0.00291 2.10424 A24 2.06434 0.00007 0.00987 0.00012 0.01018 2.07452 D1 0.21248 0.00007 0.00214 0.02019 0.02225 0.23472 D2 -2.95054 0.00008 0.00729 0.01353 0.02080 -2.92974 D3 -2.95054 0.00008 0.00729 0.01353 0.02080 -2.92974 D4 0.16964 0.00009 0.01245 0.00687 0.01935 0.18898 D5 0.03579 -0.00006 0.00820 -0.00726 0.00093 0.03671 D6 3.10003 0.00002 0.00451 -0.00395 0.00063 3.10066 D7 -3.08391 -0.00007 0.00277 -0.00042 0.00231 -3.08161 D8 -0.01967 0.00002 -0.00092 0.00288 0.00201 -0.01766 D9 0.03579 -0.00006 0.00820 -0.00726 0.00093 0.03671 D10 3.10003 0.00002 0.00451 -0.00395 0.00063 3.10066 D11 -3.08391 -0.00007 0.00277 -0.00042 0.00231 -3.08161 D12 -0.01967 0.00002 -0.00092 0.00288 0.00201 -0.01766 D13 -0.47959 -0.00007 -0.02738 -0.01558 -0.04286 -0.52245 D14 1.64407 -0.00023 -0.03335 -0.02045 -0.05381 1.59026 D15 -2.62735 0.00000 -0.02578 -0.01736 -0.04300 -2.67035 D16 2.73749 -0.00014 -0.02312 -0.01896 -0.04201 2.69548 D17 -1.42203 -0.00031 -0.02909 -0.02383 -0.05297 -1.47500 D18 0.58974 -0.00008 -0.02152 -0.02074 -0.04215 0.54759 D19 0.66971 0.00012 0.03484 0.02694 0.06173 0.73144 D20 2.82546 0.00010 0.03689 0.02749 0.06432 2.88977 D21 -1.43959 0.00017 0.04056 0.03109 0.07168 -1.36791 D22 -1.43959 0.00017 0.04056 0.03109 0.07168 -1.36791 D23 0.71615 0.00014 0.04261 0.03164 0.07427 0.79042 D24 2.73429 0.00021 0.04628 0.03524 0.08163 2.81592 D25 2.82546 0.00010 0.03689 0.02749 0.06432 2.88977 D26 -1.30198 0.00007 0.03894 0.02804 0.06690 -1.23508 D27 0.71615 0.00014 0.04261 0.03164 0.07427 0.79042 D28 -0.47959 -0.00007 -0.02738 -0.01558 -0.04286 -0.52245 D29 2.73749 -0.00014 -0.02312 -0.01896 -0.04201 2.69548 D30 -2.62735 0.00000 -0.02578 -0.01736 -0.04300 -2.67035 D31 0.58974 -0.00008 -0.02153 -0.02074 -0.04215 0.54759 D32 1.64407 -0.00023 -0.03335 -0.02045 -0.05381 1.59026 D33 -1.42203 -0.00031 -0.02909 -0.02383 -0.05297 -1.47500 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.106753 0.001800 NO RMS Displacement 0.032425 0.001200 NO Predicted change in Energy=-9.390838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252132 0.723906 -0.117234 2 6 0 1.252133 -0.723903 0.117235 3 6 0 0.105409 -1.423700 0.093600 4 6 0 -1.204591 -0.737121 -0.222887 5 6 0 -1.204593 0.737118 0.222887 6 6 0 0.105405 1.423701 -0.093600 7 1 0 2.201685 1.225827 -0.289684 8 1 0 2.201688 -1.225821 0.289685 9 1 0 0.113054 -2.502983 0.230195 10 1 0 -1.372937 -0.795605 -1.311067 11 1 0 -2.045164 1.265905 -0.240887 12 1 0 0.113048 2.502983 -0.230195 13 1 0 -1.372939 0.795602 1.311067 14 1 0 -2.045160 -1.265910 0.240886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466672 0.000000 3 C 2.443694 1.343597 0.000000 4 C 2.860288 2.480192 1.512499 0.000000 5 C 2.480192 2.860288 2.530208 1.540160 0.000000 6 C 1.343597 2.443694 2.853548 2.530208 1.512499 7 H 1.087803 2.206508 3.400187 3.931964 3.479122 8 H 2.206508 1.087803 2.114709 3.479122 3.931964 9 H 3.439624 2.115511 1.087918 2.249387 3.497785 10 H 3.259622 2.989345 2.133799 1.102677 2.174993 11 H 3.343831 3.867784 3.459887 2.172325 1.096021 12 H 2.115511 3.439624 3.940018 3.497785 2.249387 13 H 2.989345 3.259622 2.931389 2.174993 1.102677 14 H 3.867784 3.343831 2.161374 1.096021 2.172325 6 7 8 9 10 6 C 0.000000 7 H 2.114709 0.000000 8 H 3.400187 2.519175 0.000000 9 H 3.940018 4.305423 2.448892 0.000000 10 H 2.931389 4.231706 3.940233 2.738393 0.000000 11 H 2.161374 4.247318 4.952368 4.368562 2.418056 12 H 1.087918 2.448892 4.305423 5.027092 3.775860 13 H 2.133799 3.940233 4.231705 3.775860 3.067169 14 H 3.459887 4.952368 4.247318 2.487640 1.755458 11 12 13 14 11 H 0.000000 12 H 2.487640 0.000000 13 H 1.755458 2.738394 0.000000 14 H 2.577245 4.368562 2.418056 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 -1.260572 0.726070 0.102972 2 6 0 -1.260572 -0.726071 -0.102972 3 6 0 -0.113846 -1.425266 -0.065576 4 6 0 1.196152 -0.732592 0.237344 5 6 0 1.196152 0.732592 -0.237344 6 6 0 -0.113847 1.425266 0.065576 7 1 0 -2.210127 1.231284 0.265515 8 1 0 -2.210126 -1.231285 -0.265515 9 1 0 -0.121491 -2.507027 -0.180915 10 1 0 1.364498 -0.769659 1.326464 11 1 0 2.036722 1.270401 0.215939 12 1 0 -0.121491 2.507027 0.180915 13 1 0 1.364498 0.769660 -1.326464 14 1 0 2.036722 -1.270401 -0.215939 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529786 5.0397546 2.6714452 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 218.5275120552 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Diene_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002215 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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898174 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 -0.000204724 0.000508392 0.000098885 2 6 -0.000204734 -0.000508390 -0.000098888 3 6 0.000404966 0.000271631 -0.000309574 4 6 0.000406803 -0.000131178 0.000866286 5 6 0.000406835 0.000131195 -0.000866262 6 6 0.000404910 -0.000271678 0.000309584 7 1 0.000150136 -0.000385220 -0.000095281 8 1 0.000150123 0.000385226 0.000095277 9 1 -0.000472115 0.000028229 0.000111033 10 1 -0.000129582 0.000196836 -0.000527417 11 1 -0.000155467 0.000231095 -0.000067255 12 1 -0.000472103 -0.000028201 -0.000111032 13 1 -0.000129581 -0.000196845 0.000527397 14 1 -0.000155468 -0.000231092 0.000067246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866286 RMS 0.000338676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529156 RMS 0.000193599 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= -1.01D-04 DEPred=-9.39D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 9.1301D-01 8.1080D-01 Trust test= 1.07D+00 RLast= 2.70D-01 DXMaxT set to 8.11D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02108 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09111 0.09332 0.09744 0.12027 Eigenvalues --- 0.15949 0.15963 0.15997 0.17858 0.20516 Eigenvalues --- 0.21003 0.21999 0.27904 0.30978 0.31597 Eigenvalues --- 0.32385 0.32887 0.32920 0.35090 0.35141 Eigenvalues --- 0.35176 0.35182 0.35463 0.37416 0.53663 Eigenvalues --- 0.55677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.81514767D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19624 -0.49471 0.29847 Iteration 1 RMS(Cart)= 0.00250268 RMS(Int)= 0.00004439 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00004399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77161 0.00007 0.00045 -0.00013 0.00028 2.77189 R2 2.53903 -0.00007 -0.00006 -0.00014 -0.00022 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53903 -0.00007 -0.00006 -0.00014 -0.00022 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85821 -0.00026 -0.00083 0.00045 -0.00036 2.85785 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91048 -0.00015 0.00061 -0.00132 -0.00067 2.90982 R9 2.08376 0.00053 0.00095 0.00043 0.00138 2.08514 R10 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 R11 2.85821 -0.00026 -0.00083 0.00045 -0.00036 2.85785 R12 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 R13 2.08376 0.00053 0.00095 0.00043 0.00138 2.08514 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10726 A2 2.07238 -0.00039 -0.00094 -0.00133 -0.00229 2.07009 A3 2.10305 0.00043 0.00103 0.00161 0.00262 2.10568 A4 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10726 A5 2.07238 -0.00039 -0.00094 -0.00133 -0.00229 2.07009 A6 2.10305 0.00043 0.00103 0.00161 0.00262 2.10568 A7 2.10187 0.00001 -0.00027 0.00035 0.00017 2.10204 A8 2.10424 0.00045 0.00176 0.00101 0.00272 2.10695 A9 2.07452 -0.00046 -0.00142 -0.00104 -0.00251 2.07201 A10 1.95406 0.00005 -0.00003 -0.00012 0.00003 1.95409 A11 1.89089 0.00009 0.00007 0.00109 0.00113 1.89201 A12 1.93553 -0.00006 -0.00061 0.00047 -0.00020 1.93533 A13 1.91388 -0.00019 -0.00012 -0.00207 -0.00222 1.91167 A14 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A15 1.84929 0.00002 -0.00019 0.00016 0.00000 1.84929 A16 1.95406 0.00005 -0.00003 -0.00012 0.00003 1.95409 A17 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A18 1.91388 -0.00019 -0.00012 -0.00207 -0.00222 1.91167 A19 1.93553 -0.00006 -0.00061 0.00047 -0.00020 1.93533 A20 1.89089 0.00009 0.00007 0.00109 0.00113 1.89201 A21 1.84929 0.00002 -0.00019 0.00016 0.00000 1.84929 A22 2.10187 0.00001 -0.00027 0.00035 0.00017 2.10204 A23 2.10424 0.00045 0.00176 0.00101 0.00272 2.10695 A24 2.07452 -0.00046 -0.00142 -0.00104 -0.00251 2.07201 D1 0.23472 0.00002 0.00363 -0.00210 0.00155 0.23628 D2 -2.92974 0.00006 0.00156 0.00337 0.00493 -2.92481 D3 -2.92974 0.00006 0.00156 0.00337 0.00493 -2.92481 D4 0.18898 0.00010 -0.00051 0.00884 0.00831 0.19729 D5 0.03671 -0.00003 -0.00265 0.00148 -0.00116 0.03555 D6 3.10066 0.00001 -0.00144 0.00617 0.00472 3.10538 D7 -3.08161 -0.00007 -0.00051 -0.00404 -0.00454 -3.08615 D8 -0.01766 -0.00002 0.00071 0.00064 0.00134 -0.01632 D9 0.03671 -0.00003 -0.00265 0.00148 -0.00116 0.03555 D10 3.10066 0.00001 -0.00144 0.00617 0.00472 3.10538 D11 -3.08161 -0.00007 -0.00051 -0.00404 -0.00454 -3.08615 D12 -0.01766 -0.00002 0.00071 0.00064 0.00134 -0.01632 D13 -0.52245 0.00006 0.00106 -0.00067 0.00038 -0.52208 D14 1.59026 -0.00008 0.00098 -0.00260 -0.00162 1.58864 D15 -2.67035 -0.00004 0.00048 -0.00151 -0.00106 -2.67141 D16 2.69548 -0.00003 -0.00025 -0.00536 -0.00562 2.68986 D17 -1.47500 -0.00017 -0.00033 -0.00730 -0.00761 -1.48261 D18 0.54759 -0.00013 -0.00083 -0.00620 -0.00706 0.54053 D19 0.73144 -0.00004 0.00006 -0.00006 0.00002 0.73146 D20 2.88977 -0.00002 -0.00014 0.00079 0.00066 2.89044 D21 -1.36791 -0.00005 0.00003 0.00005 0.00008 -1.36783 D22 -1.36791 -0.00005 0.00003 0.00005 0.00008 -1.36783 D23 0.79042 -0.00004 -0.00017 0.00089 0.00072 0.79114 D24 2.81592 -0.00007 0.00001 0.00015 0.00014 2.81605 D25 2.88977 -0.00002 -0.00014 0.00079 0.00066 2.89044 D26 -1.23508 0.00000 -0.00034 0.00163 0.00131 -1.23377 D27 0.79042 -0.00004 -0.00017 0.00089 0.00072 0.79114 D28 -0.52245 0.00006 0.00106 -0.00067 0.00038 -0.52208 D29 2.69548 -0.00003 -0.00025 -0.00536 -0.00562 2.68986 D30 -2.67035 -0.00004 0.00048 -0.00151 -0.00106 -2.67141 D31 0.54759 -0.00013 -0.00083 -0.00620 -0.00706 0.54053 D32 1.59026 -0.00008 0.00098 -0.00260 -0.00162 1.58864 D33 -1.47500 -0.00017 -0.00033 -0.00730 -0.00761 -1.48261 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.007068 0.001800 NO RMS Displacement 0.002505 0.001200 NO Predicted change in Energy=-7.293955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252501 0.724006 -0.117083 2 6 0 1.252503 -0.724003 0.117083 3 6 0 0.105800 -1.423572 0.092341 4 6 0 -1.204011 -0.736754 -0.223491 5 6 0 -1.204013 0.736751 0.223491 6 6 0 0.105797 1.423573 -0.092341 7 1 0 2.202830 1.223139 -0.293075 8 1 0 2.202833 -1.223133 0.293075 9 1 0 0.109806 -2.502366 0.232740 10 1 0 -1.372532 -0.791865 -1.312562 11 1 0 -2.044806 1.267027 -0.238789 12 1 0 0.109800 2.502366 -0.232740 13 1 0 -1.372535 0.791862 1.312562 14 1 0 -2.044803 -1.267032 0.238788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466820 0.000000 3 C 2.443537 1.343479 0.000000 4 C 2.859998 2.480042 1.512307 0.000000 5 C 2.480042 2.859998 2.529784 1.539808 0.000000 6 C 1.343479 2.443537 2.853128 2.529784 1.512308 7 H 1.087765 2.205156 3.398700 3.930978 3.479941 8 H 2.205156 1.087765 2.116133 3.479941 3.930978 9 H 3.440581 2.117004 1.087899 2.247587 3.495437 10 H 3.258502 2.989866 2.135011 1.103409 2.173597 11 H 3.343937 3.868215 3.460358 2.173087 1.096280 12 H 2.117004 3.440581 3.939376 3.495437 2.247587 13 H 2.989866 3.258502 2.929600 2.173597 1.103409 14 H 3.868215 3.343937 2.161260 1.096280 2.173087 6 7 8 9 10 6 C 0.000000 7 H 2.116133 0.000000 8 H 3.398700 2.515516 0.000000 9 H 3.939376 4.305417 2.453740 0.000000 10 H 2.929600 4.228807 3.943007 2.740638 0.000000 11 H 2.161260 4.248210 4.952395 4.367266 2.417431 12 H 1.087899 2.453740 4.305417 5.026332 3.770316 13 H 2.135011 3.943007 4.228807 3.770316 3.065854 14 H 3.460358 4.952395 4.248210 2.483632 1.756252 11 12 13 14 11 H 0.000000 12 H 2.483632 0.000000 13 H 1.756252 2.740638 0.000000 14 H 2.578668 4.367266 2.417431 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 -1.260637 0.726158 0.102879 2 6 0 -1.260637 -0.726159 -0.102879 3 6 0 -0.113933 -1.425108 -0.064440 4 6 0 1.195877 -0.732233 0.237879 5 6 0 1.195876 0.732234 -0.237879 6 6 0 -0.113934 1.425108 0.064440 7 1 0 -2.210967 1.228641 0.269061 8 1 0 -2.210967 -1.228642 -0.269061 9 1 0 -0.117938 -2.506444 -0.183681 10 1 0 1.364398 -0.766002 1.327820 11 1 0 2.036669 1.271464 0.213925 12 1 0 -0.117939 2.506444 0.183682 13 1 0 1.364398 0.766002 -1.327820 14 1 0 2.036670 -1.271463 -0.213926 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545849 5.0394273 2.6721814 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 218.5387649304 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Diene_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910062 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 -0.000162541 0.000291921 -0.000133464 2 6 -0.000162545 -0.000291921 0.000133464 3 6 0.000187502 0.000106178 -0.000034346 4 6 0.000107581 0.000005366 0.000039055 5 6 0.000107592 -0.000005361 -0.000039050 6 6 0.000187484 -0.000106194 0.000034348 7 1 0.000052139 -0.000111843 -0.000009715 8 1 0.000052136 0.000111845 0.000009713 9 1 -0.000150012 0.000003129 -0.000011197 10 1 -0.000015743 -0.000015555 -0.000135247 11 1 -0.000018922 0.000078106 -0.000017824 12 1 -0.000150008 -0.000003121 0.000011198 13 1 -0.000015744 0.000015554 0.000135243 14 1 -0.000018922 -0.000078105 0.000017822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291921 RMS 0.000109915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152486 RMS 0.000064720 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= -1.19D-05 DEPred=-7.29D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.3636D+00 7.1931D-02 Trust test= 1.63D+00 RLast= 2.40D-02 DXMaxT set to 8.11D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02212 0.02345 0.03810 0.04210 0.05462 Eigenvalues --- 0.06007 0.09208 0.09330 0.09683 0.12030 Eigenvalues --- 0.12767 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28083 0.30977 0.31631 Eigenvalues --- 0.32385 0.32408 0.32887 0.33340 0.35141 Eigenvalues --- 0.35142 0.35176 0.35213 0.37295 0.53662 Eigenvalues --- 0.56024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.38966009D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13168 0.02489 -0.33694 0.18037 Iteration 1 RMS(Cart)= 0.00228483 RMS(Int)= 0.00002084 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00002070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00037 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00028 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00028 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85785 -0.00009 -0.00056 0.00030 -0.00024 2.85760 R7 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R8 2.90982 0.00005 0.00008 -0.00021 -0.00011 2.90971 R9 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R10 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R11 2.85785 -0.00009 -0.00056 0.00030 -0.00024 2.85760 R12 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R13 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R14 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 A1 2.10726 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A2 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A3 2.10568 0.00013 0.00086 0.00042 0.00127 2.10694 A4 2.10726 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A5 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A6 2.10568 0.00013 0.00086 0.00042 0.00127 2.10694 A7 2.10204 0.00000 -0.00042 0.00000 -0.00037 2.10167 A8 2.10695 0.00015 0.00131 0.00016 0.00145 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00016 -0.00098 2.07103 A10 1.95409 -0.00001 -0.00043 -0.00037 -0.00071 1.95338 A11 1.89201 0.00001 0.00016 0.00030 0.00045 1.89246 A12 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93494 A13 1.91167 0.00002 -0.00047 0.00053 0.00004 1.91171 A14 1.91821 0.00003 0.00075 -0.00018 0.00053 1.91874 A15 1.84929 -0.00001 0.00013 -0.00001 0.00013 1.84942 A16 1.95409 -0.00001 -0.00043 -0.00037 -0.00071 1.95338 A17 1.91821 0.00003 0.00075 -0.00018 0.00053 1.91874 A18 1.91167 0.00002 -0.00047 0.00053 0.00004 1.91171 A19 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93494 A20 1.89201 0.00001 0.00016 0.00030 0.00045 1.89246 A21 1.84929 -0.00001 0.00013 -0.00001 0.00013 1.84942 A22 2.10204 0.00000 -0.00042 0.00000 -0.00037 2.10167 A23 2.10695 0.00015 0.00131 0.00016 0.00145 2.10840 A24 2.07201 -0.00015 -0.00080 -0.00016 -0.00098 2.07103 D1 0.23628 0.00007 0.00324 0.00062 0.00387 0.24015 D2 -2.92481 0.00004 0.00238 0.00085 0.00324 -2.92157 D3 -2.92481 0.00004 0.00238 0.00085 0.00324 -2.92157 D4 0.19729 0.00001 0.00152 0.00108 0.00260 0.19989 D5 0.03555 -0.00003 -0.00172 -0.00004 -0.00176 0.03380 D6 3.10538 -0.00003 -0.00022 0.00001 -0.00021 3.10517 D7 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D8 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D9 0.03555 -0.00003 -0.00172 -0.00004 -0.00176 0.03380 D10 3.10538 -0.00003 -0.00022 0.00001 -0.00021 3.10517 D11 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D12 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D13 -0.52208 -0.00001 -0.00094 -0.00102 -0.00196 -0.52404 D14 1.58864 0.00001 -0.00167 -0.00039 -0.00206 1.58658 D15 -2.67141 -0.00002 -0.00148 -0.00036 -0.00186 -2.67326 D16 2.68986 -0.00002 -0.00248 -0.00109 -0.00357 2.68629 D17 -1.48261 0.00000 -0.00321 -0.00046 -0.00367 -1.48628 D18 0.54053 -0.00003 -0.00303 -0.00043 -0.00347 0.53706 D19 0.73146 0.00005 0.00238 0.00140 0.00380 0.73526 D20 2.89044 0.00001 0.00244 0.00073 0.00319 2.89362 D21 -1.36783 0.00003 0.00275 0.00091 0.00367 -1.36417 D22 -1.36783 0.00003 0.00275 0.00091 0.00367 -1.36417 D23 0.79114 -0.00001 0.00281 0.00024 0.00305 0.79419 D24 2.81605 0.00001 0.00312 0.00042 0.00353 2.81959 D25 2.89044 0.00001 0.00244 0.00073 0.00319 2.89362 D26 -1.23377 -0.00003 0.00250 0.00006 0.00257 -1.23120 D27 0.79114 -0.00001 0.00281 0.00024 0.00305 0.79419 D28 -0.52208 -0.00001 -0.00094 -0.00102 -0.00196 -0.52404 D29 2.68986 -0.00002 -0.00248 -0.00109 -0.00357 2.68629 D30 -2.67141 -0.00002 -0.00148 -0.00036 -0.00186 -2.67326 D31 0.54053 -0.00003 -0.00303 -0.00043 -0.00347 0.53706 D32 1.58864 0.00001 -0.00167 -0.00039 -0.00206 1.58658 D33 -1.48261 0.00000 -0.00321 -0.00046 -0.00367 -1.48628 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006624 0.001800 NO RMS Displacement 0.002286 0.001200 NO Predicted change in Energy=-1.752826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252145 0.723927 -0.118382 2 6 0 1.252146 -0.723923 0.118383 3 6 0 0.105599 -1.423468 0.092601 4 6 0 -1.203518 -0.736329 -0.224790 5 6 0 -1.203520 0.736326 0.224789 6 6 0 0.105595 1.423468 -0.092601 7 1 0 2.202843 1.221633 -0.296374 8 1 0 2.202846 -1.221627 0.296375 9 1 0 0.107778 -2.502049 0.234516 10 1 0 -1.370268 -0.789481 -1.314526 11 1 0 -2.044990 1.267641 -0.235284 12 1 0 0.107772 2.502050 -0.234516 13 1 0 -1.370270 0.789477 1.314526 14 1 0 -2.044987 -1.267646 0.235283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467081 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859011 2.479558 1.512178 0.000000 5 C 2.479558 2.859011 2.529026 1.539751 0.000000 6 C 1.343354 2.443437 2.852954 2.529026 1.512178 7 H 1.087759 2.204776 3.397984 3.929635 3.480005 8 H 2.204776 1.087759 2.116768 3.480005 3.929635 9 H 3.441080 2.117734 1.087880 2.246826 3.493804 10 H 3.255489 2.989077 2.135446 1.103701 2.173795 11 H 3.343708 3.868141 3.460434 2.173495 1.096373 12 H 2.117734 3.441080 3.939124 3.493804 2.246826 13 H 2.989077 3.255489 2.927186 2.173795 1.103701 14 H 3.868141 3.343708 2.160939 1.096373 2.173495 6 7 8 9 10 6 C 0.000000 7 H 2.116768 0.000000 8 H 3.397984 2.514135 0.000000 9 H 3.939124 4.305456 2.456138 0.000000 10 H 2.927186 4.224728 3.943209 2.741723 0.000000 11 H 2.160939 4.248521 4.952093 4.366427 2.419042 12 H 1.087880 2.456138 4.305456 5.026032 3.766324 13 H 2.135446 3.943209 4.224728 3.766324 3.066761 14 H 3.460434 4.952093 4.248521 2.481562 1.756644 11 12 13 14 11 H 0.000000 12 H 2.481562 0.000000 13 H 1.756644 2.741723 0.000000 14 H 2.578587 4.366427 2.419041 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 -1.260295 0.726138 0.103950 2 6 0 -1.260295 -0.726138 -0.103950 3 6 0 -0.113746 -1.425029 -0.064249 4 6 0 1.195369 -0.731707 0.239401 5 6 0 1.195369 0.731707 -0.239401 6 6 0 -0.113747 1.425029 0.064249 7 1 0 -2.210994 1.227287 0.272000 8 1 0 -2.210994 -1.227288 -0.272000 9 1 0 -0.115924 -2.506222 -0.184668 10 1 0 1.362119 -0.763158 1.329980 11 1 0 2.036838 1.272075 0.210005 12 1 0 -0.115925 2.506222 0.184668 13 1 0 1.362119 0.763158 -1.329980 14 1 0 2.036838 -1.272075 -0.210005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548308 5.0408519 2.6736207 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 218.5573948514 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Diene_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000136 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911805 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000030262 0.000092661 -0.000010212 2 6 -0.000030263 -0.000092660 0.000010212 3 6 0.000053726 -0.000003637 0.000024031 4 6 -0.000044855 0.000043995 -0.000054126 5 6 -0.000044854 -0.000043995 0.000054124 6 6 0.000053726 0.000003637 -0.000024031 7 1 0.000004123 -0.000007426 -0.000002080 8 1 0.000004124 0.000007426 0.000002080 9 1 -0.000000092 -0.000007569 -0.000005846 10 1 0.000010456 0.000001015 0.000034237 11 1 0.000006903 0.000006505 0.000006057 12 1 -0.000000091 0.000007568 0.000005847 13 1 0.000010455 -0.000001013 -0.000034236 14 1 0.000006904 -0.000006506 -0.000006057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092661 RMS 0.000032025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071393 RMS 0.000014105 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= -1.74D-06 DEPred=-1.75D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 1.3636D+00 4.8903D-02 Trust test= 9.94D-01 RLast= 1.63D-02 DXMaxT set to 8.11D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02227 0.02346 0.03814 0.04231 0.05462 Eigenvalues --- 0.05998 0.09007 0.09324 0.09587 0.12025 Eigenvalues --- 0.12287 0.15958 0.15988 0.15998 0.20509 Eigenvalues --- 0.20942 0.21999 0.28066 0.30975 0.31663 Eigenvalues --- 0.32385 0.32887 0.32982 0.33234 0.35140 Eigenvalues --- 0.35141 0.35176 0.35214 0.38164 0.53657 Eigenvalues --- 0.55717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.71775381D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25248 -0.28377 0.01640 0.05017 -0.03530 Iteration 1 RMS(Cart)= 0.00079044 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08559 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R12 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08559 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 A10 1.95338 0.00000 -0.00027 0.00002 -0.00027 1.95311 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A13 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00027 0.00002 -0.00027 1.95311 A17 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A22 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 D1 0.24015 0.00000 0.00069 -0.00004 0.00064 0.24079 D2 -2.92157 0.00000 0.00065 0.00001 0.00066 -2.92091 D3 -2.92157 0.00000 0.00065 0.00001 0.00066 -2.92091 D4 0.19989 0.00000 0.00062 0.00007 0.00069 0.20058 D5 0.03380 0.00000 -0.00009 0.00005 -0.00004 0.03376 D6 3.10517 -0.00001 -0.00003 -0.00010 -0.00012 3.10504 D7 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D8 -0.01586 0.00000 0.00001 -0.00016 -0.00015 -0.01600 D9 0.03380 0.00000 -0.00009 0.00005 -0.00004 0.03376 D10 3.10517 -0.00001 -0.00003 -0.00010 -0.00012 3.10504 D11 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00016 -0.00015 -0.01600 D13 -0.52404 -0.00001 -0.00099 -0.00007 -0.00106 -0.52510 D14 1.58658 0.00000 -0.00103 -0.00020 -0.00123 1.58535 D15 -2.67326 -0.00001 -0.00085 -0.00023 -0.00108 -2.67434 D16 2.68629 0.00000 -0.00105 0.00007 -0.00098 2.68531 D17 -1.48628 0.00000 -0.00109 -0.00005 -0.00115 -1.48742 D18 0.53706 0.00000 -0.00091 -0.00009 -0.00099 0.53607 D19 0.73526 0.00001 0.00147 0.00011 0.00157 0.73683 D20 2.89362 0.00000 0.00134 0.00017 0.00150 2.89513 D21 -1.36417 0.00001 0.00152 0.00019 0.00171 -1.36246 D22 -1.36417 0.00001 0.00152 0.00019 0.00171 -1.36246 D23 0.79419 0.00000 0.00139 0.00025 0.00164 0.79584 D24 2.81959 0.00000 0.00157 0.00028 0.00185 2.82143 D25 2.89362 0.00000 0.00134 0.00017 0.00150 2.89513 D26 -1.23120 0.00000 0.00121 0.00023 0.00144 -1.22976 D27 0.79419 0.00000 0.00139 0.00025 0.00164 0.79584 D28 -0.52404 -0.00001 -0.00099 -0.00007 -0.00106 -0.52510 D29 2.68629 0.00000 -0.00105 0.00007 -0.00098 2.68531 D30 -2.67326 -0.00001 -0.00085 -0.00023 -0.00108 -2.67434 D31 0.53706 0.00000 -0.00091 -0.00009 -0.00099 0.53607 D32 1.58658 0.00000 -0.00103 -0.00020 -0.00123 1.58535 D33 -1.48628 0.00000 -0.00109 -0.00005 -0.00115 -1.48742 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002648 0.001800 NO RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-5.295375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251990 0.723927 -0.118746 2 6 0 1.251991 -0.723924 0.118747 3 6 0 0.105461 -1.423464 0.092931 4 6 0 -1.203468 -0.736154 -0.225215 5 6 0 -1.203470 0.736152 0.225215 6 6 0 0.105457 1.423464 -0.092931 7 1 0 2.202689 1.221433 -0.297299 8 1 0 2.202692 -1.221428 0.297300 9 1 0 0.107496 -2.502001 0.235243 10 1 0 -1.369263 -0.788589 -1.315079 11 1 0 -2.045316 1.267709 -0.233883 12 1 0 0.107490 2.502001 -0.235243 13 1 0 -1.369265 0.788586 1.315079 14 1 0 -2.045313 -1.267714 0.233882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467199 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929281 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929281 9 H 3.441189 2.117782 1.087887 2.246967 3.493474 10 H 3.254210 2.988480 2.135502 1.103649 2.173667 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 2.117782 3.441189 3.939160 3.493474 2.246967 13 H 2.988480 3.254210 2.926026 2.173667 1.103649 14 H 3.868228 3.343827 2.161008 1.096371 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926026 4.223139 3.942838 2.742279 0.000000 11 H 2.161008 4.248730 4.952123 4.366394 2.419586 12 H 1.087887 2.456331 4.305507 5.026071 3.764947 13 H 2.135502 3.942838 4.223139 3.764947 3.066792 14 H 3.460500 4.952123 4.248730 2.481543 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 1.756669 2.742279 0.000000 14 H 2.578211 4.366394 2.419586 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 0.726164 0.104182 2 6 0 -1.260196 -0.726164 -0.104182 3 6 0 -0.113664 -1.425044 -0.064321 4 6 0 1.195264 -0.731481 0.239956 5 6 0 1.195264 0.731481 -0.239956 6 6 0 -0.113664 1.425044 0.064321 7 1 0 -2.210895 1.227155 0.272706 8 1 0 -2.210895 -1.227156 -0.272706 9 1 0 -0.115698 -2.506221 -0.184941 10 1 0 1.361059 -0.762014 1.330653 11 1 0 2.037110 1.272154 0.208372 12 1 0 -0.115698 2.506221 0.184941 13 1 0 1.361059 0.762014 -1.330653 14 1 0 2.037110 -1.272153 -0.208372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547725 5.0411572 2.6740007 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 218.5609674707 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Diene_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 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 -0.000007978 0.000017042 -0.000001018 2 6 -0.000007978 -0.000017042 0.000001018 3 6 0.000017020 -0.000000019 -0.000000741 4 6 -0.000018689 0.000010634 -0.000007392 5 6 -0.000018689 -0.000010635 0.000007392 6 6 0.000017020 0.000000019 0.000000740 7 1 0.000001301 -0.000002020 0.000001831 8 1 0.000001301 0.000002020 -0.000001831 9 1 0.000001329 0.000000242 -0.000003158 10 1 0.000001344 -0.000002056 0.000004326 11 1 0.000005673 -0.000000667 0.000001023 12 1 0.000001329 -0.000000242 0.000003158 13 1 0.000001343 0.000002056 -0.000004326 14 1 0.000005673 0.000000667 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018689 RMS 0.000007689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012641 RMS 0.000003296 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= -6.74D-08 DEPred=-5.30D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.34D-03 DXMaxT set to 8.11D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01333 0.01634 0.01963 Eigenvalues --- 0.02257 0.02346 0.03815 0.04208 0.05462 Eigenvalues --- 0.06013 0.08894 0.09322 0.09416 0.12022 Eigenvalues --- 0.12089 0.15944 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28059 0.30974 0.31417 Eigenvalues --- 0.32346 0.32385 0.32887 0.33381 0.35052 Eigenvalues --- 0.35141 0.35164 0.35176 0.35479 0.53656 Eigenvalues --- 0.54578 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: 1.07484 -0.08765 0.00926 -0.00375 0.00730 Iteration 1 RMS(Cart)= 0.00021567 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A19 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D6 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D8 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D9 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D10 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D12 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D13 -0.52510 0.00000 0.00026 0.00002 0.00027 -0.52482 D14 1.58535 0.00000 0.00033 0.00002 0.00035 1.58571 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68531 0.00000 0.00030 -0.00003 0.00027 2.68559 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 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D20 2.89513 0.00000 -0.00040 -0.00004 -0.00044 2.89469 D21 -1.36246 0.00000 -0.00044 0.00000 -0.00044 -1.36290 D22 -1.36246 0.00000 -0.00044 0.00000 -0.00044 -1.36290 D23 0.79584 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D24 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D25 2.89513 0.00000 -0.00040 -0.00004 -0.00044 2.89469 D26 -1.22976 0.00000 -0.00042 -0.00006 -0.00047 -1.23024 D27 0.79584 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D28 -0.52510 0.00000 0.00026 0.00002 0.00027 -0.52482 D29 2.68531 0.00000 0.00030 -0.00003 0.00027 2.68559 D30 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D31 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D32 1.58535 0.00000 0.00033 0.00002 0.00035 1.58571 D33 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-3.870680D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8646 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8646 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7963 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3556 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9341 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0858 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8341 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2284 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8572 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2229 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7146 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2173 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8785 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0632 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0633 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.598 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6562 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8785 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4602 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.598 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0858 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8572 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2284 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7146 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8341 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251990 0.723927 -0.118746 2 6 0 1.251991 -0.723924 0.118747 3 6 0 0.105461 -1.423464 0.092931 4 6 0 -1.203468 -0.736154 -0.225215 5 6 0 -1.203470 0.736152 0.225215 6 6 0 0.105457 1.423464 -0.092931 7 1 0 2.202689 1.221433 -0.297299 8 1 0 2.202692 -1.221428 0.297300 9 1 0 0.107496 -2.502001 0.235243 10 1 0 -1.369263 -0.788589 -1.315079 11 1 0 -2.045316 1.267709 -0.233883 12 1 0 0.107490 2.502001 -0.235243 13 1 0 -1.369265 0.788586 1.315079 14 1 0 -2.045313 -1.267714 0.233882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467199 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929281 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929281 9 H 3.441189 2.117782 1.087887 2.246967 3.493474 10 H 3.254210 2.988480 2.135502 1.103649 2.173667 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 2.117782 3.441189 3.939160 3.493474 2.246967 13 H 2.988480 3.254210 2.926026 2.173667 1.103649 14 H 3.868228 3.343827 2.161008 1.096371 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926026 4.223139 3.942838 2.742279 0.000000 11 H 2.161008 4.248730 4.952123 4.366394 2.419586 12 H 1.087887 2.456331 4.305507 5.026071 3.764947 13 H 2.135502 3.942838 4.223139 3.764947 3.066792 14 H 3.460500 4.952123 4.248730 2.481543 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 1.756669 2.742279 0.000000 14 H 2.578211 4.366394 2.419586 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 0.726164 0.104182 2 6 0 -1.260196 -0.726164 -0.104182 3 6 0 -0.113664 -1.425044 -0.064321 4 6 0 1.195264 -0.731481 0.239956 5 6 0 1.195264 0.731481 -0.239956 6 6 0 -0.113664 1.425044 0.064321 7 1 0 -2.210895 1.227155 0.272706 8 1 0 -2.210895 -1.227156 -0.272706 9 1 0 -0.115698 -2.506221 -0.184941 10 1 0 1.361059 -0.762014 1.330653 11 1 0 2.037110 1.272154 0.208372 12 1 0 -0.115698 2.506221 0.184941 13 1 0 1.361059 0.762014 -1.330653 14 1 0 2.037110 -1.272153 -0.208372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547725 5.0411572 2.6740007 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11374 0.10151 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 C 1S 0.00112 0.00184 0.11374 -0.10150 0.69262 17 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 -0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 -0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 -0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 0.02480 0.69233 -0.69414 -0.11409 32 2S 0.00084 0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 -0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 0.00423 -0.01049 0.01073 0.00523 37 3PX 0.00192 0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 -0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 -0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 -0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 -0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 -0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 -0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 -0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 -0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 -0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 -0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 -0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 -0.70184 -0.02280 -0.02494 0.00257 62 2S 0.03531 -0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 -0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 -0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 -0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 -0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 -0.02480 0.69231 0.69416 -0.11409 77 2S 0.00084 -0.00113 0.03444 0.03454 -0.00615 78 2PX -0.00013 0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 -0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 -0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 -0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 -0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 -0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 -0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 0.00109 0.00008 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 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0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 98 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 99 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 100 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 104 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 105 14 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 106 2S 0.00093 0.00165 0.00053 0.00000 0.00001 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 99 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 100 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 104 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00020 0.21337 98 2S 0.00213 0.11382 0.16548 99 11 H 1S 0.00000 -0.00002 -0.00118 0.21525 100 2S -0.00014 -0.00090 -0.00487 0.11367 0.15703 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 102 2S 0.00001 0.00000 0.00003 -0.00064 -0.00284 103 13 H 1S 0.00000 0.00000 0.00047 -0.00046 -0.00741 104 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 105 14 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 106 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00020 0.21337 104 2S 0.00021 0.00213 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 -0.00014 -0.00090 -0.00487 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 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028051 5 C -0.035436 -0.027372 -0.028051 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600691 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600691 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606490 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 Electronic spatial extent (au): = 508.2420 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= -305.8887 YYYY= -295.4448 ZZZZ= -60.8319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0995 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609674707D+02 E-N=-9.769113775830D+02 KE= 2.310703021157D+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 1.480502 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 1.204781 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 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 1.275050 24 V 0.087415 1.264768 25 V 0.097600 0.948795 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270641 30 V 0.173890 1.208530 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641254 35 V 0.269877 1.467274 36 V 0.342131 1.413706 37 V 0.408895 1.816890 38 V 0.482373 1.628604 39 V 0.487835 1.517305 40 V 0.530976 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105783 44 V 0.601589 2.225643 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561528 48 V 0.648331 1.998516 49 V 0.661960 2.269027 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850221 2.671703 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725651 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506156 63 V 1.063317 2.192684 64 V 1.066503 2.232261 65 V 1.086374 2.133937 66 V 1.166672 2.259554 67 V 1.250756 2.325895 68 V 1.345360 2.443747 69 V 1.385947 2.442060 70 V 1.410979 2.481270 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578980 2.734063 74 V 1.598499 2.740596 75 V 1.703699 2.741708 76 V 1.727591 3.076561 77 V 1.852888 3.098460 78 V 1.861000 3.120665 79 V 1.902087 3.181702 80 V 1.933572 3.448197 81 V 1.943596 3.337606 82 V 2.007151 3.402460 83 V 2.036411 3.319205 84 V 2.054975 3.426343 85 V 2.181406 3.483694 86 V 2.187770 3.600061 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764999 91 V 2.389470 3.743271 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559966 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099212 10.157296 102 V 4.160965 10.201534 103 V 4.172067 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324146 Total kinetic energy from orbitals= 2.310703021157D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d)|C6H8|SJP115|11-Mar -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,1.2519896626,0.723 9269286,-0.1187462475|C,1.2519914378,-0.723923582,0.1187467368|C,0.105 4608317,-1.4234639056,0.0929307695|C,-1.2034678887,-0.7361543786,-0.22 52149643|C,-1.2034698122,0.7361515551,0.2252145935|C,0.1054572899,1.42 34643714,-0.0929306917|H,2.2026886919,1.2214332972,-0.2972988344|H,2.2 026916527,-1.2214275664,0.2972996517|H,0.1074962838,-2.5020007252,0.23 52431784|H,-1.3692627514,-0.7885890012,-1.3150792265|H,-2.0453162075,1 .2677090063,-0.2338827584|H,0.1074900796,2.5020011936,-0.235243121|H,- 1.3692651679,0.788585746,1.3150788011|H,-2.0453131024,-1.2677139392,0. 2338821127||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2. 662e-009|RMSF=7.689e-006|Dipole=-0.148515,-0.0000002,0.|Quadrupole=1.1 522413,0.89341,-2.0456513,0.0000004,0.000001,-0.3576109|PG=C01 [X(C6H8 )]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 6 minutes 42.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 10:40:58 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Diene_B3LYP_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2519896626,0.7239269286,-0.1187462475 C,0,1.2519914378,-0.723923582,0.1187467368 C,0,0.1054608317,-1.4234639056,0.0929307695 C,0,-1.2034678887,-0.7361543786,-0.2252149643 C,0,-1.2034698122,0.7361515551,0.2252145935 C,0,0.1054572899,1.4234643714,-0.0929306917 H,0,2.2026886919,1.2214332972,-0.2972988344 H,0,2.2026916527,-1.2214275664,0.2972996517 H,0,0.1074962838,-2.5020007252,0.2352431784 H,0,-1.3692627514,-0.7885890012,-1.3150792265 H,0,-2.0453162075,1.2677090063,-0.2338827584 H,0,0.1074900796,2.5020011936,-0.235243121 H,0,-1.3692651679,0.788585746,1.3150788011 H,0,-2.0453131024,-1.2677139392,0.2338821127 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.8646 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5317 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8646 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9697 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7963 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3556 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3556 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9341 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.9059 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9341 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0858 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8341 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -153.2284 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8572 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2229 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 30.7146 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.2173 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8785 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.0632 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0633 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.598 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.6562 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 165.8785 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -70.4602 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 45.598 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0858 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8572 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2284 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7146 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.8341 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -85.2229 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 1.251990 0.723927 -0.118746 2 6 0 1.251991 -0.723924 0.118747 3 6 0 0.105461 -1.423464 0.092931 4 6 0 -1.203468 -0.736154 -0.225215 5 6 0 -1.203470 0.736152 0.225215 6 6 0 0.105457 1.423464 -0.092931 7 1 0 2.202689 1.221433 -0.297299 8 1 0 2.202692 -1.221428 0.297300 9 1 0 0.107496 -2.502001 0.235243 10 1 0 -1.369263 -0.788589 -1.315079 11 1 0 -2.045316 1.267709 -0.233883 12 1 0 0.107490 2.502001 -0.235243 13 1 0 -1.369265 0.788586 1.315079 14 1 0 -2.045313 -1.267714 0.233882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467199 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929281 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929281 9 H 3.441189 2.117782 1.087887 2.246967 3.493474 10 H 3.254210 2.988480 2.135502 1.103649 2.173667 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 2.117782 3.441189 3.939160 3.493474 2.246967 13 H 2.988480 3.254210 2.926026 2.173667 1.103649 14 H 3.868228 3.343827 2.161008 1.096371 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926026 4.223139 3.942838 2.742279 0.000000 11 H 2.161008 4.248730 4.952123 4.366394 2.419586 12 H 1.087887 2.456331 4.305507 5.026071 3.764947 13 H 2.135502 3.942838 4.223139 3.764947 3.066792 14 H 3.460500 4.952123 4.248730 2.481543 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 1.756669 2.742279 0.000000 14 H 2.578211 4.366394 2.419586 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 0.726164 0.104182 2 6 0 -1.260196 -0.726164 -0.104182 3 6 0 -0.113664 -1.425044 -0.064321 4 6 0 1.195264 -0.731481 0.239956 5 6 0 1.195264 0.731481 -0.239956 6 6 0 -0.113664 1.425044 0.064321 7 1 0 -2.210895 1.227155 0.272706 8 1 0 -2.210895 -1.227156 -0.272706 9 1 0 -0.115698 -2.506221 -0.184941 10 1 0 1.361059 -0.762014 1.330653 11 1 0 2.037110 1.272154 0.208372 12 1 0 -0.115698 2.506221 0.184941 13 1 0 1.361059 0.762014 -1.330653 14 1 0 2.037110 -1.272153 -0.208372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547725 5.0411572 2.6740007 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381424625075 1.372251540282 0.196875271543 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 -2.381424625075 1.372251540282 0.196875271543 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 -2.381424625075 1.372251540282 0.196875271543 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381424625075 1.372251540282 0.196875271543 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381424422329 -1.372251883067 -0.196875280323 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.381424422329 -1.372251883067 -0.196875280323 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.381424422329 -1.372251883067 -0.196875280323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381424422329 -1.372251883067 -0.196875280323 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214793809013 -2.692942066053 -0.121548214980 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.214793809013 -2.692942066053 -0.121548214980 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.214793809013 -2.692942066053 -0.121548214980 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214793809013 -2.692942066053 -0.121548214980 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258721378441 -1.382298282593 0.453450318507 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.258721378441 -1.382298282593 0.453450318507 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.258721378441 -1.382298282593 0.453450318507 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258721378441 -1.382298282593 0.453450318507 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258721169489 1.382298609947 -0.453450322301 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.258721169489 1.382298609947 -0.453450322301 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.258721169489 1.382298609947 -0.453450322301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258721169489 1.382298609947 -0.453450322301 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214794202811 2.692942036943 0.121548227314 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.214794202811 2.692942036943 0.121548227314 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.214794202811 2.692942036943 0.121548227314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214794202811 2.692942036943 0.121548227314 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177986615773 2.318987544193 0.515339357017 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.177986615773 2.318987544193 0.515339357017 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177986272283 -2.318988155167 -0.515339358041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.177986272283 -2.318988155167 -0.515339358041 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218637594661 -4.736071816980 -0.349487755238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218637594661 -4.736071816980 -0.349487755238 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.572028751520 -1.439997319091 2.514569984781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.572028751520 -1.439997319091 2.514569984781 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.849579118236 2.404021890283 0.393766440751 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 3.849579118236 2.404021890283 0.393766440751 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218638279954 4.736071783455 0.349487807339 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218638279954 4.736071783455 0.349487807339 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572028497583 1.439997663149 -2.514569994196 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 2.572028497583 1.439997663149 -2.514569994196 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849579463121 -2.404021322593 -0.393766480972 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 3.849579463121 -2.404021322593 -0.393766480972 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 218.5609674707 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\Diene_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-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. 20 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= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11374 0.10151 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 C 1S 0.00112 0.00184 0.11374 -0.10150 0.69262 17 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 -0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 -0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 -0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 0.02480 0.69233 -0.69414 -0.11409 32 2S 0.00084 0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 -0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 0.00423 -0.01049 0.01073 0.00523 37 3PX 0.00192 0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 -0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 -0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 -0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 -0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 -0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 -0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 -0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 -0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 -0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 -0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 -0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 -0.70184 -0.02280 -0.02494 0.00257 62 2S 0.03531 -0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 -0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 -0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 -0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 -0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 -0.02480 0.69231 0.69416 -0.11409 77 2S 0.00084 -0.00113 0.03444 0.03454 -0.00615 78 2PX -0.00013 0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 -0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 -0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 -0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 -0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 -0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 -0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 0.00109 0.00008 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 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 19 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 43 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00816 44 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 45 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S -0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 49 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 50 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 51 3S 0.00313 0.13095 0.18364 0.10490 0.20506 52 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 53 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 54 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 55 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 63 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 65 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 66 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 67 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 68 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 69 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 70 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 74 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 75 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 76 6 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 78 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 79 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 80 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 81 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 82 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 83 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 84 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 85 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 89 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 90 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 91 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 97 10 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 98 2S 0.00010 0.00153 0.01503 0.00566 0.03500 99 11 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 100 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 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 -0.10986 -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 -0.00282 -0.00094 -0.00018 -0.00044 0.00071 16 2 C 1S 0.05787 0.00560 -0.06298 0.02964 0.00779 17 2S -0.11980 -0.01183 0.13234 -0.05836 -0.01357 18 2PX 0.13459 0.19485 -0.08085 0.10986 -0.15816 19 2PY -0.14376 0.10993 -0.06823 0.02102 0.22252 20 2PZ -0.00803 0.02666 -0.00181 0.07401 0.02815 21 3S -0.09809 -0.01758 0.11924 -0.09696 -0.01674 22 3PX 0.05081 0.06871 -0.05138 0.02026 -0.06039 23 3PY -0.03556 0.03500 -0.02467 0.00015 0.08068 24 3PZ -0.00030 0.00776 0.00009 0.03212 0.01111 25 4XX 0.00362 -0.00226 0.00445 -0.00392 -0.00124 26 4YY -0.00408 -0.00214 -0.00883 0.00341 0.00362 27 4ZZ 0.00435 -0.00015 -0.00409 0.00326 0.00103 28 4XY -0.00691 0.00126 0.00955 -0.01039 0.00194 29 4XZ -0.00089 -0.00036 0.00405 0.00107 0.00080 30 4YZ -0.00282 -0.00094 0.00018 0.00044 0.00071 31 3 C 1S -0.10330 0.00586 0.05685 -0.03452 -0.00301 32 2S 0.21140 -0.01185 -0.11852 0.07091 0.00600 33 2PX -0.00130 0.00201 -0.08362 -0.03745 0.27039 34 2PY -0.07478 0.20786 0.10826 -0.03172 -0.04617 35 2PZ -0.00629 0.02125 0.04345 0.07500 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-0.03658 0.17423 -0.02885 0.20469 0.07118 33 2PX -0.14508 -0.26493 0.33604 -0.40732 -0.19730 34 2PY 0.19885 0.19958 -0.07904 0.19572 0.08635 35 2PZ 0.01228 0.01304 0.02647 -0.02101 -0.00514 36 3S 2.46999 1.09083 -0.24734 0.62009 1.60216 37 3PX -0.07867 -0.46491 1.06728 -1.32640 0.20357 38 3PY 0.93127 0.43687 -0.04527 -0.01371 0.79285 39 3PZ 0.17283 0.04091 0.09425 -0.26720 0.12217 40 4XX 0.20733 0.69292 0.20753 0.12670 0.60749 41 4YY 0.20387 -0.40999 -0.35479 0.05608 -0.49057 42 4ZZ -0.36963 -0.37156 0.02402 -0.08759 -0.19476 43 4XY -0.02914 -0.36438 0.71636 -0.67277 0.03182 44 4XZ 0.01007 -0.02198 0.13996 -0.04594 0.16765 45 4YZ 0.12062 -0.02325 -0.00454 -0.10219 -0.02277 46 4 C 1S -0.02142 0.01296 0.04021 -0.00247 0.04093 47 2S 0.13741 -0.05118 -0.06130 0.00528 0.03379 48 2PX 0.10114 0.07693 0.18149 -0.12325 0.11875 49 2PY 0.24723 0.08380 0.09268 -0.14703 0.06040 50 2PZ -0.05278 0.02015 0.04129 0.00252 0.03274 51 3S -0.26339 -0.13123 -0.78769 0.30383 -1.33060 52 3PX 0.54945 0.08244 0.40511 -0.48231 0.35062 53 3PY 0.71772 -0.08264 0.28725 -0.69067 0.00569 54 3PZ -0.03618 -0.11134 0.15988 0.06733 0.17216 55 4XX -0.56401 0.12125 -0.18337 0.33502 0.04200 56 4YY 0.60425 -0.17987 0.07472 -0.32339 -0.06792 57 4ZZ -0.13352 0.13025 0.18106 -0.00177 0.12511 58 4XY -0.09433 -0.18076 -0.34377 0.14869 -0.35469 59 4XZ -0.10000 -0.11252 -0.20294 0.08920 -0.04021 60 4YZ -0.35711 -0.17955 -0.05322 0.18034 -0.00546 61 5 C 1S 0.02142 0.01296 0.04021 0.00247 -0.04093 62 2S -0.13741 -0.05118 -0.06130 -0.00528 -0.03379 63 2PX -0.10114 0.07693 0.18149 0.12325 -0.11875 64 2PY 0.24723 -0.08380 -0.09268 -0.14703 0.06040 65 2PZ -0.05278 -0.02015 -0.04129 0.00252 0.03274 66 3S 0.26339 -0.13123 -0.78769 -0.30383 1.33060 67 3PX -0.54945 0.08244 0.40511 0.48231 -0.35062 68 3PY 0.71772 0.08264 -0.28725 -0.69067 0.00569 69 3PZ -0.03618 0.11134 -0.15988 0.06733 0.17216 70 4XX 0.56401 0.12125 -0.18337 -0.33502 -0.04200 71 4YY -0.60425 -0.17987 0.07472 0.32339 0.06792 72 4ZZ 0.13352 0.13025 0.18106 0.00177 -0.12511 73 4XY -0.09433 0.18076 0.34377 0.14869 -0.35469 74 4XZ -0.10000 0.11252 0.20294 0.08920 -0.04021 75 4YZ 0.35711 -0.17955 -0.05322 -0.18034 0.00546 76 6 C 1S 0.05540 -0.04867 -0.01040 0.00075 0.04235 77 2S 0.03658 0.17423 -0.02885 -0.20469 -0.07118 78 2PX 0.14508 -0.26493 0.33604 0.40732 0.19730 79 2PY 0.19885 -0.19958 0.07904 0.19572 0.08635 80 2PZ 0.01228 -0.01304 -0.02647 -0.02101 -0.00514 81 3S -2.46999 1.09083 -0.24734 -0.62009 -1.60216 82 3PX 0.07867 -0.46491 1.06728 1.32640 -0.20357 83 3PY 0.93127 -0.43687 0.04527 -0.01371 0.79285 84 3PZ 0.17283 -0.04091 -0.09425 -0.26720 0.12217 85 4XX -0.20733 0.69292 0.20753 -0.12670 -0.60749 86 4YY -0.20387 -0.40999 -0.35479 -0.05608 0.49057 87 4ZZ 0.36963 -0.37156 0.02402 0.08759 0.19476 88 4XY -0.02914 0.36438 -0.71636 -0.67277 0.03182 89 4XZ 0.01007 0.02198 -0.13996 -0.04594 0.16765 90 4YZ -0.12062 -0.02325 -0.00454 0.10219 0.02277 91 7 H 1S -0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S 0.27401 -0.03584 0.10992 -0.01451 0.08908 93 8 H 1S 0.07208 -0.08629 -0.15646 -0.02818 -0.29325 94 2S -0.27401 -0.03584 0.10992 0.01451 -0.08908 95 9 H 1S -0.14757 0.19990 0.17535 -0.03479 0.22476 96 2S 0.24600 -0.02001 -0.08335 -0.02742 0.03529 97 10 H 1S 0.06626 -0.01483 -0.01268 -0.03113 0.01736 98 2S -0.02651 0.05399 -0.02064 -0.00313 0.02254 99 11 H 1S -0.10333 -0.08784 -0.07748 0.01833 0.04307 100 2S -0.03958 0.02027 -0.02455 -0.00970 -0.14329 101 12 H 1S 0.14757 0.19990 0.17535 0.03479 -0.22476 102 2S -0.24600 -0.02001 -0.08335 0.02742 -0.03529 103 13 H 1S -0.06626 -0.01483 -0.01268 0.03113 -0.01736 104 2S 0.02651 0.05399 -0.02064 0.00313 -0.02254 105 14 H 1S 0.10333 -0.08784 -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 1.84344 -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 1.70169 7 3PX -0.03368 -0.00592 -0.25715 -0.25135 0.31455 8 3PY 0.02298 0.16195 -0.04601 -0.03369 -0.16259 9 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12497 0.42554 0.75035 0.44641 -1.00282 11 4YY -0.99224 0.60424 0.59778 0.35785 -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 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 17 2S 1.84344 0.90976 -0.92897 -0.44108 -1.43541 18 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 19 2PY 0.04557 -0.14528 -0.06797 -0.10166 0.06251 20 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70169 22 3PX -0.03368 0.00592 -0.25715 -0.25135 -0.31455 23 3PY -0.02298 0.16195 0.04601 0.03369 -0.16259 24 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 25 4XX -1.12497 -0.42554 0.75035 0.44641 1.00282 26 4YY -0.99224 -0.60424 0.59778 0.35785 1.16254 27 4ZZ -1.08017 -0.55318 0.67230 0.29697 0.90421 28 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 29 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 31 3 C 1S -0.15423 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08276 1.85280 0.85751 1.52954 0.18194 33 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 34 2PY 0.06784 -0.04938 -0.06607 -0.14315 -0.07328 35 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 36 3S 0.22230 0.87025 0.68219 1.81964 0.47888 37 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 38 3PY -0.02901 0.03267 0.14487 0.44801 0.17134 39 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 42 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 43 4XY -0.04328 0.03134 0.15124 0.00858 0.14817 44 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 48 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 49 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 50 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 51 3S 0.30116 0.59238 1.05837 -1.36809 1.65952 52 3PX 0.09426 0.02885 0.00747 0.27254 0.00209 53 3PY -0.08626 0.16052 -0.09274 0.05034 0.12195 54 3PZ -0.07184 0.04362 0.03896 -0.06535 -0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35848 -0.38354 -1.05724 0.78602 -0.94061 58 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 59 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 62 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 63 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 64 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 65 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 66 3S 0.30116 -0.59238 1.05837 -1.36809 -1.65952 67 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 68 3PY 0.08626 0.16052 0.09274 -0.05034 0.12195 69 3PZ 0.07184 0.04362 -0.03896 0.06535 -0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35848 0.38354 -1.05724 0.78602 0.94061 73 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 76 6 C 1S -0.15423 0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 78 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 79 2PY -0.06784 -0.04938 0.06607 0.14315 -0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 81 3S 0.22230 -0.87025 0.68219 1.81964 -0.47888 82 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 83 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 84 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 88 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 90 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 96 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 97 10 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 98 2S -0.09994 -0.17780 -0.32740 0.21302 -0.29340 99 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 100 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09178 -0.12081 0.00691 103 13 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 104 2S -0.09994 0.17780 -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 -2.08012 7 3PX -0.55752 8 3PY 0.36124 9 3PZ 0.08320 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 C 1S -0.20181 17 2S 1.09517 18 2PX -0.15666 19 2PY -0.02337 20 2PZ -0.01228 21 3S 2.08012 22 3PX 0.55752 23 3PY 0.36124 24 3PZ 0.08320 25 4XX -0.86512 26 4YY -1.01231 27 4ZZ -0.71546 28 4XY 0.14876 29 4XZ 0.00524 30 4YZ -0.04613 31 3 C 1S 0.16089 32 2S -0.92108 33 2PX -0.09238 34 2PY 0.11559 35 2PZ 0.00896 36 3S -1.89205 37 3PX -0.06217 38 3PY -0.49220 39 3PZ -0.07187 40 4XX 0.91519 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY -0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S -0.24732 47 2S 1.28129 48 2PX 0.05883 49 2PY -0.01889 50 2PZ 0.04634 51 3S 2.45932 52 3PX -0.23203 53 3PY 0.19084 54 3PZ -0.16296 55 4XX -0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY -0.08129 59 4XZ -0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX -0.05883 64 2PY -0.01889 65 2PZ 0.04634 66 3S -2.45932 67 3PX 0.23203 68 3PY 0.19084 69 3PZ -0.16296 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX 0.09238 79 2PY 0.11559 80 2PZ 0.00896 81 3S 1.89205 82 3PX 0.06217 83 3PY -0.49220 84 3PZ -0.07187 85 4XX -0.91519 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY -0.01871 89 4XZ 0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.03138 98 2S -0.22426 99 11 H 1S 0.00601 100 2S 0.30359 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S 0.03138 104 2S 0.22426 105 14 H 1S -0.00601 106 2S -0.30359 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY -0.00385 0.00258 0.00644 0.40688 5 2PZ 0.00006 -0.00097 -0.01072 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0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028051 5 C -0.035436 -0.027372 -0.028051 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606490 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.043327 11 H -0.031001 12 H -0.002467 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 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2420 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= -38.5578 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= -305.8887 YYYY= -295.4448 ZZZZ= -60.8319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0995 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609674707D+02 E-N=-9.769113761418D+02 KE= 2.310703017195D+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 1.480502 9 O -0.734333 1.570671 10 O -0.612571 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 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 1.275050 24 V 0.087415 1.264767 25 V 0.097600 0.948795 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270641 30 V 0.173890 1.208530 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641254 35 V 0.269877 1.467274 36 V 0.342131 1.413706 37 V 0.408895 1.816890 38 V 0.482373 1.628604 39 V 0.487835 1.517305 40 V 0.530976 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105783 44 V 0.601589 2.225643 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561528 48 V 0.648331 1.998516 49 V 0.661960 2.269027 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850221 2.671703 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725651 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654469 62 V 0.964984 2.506156 63 V 1.063317 2.192684 64 V 1.066504 2.232261 65 V 1.086374 2.133937 66 V 1.166672 2.259555 67 V 1.250756 2.325895 68 V 1.345360 2.443747 69 V 1.385947 2.442060 70 V 1.410979 2.481270 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578980 2.734063 74 V 1.598499 2.740596 75 V 1.703699 2.741708 76 V 1.727591 3.076561 77 V 1.852888 3.098460 78 V 1.861000 3.120665 79 V 1.902087 3.181702 80 V 1.933572 3.448197 81 V 1.943596 3.337606 82 V 2.007151 3.402460 83 V 2.036411 3.319205 84 V 2.054975 3.426343 85 V 2.181406 3.483694 86 V 2.187770 3.600061 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764999 91 V 2.389470 3.743271 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559966 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099212 10.157296 102 V 4.160966 10.201534 103 V 4.172067 10.226328 104 V 4.373299 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324146 Total kinetic energy from orbitals= 2.310703017195D+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 --- -12.5872 -7.8226 -4.9400 -0.0010 -0.0008 0.0006 Low frequencies --- 189.1900 300.9967 480.9313 Diagonal vibrational polarizability: 0.9949387 1.1421473 3.9889919 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 -- 189.1900 300.9962 480.9313 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 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3760 572.5835 674.7486 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8368 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 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 14 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2533 781.6812 858.7744 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 11 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 14 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.2291 971.2263 972.5730 Red. masses -- 2.2687 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 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 10 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 11 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 12 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 14 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 13 14 15 A A A Frequencies -- 989.2770 1012.6119 1053.4395 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 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 13 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 14 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0506 1182.5798 1201.1935 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 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 10 1 0.21 0.26 -0.04 0.05 0.01 0.01 0.37 0.47 0.00 11 1 0.18 -0.38 0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 13 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 14 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4660 1280.9258 1369.8367 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0329 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 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 10 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 12 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 13 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 14 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4023 1418.5330 1456.0633 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 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 11 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 13 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 14 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0530 1510.5902 1659.4694 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 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 11 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 13 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 14 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2943 2979.8648 2991.0220 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6234 5.6396 IR Inten -- 0.5248 14.8651 63.0668 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 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 12 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.07 0.01 0.01 0.10 0.02 -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 -- 3075.6348 3075.9592 3166.1221 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3608 41.9966 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 10 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 11 1 0.52 0.33 0.29 0.54 0.35 0.29 0.02 0.01 0.01 12 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 13 1 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 14 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2066 3187.6910 3197.0593 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2535 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03708 358.00138 674.92175 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: 272.20 433.07 691.95 747.27 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328041D-43 -43.484072 -100.125775 Total V=0 0.994781D+13 12.997727 29.928374 Vib (Bot) 0.110804D-55 -55.955444 -128.842170 Vib (Bot) 1 0.105819D+01 0.024564 0.056561 Vib (Bot) 2 0.631470D+00 -0.199647 -0.459705 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057054 Vib (Bot) 4 0.310962D+00 -0.507293 -1.168084 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336013D+01 0.526356 1.211979 Vib (V=0) 1 0.167037D+01 0.222813 0.513046 Vib (V=0) 2 0.130545D+01 0.115761 0.266550 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085085 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 -0.000008010 0.000017036 -0.000001012 2 6 -0.000008011 -0.000017036 0.000001012 3 6 0.000017049 0.000000000 -0.000000740 4 6 -0.000018673 0.000010624 -0.000007391 5 6 -0.000018673 -0.000010625 0.000007391 6 6 0.000017049 0.000000000 0.000000740 7 1 0.000001302 -0.000002019 0.000001830 8 1 0.000001302 0.000002019 -0.000001830 9 1 0.000001326 0.000000242 -0.000003157 10 1 0.000001339 -0.000002054 0.000004324 11 1 0.000005668 -0.000000667 0.000001021 12 1 0.000001326 -0.000000242 0.000003158 13 1 0.000001339 0.000002054 -0.000004323 14 1 0.000005668 0.000000666 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018673 RMS 0.000007691 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012634 RMS 0.000003297 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= 76.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018918 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 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 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 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D6 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D10 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58535 0.00000 0.00000 0.00031 0.00031 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68531 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 0.00025 0.00025 0.53632 D19 0.73683 0.00000 0.00000 -0.00035 -0.00035 0.73648 D20 2.89513 0.00000 0.00000 -0.00039 -0.00039 2.89474 D21 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D22 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D23 0.79584 0.00000 0.00000 -0.00042 -0.00042 0.79542 D24 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D25 2.89513 0.00000 0.00000 -0.00039 -0.00039 2.89474 D26 -1.22976 0.00000 0.00000 -0.00043 -0.00043 -1.23019 D27 0.79584 0.00000 0.00000 -0.00042 -0.00042 0.79542 D28 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68531 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D32 1.58535 0.00000 0.00000 0.00031 0.00031 1.58566 D33 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-4.806660D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8646 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8646 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7963 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3556 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9341 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0858 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8341 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2284 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8572 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2229 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7146 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2173 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8785 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0632 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0633 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.598 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6562 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8785 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4602 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.598 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0858 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8572 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2284 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7146 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8341 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d)|C6H8|SJP115|11-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2519896626,0.7239269286,-0.11874 62475|C,1.2519914378,-0.723923582,0.1187467368|C,0.1054608317,-1.42346 39056,0.0929307695|C,-1.2034678887,-0.7361543786,-0.2252149643|C,-1.20 34698122,0.7361515551,0.2252145935|C,0.1054572899,1.4234643714,-0.0929 306917|H,2.2026886919,1.2214332972,-0.2972988344|H,2.2026916527,-1.221 4275664,0.2972996517|H,0.1074962838,-2.5020007252,0.2352431784|H,-1.36 92627514,-0.7885890012,-1.3150792265|H,-2.0453162075,1.2677090063,-0.2 338827584|H,0.1074900796,2.5020011936,-0.235243121|H,-1.3692651679,0.7 88585746,1.3150788011|H,-2.0453131024,-1.2677139392,0.2338821127||Vers 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 10:48:39 2018.