Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2018 ****************************************** %chk=H:\Transition structures\Exercise_2_cyclohexadiene_B3YLP_CPYX.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 -0.30374 -0.09346 0. C -0.30323 -1.58916 -0.36926 C -1.62607 -2.26074 -0.13582 C -2.77659 -1.57006 -0.10422 C -2.77708 -0.1142 -0.26505 C -1.62705 0.57726 -0.23337 H -0.04327 -1.70731 -1.44404 H 0.49628 -2.10729 0.195 H -0.04386 0.02478 1.07477 H 0.49545 0.42526 -0.56421 H -3.74079 -2.05066 0.04177 H -3.74159 0.36578 -0.411 H -1.59411 1.65799 -0.34395 H -1.59237 -3.34144 -0.02512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 estimate D2E/DX2 ! ! R2 R(1,6) 1.5018 estimate D2E/DX2 ! ! R3 R(1,9) 1.112 estimate D2E/DX2 ! ! R4 R(1,10) 1.1073 estimate D2E/DX2 ! ! R5 R(2,3) 1.5018 estimate D2E/DX2 ! ! R6 R(2,7) 1.1121 estimate D2E/DX2 ! ! R7 R(2,8) 1.1073 estimate D2E/DX2 ! ! R8 R(3,4) 1.3423 estimate D2E/DX2 ! ! R9 R(3,14) 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.4647 estimate D2E/DX2 ! ! R11 R(4,11) 1.0872 estimate D2E/DX2 ! ! R12 R(5,6) 1.3423 estimate D2E/DX2 ! ! R13 R(5,12) 1.0872 estimate D2E/DX2 ! ! R14 R(6,13) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3676 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.5603 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4165 estimate D2E/DX2 ! ! A4 A(6,1,9) 107.9755 estimate D2E/DX2 ! ! A5 A(6,1,10) 110.3387 estimate D2E/DX2 ! ! A6 A(9,1,10) 105.9015 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3659 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.5647 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4134 estimate D2E/DX2 ! ! A10 A(3,2,7) 107.9766 estimate D2E/DX2 ! ! A11 A(3,2,8) 110.3372 estimate D2E/DX2 ! ! A12 A(7,2,8) 105.9027 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.9073 estimate D2E/DX2 ! ! A14 A(2,3,14) 115.6686 estimate D2E/DX2 ! ! A15 A(4,3,14) 122.399 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.6071 estimate D2E/DX2 ! ! A17 A(3,4,11) 122.4023 estimate D2E/DX2 ! ! A18 A(5,4,11) 116.9905 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6075 estimate D2E/DX2 ! ! A20 A(4,5,12) 116.9913 estimate D2E/DX2 ! ! A21 A(6,5,12) 122.4011 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9067 estimate D2E/DX2 ! ! A23 A(1,6,13) 115.67 estimate D2E/DX2 ! ! A24 A(5,6,13) 122.3981 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -32.6458 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 88.0407 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -156.265 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 88.0373 estimate D2E/DX2 ! ! D5 D(9,1,2,7) -151.2762 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -35.5819 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -156.2706 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -35.5841 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 80.1102 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 23.4092 estimate D2E/DX2 ! ! D11 D(2,1,6,13) -158.3769 estimate D2E/DX2 ! ! D12 D(9,1,6,5) -98.1656 estimate D2E/DX2 ! ! D13 D(9,1,6,13) 80.0483 estimate D2E/DX2 ! ! D14 D(10,1,6,5) 146.5277 estimate D2E/DX2 ! ! D15 D(10,1,6,13) -35.2583 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 23.4161 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -158.3699 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -98.164 estimate D2E/DX2 ! ! D19 D(7,2,3,14) 80.0501 estimate D2E/DX2 ! ! D20 D(8,2,3,4) 146.5281 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -35.2578 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -1.5632 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 178.5873 estimate D2E/DX2 ! ! D24 D(14,3,4,5) -179.6566 estimate D2E/DX2 ! ! D25 D(14,3,4,11) 0.4939 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -10.6616 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 169.202 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 169.1958 estimate D2E/DX2 ! ! D29 D(11,4,5,12) -10.9406 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.5556 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -179.649 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 178.5883 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 0.4949 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303738 -0.093458 0.000000 2 6 0 -0.303233 -1.589162 -0.369264 3 6 0 -1.626071 -2.260744 -0.135823 4 6 0 -2.776589 -1.570056 -0.104221 5 6 0 -2.777076 -0.114203 -0.265050 6 6 0 -1.627047 0.577263 -0.233370 7 1 0 -0.043270 -1.707309 -1.444044 8 1 0 0.496276 -2.107287 0.194998 9 1 0 -0.043864 0.024777 1.074772 10 1 0 0.495452 0.425257 -0.564206 11 1 0 -3.740786 -2.050663 0.041770 12 1 0 -3.741590 0.365776 -0.411004 13 1 0 -1.594109 1.657987 -0.343949 14 1 0 -1.592374 -3.341439 -0.025122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540612 0.000000 3 C 2.542468 1.501805 0.000000 4 C 2.882047 2.487590 1.342289 0.000000 5 C 2.487586 2.882059 2.439088 1.464710 0.000000 6 C 1.501824 2.542508 2.839683 2.439079 1.342273 7 H 2.181197 1.112066 2.126733 3.047129 3.376642 8 H 2.175673 1.107276 2.153450 3.330134 3.859904 9 H 1.112047 2.181126 3.031918 3.376582 3.047111 10 H 1.107293 2.175726 3.449489 3.859937 3.330158 11 H 3.955464 3.492664 2.132532 1.087186 2.184663 12 H 3.492656 3.955480 3.383748 2.184671 1.087184 13 H 2.202480 3.494421 3.924384 3.446156 2.132204 14 H 3.494366 2.202452 1.086873 2.132233 3.446177 6 7 8 9 10 6 C 0.000000 7 H 3.032054 0.000000 8 H 3.449465 1.771313 0.000000 9 H 2.126722 3.056887 2.368850 0.000000 10 H 2.153500 2.369003 2.643893 1.771298 0.000000 11 H 3.383724 3.999645 4.240210 4.363688 4.943996 12 H 2.132504 4.363763 4.943965 3.999624 4.240228 13 H 1.086866 3.865298 4.340214 2.661466 2.436063 14 H 3.924385 2.661474 2.435989 3.865108 4.340234 11 12 13 14 11 H 0.000000 12 H 2.458492 0.000000 13 H 4.302451 2.507186 0.000000 14 H 2.507240 4.302497 5.009582 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 1.201874 -0.748243 -0.184617 2 6 0 1.202373 0.747461 0.184647 3 6 0 -0.120468 1.419038 -0.048794 4 6 0 -1.270983 0.728345 -0.080396 5 6 0 -1.271464 -0.727508 0.080433 6 6 0 -0.121432 -1.418969 0.048753 7 1 0 1.462335 0.865609 1.259427 8 1 0 2.001880 1.265589 -0.379615 9 1 0 1.461748 -0.866477 -1.259389 10 1 0 2.001066 -1.266955 0.379589 11 1 0 -2.235182 1.208948 -0.226387 12 1 0 -2.235976 -1.207491 0.226387 13 1 0 -0.088490 -2.499693 0.159332 14 1 0 -0.086775 2.499733 -0.159495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833179 5.0087881 2.6463370 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.271212554429 -1.413974325432 -0.348875784217 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 2.271212554429 -1.413974325432 -0.348875784217 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 2.271212554429 -1.413974325432 -0.348875784217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.271212554429 -1.413974325432 -0.348875784217 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.272155236225 1.412496614332 0.348932046517 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 2.272155236225 1.412496614332 0.348932046517 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 2.272155236225 1.412496614332 0.348932046517 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.272155236225 1.412496614332 0.348932046517 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.227651523838 2.681592384322 -0.092207511670 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 -0.227651523838 2.681592384322 -0.092207511670 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 -0.227651523838 2.681592384322 -0.092207511670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.227651523838 2.681592384322 -0.092207511670 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.401810084305 1.376372275168 -0.151926636921 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 -2.401810084305 1.376372275168 -0.151926636921 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 -2.401810084305 1.376372275168 -0.151926636921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.401810084305 1.376372275168 -0.151926636921 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.402719060894 -1.374791188335 0.151996127305 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 -2.402719060894 -1.374791188335 0.151996127305 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 -2.402719060894 -1.374791188335 0.151996127305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.402719060894 -1.374791188335 0.151996127305 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.229473829517 -2.681463616434 0.092129603415 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 -0.229473829517 -2.681463616434 0.092129603415 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 -0.229473829517 -2.681463616434 0.092129603415 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.229473829517 -2.681463616434 0.092129603415 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.763413192248 1.635764109104 2.379971899620 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 2.763413192248 1.635764109104 2.379971899620 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.783004258290 2.391617183537 -0.717368600677 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 3.783004258290 2.391617183537 -0.717368600677 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.762304162823 -1.637404074092 -2.379900519510 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 2.762304162823 -1.637404074092 -2.379900519510 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.781466815845 -2.394197402312 0.717319038314 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 3.781466815845 -2.394197402312 0.717319038314 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.223882089417 2.284580385559 -0.427809644787 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 -4.223882089417 2.284580385559 -0.427809644787 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.225382640118 -2.281827547478 0.427809215304 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 -4.225382640118 -2.281827547478 0.427809215304 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.167221626944 -4.723735745543 0.301093629463 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 -0.167221626944 -4.723735745543 0.301093629463 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.163981825322 4.723810229496 -0.301402084306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.163981825322 4.723810229496 -0.301402084306 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 218.3744179503 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417420628 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47832 -0.44086 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09755 0.13411 0.13700 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23696 0.26269 0.26642 0.34702 0.42525 Alpha virt. eigenvalues -- 0.48709 0.50165 0.52890 0.54721 0.58423 Alpha virt. eigenvalues -- 0.58821 0.60855 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65613 0.66085 0.71689 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85246 0.85692 0.86748 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93845 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04684 1.06102 1.07633 1.16827 1.23548 Alpha virt. eigenvalues -- 1.34780 1.36551 1.41142 1.49505 1.51541 Alpha virt. eigenvalues -- 1.58321 1.62077 1.72415 1.75278 1.85144 Alpha virt. eigenvalues -- 1.87242 1.87532 1.93258 1.96224 2.00911 Alpha virt. eigenvalues -- 2.04285 2.06398 2.16609 2.19667 2.21811 Alpha virt. eigenvalues -- 2.23964 2.33845 2.36176 2.39488 2.51282 Alpha virt. eigenvalues -- 2.54001 2.56760 2.61866 2.67865 2.69150 Alpha virt. eigenvalues -- 2.74927 2.96034 3.20048 4.09491 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36369 4.39080 4.62035 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.70348 -0.70055 -0.01267 -0.01913 0.00213 2 2S 0.03533 -0.03571 -0.00083 -0.00109 0.00006 3 2PX -0.00006 0.00004 0.00018 0.00015 0.00004 4 2PY -0.00004 -0.00005 -0.00005 0.00011 0.00001 5 2PZ -0.00003 -0.00003 0.00002 -0.00012 0.00002 6 3S -0.01083 0.01908 0.00198 0.00405 -0.00061 7 3PX 0.00093 -0.00150 -0.00124 -0.00180 0.00026 8 3PY 0.00118 0.00225 -0.00006 -0.00017 0.00000 9 3PZ 0.00015 0.00088 -0.00027 0.00069 -0.00013 10 4XX -0.00644 0.00620 -0.00007 -0.00009 0.00004 11 4YY -0.00664 0.00602 -0.00002 -0.00003 0.00002 12 4ZZ -0.00636 0.00612 0.00004 0.00013 -0.00004 13 4XY -0.00003 -0.00001 -0.00012 -0.00014 0.00004 14 4XZ 0.00002 -0.00006 0.00004 0.00003 -0.00002 15 4YZ -0.00009 -0.00002 0.00005 0.00003 -0.00002 16 2 C 1S 0.70037 0.70366 -0.01833 0.01383 0.00215 17 2S 0.03518 0.03586 -0.00114 0.00075 0.00006 18 2PX -0.00006 -0.00004 0.00022 -0.00008 0.00004 19 2PY 0.00004 -0.00005 0.00001 0.00012 -0.00001 20 2PZ 0.00003 -0.00003 0.00002 -0.00012 -0.00002 21 3S -0.01075 -0.01913 0.00322 -0.00316 -0.00063 22 3PX 0.00093 0.00150 -0.00177 0.00128 0.00027 23 3PY -0.00119 0.00224 0.00012 -0.00014 0.00001 24 3PZ -0.00016 0.00088 0.00002 0.00074 0.00013 25 4XX -0.00641 -0.00622 -0.00010 0.00006 0.00004 26 4YY -0.00662 -0.00605 -0.00003 0.00002 0.00002 27 4ZZ -0.00633 -0.00615 0.00008 -0.00011 -0.00004 28 4XY 0.00003 -0.00001 0.00016 -0.00010 -0.00004 29 4XZ -0.00002 -0.00006 -0.00005 0.00001 0.00002 30 4YZ -0.00009 0.00002 0.00005 -0.00001 -0.00002 31 3 C 1S 0.01563 0.01664 0.79907 -0.56724 -0.11831 32 2S 0.00050 0.00064 0.03975 -0.02830 -0.00636 33 2PX -0.00015 -0.00007 0.00012 -0.00011 0.00021 34 2PY 0.00014 0.00001 -0.00011 0.00010 0.00021 35 2PZ 0.00000 -0.00003 0.00002 -0.00004 -0.00002 36 3S 0.00312 0.00516 -0.01198 0.00949 0.00528 37 3PX 0.00192 0.00168 -0.00011 0.00005 -0.00118 38 3PY -0.00123 -0.00216 0.00191 -0.00175 -0.00156 39 3PZ 0.00025 0.00037 -0.00032 0.00016 0.00010 40 4XX -0.00044 -0.00041 -0.00738 0.00528 0.00090 41 4YY -0.00023 -0.00027 -0.00748 0.00530 0.00098 42 4ZZ -0.00033 -0.00025 -0.00770 0.00542 0.00101 43 4XY 0.00008 0.00011 0.00013 -0.00008 -0.00002 44 4XZ -0.00002 -0.00005 0.00001 -0.00003 -0.00001 45 4YZ 0.00004 -0.00004 -0.00001 0.00001 0.00000 46 4 C 1S 0.00049 0.00100 0.13347 -0.08299 0.69470 47 2S -0.00012 0.00018 0.00608 -0.00383 0.03453 48 2PX -0.00011 0.00000 -0.00028 0.00019 0.00010 49 2PY 0.00001 -0.00004 -0.00007 0.00018 0.00007 50 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 51 3S 0.00038 -0.00280 0.00284 -0.00307 -0.00827 52 3PX 0.00014 -0.00131 0.00196 -0.00207 -0.00131 53 3PY 0.00034 0.00148 0.00027 -0.00014 -0.00068 54 3PZ -0.00001 -0.00014 0.00021 -0.00013 -0.00010 55 4XX 0.00000 0.00005 -0.00146 0.00093 -0.00653 56 4YY 0.00002 0.00002 -0.00150 0.00093 -0.00682 57 4ZZ -0.00010 0.00005 -0.00145 0.00088 -0.00679 58 4XY 0.00004 0.00001 -0.00007 -0.00001 0.00007 59 4XZ 0.00001 0.00002 0.00000 -0.00001 0.00004 60 4YZ -0.00001 -0.00001 0.00001 -0.00001 0.00002 61 5 C 1S 0.00049 -0.00100 0.09821 0.12263 0.68925 62 2S -0.00012 -0.00018 0.00446 0.00564 0.03426 63 2PX -0.00011 0.00000 -0.00020 -0.00027 0.00010 64 2PY -0.00001 -0.00004 0.00001 0.00020 -0.00007 65 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 66 3S 0.00037 0.00280 0.00166 0.00383 -0.00813 67 3PX 0.00013 0.00131 0.00116 0.00261 -0.00128 68 3PY -0.00035 0.00147 -0.00021 -0.00023 0.00071 69 3PZ 0.00001 -0.00014 -0.00015 -0.00020 0.00010 70 4XX 0.00000 -0.00005 -0.00106 -0.00136 -0.00648 71 4YY 0.00002 -0.00002 -0.00111 -0.00137 -0.00677 72 4ZZ -0.00010 -0.00005 -0.00107 -0.00131 -0.00674 73 4XY -0.00004 0.00001 0.00007 0.00002 -0.00006 74 4XZ -0.00001 0.00002 0.00000 -0.00001 -0.00004 75 4YZ -0.00001 0.00001 0.00000 0.00001 0.00002 76 6 C 1S 0.01569 -0.01656 0.56481 0.80081 -0.11745 77 2S 0.00050 -0.00063 0.02806 0.03992 -0.00632 78 2PX -0.00015 0.00007 0.00007 0.00014 0.00021 79 2PY -0.00014 0.00001 0.00007 0.00013 -0.00021 80 2PZ 0.00000 -0.00003 -0.00001 -0.00004 0.00002 81 3S 0.00314 -0.00515 -0.00814 -0.01293 0.00522 82 3PX 0.00193 -0.00167 -0.00009 -0.00008 -0.00117 83 3PY 0.00124 -0.00216 -0.00122 -0.00229 0.00154 84 3PZ -0.00025 0.00037 0.00025 0.00025 -0.00010 85 4XX -0.00044 0.00041 -0.00520 -0.00744 0.00090 86 4YY -0.00023 0.00027 -0.00529 -0.00749 0.00098 87 4ZZ -0.00033 0.00025 -0.00546 -0.00767 0.00100 88 4XY -0.00008 0.00011 -0.00010 -0.00012 0.00002 89 4XZ 0.00002 -0.00005 0.00000 -0.00003 0.00001 90 4YZ 0.00004 0.00004 0.00000 -0.00002 0.00000 91 7 H 1S -0.00007 0.00025 -0.00022 0.00008 0.00001 92 2S 0.00204 0.00191 0.00025 -0.00048 -0.00008 93 8 H 1S -0.00006 0.00018 -0.00003 0.00010 0.00002 94 2S 0.00177 0.00206 0.00037 0.00017 0.00007 95 9 H 1S -0.00007 -0.00025 -0.00018 -0.00014 0.00001 96 2S 0.00205 -0.00190 0.00007 0.00054 -0.00008 97 10 H 1S -0.00006 -0.00018 0.00001 -0.00010 0.00002 98 2S 0.00178 -0.00206 0.00041 -0.00004 0.00007 99 11 H 1S -0.00003 -0.00007 -0.00006 0.00000 -0.00032 100 2S 0.00011 -0.00040 0.00061 -0.00042 0.00115 101 12 H 1S -0.00003 0.00007 -0.00006 -0.00002 -0.00031 102 2S 0.00011 0.00040 0.00043 0.00060 0.00115 103 13 H 1S -0.00008 0.00004 -0.00024 -0.00033 0.00003 104 2S 0.00035 -0.00029 0.00088 0.00114 0.00009 105 14 H 1S -0.00008 -0.00004 -0.00034 0.00024 0.00004 106 2S 0.00035 0.00029 0.00121 -0.00078 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S 0.00159 -0.08891 -0.10987 0.06577 -0.09969 2 2S 0.00028 0.16585 0.21273 -0.12681 0.20104 3 2PX 0.00004 -0.03811 0.02340 0.04475 0.01750 4 2PY 0.00000 0.01954 0.04025 0.06558 -0.09942 5 2PZ 0.00002 0.01077 0.00824 -0.00048 -0.02961 6 3S -0.00343 0.13042 0.18307 -0.11073 0.19907 7 3PX 0.00112 -0.00740 0.01058 0.00683 0.01096 8 3PY -0.00059 0.00399 0.00540 0.01481 -0.03773 9 3PZ -0.00049 -0.00117 0.00156 0.00202 -0.01321 10 4XX 0.00009 0.00180 -0.00538 -0.00606 -0.00042 11 4YY 0.00005 0.00131 0.00357 0.00673 -0.01030 12 4ZZ 0.00004 -0.00319 0.00003 0.00075 0.00399 13 4XY 0.00001 0.00046 -0.00178 -0.00407 -0.00253 14 4XZ 0.00002 -0.00094 0.00127 0.00098 0.00146 15 4YZ -0.00004 0.00087 0.00151 0.00242 -0.00407 16 2 C 1S -0.00158 -0.08891 -0.11085 -0.06411 0.09968 17 2S -0.00028 0.16585 0.21461 0.12360 -0.20103 18 2PX -0.00004 -0.03813 0.02270 -0.04506 -0.01756 19 2PY 0.00000 -0.01951 -0.03928 0.06621 -0.09943 20 2PZ 0.00002 -0.01078 -0.00825 -0.00036 -0.02960 21 3S 0.00343 0.13042 0.18472 0.10796 -0.19906 22 3PX -0.00111 -0.00740 0.01047 -0.00698 -0.01098 23 3PY -0.00059 -0.00398 -0.00518 0.01490 -0.03773 24 3PZ -0.00049 0.00117 -0.00154 0.00204 -0.01321 25 4XX -0.00009 0.00180 -0.00528 0.00613 0.00042 26 4YY -0.00005 0.00131 0.00347 -0.00678 0.01030 27 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00399 28 4XY 0.00001 -0.00046 0.00172 -0.00410 -0.00252 29 4XZ 0.00002 0.00094 -0.00126 0.00100 0.00146 30 4YZ 0.00004 0.00087 0.00148 -0.00244 0.00407 31 3 C 1S 0.10423 -0.09345 0.01277 -0.12713 -0.01629 32 2S 0.00566 0.17796 -0.02482 0.24771 0.03183 33 2PX -0.00014 -0.00903 0.11118 -0.01633 -0.17695 34 2PY -0.00015 -0.05392 0.01209 -0.01938 -0.00987 35 2PZ -0.00001 0.00479 0.00840 0.00440 -0.02483 36 3S -0.00855 0.11453 -0.02242 0.19649 0.04511 37 3PX 0.00106 0.00190 0.01989 0.00145 -0.04359 38 3PY 0.00327 -0.00372 0.00463 0.00220 -0.00771 39 3PZ -0.00016 0.00039 0.00141 0.00039 -0.00630 40 4XX -0.00067 0.00322 0.00220 0.00279 -0.00228 41 4YY -0.00077 0.00207 -0.00010 0.00072 0.00002 42 4ZZ -0.00088 -0.00996 0.00157 -0.01211 -0.00186 43 4XY 0.00005 0.00092 -0.00962 0.00160 0.00825 44 4XZ 0.00003 0.00143 0.00123 0.00183 -0.00177 45 4YZ -0.00001 -0.00130 -0.00063 -0.00177 0.00138 46 4 C 1S -0.69162 -0.09458 0.10612 -0.07192 -0.08167 47 2S -0.03494 0.18048 -0.20732 0.14280 0.16627 48 2PX -0.00019 0.05320 0.00196 0.06321 0.01279 49 2PY 0.00030 -0.02131 0.04109 0.08220 0.10009 50 2PZ -0.00003 0.00606 -0.00474 -0.00069 -0.01325 51 3S 0.01773 0.11777 -0.15033 0.09371 0.12216 52 3PX 0.00407 0.00427 0.01010 -0.01024 -0.02882 53 3PY -0.00311 -0.00420 0.00784 0.01908 0.02990 54 3PZ 0.00057 0.00032 -0.00007 -0.00161 -0.00663 55 4XX 0.00620 0.00286 0.00112 0.00650 0.00382 56 4YY 0.00604 0.00287 -0.00522 -0.00712 -0.00766 57 4ZZ 0.00648 -0.01027 0.01050 -0.00647 -0.00662 58 4XY -0.00016 0.00053 0.00094 0.00510 -0.00014 59 4XZ 0.00000 0.00116 -0.00115 0.00108 0.00079 60 4YZ 0.00006 -0.00143 0.00213 0.00022 0.00007 61 5 C 1S 0.69707 -0.09459 0.10719 0.07032 0.08167 62 2S 0.03522 0.18048 -0.20944 -0.13967 -0.16626 63 2PX 0.00019 0.05321 0.00099 -0.06318 -0.01274 64 2PY 0.00029 0.02128 -0.03985 0.08286 0.10012 65 2PZ -0.00003 -0.00607 0.00473 -0.00075 -0.01324 66 3S -0.01779 0.11777 -0.15172 -0.09144 -0.12215 67 3PX -0.00408 0.00427 0.01025 0.01010 0.02884 68 3PY -0.00310 0.00420 -0.00756 0.01919 0.02989 69 3PZ 0.00057 -0.00032 0.00005 -0.00161 -0.00662 70 4XX -0.00625 0.00285 0.00103 -0.00651 -0.00382 71 4YY -0.00610 0.00287 -0.00512 0.00719 0.00766 72 4ZZ -0.00653 -0.01027 0.01059 0.00631 0.00662 73 4XY -0.00016 -0.00053 -0.00086 0.00513 -0.00013 74 4XZ 0.00000 -0.00116 0.00117 0.00107 0.00079 75 4YZ -0.00006 -0.00143 0.00213 -0.00025 -0.00007 76 6 C 1S -0.10511 -0.09345 0.01468 0.12693 0.01630 77 2S -0.00571 0.17796 -0.02854 -0.24731 -0.03186 78 2PX 0.00014 -0.00900 0.11141 0.01465 0.17694 79 2PY -0.00015 0.05393 -0.01245 -0.01920 -0.00997 80 2PZ -0.00001 -0.00479 -0.00834 0.00452 -0.02483 81 3S 0.00859 0.11453 -0.02536 -0.19613 -0.04513 82 3PX -0.00107 0.00190 0.01986 -0.00175 0.04358 83 3PY 0.00328 0.00372 -0.00461 0.00227 -0.00773 84 3PZ -0.00016 -0.00039 -0.00141 0.00041 -0.00630 85 4XX 0.00068 0.00322 0.00217 -0.00282 0.00229 86 4YY 0.00078 0.00207 -0.00013 -0.00072 -0.00003 87 4ZZ 0.00089 -0.00996 0.00175 0.01208 0.00186 88 4XY 0.00005 -0.00092 0.00964 0.00146 0.00825 89 4XZ 0.00003 -0.00143 -0.00121 0.00185 -0.00177 90 4YZ 0.00001 -0.00130 -0.00060 0.00177 -0.00138 91 7 H 1S -0.00010 0.04225 0.06681 0.03839 -0.09244 92 2S 0.00014 0.00201 0.01526 0.00580 -0.03349 93 8 H 1S -0.00008 0.03979 0.07085 0.04003 -0.09369 94 2S -0.00012 0.00520 0.01525 0.00862 -0.03607 95 9 H 1S 0.00010 0.04226 0.06623 -0.03939 0.09245 96 2S -0.00014 0.00201 0.01517 -0.00603 0.03349 97 10 H 1S 0.00008 0.03979 0.07024 -0.04109 0.09370 98 2S 0.00012 0.00520 0.01512 -0.00885 0.03607 99 11 H 1S 0.00030 0.03718 -0.06348 0.03982 0.07810 100 2S -0.00037 0.00395 -0.01382 0.00188 0.02240 101 12 H 1S -0.00031 0.03718 -0.06407 -0.03887 -0.07809 102 2S 0.00038 0.00395 -0.01385 -0.00168 -0.02240 103 13 H 1S 0.00007 0.03730 -0.00439 -0.07610 -0.00677 104 2S 0.00029 0.00380 -0.00154 -0.01650 -0.00275 105 14 H 1S -0.00007 0.03730 -0.00324 0.07616 0.00676 106 2S -0.00029 0.00380 -0.00129 0.01652 0.00274 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50003 -0.47832 -0.44086 -0.41872 1 1 C 1S 0.04042 0.00302 0.04344 -0.02258 -0.00069 2 2S -0.08260 -0.00619 -0.08762 0.04652 0.00315 3 2PX -0.10330 -0.12506 -0.07743 0.09890 -0.19091 4 2PY -0.08683 0.08663 -0.00637 -0.07726 -0.14975 5 2PZ 0.00358 0.00631 0.16411 0.23609 -0.02645 6 3S -0.07789 -0.01169 -0.11525 0.06513 0.01010 7 3PX -0.04005 -0.05299 -0.03578 0.03745 -0.07961 8 3PY -0.02382 0.04008 -0.00484 -0.04028 -0.07386 9 3PZ 0.00004 -0.00428 0.06907 0.10591 -0.00648 10 4XX 0.00747 0.00258 0.00410 0.00346 0.00128 11 4YY -0.00147 -0.00202 0.00765 -0.00314 -0.00132 12 4ZZ -0.00304 -0.00466 -0.00845 -0.00310 -0.00161 13 4XY 0.00580 -0.00249 0.00754 -0.01000 0.00378 14 4XZ -0.00290 -0.00366 0.00087 0.00736 -0.00350 15 4YZ -0.00229 0.00311 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0.38122 0.92276 -0.91630 53 3PY -0.31151 -0.23155 0.46169 1.51616 0.72057 54 3PZ 0.16348 -0.06151 0.01670 -0.13958 -0.13614 55 4XX 0.48056 -0.20628 0.52552 0.62905 0.36338 56 4YY -0.13560 -0.13629 -0.29279 -0.50973 -0.49375 57 4ZZ -0.39245 0.27626 -0.15106 -0.06867 0.33069 58 4XY 0.16936 -0.45930 0.09772 0.50779 -0.63147 59 4XZ 0.11261 -0.08331 0.08957 -0.01947 0.07732 60 4YZ 0.01773 -0.14820 -0.00407 0.07894 0.07707 61 5 C 1S 0.05510 0.02914 -0.02168 -0.00170 -0.06892 62 2S 0.25914 -0.14804 0.12179 -0.12395 0.12089 63 2PX -0.12392 -0.40739 0.20012 -0.30910 0.09490 64 2PY 0.12483 0.32710 0.02915 0.35813 0.04424 65 2PZ 0.01397 0.00154 -0.02691 -0.01020 -0.01968 66 3S -2.80812 -1.17247 0.94709 -0.19941 2.16181 67 3PX -1.68214 -0.58060 0.38091 -0.92180 0.91678 68 3PY -0.31028 0.23192 -0.46208 1.51682 0.71998 69 3PZ 0.16355 0.06147 -0.01672 -0.13949 -0.13613 70 4XX -0.48046 -0.20539 0.52543 -0.62849 -0.36411 71 4YY 0.13528 -0.13698 -0.29272 0.50914 0.49449 72 4ZZ 0.39264 0.27601 -0.15106 0.06868 -0.33069 73 4XY 0.17015 0.45917 -0.09840 0.50870 -0.63084 74 4XZ 0.11269 0.08322 -0.08959 -0.01946 0.07723 75 4YZ -0.01796 -0.14827 -0.00400 -0.07895 -0.07707 76 6 C 1S -0.05987 -0.05416 -0.01268 -0.00388 0.04818 77 2S -0.07979 0.15244 -0.01969 0.19185 -0.07415 78 2PX -0.15947 -0.29330 0.30354 -0.41222 0.17710 79 2PY 0.20641 0.20720 -0.06065 0.18946 -0.08337 80 2PZ -0.00643 -0.00994 -0.01990 0.01454 -0.00179 81 3S 3.00532 1.35236 -0.16020 0.73256 -1.78525 82 3PX -0.05452 -0.58106 1.00614 -1.43759 -0.17018 83 3PY 1.22309 0.56777 -0.00294 0.05700 -0.85187 84 3PZ -0.16885 -0.05262 -0.07939 0.22487 0.09913 85 4XX 0.21589 0.68270 0.29661 0.13819 -0.62314 86 4YY 0.23365 -0.34907 -0.40808 0.04601 0.50566 87 4ZZ -0.39489 -0.41657 -0.00535 -0.09939 0.22906 88 4XY -0.03773 -0.42131 0.68169 -0.68660 -0.05395 89 4XZ 0.00400 0.05525 -0.10089 0.02791 0.13907 90 4YZ -0.10751 0.00879 0.01541 0.08049 -0.01794 91 7 H 1S -0.07830 -0.01098 -0.00520 0.03292 0.01152 92 2S 0.03993 0.05791 -0.00894 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0.02087 -0.03425 -0.06111 5 2PZ 0.00103 0.02264 0.00841 0.00718 -0.01440 6 3S 0.37533 0.49191 1.04281 -1.31474 1.70484 7 3PX 0.07363 0.07375 0.01538 0.23964 -0.01036 8 3PY -0.07789 0.08835 -0.10007 0.06722 0.11132 9 3PZ 0.06349 -0.06815 -0.02994 0.05083 0.00408 10 4XX -0.37996 -0.24262 -0.98998 0.92789 -0.91076 11 4YY -0.36686 -0.38624 -0.88851 0.76181 -1.08014 12 4ZZ -0.42408 -0.39127 -1.04247 0.77941 -0.93643 13 4XY 0.04471 0.08144 0.02230 0.11033 -0.00129 14 4XZ -0.01352 -0.02400 -0.01687 -0.03962 -0.00471 15 4YZ 0.00639 -0.02836 0.02394 -0.06211 -0.05240 16 2 C 1S -0.10925 0.10151 -0.26807 0.21115 0.25154 17 2S 0.65528 -0.47829 1.46621 -1.14509 -1.35257 18 2PX -0.04870 0.05336 0.01448 -0.09646 -0.02201 19 2PY -0.00694 -0.06343 -0.02079 0.03430 -0.06110 20 2PZ -0.00102 0.02262 -0.00843 -0.00720 -0.01441 21 3S 0.37539 -0.49025 1.04369 -1.31514 -1.70450 22 3PX 0.07368 -0.07370 0.01551 0.23957 0.01034 23 3PY 0.07782 0.08852 0.09989 -0.06741 0.11130 24 3PZ -0.06352 -0.06803 0.02999 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-0.01271 45 4YZ -0.00425 -0.00613 -0.02703 0.01575 -0.00510 46 4 C 1S -0.26883 0.14353 0.19135 0.08643 -0.24384 47 2S 1.78581 -0.95147 -1.03553 -0.44262 1.42773 48 2PX 0.01786 -0.10149 0.15725 0.15349 -0.11874 49 2PY -0.03940 -0.14683 0.06961 0.10591 0.06542 50 2PZ 0.00564 0.00247 0.00427 0.00536 -0.02452 51 3S 0.60021 -0.35740 -0.90257 -0.74301 1.74808 52 3PX -0.03713 0.03797 -0.24605 -0.23479 0.34943 53 3PY 0.01699 0.14279 -0.04493 -0.03073 -0.16202 54 3PZ -0.00815 0.00066 -0.03338 -0.02562 0.04594 55 4XX -1.07691 0.45140 0.82000 0.45124 -1.00455 56 4YY -0.95424 0.63244 0.64935 0.35810 -1.15944 57 4ZZ -1.03949 0.56925 0.73366 0.30029 -0.90419 58 4XY 0.00674 -0.05370 0.07806 0.12354 -0.10728 59 4XZ -0.00892 0.00126 0.00381 0.01385 0.00876 60 4YZ -0.01473 -0.01803 0.01870 0.00940 0.02275 61 5 C 1S -0.26883 -0.14323 0.19158 0.08650 0.24382 62 2S 1.78578 0.94986 -1.03701 -0.44298 -1.42760 63 2PX 0.01789 0.10165 0.15706 0.15345 0.11874 64 2PY 0.03939 -0.14702 -0.06948 -0.10599 0.06536 65 2PZ -0.00564 0.00247 -0.00429 -0.00538 -0.02452 66 3S 0.60016 0.35602 -0.90331 -0.74353 -1.74783 67 3PX -0.03716 -0.03824 -0.24604 -0.23489 -0.34944 68 3PY -0.01698 0.14289 0.04481 0.03085 -0.16179 69 3PZ 0.00814 0.00069 0.03341 0.02565 0.04596 70 4XX -1.07690 -0.45018 0.82063 0.45135 1.00430 71 4YY -0.95421 -0.63137 0.65045 0.35855 1.15946 72 4ZZ -1.03946 -0.56811 0.73457 0.30053 0.90410 73 4XY -0.00664 -0.05396 -0.07811 -0.12363 -0.10714 74 4XZ 0.00891 0.00126 -0.00380 -0.01385 0.00875 75 4YZ -0.01474 0.01806 0.01868 0.00941 -0.02276 76 6 C 1S -0.16090 -0.29565 -0.13820 -0.26720 -0.05305 77 2S 1.13921 1.82693 0.77950 1.55320 0.20436 78 2PX -0.08431 -0.01628 0.17217 0.03284 0.17189 79 2PY 0.06928 -0.04820 -0.06426 -0.14180 -0.07197 80 2PZ -0.00121 0.00951 -0.00282 0.01211 -0.01318 81 3S 0.21853 0.92652 0.64558 1.75731 0.49640 82 3PX -0.00100 -0.00724 -0.23896 0.07676 -0.29165 83 3PY -0.06478 0.08816 0.13451 0.38669 0.17292 84 3PZ -0.01153 -0.00377 -0.01989 -0.05653 0.02451 85 4XX 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0.00000 -0.00001 -0.00091 106 2S -0.00005 0.00000 -0.00015 -0.00102 -0.00563 101 102 103 104 105 101 12 H 1S 0.21754 102 2S 0.11603 0.16617 103 13 H 1S -0.00001 -0.00091 0.21683 104 2S -0.00102 -0.00563 0.11416 0.15950 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21683 106 2S 0.00000 -0.00016 0.00000 0.00001 0.11416 106 106 2S 0.15951 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.67957 3 2PX 0.70645 4 2PY 0.69337 5 2PZ 0.70842 6 3S 0.59896 7 3PX 0.30009 8 3PY 0.25675 9 3PZ 0.33748 10 4XX 0.00061 11 4YY -0.00258 12 4ZZ 0.00641 13 4XY 0.00980 14 4XZ 0.00713 15 4YZ 0.00530 16 2 C 1S 1.99209 17 2S 0.67957 18 2PX 0.70646 19 2PY 0.69337 20 2PZ 0.70841 21 3S 0.59895 22 3PX 0.30011 23 3PY 0.25671 24 3PZ 0.33749 25 4XX 0.00061 26 4YY -0.00258 27 4ZZ 0.00641 28 4XY 0.00980 29 4XZ 0.00713 30 4YZ 0.00530 31 3 C 1S 1.99186 32 2S 0.70819 33 2PX 0.74661 34 2PY 0.73948 35 2PZ 0.56640 36 3S 0.52844 37 3PX 0.17776 38 3PY 0.23345 39 3PZ 0.41767 40 4XX 0.00061 41 4YY 0.01391 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00670 45 4YZ 0.00182 46 4 C 1S 1.99184 47 2S 0.70837 48 2PX 0.76080 49 2PY 0.73432 50 2PZ 0.57778 51 3S 0.50172 52 3PX 0.19966 53 3PY 0.19939 54 3PZ 0.43310 55 4XX 0.01116 56 4YY 0.00135 57 4ZZ -0.02373 58 4XY 0.01178 59 4XZ 0.00374 60 4YZ 0.00530 61 5 C 1S 1.99184 62 2S 0.70837 63 2PX 0.76078 64 2PY 0.73435 65 2PZ 0.57778 66 3S 0.50171 67 3PX 0.19971 68 3PY 0.19934 69 3PZ 0.43310 70 4XX 0.01117 71 4YY 0.00135 72 4ZZ -0.02373 73 4XY 0.01177 74 4XZ 0.00373 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74657 79 2PY 0.73952 80 2PZ 0.56640 81 3S 0.52844 82 3PX 0.17774 83 3PY 0.23345 84 3PZ 0.41767 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02388 88 4XY 0.00955 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.52383 92 2S 0.32857 93 8 H 1S 0.52698 94 2S 0.33315 95 9 H 1S 0.52383 96 2S 0.32856 97 10 H 1S 0.52697 98 2S 0.33316 99 11 H 1S 0.53372 100 2S 0.34368 101 12 H 1S 0.53372 102 2S 0.34368 103 13 H 1S 0.53325 104 2S 0.34186 105 14 H 1S 0.53325 106 2S 0.34186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040186 0.362512 -0.028675 -0.028927 -0.030639 0.372522 2 C 0.362512 5.040177 0.372521 -0.030641 -0.028924 -0.028675 3 C -0.028675 0.372521 4.922820 0.670242 -0.031664 -0.037666 4 C -0.028927 -0.030641 0.670242 4.825987 0.429166 -0.031666 5 C -0.030639 -0.028924 -0.031664 0.429166 4.825975 0.670254 6 C 0.372522 -0.028675 -0.037666 -0.031666 0.670254 4.922798 7 H -0.035407 0.360146 -0.041574 -0.006251 0.003189 0.001170 8 H -0.032531 0.365530 -0.030327 0.002298 0.000788 0.003500 9 H 0.360143 -0.035410 0.001170 0.003190 -0.006251 -0.041573 10 H 0.365527 -0.032528 0.003500 0.000788 0.002298 -0.030324 11 H -0.000089 0.006349 -0.049846 0.361993 -0.049162 0.006189 12 H 0.006349 -0.000089 0.006189 -0.049162 0.361993 -0.049847 13 H -0.055434 0.004289 0.000227 0.005227 -0.035669 0.361651 14 H 0.004289 -0.055436 0.361651 -0.035667 0.005227 0.000227 7 8 9 10 11 12 1 C -0.035407 -0.032531 0.360143 0.365527 -0.000089 0.006349 2 C 0.360146 0.365530 -0.035410 -0.032528 0.006349 -0.000089 3 C -0.041574 -0.030327 0.001170 0.003500 -0.049846 0.006189 4 C -0.006251 0.002298 0.003190 0.000788 0.361993 -0.049162 5 C 0.003189 0.000788 -0.006251 0.002298 -0.049162 0.361993 6 C 0.001170 0.003500 -0.041573 -0.030324 0.006189 -0.049847 7 H 0.609693 -0.037872 0.006398 -0.009103 -0.000180 0.000013 8 H -0.037872 0.600977 -0.009106 0.001299 -0.000145 0.000009 9 H 0.006398 -0.009106 0.609698 -0.037873 0.000013 -0.000180 10 H -0.009103 0.001299 -0.037873 0.600973 0.000009 -0.000145 11 H -0.000180 -0.000145 0.000013 0.000009 0.615754 -0.005758 12 H 0.000013 0.000009 -0.000180 -0.000145 -0.005758 0.615759 13 H -0.000053 -0.000150 0.002232 -0.004139 -0.000167 -0.007567 14 H 0.002231 -0.004140 -0.000053 -0.000150 -0.007566 -0.000167 13 14 1 C -0.055434 0.004289 2 C 0.004289 -0.055436 3 C 0.000227 0.361651 4 C 0.005227 -0.035667 5 C -0.035669 0.005227 6 C 0.361651 0.000227 7 H -0.000053 0.002231 8 H -0.000150 -0.004140 9 H 0.002232 -0.000053 10 H -0.004139 -0.000150 11 H -0.000167 -0.007566 12 H -0.007567 -0.000167 13 H 0.604646 0.000012 14 H 0.000012 0.604647 Mulliken charges: 1 1 C -0.299827 2 C -0.299822 3 C -0.118569 4 C -0.116579 5 C -0.116580 6 C -0.118561 7 H 0.147600 8 H 0.139869 9 H 0.147603 10 H 0.139867 11 H 0.122605 12 H 0.122604 13 H 0.124895 14 H 0.124895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012357 2 C -0.012353 3 C 0.006326 4 C 0.006026 5 C 0.006024 6 C 0.006334 Electronic spatial extent (au): = 510.8975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= -0.0002 Z= -0.0001 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1728 YY= -34.7567 ZZ= -38.5360 XY= -0.0001 XZ= -0.0002 YZ= -0.4009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6490 YY= 1.0652 ZZ= -2.7141 XY= -0.0001 XZ= -0.0002 YZ= -0.4009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6530 YYY= -0.0013 ZZZ= 0.0000 XYY= 0.6963 XXY= 0.0019 XXZ= 0.0001 XZZ= 2.9724 YZZ= -0.0008 YYZ= -0.0008 XYZ= 0.4087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9615 YYYY= -298.6340 ZZZZ= -58.1528 XXXY= -0.0023 XXXZ= -0.0030 YYYX= 0.0037 YYYZ= -3.7681 ZZZX= 0.0005 ZZZY= 1.5734 XXYY= -104.0351 XXZZ= -65.0891 YYZZ= -66.6057 XXYZ= -2.9585 YYXZ= 0.0009 ZZXY= -0.0007 N-N= 2.183744179503D+02 E-N=-9.765335075409D+02 KE= 2.310712355304D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186316 15.882195 2 O -10.186116 15.887970 3 O -10.180665 15.878416 4 O -10.180661 15.878948 5 O -10.178187 15.878755 6 O -10.177866 15.886297 7 O -0.830327 1.424499 8 O -0.735722 1.479404 9 O -0.735373 1.570445 10 O -0.612211 1.435765 11 O -0.584461 1.399980 12 O -0.500035 0.935356 13 O -0.478322 1.209585 14 O -0.440859 1.000927 15 O -0.418724 1.378073 16 O -0.408696 1.207524 17 O -0.383873 1.203020 18 O -0.363569 1.065256 19 O -0.329078 1.375286 20 O -0.311841 1.341026 21 O -0.300704 1.026238 22 O -0.203250 1.190654 23 V -0.017216 1.267646 24 V 0.088379 1.113483 25 V 0.097554 1.113912 26 V 0.134112 0.915260 27 V 0.137005 1.050496 28 V 0.149960 1.000508 29 V 0.168558 1.266056 30 V 0.174845 1.226525 31 V 0.194428 1.177220 32 V 0.216023 1.086241 33 V 0.236956 1.438304 34 V 0.262688 1.660750 35 V 0.266423 1.448071 36 V 0.347024 1.431915 37 V 0.425253 1.886744 38 V 0.487089 1.512804 39 V 0.501647 1.713319 40 V 0.528900 1.953614 41 V 0.547214 1.769011 42 V 0.584231 2.162184 43 V 0.588213 1.974632 44 V 0.608551 2.151736 45 V 0.610812 2.059707 46 V 0.637011 2.108570 47 V 0.648293 2.477957 48 V 0.656125 2.009277 49 V 0.660846 2.312531 50 V 0.716889 2.239151 51 V 0.732896 2.198549 52 V 0.767232 2.558051 53 V 0.832925 2.604741 54 V 0.852459 2.738866 55 V 0.856920 2.494105 56 V 0.867477 2.719474 57 V 0.876752 2.633516 58 V 0.907078 2.702554 59 V 0.910160 2.464692 60 V 0.938454 2.609109 61 V 0.944771 2.675882 62 V 0.968013 2.497573 63 V 1.046843 2.081445 64 V 1.061017 2.260997 65 V 1.076333 2.200234 66 V 1.168266 2.278629 67 V 1.235478 2.286449 68 V 1.347796 2.475578 69 V 1.365508 2.406426 70 V 1.411425 2.460069 71 V 1.495046 2.629094 72 V 1.515411 2.709078 73 V 1.583208 2.714433 74 V 1.620766 2.787004 75 V 1.724146 3.066711 76 V 1.752784 2.803074 77 V 1.851437 3.071392 78 V 1.872417 3.152916 79 V 1.875317 3.142529 80 V 1.932580 3.326712 81 V 1.962243 3.505149 82 V 2.009113 3.468324 83 V 2.042853 3.295287 84 V 2.063977 3.407153 85 V 2.166088 3.491651 86 V 2.196672 3.570108 87 V 2.218110 3.541115 88 V 2.239636 3.489024 89 V 2.338449 3.662017 90 V 2.361755 3.714558 91 V 2.394880 3.749342 92 V 2.512818 3.905887 93 V 2.540007 4.147590 94 V 2.567597 3.887487 95 V 2.618660 4.105466 96 V 2.678654 4.283525 97 V 2.691503 4.611967 98 V 2.749272 4.433991 99 V 2.960339 4.843822 100 V 3.200477 4.950082 101 V 4.094914 10.158859 102 V 4.165711 10.207403 103 V 4.171300 10.224784 104 V 4.363689 10.191237 105 V 4.390798 10.253004 106 V 4.620347 10.358595 Total kinetic energy from orbitals= 2.310712355304D+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 0.008388577 0.000080119 0.004643538 2 6 0.008391021 -0.000064455 -0.004651877 3 6 -0.001491323 -0.004600485 0.003887101 4 6 0.001098188 0.000067743 0.001530040 5 6 0.001082874 -0.000074558 -0.001527636 6 6 -0.001470076 0.004596549 -0.003890259 7 1 -0.000445722 0.000079353 0.005058161 8 1 -0.004439754 0.002293329 -0.004573976 9 1 -0.000443265 -0.000074217 -0.005047018 10 1 -0.004448017 -0.002303447 0.004574534 11 1 0.001294393 -0.003303320 -0.000440393 12 1 0.001290103 0.003302546 0.000440393 13 1 -0.004401996 0.001350239 0.000324692 14 1 -0.004405003 -0.001349397 -0.000327299 ------------------------------------------------------------------- Cartesian Forces: Max 0.008391021 RMS 0.003378974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006620282 RMS 0.002402123 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21198 0.21999 0.27767 0.31022 0.31651 Eigenvalues --- 0.32382 0.32384 0.32888 0.32890 0.35140 Eigenvalues --- 0.35140 0.35177 0.35177 0.35487 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.16928853D-03 EMin= 5.33594520D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480942 RMS(Int)= 0.00052465 Iteration 2 RMS(Cart)= 0.00054482 RMS(Int)= 0.00025747 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91134 0.00333 0.00000 0.01028 0.01009 2.92143 R2 2.83804 0.00593 0.00000 0.01760 0.01760 2.85564 R3 2.10146 -0.00499 0.00000 -0.01530 -0.01530 2.08616 R4 2.09248 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R5 2.83800 0.00595 0.00000 0.01764 0.01764 2.85564 R6 2.10150 -0.00500 0.00000 -0.01534 -0.01534 2.08616 R7 2.09245 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R8 2.53656 -0.00179 0.00000 -0.00275 -0.00268 2.53388 R9 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R10 2.76790 0.00395 0.00000 0.01207 0.01215 2.78005 R11 2.05448 0.00025 0.00000 0.00072 0.00072 2.05520 R12 2.53653 -0.00177 0.00000 -0.00272 -0.00265 2.53388 R13 2.05448 0.00025 0.00000 0.00072 0.00072 2.05520 R14 2.05388 0.00118 0.00000 0.00332 0.00332 2.05720 A1 1.97864 0.00001 0.00000 -0.00631 -0.00683 1.97181 A2 1.91219 0.00015 0.00000 0.00598 0.00597 1.91815 A3 1.90968 0.00067 0.00000 0.00586 0.00616 1.91584 A4 1.88453 0.00056 0.00000 0.00738 0.00773 1.89226 A5 1.92577 -0.00070 0.00000 -0.00311 -0.00310 1.92267 A6 1.84833 -0.00073 0.00000 -0.01002 -0.01009 1.83824 A7 1.97861 0.00002 0.00000 -0.00628 -0.00681 1.97180 A8 1.91226 0.00014 0.00000 0.00591 0.00589 1.91816 A9 1.90962 0.00067 0.00000 0.00591 0.00621 1.91583 A10 1.88455 0.00056 0.00000 0.00736 0.00771 1.89225 A11 1.92575 -0.00070 0.00000 -0.00307 -0.00306 1.92269 A12 1.84835 -0.00073 0.00000 -0.01004 -0.01012 1.83824 A13 2.12768 -0.00197 0.00000 -0.01437 -0.01466 2.11303 A14 2.01880 0.00546 0.00000 0.03440 0.03417 2.05296 A15 2.13626 -0.00352 0.00000 -0.02113 -0.02128 2.11499 A16 2.10499 0.00167 0.00000 0.00535 0.00523 2.11022 A17 2.13632 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A18 2.04187 0.00276 0.00000 0.01953 0.01939 2.06126 A19 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A20 2.04188 0.00276 0.00000 0.01952 0.01938 2.06126 A21 2.13630 -0.00443 0.00000 -0.02480 -0.02493 2.11137 A22 2.12767 -0.00197 0.00000 -0.01437 -0.01465 2.11302 A23 2.01882 0.00546 0.00000 0.03438 0.03414 2.05296 A24 2.13625 -0.00351 0.00000 -0.02111 -0.02126 2.11499 D1 -0.56978 -0.00121 0.00000 -0.06009 -0.06037 -0.63014 D2 1.53660 -0.00039 0.00000 -0.05067 -0.05089 1.48571 D3 -2.72734 -0.00081 0.00000 -0.05608 -0.05621 -2.78355 D4 1.53654 -0.00039 0.00000 -0.05060 -0.05082 1.48572 D5 -2.64027 0.00044 0.00000 -0.04119 -0.04134 -2.68161 D6 -0.62102 0.00002 0.00000 -0.04660 -0.04666 -0.66768 D7 -2.72744 -0.00081 0.00000 -0.05598 -0.05610 -2.78354 D8 -0.62106 0.00002 0.00000 -0.04656 -0.04662 -0.66768 D9 1.39819 -0.00040 0.00000 -0.05197 -0.05194 1.34625 D10 0.40857 0.00058 0.00000 0.03992 0.03986 0.44843 D11 -2.76420 -0.00019 0.00000 0.00087 0.00046 -2.76374 D12 -1.71331 -0.00001 0.00000 0.03121 0.03128 -1.68203 D13 1.39711 -0.00078 0.00000 -0.00785 -0.00812 1.38898 D14 2.55739 0.00093 0.00000 0.04066 0.04064 2.59804 D15 -0.61537 0.00016 0.00000 0.00161 0.00124 -0.61413 D16 0.40869 0.00058 0.00000 0.03980 0.03974 0.44842 D17 -2.76408 -0.00019 0.00000 0.00076 0.00035 -2.76373 D18 -1.71328 -0.00001 0.00000 0.03117 0.03125 -1.68203 D19 1.39714 -0.00078 0.00000 -0.00786 -0.00814 1.38900 D20 2.55740 0.00093 0.00000 0.04065 0.04063 2.59803 D21 -0.61536 0.00016 0.00000 0.00161 0.00125 -0.61412 D22 -0.02728 0.00014 0.00000 0.00086 0.00099 -0.02630 D23 3.11694 -0.00058 0.00000 -0.03040 -0.02979 3.08714 D24 -3.13560 0.00080 0.00000 0.04154 0.04078 -3.09482 D25 0.00862 0.00008 0.00000 0.01027 0.01000 0.01862 D26 -0.18608 -0.00064 0.00000 -0.02394 -0.02420 -0.21028 D27 2.95313 0.00002 0.00000 0.00552 0.00555 2.95868 D28 2.95302 0.00003 0.00000 0.00562 0.00565 2.95867 D29 -0.19095 0.00069 0.00000 0.03508 0.03540 -0.15555 D30 -0.02715 0.00013 0.00000 0.00073 0.00085 -0.02630 D31 -3.13547 0.00079 0.00000 0.04142 0.04067 -3.09480 D32 3.11695 -0.00058 0.00000 -0.03043 -0.02982 3.08713 D33 0.00864 0.00008 0.00000 0.01027 0.01000 0.01863 Item Value Threshold Converged? Maximum Force 0.006620 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089543 0.001800 NO RMS Displacement 0.024944 0.001200 NO Predicted change in Energy=-1.135509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299957 -0.093607 0.011460 2 6 0 -0.299452 -1.589000 -0.380678 3 6 0 -1.621998 -2.269374 -0.113272 4 6 0 -2.766348 -1.571056 -0.085975 5 6 0 -2.766837 -0.113206 -0.283245 6 6 0 -1.622955 0.585883 -0.255950 7 1 0 -0.062783 -1.696068 -1.453629 8 1 0 0.507681 -2.110746 0.147614 9 1 0 -0.063357 0.013618 1.084412 10 1 0 0.506820 0.428687 -0.516833 11 1 0 -3.722638 -2.069035 0.056587 12 1 0 -3.723460 0.384135 -0.425799 13 1 0 -1.622211 1.669686 -0.358280 14 1 0 -1.620529 -3.353176 -0.010926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545953 0.000000 3 C 2.548982 1.511139 0.000000 4 C 2.876705 2.484501 1.340870 0.000000 5 C 2.484498 2.876708 2.447164 1.471136 0.000000 6 C 1.511138 2.548986 2.858820 2.447167 1.340871 7 H 2.184175 1.103948 2.134570 3.032387 3.344721 8 H 2.177077 1.096711 2.151454 3.326424 3.859828 9 H 1.103948 2.184173 3.012616 3.344721 3.032387 10 H 1.096711 2.177079 3.460385 3.859824 3.326415 11 H 3.952100 3.484226 2.116997 1.087564 2.203249 12 H 3.484222 3.952104 3.399254 2.203251 1.087565 13 H 2.234786 3.516991 3.946673 3.447552 2.120025 14 H 3.516987 2.234788 1.088625 2.120021 3.447548 6 7 8 9 10 6 C 0.000000 7 H 3.012618 0.000000 8 H 3.460387 1.749676 0.000000 9 H 2.134573 3.060176 2.390940 0.000000 10 H 2.151444 2.390946 2.624922 1.749677 0.000000 11 H 3.399255 3.976731 4.231503 4.334074 4.945274 12 H 2.116996 4.334078 4.945279 3.976729 4.231494 13 H 1.088624 3.867804 4.368528 2.693315 2.469411 14 H 3.946673 2.693320 2.469422 3.867796 4.368529 11 12 13 14 11 H 0.000000 12 H 2.500148 0.000000 13 H 4.308358 2.464234 0.000000 14 H 2.464232 4.308356 5.034859 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 1.201779 -0.745986 -0.202532 2 6 0 1.201800 0.745958 0.202531 3 6 0 -0.120965 1.428193 -0.058982 4 6 0 -1.265090 0.729767 -0.092323 5 6 0 -1.265107 -0.729735 0.092324 6 6 0 -0.120999 -1.428192 0.058985 7 1 0 1.438435 0.843815 1.276369 8 1 0 2.008765 1.272517 -0.321224 9 1 0 1.438414 -0.843846 -1.276370 10 1 0 2.008725 -1.272571 0.321225 11 1 0 -2.221540 1.228652 -0.230574 12 1 0 -2.221569 -1.228600 0.230567 13 1 0 -0.119904 -2.512840 0.151933 14 1 0 -0.119846 2.512841 -0.151946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297809 5.0254374 2.6431173 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 218.1138680756 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: "H:\Transition structures\Exercise_2_cyclohexadiene_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001397 0.000000 -0.000160 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418608716 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 0.000713211 -0.000842907 0.000507454 2 6 0.000710996 0.000844269 -0.000508291 3 6 0.001763239 -0.000968257 0.000031711 4 6 -0.001303031 0.002746489 -0.001186955 5 6 -0.001301218 -0.002745127 0.001186732 6 6 0.001760653 0.000966967 -0.000029701 7 1 -0.000788151 0.000560261 0.000214504 8 1 0.000366465 0.000382477 0.000023939 9 1 -0.000788196 -0.000560418 -0.000214847 10 1 0.000367714 -0.000382880 -0.000023699 11 1 0.000189014 -0.000494386 0.000200842 12 1 0.000188800 0.000494073 -0.000201078 13 1 -0.000939775 -0.000383962 -0.000532028 14 1 -0.000939721 0.000383402 0.000531417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746489 RMS 0.000952650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059403 RMS 0.000496648 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5806D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09752 0.12182 Eigenvalues --- 0.13968 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28134 0.30902 0.31013 Eigenvalues --- 0.32239 0.32383 0.32889 0.33076 0.35138 Eigenvalues --- 0.35140 0.35177 0.35194 0.37442 0.53757 Eigenvalues --- 0.56296 RFO step: Lambda=-2.37368849D-04 EMin= 5.05049969D-03 Quartic linear search produced a step of 0.10551. Iteration 1 RMS(Cart)= 0.02039920 RMS(Int)= 0.00023815 Iteration 2 RMS(Cart)= 0.00026572 RMS(Int)= 0.00007465 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92143 -0.00140 0.00106 -0.00656 -0.00558 2.91585 R2 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R3 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R4 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R5 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R6 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 R7 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07099 R8 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R9 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R10 2.78005 -0.00206 0.00128 -0.00561 -0.00427 2.77578 R11 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R12 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R13 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 A1 1.97181 -0.00007 -0.00072 -0.00597 -0.00699 1.96482 A2 1.91815 -0.00011 0.00063 -0.00212 -0.00146 1.91670 A3 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A4 1.89226 0.00000 0.00082 -0.00159 -0.00069 1.89157 A5 1.92267 0.00034 -0.00033 0.00658 0.00633 1.92900 A6 1.83824 0.00028 -0.00106 0.00589 0.00478 1.84302 A7 1.97180 -0.00007 -0.00072 -0.00597 -0.00698 1.96482 A8 1.91816 -0.00011 0.00062 -0.00212 -0.00146 1.91669 A9 1.91583 -0.00041 0.00066 -0.00197 -0.00118 1.91465 A10 1.89225 0.00000 0.00081 -0.00158 -0.00069 1.89157 A11 1.92269 0.00034 -0.00032 0.00657 0.00632 1.92900 A12 1.83824 0.00028 -0.00107 0.00589 0.00478 1.84301 A13 2.11303 0.00009 -0.00155 -0.00219 -0.00389 2.10913 A14 2.05296 0.00099 0.00361 0.00778 0.01142 2.06438 A15 2.11499 -0.00108 -0.00225 -0.00562 -0.00782 2.10717 A16 2.11022 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A17 2.11137 -0.00052 -0.00263 -0.00273 -0.00536 2.10601 A18 2.06126 0.00059 0.00205 0.00425 0.00630 2.06756 A19 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A20 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A21 2.11137 -0.00052 -0.00263 -0.00273 -0.00536 2.10601 A22 2.11302 0.00010 -0.00155 -0.00218 -0.00389 2.10913 A23 2.05296 0.00099 0.00360 0.00778 0.01142 2.06438 A24 2.11499 -0.00108 -0.00224 -0.00563 -0.00782 2.10717 D1 -0.63014 -0.00007 -0.00637 -0.03373 -0.04010 -0.67025 D2 1.48571 -0.00019 -0.00537 -0.04133 -0.04673 1.43898 D3 -2.78355 -0.00015 -0.00593 -0.03655 -0.04247 -2.82602 D4 1.48572 -0.00019 -0.00536 -0.04134 -0.04673 1.43899 D5 -2.68161 -0.00031 -0.00436 -0.04894 -0.05335 -2.73496 D6 -0.66768 -0.00027 -0.00492 -0.04416 -0.04910 -0.71678 D7 -2.78354 -0.00015 -0.00592 -0.03657 -0.04247 -2.82601 D8 -0.66768 -0.00027 -0.00492 -0.04416 -0.04910 -0.71678 D9 1.34625 -0.00022 -0.00548 -0.03939 -0.04484 1.30141 D10 0.44843 0.00024 0.00421 0.02736 0.03154 0.47997 D11 -2.76374 0.00026 0.00005 0.02669 0.02666 -2.73708 D12 -1.68203 0.00042 0.00330 0.03510 0.03843 -1.64360 D13 1.38898 0.00044 -0.00086 0.03443 0.03355 1.42254 D14 2.59804 -0.00010 0.00429 0.02544 0.02969 2.62772 D15 -0.61413 -0.00008 0.00013 0.02477 0.02481 -0.58932 D16 0.44842 0.00024 0.00419 0.02737 0.03154 0.47996 D17 -2.76373 0.00026 0.00004 0.02667 0.02663 -2.73709 D18 -1.68203 0.00042 0.00330 0.03511 0.03843 -1.64360 D19 1.38900 0.00044 -0.00086 0.03441 0.03353 1.42253 D20 2.59803 -0.00010 0.00429 0.02544 0.02969 2.62772 D21 -0.61412 -0.00008 0.00013 0.02474 0.02479 -0.58933 D22 -0.02630 -0.00010 0.00010 -0.00962 -0.00949 -0.03579 D23 3.08714 0.00011 -0.00314 -0.00014 -0.00321 3.08393 D24 -3.09482 -0.00021 0.00430 -0.00945 -0.00525 -3.10006 D25 0.01862 0.00000 0.00106 0.00004 0.00103 0.01965 D26 -0.21028 0.00020 -0.00255 0.00017 -0.00239 -0.21267 D27 2.95868 0.00001 0.00059 -0.00896 -0.00837 2.95031 D28 2.95867 0.00002 0.00060 -0.00895 -0.00835 2.95032 D29 -0.15555 -0.00017 0.00374 -0.01807 -0.01433 -0.16988 D30 -0.02630 -0.00010 0.00009 -0.00961 -0.00949 -0.03579 D31 -3.09480 -0.00021 0.00429 -0.00946 -0.00528 -3.10008 D32 3.08713 0.00011 -0.00315 -0.00011 -0.00319 3.08394 D33 0.01863 0.00000 0.00105 0.00003 0.00102 0.01965 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067005 0.001800 NO RMS Displacement 0.020444 0.001200 NO Predicted change in Energy=-1.318940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299326 -0.097956 0.021911 2 6 0 -0.298828 -1.584647 -0.391125 3 6 0 -1.617563 -2.267539 -0.103984 4 6 0 -2.763297 -1.569155 -0.080511 5 6 0 -2.763786 -0.115104 -0.288697 6 6 0 -1.618519 0.584049 -0.265231 7 1 0 -0.089386 -1.672798 -1.469877 8 1 0 0.522281 -2.107642 0.112157 9 1 0 -0.089940 -0.009659 1.100664 10 1 0 0.521429 0.425586 -0.481377 11 1 0 -3.715947 -2.071144 0.073268 12 1 0 -3.716773 0.386244 -0.442484 13 1 0 -1.625024 1.666048 -0.381370 14 1 0 -1.623346 -3.349544 0.012143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542999 0.000000 3 C 2.541788 1.512566 0.000000 4 C 2.871597 2.484015 1.342013 0.000000 5 C 2.484015 2.871596 2.445593 1.468879 0.000000 6 C 1.512564 2.541786 2.856144 2.445593 1.342014 7 H 2.179365 1.102426 2.134176 3.015109 3.312704 8 H 2.173021 1.095918 2.156668 3.334983 3.863823 9 H 1.102428 2.179370 2.980408 3.312709 3.015111 10 H 1.095917 2.173017 3.459861 3.863821 3.334982 11 H 3.945809 3.482678 2.114996 1.087743 2.205386 12 H 3.482679 3.945808 3.400563 2.205386 1.087743 13 H 2.243172 3.510828 3.943363 3.442778 2.116098 14 H 3.510832 2.243175 1.088234 2.116095 3.442776 6 7 8 9 10 6 C 0.000000 7 H 2.980399 0.000000 8 H 3.459862 1.751016 0.000000 9 H 2.134177 3.061652 2.398644 0.000000 10 H 2.156665 2.398633 2.601832 1.751018 0.000000 11 H 3.400565 3.961304 4.238564 4.295718 4.949409 12 H 2.114998 4.295710 4.949412 3.961308 4.238563 13 H 1.088234 3.832874 4.369809 2.713098 2.481130 14 H 3.943363 2.713098 2.481137 3.832889 4.369809 11 12 13 14 11 H 0.000000 12 H 2.510928 0.000000 13 H 4.306421 2.452967 0.000000 14 H 2.452962 4.306417 5.031006 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 1.200605 -0.740591 -0.216012 2 6 0 1.200542 0.740693 0.216011 3 6 0 -0.118452 1.426704 -0.062374 4 6 0 -1.263922 0.728244 -0.094784 5 6 0 -1.263860 -0.728352 0.094781 6 6 0 -0.118329 -1.426714 0.062375 7 1 0 1.409952 0.815114 1.295804 8 1 0 2.021452 1.270395 -0.280535 9 1 0 1.410023 -0.815000 -1.295806 10 1 0 2.021559 -1.270220 0.280539 11 1 0 -2.216763 1.231799 -0.242132 12 1 0 -2.216657 -1.231987 0.242137 13 1 0 -0.124424 -2.510113 0.164661 14 1 0 -0.124645 2.510104 -0.164648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415676 5.0269566 2.6530944 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 218.2657953914 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: "H:\Transition structures\Exercise_2_cyclohexadiene_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001354 0.000000 -0.000028 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418798951 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 -0.000489977 -0.000201391 -0.000565249 2 6 -0.000490420 0.000200184 0.000566512 3 6 0.000972670 -0.000333996 -0.000304337 4 6 -0.000603604 0.001281320 -0.000247188 5 6 -0.000601336 -0.001280937 0.000246762 6 6 0.000970639 0.000334777 0.000304051 7 1 -0.000337752 0.000338057 -0.000644421 8 1 0.000447535 -0.000177022 0.000157490 9 1 -0.000337595 -0.000338659 0.000643362 10 1 0.000448023 0.000177884 -0.000157547 11 1 0.000010569 0.000047664 0.000119316 12 1 0.000010832 -0.000047632 -0.000119017 13 1 0.000000048 -0.000165086 -0.000298846 14 1 0.000000368 0.000164837 0.000299111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281320 RMS 0.000480459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032732 RMS 0.000247115 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3963D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16169 0.20718 Eigenvalues --- 0.21134 0.21999 0.28050 0.31000 0.31663 Eigenvalues --- 0.32383 0.32870 0.32889 0.34532 0.35140 Eigenvalues --- 0.35146 0.35177 0.35212 0.37842 0.53721 Eigenvalues --- 0.55692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54305720D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85688 -0.85688 Iteration 1 RMS(Cart)= 0.03194686 RMS(Int)= 0.00056107 Iteration 2 RMS(Cart)= 0.00063380 RMS(Int)= 0.00018017 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91585 -0.00049 -0.00478 -0.00040 -0.00536 2.91049 R2 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R3 2.08329 0.00054 -0.00246 0.00295 0.00049 2.08377 R4 2.07098 0.00049 -0.00129 0.00149 0.00021 2.07119 R5 2.85833 -0.00039 0.00231 -0.00238 -0.00013 2.85820 R6 2.08328 0.00054 -0.00246 0.00295 0.00049 2.08377 R7 2.07099 0.00049 -0.00128 0.00149 0.00021 2.07119 R8 2.53604 0.00066 0.00185 0.00105 0.00299 2.53902 R9 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R10 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R11 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R12 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R13 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 A1 1.96482 0.00004 -0.00599 -0.00399 -0.01073 1.95408 A2 1.91670 -0.00017 -0.00125 -0.00166 -0.00283 1.91387 A3 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91701 A4 1.89157 0.00004 -0.00059 -0.00022 -0.00068 1.89089 A5 1.92900 0.00000 0.00542 0.00085 0.00651 1.93551 A6 1.84302 0.00017 0.00410 0.00228 0.00627 1.84929 A7 1.96482 0.00004 -0.00598 -0.00400 -0.01073 1.95409 A8 1.91669 -0.00017 -0.00126 -0.00165 -0.00283 1.91387 A9 1.91465 -0.00007 -0.00101 0.00308 0.00236 1.91701 A10 1.89157 0.00003 -0.00059 -0.00023 -0.00068 1.89089 A11 1.92900 0.00000 0.00541 0.00086 0.00650 1.93551 A12 1.84301 0.00017 0.00410 0.00228 0.00627 1.84929 A13 2.10913 -0.00003 -0.00334 -0.00350 -0.00724 2.10189 A14 2.06438 0.00007 0.00978 0.00012 0.01009 2.07448 A15 2.10717 -0.00003 -0.00670 0.00360 -0.00290 2.10427 A16 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A17 2.10601 0.00005 -0.00460 0.00159 -0.00291 2.10309 A18 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A19 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A20 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A21 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A22 2.10913 -0.00003 -0.00333 -0.00351 -0.00724 2.10189 A23 2.06438 0.00007 0.00978 0.00012 0.01010 2.07448 A24 2.10717 -0.00003 -0.00670 0.00360 -0.00290 2.10427 D1 -0.67025 -0.00012 -0.03436 -0.02671 -0.06103 -0.73128 D2 1.43898 -0.00017 -0.04004 -0.03083 -0.07090 1.36809 D3 -2.82602 -0.00010 -0.03639 -0.02726 -0.06359 -2.88961 D4 1.43899 -0.00017 -0.04004 -0.03082 -0.07090 1.36809 D5 -2.73496 -0.00021 -0.04572 -0.03494 -0.08077 -2.81573 D6 -0.71678 -0.00014 -0.04207 -0.03138 -0.07346 -0.79024 D7 -2.82601 -0.00010 -0.03640 -0.02726 -0.06360 -2.88961 D8 -0.71678 -0.00014 -0.04207 -0.03138 -0.07346 -0.79024 D9 1.30141 -0.00007 -0.03842 -0.02782 -0.06616 1.23525 D10 0.47997 0.00007 0.02702 0.01544 0.04237 0.52234 D11 -2.73708 0.00014 0.02285 0.01878 0.04156 -2.69552 D12 -1.64360 0.00023 0.03293 0.02028 0.05323 -1.59038 D13 1.42254 0.00031 0.02875 0.02362 0.05242 1.47495 D14 2.62772 0.00000 0.02544 0.01721 0.04251 2.67024 D15 -0.58932 0.00008 0.02126 0.02055 0.04170 -0.54762 D16 0.47996 0.00007 0.02702 0.01544 0.04236 0.52232 D17 -2.73709 0.00014 0.02282 0.01880 0.04156 -2.69554 D18 -1.64360 0.00023 0.03293 0.02027 0.05322 -1.59038 D19 1.42253 0.00031 0.02873 0.02363 0.05241 1.47494 D20 2.62772 0.00000 0.02544 0.01720 0.04250 2.67023 D21 -0.58933 0.00008 0.02124 0.02057 0.04170 -0.54763 D22 -0.03579 0.00006 -0.00813 0.00723 -0.00089 -0.03668 D23 3.08393 0.00007 -0.00275 0.00043 -0.00228 3.08165 D24 -3.10006 -0.00002 -0.00450 0.00394 -0.00063 -3.10069 D25 0.01965 -0.00002 0.00088 -0.00285 -0.00202 0.01764 D26 -0.21267 -0.00007 -0.00205 -0.02007 -0.02203 -0.23470 D27 2.95031 -0.00008 -0.00717 -0.01342 -0.02057 2.92974 D28 2.95032 -0.00008 -0.00716 -0.01345 -0.02057 2.92975 D29 -0.16988 -0.00009 -0.01228 -0.00680 -0.01911 -0.18899 D30 -0.03579 0.00006 -0.00813 0.00722 -0.00090 -0.03669 D31 -3.10008 -0.00002 -0.00452 0.00396 -0.00063 -3.10071 D32 3.08394 0.00007 -0.00274 0.00040 -0.00229 3.08165 D33 0.01965 -0.00002 0.00087 -0.00285 -0.00202 0.01763 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105571 0.001800 NO RMS Displacement 0.032070 0.001200 NO Predicted change in Energy=-9.235079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301286 -0.104190 0.038312 2 6 0 -0.300792 -1.578414 -0.407526 3 6 0 -1.610581 -2.265456 -0.091192 4 6 0 -2.757537 -1.566050 -0.067468 5 6 0 -2.758024 -0.118204 -0.301741 6 6 0 -1.611535 0.581970 -0.278028 7 1 0 -0.132328 -1.636781 -1.495701 8 1 0 0.539909 -2.106968 0.056295 9 1 0 -0.132863 -0.045705 1.126488 10 1 0 0.539061 0.424924 -0.425511 11 1 0 -3.706944 -2.068269 0.104913 12 1 0 -3.707768 0.383376 -0.474121 13 1 0 -1.619505 1.661263 -0.414519 14 1 0 -1.617829 -3.344756 0.045285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540165 0.000000 3 C 2.530237 1.512495 0.000000 4 C 2.860314 2.480200 1.343592 0.000000 5 C 2.480200 2.860313 2.443695 1.466677 0.000000 6 C 1.512495 2.530233 2.853549 2.443694 1.343593 7 H 2.174990 1.102684 2.133802 2.989411 3.259739 8 H 2.172338 1.096028 2.161360 3.343809 3.867781 9 H 1.102685 2.174994 2.931500 3.259738 2.989408 10 H 1.096027 2.172335 3.459895 3.867781 3.343811 11 H 3.931990 3.479141 2.114729 1.087802 2.206484 12 H 3.479142 3.931990 3.400168 2.206483 1.087802 13 H 2.249352 3.497794 3.940019 3.439638 2.115525 14 H 3.497800 2.249353 1.087918 2.115525 3.439638 6 7 8 9 10 6 C 0.000000 7 H 2.931491 0.000000 8 H 3.459895 1.755469 0.000000 9 H 2.133802 3.067149 2.418004 0.000000 10 H 2.161360 2.417995 2.577327 1.755470 0.000000 11 H 3.400168 3.940308 4.247307 4.231836 4.952364 12 H 2.114730 4.231836 4.952365 3.940305 4.247310 13 H 1.087919 3.775943 4.368559 2.738348 2.487582 14 H 3.940018 2.738345 2.487584 3.775958 4.368559 11 12 13 14 11 H 0.000000 12 H 2.519096 0.000000 13 H 4.305417 2.448957 0.000000 14 H 2.448954 4.305415 5.027092 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 1.196183 -0.732576 -0.237295 2 6 0 1.196139 0.732646 0.237292 3 6 0 -0.113901 1.425265 -0.065551 4 6 0 -1.260602 0.726038 -0.102957 5 6 0 -1.260559 -0.726113 0.102953 6 6 0 -0.113815 -1.425270 0.065557 7 1 0 1.364583 0.769780 1.326401 8 1 0 2.036646 1.270478 -0.216099 9 1 0 1.364625 -0.769706 -1.326406 10 1 0 2.036723 -1.270354 0.216095 11 1 0 -2.210192 1.231186 -0.265488 12 1 0 -2.210120 -1.231315 0.265485 13 1 0 -0.121391 -2.507030 0.180913 14 1 0 -0.121544 2.507025 -0.180894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529708 5.0397209 2.6714067 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 218.5270055130 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: "H:\Transition structures\Exercise_2_cyclohexadiene_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002191 0.000000 0.000007 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898373 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 -0.000402960 0.000128655 -0.000857697 2 6 -0.000402594 -0.000129957 0.000858096 3 6 -0.000401834 0.000268490 -0.000303921 4 6 0.000202799 -0.000502392 -0.000099288 5 6 0.000203289 0.000501960 0.000099339 6 6 -0.000402391 -0.000267329 0.000303993 7 1 0.000128991 0.000194996 -0.000523335 8 1 0.000152942 -0.000227797 0.000064238 9 1 0.000129057 -0.000195222 0.000522780 10 1 0.000153168 0.000228433 -0.000064377 11 1 -0.000148530 0.000380547 0.000095081 12 1 -0.000148241 -0.000380394 -0.000095267 13 1 0.000468098 -0.000028030 -0.000109814 14 1 0.000468208 0.000028040 0.000110171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858096 RMS 0.000335222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525164 RMS 0.000191667 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.94D-05 DEPred=-9.24D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0754D-01 8.0194D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-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 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17851 0.20517 Eigenvalues --- 0.21003 0.21999 0.27902 0.30977 0.31596 Eigenvalues --- 0.32383 0.32889 0.32922 0.35089 0.35140 Eigenvalues --- 0.35177 0.35183 0.35458 0.37390 0.53661 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.70555827D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19937 -0.49591 0.29654 Iteration 1 RMS(Cart)= 0.00256536 RMS(Int)= 0.00004295 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91049 -0.00015 0.00059 -0.00131 -0.00068 2.90981 R2 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R3 2.08377 0.00052 0.00095 0.00043 0.00138 2.08515 R4 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R5 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R6 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R7 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R8 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R9 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R10 2.77162 0.00007 0.00043 -0.00012 0.00027 2.77189 R11 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R12 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 1.95408 0.00005 -0.00007 -0.00013 -0.00001 1.95407 A2 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A3 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A4 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A5 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A6 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A7 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A8 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A9 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A10 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A11 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A12 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A13 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A14 2.07448 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A15 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A16 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A17 2.10309 0.00043 0.00101 0.00160 0.00259 2.10569 A18 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A19 2.10753 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A20 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A21 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A22 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A23 2.07448 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A24 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 D1 -0.73128 0.00003 -0.00028 0.00002 -0.00028 -0.73156 D2 1.36809 0.00005 -0.00028 -0.00007 -0.00035 1.36774 D3 -2.88961 0.00002 -0.00008 -0.00081 -0.00092 -2.89052 D4 1.36809 0.00005 -0.00028 -0.00007 -0.00035 1.36774 D5 -2.81573 0.00007 -0.00028 -0.00016 -0.00042 -2.81615 D6 -0.79024 0.00004 -0.00009 -0.00090 -0.00099 -0.79123 D7 -2.88961 0.00002 -0.00008 -0.00081 -0.00092 -2.89052 D8 -0.79024 0.00004 -0.00009 -0.00090 -0.00099 -0.79123 D9 1.23525 0.00000 0.00011 -0.00164 -0.00156 1.23369 D10 0.52234 -0.00006 -0.00091 0.00069 -0.00020 0.52214 D11 -2.69552 0.00003 0.00038 0.00534 0.00573 -2.68979 D12 -1.59038 0.00008 -0.00078 0.00260 0.00180 -1.58857 D13 1.47495 0.00017 0.00050 0.00725 0.00773 1.48268 D14 2.67024 0.00004 -0.00033 0.00152 0.00123 2.67146 D15 -0.54762 0.00012 0.00096 0.00617 0.00715 -0.54047 D16 0.52232 -0.00006 -0.00091 0.00071 -0.00019 0.52214 D17 -2.69554 0.00003 0.00039 0.00534 0.00574 -2.68980 D18 -1.59038 0.00008 -0.00079 0.00261 0.00181 -1.58857 D19 1.47494 0.00017 0.00051 0.00724 0.00774 1.48268 D20 2.67023 0.00004 -0.00033 0.00153 0.00123 2.67146 D21 -0.54763 0.00012 0.00096 0.00617 0.00716 -0.54047 D22 -0.03668 0.00003 0.00264 -0.00150 0.00113 -0.03555 D23 3.08165 0.00006 0.00050 0.00400 0.00449 3.08615 D24 -3.10069 -0.00001 0.00143 -0.00612 -0.00468 -3.10538 D25 0.01764 0.00002 -0.00071 -0.00063 -0.00132 0.01632 D26 -0.23470 -0.00002 -0.00368 0.00209 -0.00162 -0.23632 D27 2.92974 -0.00006 -0.00162 -0.00335 -0.00497 2.92477 D28 2.92975 -0.00006 -0.00163 -0.00335 -0.00498 2.92477 D29 -0.18899 -0.00010 0.00044 -0.00879 -0.00833 -0.19733 D30 -0.03669 0.00003 0.00264 -0.00148 0.00114 -0.03555 D31 -3.10071 -0.00001 0.00144 -0.00612 -0.00468 -3.10538 D32 3.08165 0.00006 0.00049 0.00402 0.00450 3.08615 D33 0.01763 0.00002 -0.00071 -0.00062 -0.00132 0.01631 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007276 0.001800 NO RMS Displacement 0.002567 0.001200 NO Predicted change in Energy=-7.191878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301875 -0.104581 0.038978 2 6 0 -0.301382 -1.578024 -0.408194 3 6 0 -1.610944 -2.265320 -0.092382 4 6 0 -2.757882 -1.566140 -0.067569 5 6 0 -2.758368 -0.118115 -0.301642 6 6 0 -1.611899 0.581835 -0.276832 7 1 0 -0.132893 -1.632936 -1.497283 8 1 0 0.539613 -2.108073 0.053984 9 1 0 -0.133422 -0.049555 1.128067 10 1 0 0.538763 0.426030 -0.423202 11 1 0 -3.708047 -2.065594 0.108403 12 1 0 -3.708868 0.380700 -0.477618 13 1 0 -1.616249 1.660636 -0.417164 14 1 0 -1.614571 -3.344124 0.047943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539805 0.000000 3 C 2.529765 1.512305 0.000000 4 C 2.859979 2.480033 1.343479 0.000000 5 C 2.480033 2.859978 2.443535 1.466822 0.000000 6 C 1.512305 2.529764 2.853124 2.443535 1.343480 7 H 2.173597 1.103412 2.135016 2.989835 3.258430 8 H 2.173087 1.096281 2.161260 3.343941 3.868215 9 H 1.103412 2.173597 2.929536 3.258430 2.989834 10 H 1.096281 2.173086 3.460354 3.868215 3.343942 11 H 3.930953 3.479937 2.116139 1.087765 2.205153 12 H 3.479938 3.930952 3.398693 2.205153 1.087765 13 H 2.247584 3.495408 3.939371 3.440585 2.117011 14 H 3.495410 2.247584 1.087898 2.117011 3.440584 6 7 8 9 10 6 C 0.000000 7 H 2.929535 0.000000 8 H 3.460354 1.756260 0.000000 9 H 2.135015 3.065870 2.417462 0.000000 10 H 2.161261 2.417460 2.578640 1.756260 0.000000 11 H 3.398694 3.942987 4.248221 4.228719 4.952392 12 H 2.116140 4.228717 4.952391 3.942988 4.248221 13 H 1.087898 3.770228 4.367252 2.740669 2.483619 14 H 3.939371 2.740667 2.483619 3.770232 4.367252 11 12 13 14 11 H 0.000000 12 H 2.515507 0.000000 13 H 4.305418 2.453761 0.000000 14 H 2.453760 4.305417 5.026326 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 1.195877 -0.732205 -0.237912 2 6 0 1.195857 0.732237 0.237912 3 6 0 -0.113946 1.425104 -0.064443 4 6 0 -1.260640 0.726140 -0.102894 5 6 0 -1.260621 -0.726174 0.102893 6 6 0 -0.113907 -1.425107 0.064443 7 1 0 1.364327 0.765957 1.327865 8 1 0 2.036665 1.271492 -0.213836 9 1 0 1.364348 -0.765921 -1.327866 10 1 0 2.036701 -1.271436 0.213836 11 1 0 -2.210979 1.228600 -0.269098 12 1 0 -2.210946 -1.228658 0.269101 13 1 0 -0.117880 -2.506441 0.183708 14 1 0 -0.117949 2.506438 -0.183702 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545980 5.0394558 2.6722124 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 218.5392069688 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: "H:\Transition structures\Exercise_2_cyclohexadiene_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 0.000000 0.000008 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910096 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 -0.000105268 -0.000005346 -0.000039782 2 6 -0.000105104 0.000005019 0.000040145 3 6 -0.000188267 0.000105228 -0.000034821 4 6 0.000162172 -0.000290793 0.000132860 5 6 0.000162258 0.000290892 -0.000132958 6 6 -0.000188459 -0.000105204 0.000034298 7 1 0.000015800 -0.000015365 -0.000133507 8 1 0.000018364 -0.000077627 0.000017163 9 1 0.000015922 0.000015266 0.000133431 10 1 0.000018297 0.000077828 -0.000017184 11 1 -0.000051874 0.000111026 0.000009982 12 1 -0.000051770 -0.000110950 -0.000009836 13 1 0.000148940 -0.000003005 0.000011463 14 1 0.000148988 0.000003033 -0.000011255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290892 RMS 0.000109415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151455 RMS 0.000064221 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.19D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3487D+00 7.2670D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06007 0.09206 0.09330 0.09682 0.12029 Eigenvalues --- 0.12771 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28082 0.30976 0.31629 Eigenvalues --- 0.32383 0.32411 0.32889 0.33340 0.35140 Eigenvalues --- 0.35141 0.35177 0.35214 0.37297 0.53660 Eigenvalues --- 0.56026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.25642748D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13293 0.02216 -0.33383 0.17874 Iteration 1 RMS(Cart)= 0.00225386 RMS(Int)= 0.00002039 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R2 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R3 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R4 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R5 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R6 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R7 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R8 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R9 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R10 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R11 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R12 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 A1 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A2 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A3 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A4 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A5 1.93533 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A6 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A7 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A8 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A9 1.91822 0.00003 0.00074 -0.00017 0.00053 1.91875 A10 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A11 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A12 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A13 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A14 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A15 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A16 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A17 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A18 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A19 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A20 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A21 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A23 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A24 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 D1 -0.73156 -0.00005 -0.00233 -0.00139 -0.00373 -0.73529 D2 1.36774 -0.00003 -0.00269 -0.00091 -0.00360 1.36414 D3 -2.89052 -0.00001 -0.00239 -0.00072 -0.00313 -2.89365 D4 1.36774 -0.00003 -0.00269 -0.00091 -0.00360 1.36414 D5 -2.81615 -0.00001 -0.00305 -0.00043 -0.00347 -2.81962 D6 -0.79123 0.00001 -0.00275 -0.00025 -0.00300 -0.79423 D7 -2.89052 -0.00001 -0.00239 -0.00072 -0.00313 -2.89365 D8 -0.79123 0.00001 -0.00275 -0.00025 -0.00300 -0.79423 D9 1.23369 0.00003 -0.00245 -0.00006 -0.00253 1.23117 D10 0.52214 0.00001 0.00091 0.00100 0.00192 0.52406 D11 -2.68979 0.00002 0.00244 0.00107 0.00352 -2.68627 D12 -1.58857 -0.00001 0.00163 0.00039 0.00201 -1.58656 D13 1.48268 0.00000 0.00316 0.00046 0.00361 1.48629 D14 2.67146 0.00002 0.00145 0.00036 0.00182 2.67328 D15 -0.54047 0.00003 0.00298 0.00043 0.00342 -0.53704 D16 0.52214 0.00001 0.00091 0.00100 0.00192 0.52406 D17 -2.68980 0.00002 0.00245 0.00107 0.00352 -2.68627 D18 -1.58857 -0.00001 0.00163 0.00039 0.00201 -1.58656 D19 1.48268 0.00000 0.00316 0.00046 0.00362 1.48629 D20 2.67146 0.00002 0.00145 0.00036 0.00182 2.67328 D21 -0.54047 0.00003 0.00299 0.00043 0.00343 -0.53704 D22 -0.03555 0.00003 0.00171 0.00005 0.00175 -0.03379 D23 3.08615 0.00000 0.00082 0.00027 0.00109 3.08723 D24 -3.10538 0.00003 0.00022 -0.00001 0.00021 -3.10516 D25 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D26 -0.23632 -0.00007 -0.00320 -0.00063 -0.00385 -0.24017 D27 2.92477 -0.00004 -0.00235 -0.00085 -0.00321 2.92156 D28 2.92477 -0.00004 -0.00236 -0.00085 -0.00321 2.92156 D29 -0.19733 -0.00001 -0.00151 -0.00107 -0.00258 -0.19990 D30 -0.03555 0.00003 0.00171 0.00005 0.00176 -0.03379 D31 -3.10538 0.00003 0.00022 -0.00001 0.00022 -3.10516 D32 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D33 0.01631 0.00000 -0.00067 0.00021 -0.00046 0.01586 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006526 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-1.718751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302362 -0.104999 0.040256 2 6 0 -0.301868 -1.577607 -0.409474 3 6 0 -1.610749 -2.265219 -0.092133 4 6 0 -2.757532 -1.566062 -0.066285 5 6 0 -2.758018 -0.118192 -0.302929 6 6 0 -1.611704 0.581734 -0.277083 7 1 0 -0.135118 -1.630590 -1.499218 8 1 0 0.539788 -2.108686 0.050531 9 1 0 -0.135647 -0.051905 1.130001 10 1 0 0.538937 0.426644 -0.419749 11 1 0 -3.708063 -2.064101 0.111671 12 1 0 -3.708883 0.379209 -0.480884 13 1 0 -1.614242 1.660327 -0.418905 14 1 0 -1.612563 -3.343813 0.049688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539750 0.000000 3 C 2.529022 1.512178 0.000000 4 C 2.859006 2.479556 1.343354 0.000000 5 C 2.479555 2.859006 2.443437 1.467082 0.000000 6 C 1.512178 2.529022 2.852954 2.443437 1.343354 7 H 2.173794 1.103701 2.135446 2.989066 3.255466 8 H 2.173495 1.096373 2.160940 3.343711 3.868142 9 H 1.103701 2.173793 2.927165 3.255465 2.989065 10 H 1.096373 2.173496 3.460435 3.868142 3.343711 11 H 3.929628 3.480004 2.116769 1.087759 2.204777 12 H 3.480004 3.929628 3.397983 2.204777 1.087759 13 H 2.246828 3.493799 3.939124 3.441081 2.117735 14 H 3.493799 2.246827 1.087880 2.117735 3.441081 6 7 8 9 10 6 C 0.000000 7 H 2.927165 0.000000 8 H 3.460435 1.756644 0.000000 9 H 2.135446 3.066764 2.419052 0.000000 10 H 2.160940 2.419053 2.578578 1.756644 0.000000 11 H 3.397983 3.943200 4.248525 4.224699 4.952093 12 H 2.116769 4.224700 4.952093 3.943200 4.248525 13 H 1.087880 3.766300 4.366426 2.741731 2.481563 14 H 3.939124 2.741731 2.481563 3.766300 4.366426 11 12 13 14 11 H 0.000000 12 H 2.514137 0.000000 13 H 4.305457 2.456140 0.000000 14 H 2.456140 4.305457 5.026032 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 1.195364 -0.731708 -0.239411 2 6 0 1.195369 0.731699 0.239411 3 6 0 -0.113740 1.425030 -0.064251 4 6 0 -1.260291 0.726142 -0.103954 5 6 0 -1.260296 -0.726133 0.103954 6 6 0 -0.113750 -1.425029 0.064251 7 1 0 1.362102 0.763134 1.329992 8 1 0 2.036849 1.272068 -0.209976 9 1 0 1.362096 -0.763143 -1.329992 10 1 0 2.036840 -1.272083 0.209975 11 1 0 -2.210987 1.227294 -0.272013 12 1 0 -2.210996 -1.227278 0.272013 13 1 0 -0.115930 -2.506221 0.184672 14 1 0 -0.115912 2.506222 -0.184672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548303 5.0408598 2.6736284 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 218.5574848358 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: "H:\Transition structures\Exercise_2_cyclohexadiene_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000000 0.000009 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044836 -0.000043800 0.000053587 2 6 0.000044819 0.000043884 -0.000053624 3 6 -0.000053607 -0.000003593 0.000023800 4 6 0.000030144 -0.000092112 0.000009918 5 6 0.000030004 0.000092141 -0.000009924 6 6 -0.000053542 0.000003468 -0.000023771 7 1 -0.000010292 0.000001111 0.000033931 8 1 -0.000006982 -0.000006472 -0.000005880 9 1 -0.000010297 -0.000001085 -0.000033913 10 1 -0.000006998 0.000006443 0.000005876 11 1 -0.000004132 0.000007435 0.000002029 12 1 -0.000004113 -0.000007452 -0.000002034 13 1 0.000000089 0.000007518 0.000005758 14 1 0.000000070 -0.000007488 -0.000005754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092141 RMS 0.000031842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070800 RMS 0.000014011 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3487D+00 4.8206D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326266 trying DSYEV. Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02345 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09583 0.12025 Eigenvalues --- 0.12290 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28064 0.30974 0.31660 Eigenvalues --- 0.32383 0.32889 0.32982 0.33236 0.35139 Eigenvalues --- 0.35140 0.35177 0.35215 0.38149 0.53656 Eigenvalues --- 0.55708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67197128D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25476 -0.28606 0.01587 0.05119 -0.03576 Iteration 1 RMS(Cart)= 0.00077433 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R2 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R3 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R4 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R5 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R6 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R7 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R8 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R9 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R10 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R11 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R12 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A2 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A3 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A4 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A5 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A6 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A7 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A10 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A11 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A12 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A13 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A14 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A15 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A16 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A17 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A18 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A21 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A24 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 D1 -0.73529 -0.00001 -0.00143 -0.00011 -0.00154 -0.73683 D2 1.36414 -0.00001 -0.00148 -0.00019 -0.00167 1.36246 D3 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D4 1.36414 -0.00001 -0.00148 -0.00019 -0.00167 1.36246 D5 -2.81962 0.00000 -0.00153 -0.00027 -0.00181 -2.82143 D6 -0.79423 0.00000 -0.00135 -0.00025 -0.00161 -0.79583 D7 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D8 -0.79423 0.00000 -0.00135 -0.00025 -0.00160 -0.79583 D9 1.23117 0.00000 -0.00118 -0.00023 -0.00140 1.22977 D10 0.52406 0.00000 0.00097 0.00007 0.00104 0.52510 D11 -2.68627 0.00000 0.00103 -0.00007 0.00096 -2.68532 D12 -1.58656 0.00000 0.00101 0.00020 0.00121 -1.58536 D13 1.48629 0.00000 0.00107 0.00005 0.00112 1.48742 D14 2.67328 0.00001 0.00083 0.00023 0.00105 2.67434 D15 -0.53704 0.00000 0.00089 0.00008 0.00097 -0.53607 D16 0.52406 0.00000 0.00097 0.00007 0.00104 0.52510 D17 -2.68627 0.00000 0.00103 -0.00007 0.00096 -2.68532 D18 -1.58656 0.00000 0.00101 0.00020 0.00121 -1.58536 D19 1.48629 0.00000 0.00107 0.00005 0.00112 1.48742 D20 2.67328 0.00001 0.00083 0.00023 0.00105 2.67434 D21 -0.53704 0.00000 0.00089 0.00008 0.00097 -0.53607 D22 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D23 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D24 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D25 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D26 -0.24017 0.00000 -0.00067 0.00005 -0.00062 -0.24079 D27 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D28 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D29 -0.19990 0.00000 -0.00061 -0.00006 -0.00068 -0.20058 D30 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D31 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D32 3.08723 0.00000 0.00006 0.00001 0.00006 3.08729 D33 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.109244D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302410 -0.105171 0.040674 2 6 0 -0.301916 -1.577435 -0.409891 3 6 0 -1.610614 -2.265215 -0.091810 4 6 0 -2.757380 -1.566064 -0.065929 5 6 0 -2.757866 -0.118190 -0.303286 6 6 0 -1.611569 0.581730 -0.277406 7 1 0 -0.136102 -1.629715 -1.499760 8 1 0 0.540107 -2.108754 0.049159 9 1 0 -0.136630 -0.052780 1.130542 10 1 0 0.539256 0.426713 -0.418377 11 1 0 -3.707913 -2.063904 0.112577 12 1 0 -3.708733 0.379012 -0.481791 13 1 0 -1.613966 1.660280 -0.419617 14 1 0 -1.612287 -3.343766 0.050401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 2.173667 1.103649 2.135502 2.988481 3.254213 8 H 2.173534 1.096371 2.161007 3.343827 3.868227 9 H 1.103649 2.173667 2.926028 3.254213 2.988481 10 H 1.096371 2.173534 3.460500 3.868228 3.343827 11 H 3.929282 3.480005 2.116828 1.087760 2.204843 12 H 3.480005 3.929282 3.397959 2.204843 1.087760 13 H 2.246967 3.493475 3.939160 3.441189 2.117781 14 H 3.493475 2.246967 1.087887 2.117781 3.441189 6 7 8 9 10 6 C 0.000000 7 H 2.926029 0.000000 8 H 3.460500 1.756669 0.000000 9 H 2.135502 3.066792 2.419585 0.000000 10 H 2.161007 2.419585 2.578213 1.756669 0.000000 11 H 3.397959 3.942840 4.248730 4.223143 4.952123 12 H 2.116828 4.223143 4.952123 3.942839 4.248730 13 H 1.087887 3.764951 4.366394 2.742278 2.481542 14 H 3.939160 2.742278 2.481542 3.764951 4.366394 11 12 13 14 11 H 0.000000 12 H 2.514183 0.000000 13 H 4.305507 2.456331 0.000000 14 H 2.456331 4.305507 5.026072 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195264 -0.731482 -0.239955 2 6 0 1.195265 0.731481 0.239955 3 6 0 -0.113664 1.425044 -0.064321 4 6 0 -1.260195 0.726165 -0.104181 5 6 0 -1.260196 -0.726164 0.104181 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361062 0.762016 1.330652 8 1 0 2.037109 1.272153 -0.208376 9 1 0 1.361061 -0.762017 -1.330652 10 1 0 2.037108 -1.272155 0.208376 11 1 0 -2.210895 1.227157 -0.272704 12 1 0 -2.210896 -1.227155 0.272705 13 1 0 -0.115700 -2.506221 0.184940 14 1 0 -0.115698 2.506222 -0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411558 2.6739994 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609443955 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: "H:\Transition structures\Exercise_2_cyclohexadiene_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018450 -0.000010493 0.000007228 2 6 0.000018456 0.000010514 -0.000007213 3 6 -0.000016741 -0.000000075 -0.000000855 4 6 0.000007824 -0.000016667 0.000001040 5 6 0.000007803 0.000016688 -0.000001048 6 6 -0.000016735 0.000000032 0.000000822 7 1 -0.000001365 -0.000002017 0.000004243 8 1 -0.000005565 0.000000643 -0.000001006 9 1 -0.000001352 0.000002025 -0.000004232 10 1 -0.000005575 -0.000000654 0.000001004 11 1 -0.000001283 0.000001998 -0.000001829 12 1 -0.000001283 -0.000001997 0.000001839 13 1 -0.000001316 -0.000000249 0.000003148 14 1 -0.000001316 0.000000253 -0.000003142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018456 RMS 0.000007563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012467 RMS 0.000003242 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= -6.55D-08 DEPred=-5.11D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.21D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08891 0.09322 0.09412 0.12022 Eigenvalues --- 0.12094 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28052 0.30974 0.31381 Eigenvalues --- 0.32332 0.32383 0.32889 0.33384 0.35037 Eigenvalues --- 0.35140 0.35161 0.35177 0.35457 0.53654 Eigenvalues --- 0.54562 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: 1.07353 -0.08609 0.00894 -0.00363 0.00724 Iteration 1 RMS(Cart)= 0.00021309 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R2 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R3 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R4 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R5 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R7 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R8 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A2 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A3 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A7 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A9 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A13 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A14 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A15 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A16 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A17 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A18 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A21 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A24 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 D1 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D2 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D3 -2.89512 0.00000 0.00040 0.00004 0.00043 -2.89469 D4 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D5 -2.82143 0.00000 0.00050 -0.00003 0.00047 -2.82096 D6 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D7 -2.89512 0.00000 0.00040 0.00004 0.00043 -2.89469 D8 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D9 1.22977 0.00000 0.00041 0.00005 0.00047 1.23023 D10 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D11 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D12 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D13 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D14 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D15 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D16 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D17 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D18 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D19 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D20 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D21 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D22 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D23 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D24 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D25 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D26 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D27 2.92091 0.00000 0.00016 -0.00001 0.00015 2.92105 D28 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D29 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D30 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D31 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D32 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D33 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.794219D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9451 -DE/DX = 0.0 ! ! A4 A(6,1,9) 108.4323 -DE/DX = 0.0 ! ! A5 A(6,1,10) 110.8645 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.9697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.9451 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.4323 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.8645 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9697 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A14 A(2,3,14) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,14) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,11) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,11) 118.5487 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.5487 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.2171 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 78.0635 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -165.8783 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 78.0635 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -161.656 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -45.5978 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -165.8783 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -45.5978 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 70.4605 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0857 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -153.8573 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -90.8342 -DE/DX = 0.0 ! ! D13 D(9,1,6,13) 85.2228 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 153.2283 -DE/DX = 0.0 ! ! D15 D(10,1,6,13) -30.7147 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0857 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -153.8573 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -90.8342 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 85.2227 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 153.2283 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -30.7147 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9342 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 176.8888 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -177.9059 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) 0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7962 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 167.3556 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 167.3556 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -11.4925 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -177.9059 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 176.8888 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302410 -0.105171 0.040674 2 6 0 -0.301916 -1.577435 -0.409891 3 6 0 -1.610614 -2.265215 -0.091810 4 6 0 -2.757380 -1.566064 -0.065929 5 6 0 -2.757866 -0.118190 -0.303286 6 6 0 -1.611569 0.581730 -0.277406 7 1 0 -0.136102 -1.629715 -1.499760 8 1 0 0.540107 -2.108754 0.049159 9 1 0 -0.136630 -0.052780 1.130542 10 1 0 0.539256 0.426713 -0.418377 11 1 0 -3.707913 -2.063904 0.112577 12 1 0 -3.708733 0.379012 -0.481791 13 1 0 -1.613966 1.660280 -0.419617 14 1 0 -1.612287 -3.343766 0.050401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 2.173667 1.103649 2.135502 2.988481 3.254213 8 H 2.173534 1.096371 2.161007 3.343827 3.868227 9 H 1.103649 2.173667 2.926028 3.254213 2.988481 10 H 1.096371 2.173534 3.460500 3.868228 3.343827 11 H 3.929282 3.480005 2.116828 1.087760 2.204843 12 H 3.480005 3.929282 3.397959 2.204843 1.087760 13 H 2.246967 3.493475 3.939160 3.441189 2.117781 14 H 3.493475 2.246967 1.087887 2.117781 3.441189 6 7 8 9 10 6 C 0.000000 7 H 2.926029 0.000000 8 H 3.460500 1.756669 0.000000 9 H 2.135502 3.066792 2.419585 0.000000 10 H 2.161007 2.419585 2.578213 1.756669 0.000000 11 H 3.397959 3.942840 4.248730 4.223143 4.952123 12 H 2.116828 4.223143 4.952123 3.942839 4.248730 13 H 1.087887 3.764951 4.366394 2.742278 2.481542 14 H 3.939160 2.742278 2.481542 3.764951 4.366394 11 12 13 14 11 H 0.000000 12 H 2.514183 0.000000 13 H 4.305507 2.456331 0.000000 14 H 2.456331 4.305507 5.026072 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195264 -0.731482 -0.239955 2 6 0 1.195265 0.731481 0.239955 3 6 0 -0.113664 1.425044 -0.064321 4 6 0 -1.260195 0.726165 -0.104181 5 6 0 -1.260196 -0.726164 0.104181 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361062 0.762016 1.330652 8 1 0 2.037109 1.272153 -0.208376 9 1 0 1.361061 -0.762017 -1.330652 10 1 0 2.037108 -1.272155 0.208376 11 1 0 -2.210895 1.227157 -0.272704 12 1 0 -2.210896 -1.227155 0.272705 13 1 0 -0.115700 -2.506221 0.184940 14 1 0 -0.115698 2.506222 -0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411558 2.6739994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 2 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 3 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 6 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 7 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 13 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 14 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 15 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 16 2 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 17 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 18 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 19 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 20 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 22 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 23 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 24 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 25 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 28 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 29 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 30 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 31 3 C 1S 0.02271 -0.02480 0.69243 -0.69404 -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 0.01072 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 0.00112 -0.00184 0.11376 -0.10149 0.69262 47 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 48 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 49 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 50 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 51 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 52 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 53 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 54 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 55 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 57 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 58 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 59 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 60 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 61 5 C 1S 0.00112 0.00184 0.11372 0.10152 0.69261 62 2S -0.00011 0.00020 0.00516 0.00470 0.03442 63 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 64 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 65 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 67 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 68 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 69 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 70 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 71 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 72 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 75 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 76 6 C 1S 0.02271 0.02480 0.69221 0.69426 -0.11409 77 2S 0.00084 0.00113 0.03443 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 -0.00006 -0.00022 -0.00025 0.00008 0.00000 92 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 93 8 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 94 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 95 9 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 96 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 102 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 103 13 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 104 2S 0.00037 0.00020 0.00095 0.00109 0.00008 105 14 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 106 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00186 -0.08894 -0.11096 0.06272 -0.10245 2 2S 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-0.00690 -0.00975 23 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 24 3PZ -0.00051 0.00131 -0.00140 0.00217 -0.01682 25 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 26 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 27 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 28 4XY 0.00000 -0.00029 0.00218 -0.00385 -0.00312 29 4XZ 0.00002 0.00126 -0.00145 0.00135 0.00163 30 4YZ 0.00004 0.00109 0.00195 -0.00305 0.00532 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 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0.00198 -0.04717 -0.30358 75 4YZ -0.17359 -0.18891 -0.00868 0.25125 0.09972 76 6 C 1S 0.00200 -0.01751 -0.02880 0.00461 -0.02009 77 2S 0.01442 -0.55971 -0.43045 -0.29613 -0.20555 78 2PX 0.08655 0.19235 -0.02766 -0.00730 0.06763 79 2PY 0.07408 -0.23237 -0.15550 -0.16606 -0.11810 80 2PZ -0.00597 -0.02931 0.05143 0.06260 0.03405 81 3S -0.06388 0.96009 1.94408 0.23972 -0.62943 82 3PX -0.20377 -0.26547 0.00211 -0.11209 -0.09981 83 3PY 0.10701 0.78365 0.85626 0.02000 -0.25055 84 3PZ -0.16667 -0.20195 -0.33088 0.03722 0.26010 85 4XX 0.05134 0.10473 -0.06450 0.04083 0.25599 86 4YY -0.22656 -0.01885 0.30117 0.13092 0.03901 87 4ZZ 0.20279 -0.18479 -0.23682 -0.21067 -0.41722 88 4XY 0.01007 -0.17102 -0.07605 0.05621 -0.17623 89 4XZ -0.22193 -0.14243 -0.25767 0.12160 -0.15166 90 4YZ -0.08658 -0.15932 -0.35447 0.09950 0.29881 91 7 H 1S 0.28535 0.12112 -0.39656 0.21158 0.12368 92 2S 0.13250 0.18250 -0.08715 -0.00638 0.07152 93 8 H 1S -0.04772 -0.12995 0.08782 0.10649 -0.15947 94 2S -0.12791 -0.17374 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92 93 94 95 V V V V V Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S -0.00101 0.04190 -0.03239 0.02562 0.04403 2 2S -0.06171 0.11257 0.05895 0.16530 0.13592 3 2PX -0.02547 0.10762 -0.08990 0.09219 0.06132 4 2PY -0.05200 0.03668 0.04378 0.11968 -0.11817 5 2PZ -0.00860 -0.04705 0.06213 -0.01829 -0.03562 6 3S -0.00290 -1.12369 0.44886 -0.84687 -1.92475 7 3PX -0.30003 0.62019 -0.26224 0.51361 0.36670 8 3PY 0.38329 0.23137 -0.15268 -0.04276 -0.54783 9 3PZ -0.40660 -0.25495 0.00796 0.06204 -0.35185 10 4XX -0.21036 -0.40139 0.16581 -0.20751 0.14768 11 4YY -0.25055 0.17351 0.14134 -0.01120 -0.25363 12 4ZZ 0.46894 0.27004 -0.41052 0.22410 0.16894 13 4XY 0.22226 -0.09564 0.55698 -0.12135 0.02597 14 4XZ -0.46916 0.13593 0.05903 -0.02541 0.03976 15 4YZ 0.34303 0.06201 0.13891 -0.06317 -0.21297 16 2 C 1S -0.00101 0.04190 0.03239 0.02562 -0.04403 17 2S -0.06171 0.11257 -0.05895 0.16530 -0.13592 18 2PX -0.02547 0.10762 0.08990 0.09219 -0.06132 19 2PY 0.05200 -0.03668 0.04378 -0.11968 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0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 92 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 93 8 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 94 2S 0.00093 0.00165 0.00053 0.00000 0.00001 95 9 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 96 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 97 10 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 98 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 99 11 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 100 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 101 12 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 102 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 103 13 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 104 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 105 14 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 106 2S 0.00016 0.00000 0.00010 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 96 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 97 10 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 98 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 102 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 103 13 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 104 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21337 92 2S 0.11382 0.16548 93 8 H 1S -0.00046 -0.00766 0.21525 94 2S -0.00741 -0.02222 0.11367 0.15703 95 9 H 1S 0.00000 0.00047 -0.00002 -0.00090 0.21337 96 2S 0.00047 0.00576 -0.00118 -0.00487 0.11382 97 10 H 1S -0.00002 -0.00118 0.00000 -0.00005 -0.00046 98 2S -0.00090 -0.00487 -0.00005 0.00002 -0.00741 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 -0.00017 0.00000 -0.00014 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00001 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00003 0.00000 -0.00014 0.00020 105 14 H 1S 0.00000 0.00021 -0.00001 -0.00067 0.00000 106 2S 0.00020 0.00213 -0.00064 -0.00284 0.00000 96 97 98 99 100 96 2S 0.16548 97 10 H 1S -0.00766 0.21525 98 2S -0.02222 0.11367 0.15703 99 11 H 1S 0.00000 0.00000 0.00000 0.21739 100 2S 0.00001 0.00000 0.00001 0.11592 0.16574 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S -0.00017 0.00000 -0.00014 -0.00068 -0.00373 103 13 H 1S 0.00021 -0.00001 -0.00067 0.00000 0.00000 104 2S 0.00213 -0.00064 -0.00284 0.00000 -0.00016 105 14 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00103 106 2S 0.00003 0.00000 -0.00014 -0.00114 -0.00584 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16574 103 13 H 1S -0.00002 -0.00103 0.21637 104 2S -0.00114 -0.00584 0.11352 0.15729 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21637 106 2S 0.00000 -0.00016 0.00000 0.00001 0.11352 106 106 2S 0.15729 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 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 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 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 0.52574 92 2S 0.32476 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.53225 104 2S 0.34174 105 14 H 1S 0.53225 106 2S 0.34174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934232 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435981 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435981 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934232 7 H -0.036899 0.359874 -0.041263 -0.007369 0.003809 0.001472 8 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 9 H 0.359874 -0.036899 0.001472 0.003809 -0.007369 -0.041263 10 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 11 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 12 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 13 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 14 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 7 8 9 10 11 12 1 C -0.036899 -0.032908 0.359874 0.364904 -0.000093 0.006482 2 C 0.359874 0.364904 -0.036899 -0.032908 0.006482 -0.000093 3 C -0.041263 -0.029602 0.001472 0.003799 -0.050021 0.005827 4 C -0.007369 0.003142 0.003809 0.000777 0.361585 -0.047882 5 C 0.003809 0.000777 -0.007369 0.003142 -0.047882 0.361585 6 C 0.001472 0.003799 -0.041263 -0.029602 0.005827 -0.050021 7 H 0.606490 -0.037742 0.006698 -0.006978 -0.000178 0.000007 8 H -0.037742 0.599606 -0.006978 -0.000081 -0.000148 0.000009 9 H 0.006698 -0.006978 0.606490 -0.037742 0.000007 -0.000178 10 H -0.006978 -0.000081 -0.037742 0.599606 0.000009 -0.000148 11 H -0.000178 -0.000148 0.000007 0.000009 0.614979 -0.005102 12 H 0.000007 0.000009 -0.000178 -0.000148 -0.005102 0.614979 13 H 0.000035 -0.000140 0.002543 -0.004162 -0.000167 -0.008026 14 H 0.002543 -0.004162 0.000035 -0.000140 -0.008026 -0.000167 13 14 1 C -0.051529 0.003777 2 C 0.003777 -0.051529 3 C 0.000278 0.361438 4 C 0.005068 -0.035830 5 C -0.035830 0.005068 6 C 0.361438 0.000278 7 H 0.000035 0.002543 8 H -0.000140 -0.004162 9 H 0.002543 0.000035 10 H -0.004162 -0.000140 11 H -0.000167 -0.008026 12 H -0.008026 -0.000167 13 H 0.600692 0.000013 14 H 0.000013 0.600692 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.149503 8 H 0.139524 9 H 0.149503 10 H 0.139524 11 H 0.122730 12 H 0.122730 13 H 0.126011 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009696 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609443955D+02 E-N=-9.769113317294D+02 KE= 2.310703020290D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408895 1.816892 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561525 48 V 0.648332 1.998516 49 V 0.661960 2.269029 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671702 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192684 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007152 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703020290D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H8|CYP15|22-Jan- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-0.302409998,-0.105 1709424,0.04067361|C,-0.3019162956,-1.5774354974,-0.4098909785|C,-1.61 0614157,-2.265215156,-0.091809752|C,-2.7573801174,-1.5660636026,-0.065 9287621|C,-2.7578660027,-0.1181904428,-0.3032857689|C,-1.6115694312,0. 581730492,-0.2774060405|H,-0.1361019329,-1.6297152832,-1.4997595302|H, 0.5401065581,-2.1087540219,0.0491590181|H,-0.1366297613,-0.0527801815, 1.130542006|H,0.539255733,0.4267125596,-0.4183770656|H,-3.7079129367,- 2.0639041486,0.112577321|H,-3.7087328423,0.3790121359,-0.4817910192|H, -1.6139656445,1.6602799186,-0.4196173648|H,-1.6122865116,-3.3437659898 ,0.0504013267||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD =2.605e-009|RMSF=7.563e-006|Dipole=0.1485154,0.0000498,-0.0000002|Quad rupole=1.1522416,0.8934761,-2.0457177,0.0000868,0.0001183,-0.3573345|P G=C01 [X(C6H8)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 5 minutes 35.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:29:09 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: "H:\Transition structures\Exercise_2_cyclohexadiene_B3YLP_CPYX.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.302409998,-0.1051709424,0.04067361 C,0,-0.3019162956,-1.5774354974,-0.4098909785 C,0,-1.610614157,-2.265215156,-0.091809752 C,0,-2.7573801174,-1.5660636026,-0.0659287621 C,0,-2.7578660027,-0.1181904428,-0.3032857689 C,0,-1.6115694312,0.581730492,-0.2774060405 H,0,-0.1361019329,-1.6297152832,-1.4997595302 H,0,0.5401065581,-2.1087540219,0.0491590181 H,0,-0.1366297613,-0.0527801815,1.130542006 H,0,0.539255733,0.4267125596,-0.4183770656 H,0,-3.7079129367,-2.0639041486,0.112577321 H,0,-3.7087328423,0.3790121359,-0.4817910192 H,0,-1.6139656445,1.6602799186,-0.4196173648 H,0,-1.6122865116,-3.3437659898,0.0504013267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.9451 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 108.4323 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 105.9697 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9048 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.5317 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.9451 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 108.4323 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 110.8645 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.9697 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 118.6676 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 120.8079 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7151 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 120.7261 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 118.5487 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 118.5487 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.7261 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 118.6676 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.8079 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -42.2171 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 78.0635 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -165.8783 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 78.0635 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,7) -161.656 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,8) -45.5978 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -165.8783 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -45.5978 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) 70.4605 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 30.0857 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -153.8573 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,5) -90.8342 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,13) 85.2228 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,5) 153.2283 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,13) -30.7147 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 30.0857 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) -153.8573 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -90.8342 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,14) 85.2227 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,4) 153.2283 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -30.7147 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -1.9342 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 176.8888 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) -177.9059 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,11) 0.917 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -13.7962 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) 167.3556 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 167.3556 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) -11.4925 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.9342 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) -177.9059 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 176.8888 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) 0.917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302410 -0.105171 0.040674 2 6 0 -0.301916 -1.577435 -0.409891 3 6 0 -1.610614 -2.265215 -0.091810 4 6 0 -2.757380 -1.566064 -0.065929 5 6 0 -2.757866 -0.118190 -0.303286 6 6 0 -1.611569 0.581730 -0.277406 7 1 0 -0.136102 -1.629715 -1.499760 8 1 0 0.540107 -2.108754 0.049159 9 1 0 -0.136630 -0.052780 1.130542 10 1 0 0.539256 0.426713 -0.418377 11 1 0 -3.707913 -2.063904 0.112577 12 1 0 -3.708733 0.379012 -0.481791 13 1 0 -1.613966 1.660280 -0.419617 14 1 0 -1.612287 -3.343766 0.050401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 2.173667 1.103649 2.135502 2.988481 3.254213 8 H 2.173534 1.096371 2.161007 3.343827 3.868227 9 H 1.103649 2.173667 2.926028 3.254213 2.988481 10 H 1.096371 2.173534 3.460500 3.868228 3.343827 11 H 3.929282 3.480005 2.116828 1.087760 2.204843 12 H 3.480005 3.929282 3.397959 2.204843 1.087760 13 H 2.246967 3.493475 3.939160 3.441189 2.117781 14 H 3.493475 2.246967 1.087887 2.117781 3.441189 6 7 8 9 10 6 C 0.000000 7 H 2.926029 0.000000 8 H 3.460500 1.756669 0.000000 9 H 2.135502 3.066792 2.419585 0.000000 10 H 2.161007 2.419585 2.578213 1.756669 0.000000 11 H 3.397959 3.942840 4.248730 4.223143 4.952123 12 H 2.116828 4.223143 4.952123 3.942839 4.248730 13 H 1.087887 3.764951 4.366394 2.742278 2.481542 14 H 3.939160 2.742278 2.481542 3.764951 4.366394 11 12 13 14 11 H 0.000000 12 H 2.514183 0.000000 13 H 4.305507 2.456331 0.000000 14 H 2.456331 4.305507 5.026072 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195264 -0.731482 -0.239955 2 6 0 1.195265 0.731481 0.239955 3 6 0 -0.113664 1.425044 -0.064321 4 6 0 -1.260195 0.726165 -0.104181 5 6 0 -1.260196 -0.726164 0.104181 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361062 0.762016 1.330652 8 1 0 2.037109 1.272153 -0.208376 9 1 0 1.361061 -0.762017 -1.330652 10 1 0 2.037108 -1.272155 0.208376 11 1 0 -2.210895 1.227157 -0.272704 12 1 0 -2.210896 -1.227155 0.272705 13 1 0 -0.115700 -2.506221 0.184940 14 1 0 -0.115698 2.506222 -0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411558 2.6739994 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258721543332 -1.382300025564 -0.453448338459 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 2.258721543332 -1.382300025564 -0.453448338459 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 2.258721543332 -1.382300025564 -0.453448338459 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258721543332 -1.382300025564 -0.453448338459 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.258722707673 1.382298178986 0.453448426444 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 2.258722707673 1.382298178986 0.453448426444 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 2.258722707673 1.382298178986 0.453448426444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.258722707673 1.382298178986 0.453448426444 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214793553306 2.692942311398 -0.121548199768 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 -0.214793553306 2.692942311398 -0.121548199768 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 -0.214793553306 2.692942311398 -0.121548199768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214793553306 2.692942311398 -0.121548199768 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.381424344092 1.372253266027 -0.196874194708 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 -2.381424344092 1.372253266027 -0.196874194708 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 -2.381424344092 1.372253266027 -0.196874194708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.381424344092 1.372253266027 -0.196874194708 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.381425459938 -1.372251289325 0.196874148451 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 -2.381425459938 -1.372251289325 0.196874148451 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 -2.381425459938 -1.372251289325 0.196874148451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.381425459938 -1.372251289325 0.196874148451 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214795816108 -2.692942235926 0.121548093946 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 -0.214795816108 -2.692942235926 0.121548093946 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 -0.214795816108 -2.692942235926 0.121548093946 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214795816108 -2.692942235926 0.121548093946 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.572034463047 1.440001827637 2.514566953287 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 2.572034463047 1.440001827637 2.514566953287 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.849578285303 2.404020294122 -0.393773570969 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 3.849578285303 2.404020294122 -0.393773570969 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.572032803081 -1.440003412765 -2.514566913677 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 2.572032803081 -1.440003412765 -2.514566913677 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.849576463023 -2.404023634689 0.393773145877 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 3.849576463023 -2.404023634689 0.393773145877 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.177986383023 2.318989761273 -0.515336627685 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 -4.177986383023 2.318989761273 -0.515336627685 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.177988247842 -2.318986218190 0.515337033430 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 -4.177988247842 -2.318986218190 0.515337033430 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.218640892129 -4.736072150417 0.349486398342 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 -0.218640892129 -4.736072150417 0.349486398342 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.218636956828 4.736072299454 -0.349486034048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.218636956828 4.736072299454 -0.349486034048 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 218.5609443955 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: "H:\Transition structures\Exercise_2_cyclohexadiene_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.17D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 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 0.70173 0.70184 -0.02279 -0.02494 0.00257 2 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 3 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 6 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 7 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 13 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 14 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 15 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 16 2 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 17 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 18 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 19 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 20 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 22 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 23 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 24 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 25 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 28 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 29 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 30 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 31 3 C 1S 0.02271 -0.02480 0.69248 -0.69399 -0.11409 32 2S 0.00084 -0.00113 0.03445 -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 -0.01050 0.01072 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 0.00112 -0.00184 0.11376 -0.10148 0.69262 47 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 48 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 49 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 50 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 51 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 52 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 53 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 54 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 55 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 57 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 58 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 59 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 60 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 61 5 C 1S 0.00112 0.00184 0.11372 0.10153 0.69261 62 2S -0.00011 0.00020 0.00516 0.00470 0.03442 63 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 64 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 65 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 67 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 68 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 69 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 70 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 71 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 72 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 75 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 76 6 C 1S 0.02271 0.02480 0.69216 0.69430 -0.11409 77 2S 0.00084 0.00113 0.03443 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 -0.00006 -0.00022 -0.00025 0.00008 0.00000 92 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 93 8 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 94 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 95 9 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 96 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 102 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 103 13 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 104 2S 0.00037 0.00020 0.00095 0.00109 0.00008 105 14 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 106 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00186 -0.08894 -0.11096 0.06272 -0.10245 2 2S 0.00027 0.16567 0.21507 -0.12107 0.20646 3 2PX 0.00004 -0.03693 0.02490 0.04252 0.01910 4 2PY 0.00000 0.01987 0.04045 0.06396 -0.09801 5 2PZ 0.00001 0.01382 0.01052 -0.00032 -0.04015 6 3S -0.00313 0.13095 0.18364 -0.10490 0.20506 7 3PX 0.00096 -0.00843 0.01144 0.00690 0.00975 8 3PY -0.00038 0.00474 0.00567 0.01380 -0.03514 9 3PZ -0.00051 -0.00131 0.00140 0.00217 -0.01682 10 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 11 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 12 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 13 4XY 0.00000 0.00029 -0.00218 -0.00385 -0.00312 14 4XZ 0.00002 -0.00126 0.00145 0.00135 0.00163 15 4YZ -0.00004 0.00109 0.00195 0.00305 -0.00532 16 2 C 1S -0.00186 -0.08894 -0.11096 -0.06272 0.10245 17 2S -0.00027 0.16567 0.21507 0.12107 -0.20646 18 2PX -0.00004 -0.03693 0.02490 -0.04252 -0.01910 19 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 20 2PZ 0.00001 -0.01382 -0.01052 -0.00032 -0.04015 21 3S 0.00313 0.13095 0.18364 0.10490 -0.20506 22 3PX -0.00096 -0.00843 0.01144 -0.00690 -0.00975 23 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 24 3PZ -0.00051 0.00131 -0.00140 0.00217 -0.01682 25 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 26 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 27 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 28 4XY 0.00000 -0.00029 0.00218 -0.00385 -0.00312 29 4XZ 0.00002 0.00126 -0.00145 0.00135 0.00163 30 4YZ 0.00004 0.00109 0.00195 -0.00305 0.00532 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 -0.69476 -0.09472 0.10589 -0.07316 -0.07804 47 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 48 2PX -0.00018 0.05350 0.00091 0.06342 0.00987 49 2PY 0.00030 -0.02014 0.03760 0.08558 0.09619 50 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 51 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 52 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02713 53 3PY -0.00300 -0.00393 0.00713 0.02163 0.03018 54 3PZ 0.00070 0.00060 -0.00036 -0.00231 -0.00820 55 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 56 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 57 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 58 4XY -0.00015 0.00048 0.00095 0.00506 -0.00048 59 4XZ 0.00001 0.00140 -0.00130 0.00131 0.00073 60 4YZ 0.00008 -0.00181 0.00267 0.00033 0.00010 61 5 C 1S 0.69476 -0.09472 0.10589 0.07315 0.07804 62 2S 0.03505 0.18077 -0.20690 -0.14546 -0.15889 63 2PX 0.00018 0.05350 0.00091 -0.06342 -0.00987 64 2PY 0.00030 0.02014 -0.03760 0.08558 0.09619 65 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 66 3S -0.01718 0.11809 -0.15157 -0.09249 -0.11541 67 3PX -0.00370 0.00463 0.00865 0.01138 0.02713 68 3PY -0.00300 0.00393 -0.00713 0.02163 0.03018 69 3PZ 0.00070 -0.00060 0.00036 -0.00231 -0.00820 70 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 71 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 72 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 73 4XY -0.00015 -0.00048 -0.00095 0.00506 -0.00048 74 4XZ 0.00001 -0.00140 0.00130 0.00131 0.00073 75 4YZ -0.00008 -0.00181 0.00267 -0.00033 -0.00010 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 -0.02380 -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 -0.00009 0.04333 0.06717 0.03748 -0.09614 92 2S 0.00010 0.00153 0.01503 0.00566 -0.03500 93 8 H 1S -0.00007 0.04002 0.07234 0.03993 -0.09785 94 2S -0.00016 0.00579 0.01531 0.00892 -0.03809 95 9 H 1S 0.00009 0.04333 0.06717 -0.03748 0.09614 96 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 97 10 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 98 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 99 11 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 100 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 101 12 H 1S -0.00029 0.03726 -0.06327 -0.04174 -0.07658 102 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 103 13 H 1S 0.00006 0.03672 -0.00650 -0.07585 -0.00979 104 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00454 105 14 H 1S -0.00006 0.03672 -0.00650 0.07585 0.00979 106 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 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 0.03849 -0.00455 0.04037 -0.02259 0.00007 2 2S -0.07885 0.00989 -0.08100 0.04705 0.00179 3 2PX -0.09859 0.13694 -0.06884 0.10857 -0.18064 4 2PY -0.08225 -0.07746 -0.02245 -0.09327 -0.15796 5 2PZ 0.00497 -0.00949 0.17158 0.22187 -0.03407 6 3S -0.07252 0.01267 -0.10691 0.06383 0.00602 7 3PX -0.03952 0.05880 -0.02992 0.04169 -0.07501 8 3PY -0.02275 -0.03690 -0.01165 -0.04877 -0.07797 9 3PZ 0.00137 0.00407 0.07109 0.09956 -0.00925 10 4XX 0.00663 -0.00193 0.00417 0.00477 0.00050 11 4YY -0.00090 0.00248 0.00679 -0.00311 -0.00094 12 4ZZ -0.00283 0.00351 -0.00795 -0.00463 -0.00034 13 4XY 0.00592 0.00149 0.00702 -0.01085 0.00415 14 4XZ -0.00340 0.00444 -0.00032 0.00537 -0.00360 15 4YZ -0.00281 -0.00318 0.00237 -0.00069 -0.00230 16 2 C 1S 0.03849 -0.00455 -0.04037 0.02259 0.00007 17 2S -0.07885 0.00989 0.08100 -0.04705 0.00179 18 2PX -0.09859 0.13695 0.06884 -0.10857 -0.18064 19 2PY 0.08225 0.07746 -0.02245 -0.09327 0.15796 20 2PZ -0.00497 0.00949 0.17158 0.22187 0.03407 21 3S -0.07252 0.01267 0.10691 -0.06383 0.00602 22 3PX -0.03952 0.05880 0.02992 -0.04169 -0.07501 23 3PY 0.02275 0.03690 -0.01165 -0.04877 0.07797 24 3PZ -0.00137 -0.00407 0.07109 0.09956 0.00925 25 4XX 0.00663 -0.00193 -0.00417 -0.00477 0.00050 26 4YY -0.00090 0.00248 -0.00679 0.00311 -0.00094 27 4ZZ -0.00283 0.00351 0.00795 0.00463 -0.00034 28 4XY -0.00592 -0.00149 0.00702 -0.01085 -0.00415 29 4XZ 0.00340 -0.00444 -0.00032 0.00537 0.00360 30 4YZ -0.00281 -0.00318 -0.00237 0.00069 -0.00230 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 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92 93 94 95 V V V V V Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S -0.00101 0.04190 -0.03239 0.02562 0.04403 2 2S -0.06171 0.11257 0.05895 0.16530 0.13592 3 2PX -0.02547 0.10762 -0.08990 0.09219 0.06132 4 2PY -0.05200 0.03668 0.04378 0.11968 -0.11817 5 2PZ -0.00860 -0.04705 0.06213 -0.01829 -0.03562 6 3S -0.00290 -1.12369 0.44886 -0.84687 -1.92475 7 3PX -0.30003 0.62019 -0.26224 0.51361 0.36670 8 3PY 0.38329 0.23137 -0.15268 -0.04276 -0.54783 9 3PZ -0.40660 -0.25495 0.00796 0.06204 -0.35185 10 4XX -0.21036 -0.40139 0.16581 -0.20751 0.14768 11 4YY -0.25055 0.17351 0.14134 -0.01120 -0.25363 12 4ZZ 0.46894 0.27004 -0.41052 0.22410 0.16894 13 4XY 0.22226 -0.09564 0.55698 -0.12135 0.02597 14 4XZ -0.46916 0.13593 0.05903 -0.02541 0.03976 15 4YZ 0.34303 0.06201 0.13891 -0.06317 -0.21297 16 2 C 1S -0.00101 0.04190 0.03239 0.02562 -0.04403 17 2S -0.06171 0.11257 -0.05895 0.16530 -0.13592 18 2PX -0.02547 0.10762 0.08990 0.09219 -0.06132 19 2PY 0.05200 -0.03668 0.04378 -0.11968 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-0.04521 -0.18408 0.47834 1.51782 -0.76031 54 3PZ 0.14127 -0.05021 0.03188 -0.18301 0.17172 55 4XX 0.43870 -0.12545 0.52426 0.62322 -0.35854 56 4YY -0.17996 -0.18100 -0.26213 -0.51648 0.48602 57 4ZZ -0.31662 0.24978 -0.17406 -0.05167 -0.32931 58 4XY 0.20399 -0.44653 0.15823 0.51974 0.64362 59 4XZ 0.11672 -0.06723 0.11406 -0.02468 -0.09505 60 4YZ 0.03522 -0.15388 0.02042 0.11120 -0.10127 61 5 C 1S 0.04302 0.02456 -0.02477 -0.00566 0.06885 62 2S 0.17456 -0.14720 0.12654 -0.13323 -0.12439 63 2PX -0.12399 -0.37527 0.23975 -0.30254 -0.09641 64 2PY 0.13870 0.31755 -0.01363 0.35998 -0.04083 65 2PZ 0.01317 -0.00275 -0.03286 -0.01329 0.02556 66 3S -2.09032 -0.94232 1.05510 0.01379 -2.08179 67 3PX -1.34354 -0.45166 0.44032 -0.82546 -0.83756 68 3PY -0.04520 0.18408 -0.47834 1.51782 -0.76031 69 3PZ 0.14127 0.05021 -0.03188 -0.18301 0.17172 70 4XX -0.43870 -0.12544 0.52426 -0.62322 0.35854 71 4YY 0.17996 -0.18101 -0.26213 0.51648 -0.48602 72 4ZZ 0.31662 0.24978 -0.17406 0.05167 0.32931 73 4XY 0.20400 0.44653 -0.15823 0.51974 0.64362 74 4XZ 0.11672 0.06723 -0.11406 -0.02468 -0.09505 75 4YZ -0.03522 -0.15388 0.02042 -0.11120 0.10127 76 6 C 1S -0.05540 -0.04867 -0.01040 -0.00075 -0.04235 77 2S -0.03658 0.17422 -0.02885 0.20469 0.07118 78 2PX -0.14508 -0.26493 0.33604 -0.40732 -0.19730 79 2PY 0.19885 0.19957 -0.07904 0.19572 0.08635 80 2PZ -0.01228 -0.01304 -0.02647 0.02101 0.00513 81 3S 2.47000 1.09083 -0.24735 0.62009 1.60217 82 3PX -0.07867 -0.46491 1.06728 -1.32641 0.20357 83 3PY 0.93128 0.43687 -0.04527 -0.01371 0.79285 84 3PZ -0.17283 -0.04091 -0.09425 0.26720 -0.12217 85 4XX 0.20734 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 0.10218 0.02277 91 7 H 1S -0.06626 -0.01483 -0.01268 0.03113 -0.01736 92 2S 0.02651 0.05399 -0.02063 0.00312 -0.02254 93 8 H 1S -0.10333 -0.08783 -0.07748 0.01833 0.04307 94 2S -0.03958 0.02027 -0.02455 -0.00970 -0.14329 95 9 H 1S 0.06626 -0.01483 -0.01268 -0.03113 0.01736 96 2S -0.02651 0.05399 -0.02063 -0.00312 0.02254 97 10 H 1S 0.10333 -0.08783 -0.07748 -0.01833 -0.04307 98 2S 0.03958 0.02027 -0.02455 0.00970 0.14329 99 11 H 1S -0.07208 -0.08629 -0.15646 0.02818 0.29325 100 2S 0.27401 -0.03584 0.10992 -0.01451 0.08908 101 12 H 1S 0.07208 -0.08629 -0.15646 -0.02818 -0.29325 102 2S -0.27401 -0.03584 0.10992 0.01451 -0.08908 103 13 H 1S -0.14757 0.19990 0.17535 -0.03479 0.22476 104 2S 0.24601 -0.02001 -0.08335 -0.02742 0.03529 105 14 H 1S 0.14757 0.19990 0.17535 0.03479 -0.22476 106 2S -0.24601 -0.02001 -0.08335 0.02742 -0.03529 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24994 2 2S 0.56275 -0.45019 1.48976 -1.14852 1.36345 3 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 4 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 5 2PZ 0.00275 -0.02216 0.01154 0.00910 -0.02084 6 3S 0.30116 -0.59238 1.05837 -1.36809 1.65952 7 3PX 0.09426 -0.02885 0.00747 0.27254 0.00209 8 3PY -0.08626 -0.16052 -0.09274 0.05034 0.12195 9 3PZ 0.07184 0.04363 -0.03896 0.06535 0.01082 10 4XX -0.31970 0.24234 -1.00337 0.93026 -0.91209 11 4YY -0.31004 0.37257 -0.91112 0.77930 -1.07318 12 4ZZ -0.35849 0.38354 -1.05724 0.78602 -0.94061 13 4XY 0.04584 -0.07324 0.03003 0.10513 -0.00160 14 4XZ -0.01899 0.03493 -0.02542 -0.04737 -0.00440 15 4YZ 0.00736 0.03446 0.03374 -0.07517 -0.06835 16 2 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 17 2S 0.56275 0.45019 1.48976 -1.14852 -1.36345 18 2PX -0.04827 -0.04791 0.01424 -0.08877 -0.02109 19 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 20 2PZ -0.00275 -0.02216 -0.01154 -0.00910 -0.02084 21 3S 0.30116 0.59238 1.05837 -1.36809 -1.65952 22 3PX 0.09426 0.02885 0.00747 0.27254 -0.00209 23 3PY 0.08626 -0.16052 0.09274 -0.05034 0.12195 24 3PZ -0.07184 0.04363 0.03896 -0.06535 0.01082 25 4XX -0.31970 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0.00713 -0.03446 0.01930 -0.00297 46 4 C 1S -0.27963 -0.13919 0.17575 0.08569 -0.24333 47 2S 1.84344 0.90976 -0.92897 -0.44108 1.43541 48 2PX 0.00396 0.10345 0.15546 0.14678 -0.11659 49 2PY -0.04557 0.14528 0.06797 0.10166 0.06251 50 2PZ 0.00596 -0.00226 0.00575 0.00666 -0.03071 51 3S 0.62374 0.40993 -0.88282 -0.77979 1.70170 52 3PX -0.03368 0.00591 -0.25715 -0.25135 0.31456 53 3PY 0.02298 -0.16194 -0.04601 -0.03369 -0.16259 54 3PZ -0.00461 0.00351 -0.04075 -0.03647 0.05839 55 4XX -1.12497 -0.42554 0.75035 0.44641 -1.00282 56 4YY -0.99224 -0.60424 0.59778 0.35784 -1.16254 57 4ZZ -1.08017 -0.55318 0.67230 0.29697 -0.90421 58 4XY 0.00402 0.05636 0.08099 0.12157 -0.10933 59 4XZ -0.00990 -0.00127 0.00351 0.01644 0.01258 60 4YZ -0.02032 0.02239 0.02345 0.01155 0.02996 61 5 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 62 2S 1.84344 -0.90976 -0.92897 -0.44108 -1.43541 63 2PX 0.00396 -0.10345 0.15546 0.14678 0.11659 64 2PY 0.04557 0.14528 -0.06797 -0.10166 0.06251 65 2PZ -0.00596 -0.00226 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0.07922 0.12058 0.07728 0.08244 -0.02683 106 2S -0.12292 -0.22120 -0.09179 -0.12081 0.00691 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.24732 2 2S 1.28129 3 2PX 0.05883 4 2PY -0.01889 5 2PZ -0.04634 6 3S 2.45932 7 3PX -0.23203 8 3PY 0.19084 9 3PZ 0.16296 10 4XX -0.99266 11 4YY -1.08152 12 4ZZ -0.87873 13 4XY -0.08129 14 4XZ 0.01537 15 4YZ -0.03348 16 2 C 1S 0.24732 17 2S -1.28129 18 2PX -0.05883 19 2PY -0.01889 20 2PZ -0.04634 21 3S -2.45932 22 3PX 0.23203 23 3PY 0.19084 24 3PZ 0.16297 25 4XX 0.99266 26 4YY 1.08152 27 4ZZ 0.87873 28 4XY -0.08129 29 4XZ 0.01537 30 4YZ 0.03348 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 0.20181 47 2S -1.09517 48 2PX 0.15666 49 2PY -0.02337 50 2PZ 0.01228 51 3S -2.08012 52 3PX -0.55752 53 3PY 0.36124 54 3PZ -0.08319 55 4XX 0.86512 56 4YY 1.01231 57 4ZZ 0.71546 58 4XY 0.14876 59 4XZ -0.00524 60 4YZ -0.04613 61 5 C 1S -0.20181 62 2S 1.09517 63 2PX -0.15666 64 2PY -0.02337 65 2PZ 0.01228 66 3S 2.08012 67 3PX 0.55752 68 3PY 0.36124 69 3PZ -0.08319 70 4XX -0.86512 71 4YY -1.01231 72 4ZZ -0.71546 73 4XY 0.14876 74 4XZ -0.00524 75 4YZ 0.04613 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 0.03138 92 2S 0.22426 93 8 H 1S 0.00601 94 2S 0.30359 95 9 H 1S -0.03138 96 2S -0.22426 97 10 H 1S -0.00601 98 2S -0.30359 99 11 H 1S -0.06611 100 2S 0.04924 101 12 H 1S 0.06611 102 2S -0.04924 103 13 H 1S -0.03558 104 2S 0.08995 105 14 H 1S 0.03558 106 2S -0.08995 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05057 2 2S -0.05344 0.30585 3 2PX -0.00246 0.00256 0.39556 4 2PY 0.00077 0.00211 -0.00743 0.38813 5 2PZ 0.00108 0.00031 0.00385 -0.00493 0.40177 6 3S -0.18477 0.28063 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0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 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 0.52574 92 2S 0.32476 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.53225 104 2S 0.34174 105 14 H 1S 0.53225 106 2S 0.34174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934232 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435981 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435981 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934231 7 H -0.036899 0.359874 -0.041263 -0.007369 0.003809 0.001472 8 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 9 H 0.359874 -0.036899 0.001472 0.003809 -0.007369 -0.041263 10 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 11 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 12 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 13 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 14 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 7 8 9 10 11 12 1 C -0.036899 -0.032908 0.359874 0.364904 -0.000093 0.006482 2 C 0.359874 0.364904 -0.036899 -0.032908 0.006482 -0.000093 3 C -0.041263 -0.029602 0.001472 0.003799 -0.050021 0.005827 4 C -0.007369 0.003142 0.003809 0.000777 0.361585 -0.047882 5 C 0.003809 0.000777 -0.007369 0.003142 -0.047882 0.361585 6 C 0.001472 0.003799 -0.041263 -0.029602 0.005827 -0.050021 7 H 0.606490 -0.037742 0.006698 -0.006978 -0.000178 0.000007 8 H -0.037742 0.599606 -0.006978 -0.000081 -0.000148 0.000009 9 H 0.006698 -0.006978 0.606490 -0.037742 0.000007 -0.000178 10 H -0.006978 -0.000081 -0.037742 0.599606 0.000009 -0.000148 11 H -0.000178 -0.000148 0.000007 0.000009 0.614979 -0.005102 12 H 0.000007 0.000009 -0.000178 -0.000148 -0.005102 0.614979 13 H 0.000035 -0.000140 0.002543 -0.004162 -0.000167 -0.008026 14 H 0.002543 -0.004162 0.000035 -0.000140 -0.008026 -0.000167 13 14 1 C -0.051529 0.003777 2 C 0.003777 -0.051529 3 C 0.000278 0.361438 4 C 0.005068 -0.035830 5 C -0.035830 0.005068 6 C 0.361438 0.000278 7 H 0.000035 0.002543 8 H -0.000140 -0.004162 9 H 0.002543 0.000035 10 H -0.004162 -0.000140 11 H -0.000167 -0.008026 12 H -0.008026 -0.000167 13 H 0.600692 0.000013 14 H 0.000013 0.600692 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.149503 8 H 0.139524 9 H 0.149503 10 H 0.139524 11 H 0.122729 12 H 0.122729 13 H 0.126011 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009697 2 C -0.009697 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 APT charges: 1 1 C 0.103924 2 C 0.103924 3 C -0.029413 4 C 0.000927 5 C 0.000927 6 C -0.029413 7 H -0.043327 8 H -0.031001 9 H -0.043327 10 H -0.031001 11 H 0.001357 12 H 0.001357 13 H -0.002467 14 H -0.002467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C 0.029596 3 C -0.031880 4 C 0.002284 5 C 0.002284 6 C -0.031880 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609443955D+02 E-N=-9.769113303262D+02 KE= 2.310703016437D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408895 1.816892 38 V 0.482373 1.628604 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105783 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561525 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578702 54 V 0.850222 2.671702 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192684 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007152 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764997 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703016437D+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 --- -12.5878 -7.8221 -4.9410 -0.0006 0.0002 0.0003 Low frequencies --- 189.1885 300.9961 480.9315 Diagonal vibrational polarizability: 0.9949457 1.1421440 3.9889883 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 -- 189.1885 300.9956 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 2 6 -0.04 -0.05 0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 3 6 0.02 -0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 4 6 0.02 -0.01 -0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 5 6 0.02 0.01 0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 6 6 0.02 0.01 0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 7 1 -0.29 -0.28 0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 8 1 0.07 0.00 0.41 0.07 0.00 0.29 0.09 0.00 -0.19 9 1 -0.29 0.28 -0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 10 1 0.07 0.00 -0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 11 1 0.04 -0.04 -0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 12 1 0.04 0.04 0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 13 1 0.06 0.03 0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 14 1 0.06 -0.03 -0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 4 5 6 A A A Frequencies -- 519.3754 572.5834 674.7484 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 2 6 0.01 0.02 0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 3 6 -0.03 0.00 0.15 0.00 0.34 0.01 -0.04 0.01 0.06 4 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 5 6 0.00 0.02 0.17 0.21 -0.03 0.03 0.05 0.04 0.02 6 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 7 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 8 1 -0.13 0.05 -0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 9 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 10 1 -0.13 -0.05 0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 11 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 12 1 0.04 0.08 0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 13 1 -0.01 0.02 0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 14 1 -0.01 -0.02 -0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 7 8 9 A A A Frequencies -- 765.2533 781.6814 858.7739 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 2 6 -0.01 -0.03 0.09 0.00 0.01 0.03 0.20 0.16 0.06 3 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 4 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 5 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 6 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 7 1 0.22 0.42 0.03 0.10 0.00 0.01 -0.05 0.04 0.10 8 1 -0.13 -0.16 -0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 9 1 -0.22 0.42 0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 10 1 0.13 -0.16 -0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 11 1 -0.13 0.06 0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 12 1 0.13 0.06 0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 13 1 -0.07 -0.02 0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 14 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 10 11 12 A A A Frequencies -- 938.2284 971.2256 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 0.03 0.03 0.09 0.04 -0.03 0.02 0.00 2 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 0.03 0.02 0.00 3 6 -0.08 0.14 -0.03 0.05 0.09 0.00 -0.01 -0.03 0.07 4 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 -0.02 0.01 -0.08 5 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 0.02 0.01 -0.08 6 6 0.08 0.14 -0.03 0.05 -0.09 0.00 0.01 -0.03 0.07 7 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 0.02 -0.08 0.01 8 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 0.01 0.08 0.05 9 1 -0.13 -0.16 0.03 0.05 0.12 0.04 -0.02 -0.08 0.01 10 1 -0.33 -0.34 0.04 0.11 0.19 0.02 -0.01 0.08 0.05 11 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 -0.07 0.12 0.51 12 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 0.07 0.12 0.51 13 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 -0.06 -0.09 -0.43 14 1 -0.23 0.15 -0.05 0.42 0.11 0.11 0.06 -0.09 -0.43 13 14 15 A A A Frequencies -- 989.2772 1012.6116 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.17 -0.09 0.03 0.02 0.01 0.18 2 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 0.02 -0.01 -0.18 3 6 -0.01 0.01 0.05 -0.01 0.17 0.01 -0.01 -0.01 0.10 4 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 0.01 -0.02 0.00 5 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 0.01 0.02 0.00 6 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 -0.01 0.01 -0.10 7 1 0.06 -0.04 0.00 0.09 0.21 -0.02 -0.48 -0.12 -0.09 8 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 0.28 -0.02 0.29 9 1 0.06 0.04 0.00 -0.09 0.21 -0.02 -0.48 0.12 0.09 10 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 0.28 0.02 -0.29 11 1 -0.07 0.05 0.56 0.14 -0.04 0.30 0.04 -0.01 -0.14 12 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 0.04 0.01 0.14 13 1 0.04 0.04 0.39 0.00 0.14 -0.21 -0.02 0.04 0.14 14 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 -0.02 -0.04 -0.14 16 17 18 A A A Frequencies -- 1078.0504 1182.5798 1201.1933 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 2 6 0.06 -0.13 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.05 3 6 -0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 4 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 5 6 -0.01 0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 -0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 7 1 0.21 -0.26 -0.04 0.05 -0.01 0.01 -0.37 0.47 0.00 8 1 0.18 -0.38 -0.09 0.16 -0.30 -0.04 0.20 -0.23 0.05 9 1 0.21 0.26 0.04 0.05 0.01 -0.01 0.37 0.47 0.00 10 1 0.18 0.38 0.09 0.16 0.30 0.04 -0.20 -0.23 0.05 11 1 -0.16 -0.34 -0.04 0.22 0.39 -0.03 -0.04 -0.07 -0.05 12 1 -0.16 0.34 0.04 0.22 -0.39 0.03 0.04 -0.07 -0.05 13 1 -0.16 -0.05 -0.04 -0.42 0.02 0.04 -0.13 -0.01 -0.07 14 1 -0.16 0.05 0.04 -0.42 -0.02 -0.04 0.13 -0.01 -0.07 19 20 21 A A A Frequencies -- 1213.4661 1280.9256 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 2 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 3 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 -0.05 -0.01 -0.01 4 6 0.02 0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 5 6 -0.02 0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 6 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 7 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 8 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 9 1 0.05 0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 10 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 -0.03 11 1 0.21 0.37 -0.05 0.13 0.19 0.00 0.16 0.30 -0.03 12 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 -0.03 13 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 14 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 0.04 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0629 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 2 6 0.05 -0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 3 6 -0.03 0.03 0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 4 6 0.02 0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 5 6 0.02 -0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 6 6 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 7 1 -0.26 0.59 0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 8 1 -0.12 0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 9 1 -0.26 -0.59 -0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 10 1 -0.12 -0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 11 1 0.06 0.08 -0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 12 1 0.06 -0.08 0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 13 1 -0.13 -0.02 0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 14 1 -0.13 0.02 -0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4702 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 2 6 -0.04 -0.03 -0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 4 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 5 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 7 1 0.42 0.24 -0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 8 1 0.16 0.10 0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 9 1 -0.42 0.24 -0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 10 1 -0.16 0.10 0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 11 1 0.01 0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 12 1 -0.01 0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 13 1 0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 14 1 -0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 28 29 30 A A A Frequencies -- 1724.2951 2979.8666 2991.0238 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 2 6 -0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 3 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.01 0.01 0.10 0.02 0.69 0.09 0.01 0.68 8 1 -0.12 0.03 -0.11 0.04 0.03 -0.04 0.13 0.08 -0.09 9 1 0.07 -0.01 0.01 0.10 -0.02 -0.69 -0.09 0.01 0.68 10 1 0.12 0.03 -0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 11 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.25 0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 -0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3075.6360 3075.9602 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 8 1 0.52 0.33 -0.29 0.54 0.35 -0.29 0.02 0.01 -0.01 9 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 10 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 -0.02 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 13 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 14 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 4 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 5 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 6 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 11 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 12 1 -0.35 -0.19 0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 13 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 14 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 357.03715 358.00147 674.92208 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: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328043D-43 -43.484069 -100.125769 Total V=0 0.994788D+13 12.997730 29.928380 Vib (Bot) 0.110805D-55 -55.955441 -128.842165 Vib (Bot) 1 0.105820D+01 0.024568 0.056570 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526358 1.211985 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018435 -0.000010484 0.000007227 2 6 0.000018441 0.000010505 -0.000007212 3 6 -0.000016769 -0.000000056 -0.000000854 4 6 0.000007855 -0.000016661 0.000001034 5 6 0.000007835 0.000016682 -0.000001042 6 6 -0.000016763 0.000000013 0.000000822 7 1 -0.000001360 -0.000002015 0.000004241 8 1 -0.000005560 0.000000642 -0.000001004 9 1 -0.000001347 0.000002023 -0.000004230 10 1 -0.000005570 -0.000000653 0.000001002 11 1 -0.000001284 0.000001997 -0.000001828 12 1 -0.000001285 -0.000001996 0.000001838 13 1 -0.000001313 -0.000000249 0.000003148 14 1 -0.000001314 0.000000253 -0.000003141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018441 RMS 0.000007564 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012459 RMS 0.000003243 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018734 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 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R2 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R3 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R4 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R5 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R7 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R8 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A2 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A3 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A7 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A13 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A14 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A15 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A16 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A17 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A18 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A24 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 D1 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D2 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D3 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D4 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D5 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 D6 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D7 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D8 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D9 1.22977 0.00000 0.00000 0.00043 0.00043 1.23019 D10 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D11 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D12 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D13 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D14 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D16 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D17 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D18 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D19 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D20 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D22 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D23 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D24 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D25 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D26 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D27 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D28 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D29 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D30 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D31 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D32 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D33 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.695576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9451 -DE/DX = 0.0 ! ! A4 A(6,1,9) 108.4323 -DE/DX = 0.0 ! ! A5 A(6,1,10) 110.8645 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.9697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.9451 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.4323 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.8645 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9697 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A14 A(2,3,14) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,14) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,11) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,11) 118.5487 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.5487 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.2171 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 78.0635 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -165.8783 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 78.0635 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -161.656 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -45.5978 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -165.8783 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -45.5978 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 70.4605 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0857 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -153.8573 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -90.8342 -DE/DX = 0.0 ! ! D13 D(9,1,6,13) 85.2228 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 153.2283 -DE/DX = 0.0 ! ! D15 D(10,1,6,13) -30.7147 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0857 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -153.8573 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -90.8342 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 85.2227 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 153.2283 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -30.7147 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9342 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 176.8888 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -177.9059 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) 0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7962 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 167.3556 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 167.3556 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -11.4925 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -177.9059 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 176.8888 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C6H8|CYP15|22-Jan- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,-0.302409998,-0.1051709424,0.040673 61|C,-0.3019162956,-1.5774354974,-0.4098909785|C,-1.610614157,-2.26521 5156,-0.091809752|C,-2.7573801174,-1.5660636026,-0.0659287621|C,-2.757 8660027,-0.1181904428,-0.3032857689|C,-1.6115694312,0.581730492,-0.277 4060405|H,-0.1361019329,-1.6297152832,-1.4997595302|H,0.5401065581,-2. 1087540219,0.0491590181|H,-0.1366297613,-0.0527801815,1.130542006|H,0. 539255733,0.4267125596,-0.4183770656|H,-3.7079129367,-2.0639041486,0.1 12577321|H,-3.7087328423,0.3790121359,-0.4817910192|H,-1.6139656445,1. 6602799186,-0.4196173648|H,-1.6122865116,-3.3437659898,0.0504013267||V 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A. COULSON, 1951 Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:31:47 2018.