Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10480. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyc lohexadiene-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -4.4 0.96923 0. C -3.00484 0.96923 0. C -2.3073 2.17698 0. C -3.00496 3.38549 -0.0012 C -4.39978 3.38541 -0.00168 C -5.09738 2.17721 -0.00068 H -4.94976 0.01691 0.00045 H -2.45533 0.01672 0.00132 H -1.20762 2.17706 0.00063 H -2.45476 4.33763 -0.00126 H -4.9499 4.33769 -0.00263 H -6.19699 2.17739 -0.00086 H -4.1382 4.17938 -0.00056 H -2.14116 3.72644 -0.00056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(4,14) 0.9287 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0998 calculate D2E/DX2 analytically ! ! R13 R(5,13) 0.8359 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9808 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0106 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0128 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.993 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9811 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 81.5427 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 120.0249 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 158.4633 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 38.4385 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.0113 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 71.7621 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 119.984 calculate D2E/DX2 analytically ! ! A20 A(11,5,13) 48.2494 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A22 A(1,6,12) 120.008 calculate D2E/DX2 analytically ! ! A23 A(5,6,12) 119.992 calculate D2E/DX2 analytically ! ! A24 L(6,5,13,4,-1) 191.7668 calculate D2E/DX2 analytically ! ! A25 L(6,5,13,4,-2) 180.1325 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9619 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.041 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9964 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) 179.9962 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -0.0151 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) -0.0225 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) -179.9995 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) 179.8806 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -179.9563 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.0311 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) -0.0888 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -179.8846 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) 0.1028 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -0.0171 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 179.9881 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) 179.975 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 0.0007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.400000 0.969231 0.000000 2 6 0 -3.004840 0.969231 0.000000 3 6 0 -2.307302 2.176982 0.000000 4 6 0 -3.004956 3.385491 -0.001199 5 6 0 -4.399781 3.385413 -0.001678 6 6 0 -5.097382 2.177207 -0.000682 7 1 0 -4.949759 0.016914 0.000450 8 1 0 -2.455332 0.016718 0.001315 9 1 0 -1.207622 2.177062 0.000634 10 1 0 -2.454756 4.337634 -0.001258 11 1 0 -4.949903 4.337694 -0.002631 12 1 0 -6.196986 2.177390 -0.000862 13 1 0 -4.138205 4.179381 -0.000564 14 1 0 -2.141161 3.726443 -0.000564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.220808 3.404348 2.713266 1.383660 0.835948 14 H 3.564348 2.889319 1.558343 0.928650 2.284221 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 13 H 2.220073 4.240844 4.489970 3.549310 1.690871 14 H 3.337570 4.652831 3.723006 1.808889 0.686947 11 12 13 14 11 H 0.000000 12 H 2.494420 0.000000 13 H 0.826995 2.871680 0.000000 14 H 2.874485 4.341576 2.047764 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 1.457426 -0.244475 0.000037 2 6 0 0.985350 1.068391 -0.000336 3 6 0 -0.387184 1.316122 0.000153 4 6 0 -1.288346 0.250701 -0.000183 5 6 0 -0.816311 -1.061824 -0.000290 6 6 0 0.556673 -1.309460 0.000217 7 1 0 2.539590 -0.439574 0.000101 8 1 0 1.695744 1.907785 0.000299 9 1 0 -0.759354 2.350910 0.000493 10 1 0 -2.370496 0.446274 0.000143 11 1 0 -1.526279 -1.901716 -0.000563 12 1 0 0.928570 -2.344265 0.000331 13 1 0 -1.651955 -1.084328 0.001198 14 1 0 -1.901466 0.948178 0.000411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5555199 5.2802450 2.7071931 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.754135191911 -0.461990254540 0.000069747510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.862042471288 2.018966372421 -0.000635003026 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.731671668130 2.487110690120 0.000289225730 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.434621533806 0.473755797958 -0.000346758812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.542604709091 -2.006555636343 -0.000547438586 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.051959642244 -2.474520218949 0.000410050417 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.799128979799 -0.830674207404 0.000191237952 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.204492588790 3.605190533175 0.000565609765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.434970408722 4.442576552792 0.000931904534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -4.479587566540 0.843335547955 0.000270226839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.884249368546 -3.593723001652 -0.001063905716 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.754742478676 -4.430018722992 0.000625546710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.121742423594 -2.049083622313 0.002263989061 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.593250646356 1.791796416437 0.000776451465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 136.3876617411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.594858069916 A.U. after 21 cycles NFock= 20 Conv=0.69D-08 -V/T= 1.0299 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.88D-02 Max=1.15D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.47D-03 Max=3.92D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=9.15D-04 Max=7.48D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=2.12D-04 Max=1.47D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=3.73D-05 Max=2.27D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=6.88D-06 Max=5.22D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.00D-06 Max=6.92D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 38 RMS=1.38D-07 Max=7.37D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 10 RMS=1.88D-08 Max=1.17D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=1.80D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.24805 -1.03753 -0.98931 -0.84416 -0.77378 Alpha occ. eigenvalues -- -0.67927 -0.60927 -0.54530 -0.51070 -0.50085 Alpha occ. eigenvalues -- -0.46270 -0.42141 -0.41548 -0.34541 -0.34314 Alpha occ. eigenvalues -- -0.22091 Alpha virt. eigenvalues -- 0.05418 0.10015 0.12023 0.12825 0.13242 Alpha virt. eigenvalues -- 0.16197 0.20896 0.21017 0.21828 0.22858 Alpha virt. eigenvalues -- 0.23729 0.24507 0.24598 0.26105 0.27664 Alpha virt. eigenvalues -- 0.28193 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.24805 -1.03753 -0.98931 -0.84416 -0.77378 1 1 C 1S 0.06040 0.06211 0.48620 0.17640 0.42349 2 1PX -0.05220 -0.03105 -0.12716 -0.03168 0.14491 3 1PY 0.00038 -0.06760 0.03775 -0.30387 0.14771 4 1PZ 0.00000 0.00000 -0.00001 0.00004 -0.00002 5 2 C 1S 0.07746 -0.09294 0.47543 -0.41611 0.17004 6 1PX -0.05761 0.07515 -0.04713 0.07467 0.30169 7 1PY -0.02577 -0.04301 -0.11509 -0.13177 -0.17888 8 1PZ 0.00002 -0.00002 0.00011 -0.00009 0.00003 9 3 C 1S 0.22952 -0.33691 0.27577 -0.23981 -0.37663 10 1PX -0.09278 0.11324 0.17701 -0.24989 0.03049 11 1PY -0.09610 0.00720 -0.05235 -0.04970 -0.05756 12 1PZ 0.00000 0.00001 -0.00004 0.00004 0.00002 13 4 C 1S 0.51761 -0.23029 -0.05008 0.07709 0.03795 14 1PX -0.05020 0.08325 0.20060 -0.13380 -0.27221 15 1PY -0.04151 -0.36826 0.05690 0.12424 -0.12257 16 1PZ 0.00015 -0.00008 -0.00004 0.00005 0.00004 17 5 C 1S 0.43168 0.42943 0.01696 -0.06250 -0.14455 18 1PX -0.12860 -0.03601 0.24471 0.25888 -0.25441 19 1PY 0.08314 -0.12625 0.02990 -0.00853 0.08086 20 1PZ 0.00020 0.00018 -0.00004 -0.00005 0.00001 21 6 C 1S 0.13509 0.25508 0.37686 0.45765 -0.21265 22 1PX -0.08812 -0.10337 0.07179 0.11656 0.21000 23 1PY 0.03826 -0.01126 0.13312 -0.01616 0.13155 24 1PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00003 25 7 H 1S 0.00834 0.02024 0.16287 0.09106 0.25996 26 8 H 1S 0.01372 -0.03571 0.16365 -0.21774 0.11426 27 9 H 1S 0.08345 -0.16975 0.07738 -0.09451 -0.21393 28 10 H 1S 0.30890 -0.23304 -0.12810 0.16024 0.18644 29 11 H 1S 0.23604 0.28412 -0.08446 -0.12973 -0.01067 30 12 H 1S 0.03615 0.10506 0.12627 0.24271 -0.12769 31 13 H 1S 0.36612 0.29093 -0.12767 -0.16224 0.07470 32 14 H 1S 0.33163 -0.33730 -0.08583 0.17631 0.08546 6 7 8 9 10 O O O O O Eigenvalues -- -0.67927 -0.60927 -0.54530 -0.51070 -0.50085 1 1 C 1S 0.00577 -0.25581 0.10722 -0.03918 0.09585 2 1PX -0.12883 -0.18780 0.09168 0.42874 -0.12166 3 1PY 0.02910 0.23858 0.32282 0.01105 -0.08065 4 1PZ -0.00004 -0.00010 -0.00018 0.00001 0.00005 5 2 C 1S -0.14266 0.26120 -0.04935 -0.03628 -0.08948 6 1PX -0.09446 0.14080 0.19907 0.37189 0.06681 7 1PY -0.21302 0.09551 -0.30459 0.27928 0.02535 8 1PZ -0.00009 0.00000 -0.00008 0.00002 0.00011 9 3 C 1S -0.05212 -0.28285 0.00424 -0.00639 -0.00943 10 1PX -0.05155 0.17612 -0.31552 -0.28661 -0.04284 11 1PY -0.33524 -0.13706 -0.12095 0.09066 0.48880 12 1PZ -0.00013 -0.00009 0.00003 0.00006 0.00031 13 4 C 1S 0.25180 0.04748 -0.08387 0.16483 -0.12414 14 1PX 0.34460 -0.20184 0.14203 0.21776 -0.23362 15 1PY -0.18141 -0.05476 0.38969 -0.12927 -0.21408 16 1PZ -0.00013 -0.00003 0.00004 -0.00011 0.00012 17 5 C 1S 0.05841 0.07368 0.12539 0.12090 0.13319 18 1PX 0.08222 0.35355 0.19528 0.13435 0.22753 19 1PY 0.45239 0.00867 -0.37916 0.25808 0.07185 20 1PZ -0.00013 -0.00011 -0.00010 -0.00012 0.00011 21 6 C 1S -0.14240 0.11913 -0.12897 -0.00163 -0.00159 22 1PX -0.07156 -0.32308 -0.34551 -0.14048 -0.19232 23 1PY 0.27792 -0.08689 0.05767 -0.20026 0.43816 24 1PZ -0.00008 -0.00009 -0.00018 -0.00003 -0.00008 25 7 H 1S -0.07752 -0.26746 0.07808 0.27228 -0.02302 26 8 H 1S -0.20597 0.23475 -0.09775 0.31399 -0.00248 27 9 H 1S -0.21297 -0.27106 -0.00584 0.13543 0.36523 28 10 H 1S -0.14822 0.21934 -0.09801 -0.12736 0.10625 29 11 H 1S -0.24030 -0.14793 0.20754 -0.17040 -0.09053 30 12 H 1S -0.24963 0.04257 -0.19548 0.10997 -0.37479 31 13 H 1S -0.07598 -0.15541 -0.03167 -0.06002 -0.04125 32 14 H 1S -0.12643 0.12926 0.05693 -0.06386 0.02221 11 12 13 14 15 O O O O O Eigenvalues -- -0.46270 -0.42141 -0.41548 -0.34541 -0.34314 1 1 C 1S -0.00009 0.03807 -0.01571 -0.00004 0.00003 2 1PX -0.00026 0.47686 0.03338 -0.00004 -0.00011 3 1PY 0.00022 -0.03765 -0.45634 -0.00021 0.00016 4 1PZ 0.28724 0.00021 0.00025 -0.45648 0.37538 5 2 C 1S -0.00006 -0.04763 -0.01012 0.00002 -0.00020 6 1PX 0.00033 -0.40552 0.00615 0.00003 0.00001 7 1PY -0.00006 0.01291 0.46009 0.00005 -0.00015 8 1PZ 0.29313 0.00022 0.00013 -0.01769 0.56590 9 3 C 1S -0.00003 0.06713 -0.04137 0.00004 0.00006 10 1PX -0.00024 0.39461 0.03592 0.00008 0.00010 11 1PY -0.00028 -0.05764 -0.24779 -0.00012 -0.00010 12 1PZ 0.37711 0.00019 -0.00010 0.34053 0.41418 13 4 C 1S -0.00016 -0.02511 -0.00112 0.00004 0.00022 14 1PX 0.00026 -0.13365 0.08920 0.00017 0.00000 15 1PY 0.00022 -0.08984 0.25479 -0.00036 -0.00030 16 1PZ 0.56037 0.00045 0.00001 0.57954 -0.23635 17 5 C 1S -0.00032 0.09014 0.02475 0.00000 0.00022 18 1PX 0.00001 0.21586 0.03817 -0.00002 -0.00011 19 1PY 0.00009 -0.04870 -0.17522 -0.00005 -0.00009 20 1PZ 0.51369 0.00026 -0.00007 -0.28746 -0.55704 21 6 C 1S 0.00013 -0.08985 0.00279 -0.00011 -0.00010 22 1PX -0.00005 -0.26265 0.04683 0.00029 0.00018 23 1PY 0.00001 -0.08832 0.36546 -0.00009 -0.00010 24 1PZ 0.33387 0.00015 -0.00004 -0.50680 -0.03387 25 7 H 1S -0.00026 0.40001 0.07992 -0.00006 -0.00009 26 8 H 1S 0.00020 -0.24454 0.29602 0.00007 0.00002 27 9 H 1S -0.00009 -0.11973 -0.25339 -0.00001 0.00004 28 10 H 1S -0.00026 0.14983 -0.02388 -0.00002 0.00011 29 11 H 1S -0.00048 -0.05562 0.14435 0.00031 0.00064 30 12 H 1S 0.00007 -0.06356 -0.30132 0.00006 0.00010 31 13 H 1S 0.00053 -0.07430 0.01113 -0.00030 -0.00071 32 14 H 1S 0.00000 0.03955 0.04706 0.00007 0.00000 16 17 18 19 20 O V V V V Eigenvalues -- -0.22091 0.05418 0.10015 0.12023 0.12825 1 1 C 1S 0.00004 -0.00008 -0.00884 -0.00005 -0.01227 2 1PX -0.00007 0.00004 0.00826 0.00004 0.01648 3 1PY 0.00012 -0.00016 -0.01455 0.00004 0.03985 4 1PZ 0.44053 -0.25969 -0.00129 0.55380 -0.00236 5 2 C 1S 0.00010 0.00015 -0.04499 -0.00003 -0.03461 6 1PX 0.00001 0.00011 0.08004 0.00050 0.06004 7 1PY 0.00002 0.00003 -0.02999 0.00001 0.01433 8 1PZ -0.28297 -0.46654 0.00188 -0.54386 0.00204 9 3 C 1S -0.00010 0.00006 0.01630 0.00005 -0.13862 10 1PX -0.00012 0.00008 0.01121 0.00025 0.20350 11 1PY 0.00020 -0.00021 -0.04768 -0.00008 0.19898 12 1PZ -0.38683 0.53691 -0.00139 0.36382 -0.00129 13 4 C 1S 0.00023 0.00022 -0.09196 -0.00248 -0.42397 14 1PX 0.00028 0.00029 0.46141 0.00281 0.43332 15 1PY -0.00067 -0.00057 -0.32142 0.00053 0.33512 16 1PZ 0.51333 -0.12719 0.00001 -0.12072 0.00058 17 5 C 1S 0.00010 -0.00002 -0.08444 0.00052 0.14937 18 1PX 0.00006 0.00008 0.14067 -0.00046 -0.13379 19 1PY -0.00019 -0.00011 -0.10487 -0.00008 0.26104 20 1PZ -0.50998 -0.23209 0.00111 0.17102 -0.00176 21 6 C 1S -0.00013 -0.00006 -0.10386 -0.00008 0.02665 22 1PX 0.00023 0.00016 0.17029 0.00013 -0.04288 23 1PY 0.00001 0.00009 -0.02143 -0.00005 0.03894 24 1PZ 0.22944 0.59715 0.00042 -0.47043 0.00236 25 7 H 1S -0.00005 0.00000 -0.04054 -0.00008 0.00351 26 8 H 1S -0.00007 -0.00005 0.02416 -0.00014 -0.05574 27 9 H 1S 0.00013 0.00011 0.08882 -0.00001 -0.05597 28 10 H 1S 0.00010 0.00039 0.59304 0.00358 0.22782 29 11 H 1S 0.00085 0.00105 0.36855 -0.00202 -0.23572 30 12 H 1S 0.00003 -0.00005 0.00314 0.00012 0.06699 31 13 H 1S -0.00094 -0.00106 -0.28872 0.00160 0.27534 32 14 H 1S 0.00012 -0.00002 -0.06167 0.00003 0.32631 21 22 23 24 25 V V V V V Eigenvalues -- 0.13242 0.16197 0.20896 0.21017 0.21828 1 1 C 1S -0.02292 0.05289 -0.02838 -0.09339 -0.10385 2 1PX 0.03422 -0.04196 0.11782 0.20471 -0.04318 3 1PY 0.07040 -0.09393 -0.12000 0.07050 -0.32283 4 1PZ 0.00163 0.00021 0.00002 -0.00023 0.00012 5 2 C 1S 0.00564 0.03343 -0.05569 0.06221 0.07088 6 1PX -0.00055 0.00239 0.36032 0.04044 -0.02663 7 1PY 0.03333 -0.02653 -0.11963 -0.03166 -0.30536 8 1PZ -0.00135 -0.00013 -0.00002 0.00015 -0.00002 9 3 C 1S -0.18509 -0.11944 -0.14003 0.08807 -0.14483 10 1PX 0.20255 0.09850 0.52762 -0.06653 0.02135 11 1PY 0.20802 0.04954 0.02266 -0.09811 -0.39555 12 1PZ 0.00095 0.00014 -0.00007 -0.00008 -0.00013 13 4 C 1S 0.11287 0.11015 0.39374 -0.11087 -0.21028 14 1PX 0.00839 0.21370 0.07183 -0.03301 -0.02552 15 1PY 0.10462 -0.29970 0.28836 -0.14914 -0.10409 16 1PZ -0.00048 -0.00032 0.00015 -0.00010 -0.00005 17 5 C 1S -0.08718 0.21729 0.04472 -0.01398 -0.24221 18 1PX 0.19600 -0.16461 0.03768 0.55196 -0.02862 19 1PY 0.36942 -0.43240 -0.11522 -0.08391 0.14631 20 1PZ 0.00148 0.00070 -0.00010 -0.00069 -0.00030 21 6 C 1S -0.04328 -0.09229 0.05009 -0.07976 0.09141 22 1PX 0.08575 0.09356 0.10630 0.50278 -0.24364 23 1PY 0.03930 -0.08304 -0.09916 -0.02962 -0.22528 24 1PZ -0.00174 -0.00030 0.00007 0.00047 0.00001 25 7 H 1S -0.00820 -0.04024 -0.15510 -0.15659 0.09218 26 8 H 1S -0.07576 -0.01436 -0.11999 -0.05492 0.20947 27 9 H 1S -0.00236 0.05615 0.29146 -0.01375 0.43320 28 10 H 1S -0.36370 -0.29081 0.03645 -0.09473 -0.06300 29 11 H 1S 0.60309 -0.26467 -0.08290 -0.09405 0.08564 30 12 H 1S 0.07067 -0.05247 -0.16756 -0.12336 -0.19738 31 13 H 1S -0.18703 -0.28988 0.03686 0.47064 0.14907 32 14 H 1S 0.33888 0.52813 -0.28362 0.16207 0.19666 26 27 28 29 30 V V V V V Eigenvalues -- 0.22858 0.23729 0.24507 0.24598 0.26105 1 1 C 1S 0.02915 -0.04504 -0.13475 0.17310 0.03816 2 1PX -0.06632 -0.04216 0.08183 -0.33402 0.00956 3 1PY -0.07163 0.43250 0.04847 -0.15108 0.36187 4 1PZ -0.00005 -0.00016 -0.00003 -0.00006 -0.00001 5 2 C 1S -0.03030 -0.07496 0.40217 0.09422 -0.45717 6 1PX -0.14260 -0.11344 -0.22173 -0.30847 -0.32809 7 1PY -0.03401 0.37174 0.14041 0.02137 -0.12978 8 1PZ -0.00002 0.00004 0.00028 0.00002 -0.00035 9 3 C 1S -0.21689 -0.26162 -0.32970 -0.29471 -0.04191 10 1PX 0.02003 0.03956 -0.28827 -0.12835 0.10313 11 1PY -0.22284 -0.15590 -0.07305 0.34313 -0.00116 12 1PZ -0.00003 0.00004 0.00005 0.00024 0.00007 13 4 C 1S -0.03561 0.14687 -0.07601 0.26823 0.00305 14 1PX -0.09830 0.15604 -0.04444 0.20789 -0.02555 15 1PY 0.13561 -0.10269 0.16809 0.08062 0.09643 16 1PZ 0.00006 -0.00009 0.00010 -0.00002 0.00004 17 5 C 1S 0.27927 -0.35915 0.32803 -0.14793 0.16502 18 1PX 0.15009 -0.04497 -0.08337 0.22910 -0.02684 19 1PY -0.00848 -0.18299 0.11707 -0.09334 0.03146 20 1PZ 0.00008 -0.00036 0.00034 -0.00031 0.00016 21 6 C 1S -0.47649 0.23799 0.15463 -0.23926 0.16618 22 1PX 0.07369 -0.06606 0.27636 -0.07885 0.24581 23 1PY 0.26538 0.27855 -0.13532 -0.33749 -0.10161 24 1PZ 0.00011 -0.00002 -0.00004 0.00021 -0.00003 25 7 H 1S 0.01943 0.17816 0.04844 0.16959 0.01638 26 8 H 1S 0.14304 -0.15589 -0.26723 0.09629 0.56560 27 9 H 1S 0.33679 0.30072 0.19577 -0.09034 0.04405 28 10 H 1S 0.01087 -0.02206 0.07761 0.03927 0.00402 29 11 H 1S -0.06481 -0.03858 0.00355 -0.02903 -0.01143 30 12 H 1S 0.53929 0.07824 -0.27763 -0.08462 -0.22785 31 13 H 1S -0.03658 0.20488 -0.23123 0.24519 -0.09708 32 14 H 1S -0.08089 0.04517 -0.11619 -0.11011 -0.02745 31 32 V V Eigenvalues -- 0.27664 0.28193 1 1 C 1S -0.59574 -0.15820 2 1PX -0.22081 0.48635 3 1PY -0.00643 -0.11856 4 1PZ 0.00005 0.00008 5 2 C 1S 0.08659 0.21102 6 1PX 0.12667 -0.27054 7 1PY -0.30287 -0.34285 8 1PZ 0.00002 0.00003 9 3 C 1S 0.06359 -0.19007 10 1PX 0.04594 -0.14083 11 1PY 0.13265 0.23599 12 1PZ -0.00001 0.00015 13 4 C 1S 0.06418 0.15471 14 1PX 0.01311 0.13223 15 1PY 0.00732 0.00253 16 1PZ 0.00000 -0.00002 17 5 C 1S 0.03339 -0.16900 18 1PX 0.01634 -0.08771 19 1PY -0.07193 -0.09931 20 1PZ 0.00005 -0.00008 21 6 C 1S 0.06161 0.15955 22 1PX 0.18050 -0.07842 23 1PY 0.19098 0.32041 24 1PZ -0.00004 -0.00009 25 7 H 1S 0.59779 -0.30191 26 8 H 1S 0.05438 0.19731 27 9 H 1S -0.10210 -0.06845 28 10 H 1S -0.00446 0.01670 29 11 H 1S -0.02430 -0.01138 30 12 H 1S 0.04115 0.13217 31 13 H 1S -0.01090 0.03913 32 14 H 1S -0.01883 -0.03838 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08749 2 1PX 0.07034 1.05850 3 1PY -0.01109 -0.01857 0.99684 4 1PZ 0.00007 -0.00003 0.00009 1.25171 5 2 C 1S 0.29386 -0.17342 0.46257 -0.00022 1.09089 6 1PX 0.16058 0.02028 0.24257 -0.00007 0.05318 7 1PY -0.46549 0.23065 -0.55794 0.00017 0.04879 8 1PZ 0.00006 -0.00003 0.00011 0.36008 -0.00014 9 3 C 1S 0.00055 0.01139 -0.00016 -0.00004 0.29517 10 1PX -0.00255 0.01499 -0.02574 0.00000 0.47922 11 1PY 0.00242 0.01234 -0.00115 0.00005 -0.09178 12 1PZ 0.00001 -0.00003 0.00003 -0.12412 -0.00043 13 4 C 1S -0.03340 0.02855 0.00185 0.00022 -0.00196 14 1PX -0.01557 0.01376 -0.00865 0.00017 0.00543 15 1PY 0.00832 -0.01932 -0.03684 -0.00040 0.00683 16 1PZ -0.00001 -0.00001 -0.00002 0.06765 0.00009 17 5 C 1S -0.01049 0.02517 0.01015 0.00007 -0.02622 18 1PX 0.00407 0.01337 0.00552 0.00000 -0.01235 19 1PY 0.00374 -0.02813 -0.00817 -0.00014 -0.01115 20 1PZ -0.00006 0.00010 -0.00005 -0.30998 0.00001 21 6 C 1S 0.29846 -0.33463 -0.37715 0.00001 0.00316 22 1PX 0.30836 -0.19376 -0.36592 0.00012 0.00267 23 1PY 0.37989 -0.36455 -0.32976 0.00018 -0.00046 24 1PZ -0.00002 0.00002 0.00030 0.83121 -0.00001 25 7 H 1S 0.56909 0.78667 -0.14402 0.00003 -0.01564 26 8 H 1S -0.02013 0.00943 -0.02422 0.00004 0.57046 27 9 H 1S 0.04292 -0.02210 0.06194 0.00004 -0.01496 28 10 H 1S 0.00582 0.00276 0.00307 0.00011 0.04239 29 11 H 1S 0.03151 -0.02764 -0.03622 0.00068 0.00952 30 12 H 1S -0.02473 0.02244 0.03238 -0.00002 0.04473 31 13 H 1S 0.02489 -0.03130 -0.02630 -0.00078 0.00388 32 14 H 1S 0.00471 -0.00308 -0.00238 0.00005 0.00871 6 7 8 9 10 6 1PX 0.96681 7 1PY 0.03191 1.00577 8 1PZ 0.00003 0.00000 0.97310 9 3 C 1S -0.49522 0.07683 0.00024 1.06136 10 1PX -0.61268 0.13804 0.00033 0.03316 0.98070 11 1PY 0.12796 0.08632 -0.00030 0.10319 -0.07227 12 1PZ 0.00024 -0.00019 0.89673 0.00016 0.00006 13 4 C 1S 0.00364 0.00774 -0.00002 0.24273 -0.26219 14 1PX -0.00999 -0.00157 -0.00012 0.35648 -0.25066 15 1PY 0.01392 0.01034 0.00012 0.31896 -0.33178 16 1PZ 0.00001 0.00005 -0.24999 0.00001 -0.00003 17 5 C 1S 0.01121 0.01728 0.00006 0.01630 -0.02142 18 1PX -0.01101 0.01700 -0.00005 -0.01943 0.02687 19 1PY 0.02106 -0.00179 0.00003 0.03093 -0.03368 20 1PZ -0.00003 0.00002 -0.03052 0.00007 0.00003 21 6 C 1S 0.00788 0.00107 0.00002 -0.02722 -0.00719 22 1PX 0.00036 0.01841 -0.00005 0.00829 -0.02240 23 1PY -0.00997 -0.00022 0.00002 -0.01990 -0.00828 24 1PZ -0.00003 0.00001 0.04548 -0.00005 -0.00008 25 7 H 1S 0.00361 0.01250 0.00001 0.04462 0.06288 26 8 H 1S 0.51533 0.61468 0.00030 -0.03445 -0.02280 27 9 H 1S 0.01948 -0.00564 -0.00005 0.57361 -0.28380 28 10 H 1S -0.07371 0.00557 0.00002 -0.07687 0.11065 29 11 H 1S -0.00793 0.00016 -0.00005 0.03556 -0.03156 30 12 H 1S 0.01980 -0.06116 0.00000 0.01756 -0.00594 31 13 H 1S 0.00264 -0.00380 0.00003 0.00937 -0.00843 32 14 H 1S 0.00400 0.00829 -0.00004 0.12559 -0.15929 11 12 13 14 15 11 1PY 0.95095 12 1PZ -0.00009 1.15871 13 4 C 1S -0.35916 -0.00023 0.89349 14 1PX -0.39330 -0.00017 0.11516 0.89833 15 1PY -0.30778 0.00003 -0.01665 0.12014 0.98868 16 1PZ -0.00011 0.22442 0.00003 0.00041 -0.00070 17 5 C 1S -0.01592 -0.00004 0.24437 0.14727 -0.35370 18 1PX 0.00585 -0.00001 -0.10135 0.04505 0.12389 19 1PY -0.03388 0.00006 0.50837 0.20205 -0.57108 20 1PZ -0.00010 0.12477 -0.00068 -0.00038 0.00116 21 6 C 1S 0.01840 0.00000 0.00464 0.01508 -0.03359 22 1PX -0.01412 -0.00004 -0.01114 -0.03490 0.05088 23 1PY 0.00963 -0.00006 -0.01020 0.02026 0.00390 24 1PZ 0.00008 -0.29891 -0.00007 0.00001 0.00011 25 7 H 1S -0.00978 -0.00004 0.01445 0.01537 -0.01157 26 8 H 1S 0.02159 0.00012 0.04007 0.04600 0.04918 27 9 H 1S 0.74693 0.00017 -0.04546 -0.02773 -0.04073 28 10 H 1S 0.05160 -0.00006 0.36560 -0.63355 0.02724 29 11 H 1S -0.05136 -0.00030 -0.09997 -0.00799 0.16342 30 12 H 1S -0.01489 0.00002 0.04841 0.01058 -0.05093 31 13 H 1S 0.00776 0.00032 0.18490 -0.02043 -0.24572 32 14 H 1S -0.06915 -0.00001 0.45133 -0.38110 0.33395 16 17 18 19 20 16 1PZ 1.93850 17 5 C 1S -0.00023 0.92302 18 1PX 0.00025 0.15211 0.99445 19 1PY -0.00030 -0.03482 -0.04313 0.96739 20 1PZ -0.01774 -0.00037 -0.00005 0.00030 1.83376 21 6 C 1S -0.00013 0.30445 0.44718 -0.08388 0.00049 22 1PX 0.00020 -0.51055 -0.59150 0.14839 -0.00072 23 1PY -0.00001 0.09646 0.12296 0.08507 0.00016 24 1PZ 0.03832 -0.00028 -0.00011 0.00006 0.43810 25 7 H 1S -0.00002 0.05045 0.06108 -0.01721 0.00010 26 8 H 1S -0.00004 0.01276 0.00247 0.01691 0.00000 27 9 H 1S 0.00004 0.03217 -0.00886 0.05827 -0.00015 28 10 H 1S 0.00010 0.00203 0.03217 0.01730 -0.00028 29 11 H 1S 0.00047 0.39823 -0.34728 -0.56056 -0.00201 30 12 H 1S -0.00001 -0.03923 -0.04317 0.00004 -0.00009 31 13 H 1S -0.00036 0.48225 -0.50049 -0.08636 0.00278 32 14 H 1S 0.00046 -0.03454 0.05125 -0.05944 -0.00013 21 22 23 24 25 21 6 C 1S 1.07838 22 1PX 0.07600 0.87612 23 1PY -0.06339 0.01105 0.99687 24 1PZ 0.00009 -0.00008 -0.00005 0.84421 25 7 H 1S -0.02592 0.00782 -0.02007 -0.00001 0.85516 26 8 H 1S 0.04533 0.03995 0.04760 -0.00005 -0.01428 27 9 H 1S 0.01483 -0.01009 0.00739 0.00000 -0.01096 28 10 H 1S 0.02817 -0.04780 0.00705 -0.00003 0.01226 29 11 H 1S 0.02215 -0.03519 0.01089 -0.00029 -0.00250 30 12 H 1S 0.57724 0.25472 -0.75761 0.00012 -0.01266 31 13 H 1S -0.02263 0.05653 0.00265 0.00033 -0.01290 32 14 H 1S 0.02328 -0.03578 0.01319 -0.00002 0.00318 26 27 28 29 30 26 8 H 1S 0.88365 27 9 H 1S -0.01461 0.89122 28 10 H 1S -0.02871 -0.03450 0.71358 29 11 H 1S 0.00767 -0.03303 -0.04425 0.68877 30 12 H 1S -0.01542 0.00813 -0.01014 -0.02811 0.90647 31 13 H 1S 0.00517 0.02403 0.04344 0.50897 0.01507 32 14 H 1S 0.01779 0.03541 0.58607 0.00490 -0.01703 31 32 31 13 H 1S 0.61752 32 14 H 1S 0.00048 0.62758 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08749 2 1PX 0.00000 1.05850 3 1PY 0.00000 0.00000 0.99684 4 1PZ 0.00000 0.00000 0.00000 1.25171 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09089 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96681 7 1PY 0.00000 1.00577 8 1PZ 0.00000 0.00000 0.97310 9 3 C 1S 0.00000 0.00000 0.00000 1.06136 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98070 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95095 12 1PZ 0.00000 1.15871 13 4 C 1S 0.00000 0.00000 0.89349 14 1PX 0.00000 0.00000 0.00000 0.89833 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98868 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.93850 17 5 C 1S 0.00000 0.92302 18 1PX 0.00000 0.00000 0.99445 19 1PY 0.00000 0.00000 0.00000 0.96739 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.83376 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.07838 22 1PX 0.00000 0.87612 23 1PY 0.00000 0.00000 0.99687 24 1PZ 0.00000 0.00000 0.00000 0.84421 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85516 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.88365 27 9 H 1S 0.00000 0.89122 28 10 H 1S 0.00000 0.00000 0.71358 29 11 H 1S 0.00000 0.00000 0.00000 0.68877 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.90647 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.61752 32 14 H 1S 0.00000 0.62758 Gross orbital populations: 1 1 1 C 1S 1.08749 2 1PX 1.05850 3 1PY 0.99684 4 1PZ 1.25171 5 2 C 1S 1.09089 6 1PX 0.96681 7 1PY 1.00577 8 1PZ 0.97310 9 3 C 1S 1.06136 10 1PX 0.98070 11 1PY 0.95095 12 1PZ 1.15871 13 4 C 1S 0.89349 14 1PX 0.89833 15 1PY 0.98868 16 1PZ 1.93850 17 5 C 1S 0.92302 18 1PX 0.99445 19 1PY 0.96739 20 1PZ 1.83376 21 6 C 1S 1.07838 22 1PX 0.87612 23 1PY 0.99687 24 1PZ 0.84421 25 7 H 1S 0.85516 26 8 H 1S 0.88365 27 9 H 1S 0.89122 28 10 H 1S 0.71358 29 11 H 1S 0.68877 30 12 H 1S 0.90647 31 13 H 1S 0.61752 32 14 H 1S 0.62758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.394540 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.036577 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151726 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.718993 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.718621 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.795585 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855165 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.883648 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891224 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.713581 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.688768 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906471 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.617524 0.000000 14 H 0.000000 0.627577 Mulliken charges: 1 1 C -0.394540 2 C -0.036577 3 C -0.151726 4 C -0.718993 5 C -0.718621 6 C 0.204415 7 H 0.144835 8 H 0.116352 9 H 0.108776 10 H 0.286419 11 H 0.311232 12 H 0.093529 13 H 0.382476 14 H 0.372423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.249705 2 C 0.079776 3 C -0.042950 4 C -0.060152 5 C -0.024914 6 C 0.297944 APT charges: 1 1 C -0.394540 2 C -0.036577 3 C -0.151726 4 C -0.718993 5 C -0.718621 6 C 0.204415 7 H 0.144835 8 H 0.116352 9 H 0.108776 10 H 0.286419 11 H 0.311232 12 H 0.093529 13 H 0.382476 14 H 0.372423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.249705 2 C 0.079776 3 C -0.042950 4 C -0.060152 5 C -0.024914 6 C 0.297944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9986 Y= -0.8590 Z= 0.0053 Tot= 6.0598 N-N= 1.363876617411D+02 E-N=-2.317650840824D+02 KE=-1.992594885668D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.248050 -1.234608 2 O -1.037528 -1.009671 3 O -0.989305 -1.009139 4 O -0.844159 -0.842952 5 O -0.773782 -0.779266 6 O -0.679271 -0.657085 7 O -0.609274 -0.615066 8 O -0.545304 -0.494334 9 O -0.510695 -0.516325 10 O -0.500853 -0.506810 11 O -0.462704 -0.450520 12 O -0.421409 -0.438270 13 O -0.415485 -0.426683 14 O -0.345412 -0.358550 15 O -0.343143 -0.367429 16 O -0.220914 -0.256266 17 V 0.054183 -0.256862 18 V 0.100149 -0.237208 19 V 0.120234 -0.216356 20 V 0.128247 -0.208310 21 V 0.132419 -0.243196 22 V 0.161969 -0.204501 23 V 0.208956 -0.174190 24 V 0.210168 -0.153395 25 V 0.218282 -0.195192 26 V 0.228584 -0.228507 27 V 0.237289 -0.180068 28 V 0.245066 -0.194329 29 V 0.245982 -0.161194 30 V 0.261045 -0.197037 31 V 0.276639 -0.211677 32 V 0.281930 -0.152247 Total kinetic energy from orbitals=-1.992594885668D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.428 2.816 42.878 -0.007 0.004 8.932 Calling FoFJK, ICntrl= 100147 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 -0.064156718 0.013761713 -0.000042961 2 6 0.064198875 0.025868742 0.000127273 3 6 0.016921852 -0.168361235 0.000035561 4 6 -0.020106352 -0.110894433 -0.000270327 5 6 -0.124297129 -0.204215495 -0.000292753 6 6 -0.005796284 -0.058539399 0.000064062 7 1 0.004507829 0.007766638 -0.000007152 8 1 -0.003326243 0.006059772 -0.000043385 9 1 -0.005367180 -0.002927753 -0.000012162 10 1 -0.070885439 0.291271335 -0.000278239 11 1 -0.157537409 0.070180436 -0.000607130 12 1 0.006402356 0.001617382 0.000007343 13 1 0.094559503 0.227361120 0.000974200 14 1 0.264882338 -0.098948823 0.000345670 ------------------------------------------------------------------- Cartesian Forces: Max 0.291271335 RMS 0.094042839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.245533363 RMS 0.068783398 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16429 -0.12300 -0.08332 -0.00527 0.00043 Eigenvalues --- 0.00636 0.00937 0.01646 0.01894 0.02379 Eigenvalues --- 0.02676 0.03259 0.07490 0.08100 0.10271 Eigenvalues --- 0.10550 0.10851 0.11107 0.11582 0.14144 Eigenvalues --- 0.15470 0.17080 0.25458 0.25801 0.27037 Eigenvalues --- 0.27637 0.28911 0.30148 0.45508 0.52120 Eigenvalues --- 0.53978 0.60289 0.69845 0.77610 0.84304 Eigenvalues --- 1.38367 RFO step: Lambda=-3.23029902D-01 EMin=-1.64289764D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.05172552 RMS(Int)= 0.00473770 Iteration 2 RMS(Cart)= 0.00364562 RMS(Int)= 0.00238725 Iteration 3 RMS(Cart)= 0.00003358 RMS(Int)= 0.00238695 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00238695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.04820 0.00000 0.02143 0.02116 2.65763 R2 2.63584 -0.02132 0.00000 -0.01776 -0.01783 2.61802 R3 2.07796 -0.00898 0.00000 -0.00652 -0.00652 2.07145 R4 2.63562 -0.03703 0.00000 -0.02296 -0.02317 2.61245 R5 2.07805 -0.00691 0.00000 -0.00484 -0.00484 2.07321 R6 2.63697 0.12976 0.00000 0.04095 0.04104 2.67801 R7 2.07809 -0.00537 0.00000 -0.00445 -0.00445 2.07365 R8 2.63584 0.19811 0.00000 0.05650 0.05676 2.69259 R9 2.07809 0.21673 0.00000 0.03088 0.03088 2.10897 R10 1.75489 0.21005 0.00000 0.15838 0.15838 1.91328 R11 2.63643 0.03911 0.00000 0.01286 0.01305 2.64948 R12 2.07825 0.13957 0.00000 0.04021 0.04021 2.11846 R13 1.57971 0.24553 0.00000 0.15065 0.15065 1.73036 R14 2.07795 -0.00640 0.00000 -0.00366 -0.00366 2.07429 A1 2.09437 0.02412 0.00000 0.00311 0.00296 2.09733 A2 2.09435 -0.01208 0.00000 -0.00350 -0.00349 2.09086 A3 2.09447 -0.01204 0.00000 0.00039 0.00039 2.09486 A4 2.09455 0.01806 0.00000 0.00415 0.00391 2.09845 A5 2.09406 -0.00888 0.00000 -0.00415 -0.00403 2.09003 A6 2.09458 -0.00918 0.00000 0.00000 0.00012 2.09469 A7 2.09429 0.00426 0.00000 0.00662 0.00676 2.10105 A8 2.09462 -0.00517 0.00000 -0.00187 -0.00195 2.09267 A9 2.09427 0.00091 0.00000 -0.00475 -0.00484 2.08944 A10 2.09429 -0.03566 0.00000 -0.01413 -0.01422 2.08007 A11 2.09407 0.13770 0.00000 0.04977 0.04793 2.14199 A12 1.42319 -0.05294 0.00000 0.00058 0.00131 1.42450 A13 2.09483 -0.10204 0.00000 -0.03561 -0.03535 2.05948 A14 2.76571 0.08860 0.00000 0.01352 0.01238 2.77808 A15 0.67088 0.19064 0.00000 0.04921 0.05106 0.72194 A16 2.09448 -0.03758 0.00000 -0.01467 -0.01507 2.07941 A17 2.09459 0.09406 0.00000 0.05041 0.04213 2.13672 A18 1.25249 0.03405 0.00000 0.02851 0.03518 1.28767 A19 2.09411 -0.05647 0.00000 -0.03572 -0.03063 2.06349 A20 0.84211 0.06001 0.00000 0.02243 0.03581 0.87792 A21 2.09440 0.02681 0.00000 0.01493 0.01525 2.10965 A22 2.09453 -0.01172 0.00000 -0.00435 -0.00454 2.09000 A23 2.09426 -0.01509 0.00000 -0.01058 -0.01080 2.08346 A24 3.34696 -0.00353 0.00000 0.01384 0.02011 3.36707 A25 3.14390 0.00021 0.00000 0.13918 0.13851 3.28241 D1 0.00056 0.00000 0.00000 0.00862 0.00837 0.00893 D2 3.14078 0.00005 0.00000 0.01489 0.01495 -3.12746 D3 -3.14112 -0.00002 0.00000 -0.00914 -0.00906 3.13301 D4 -0.00091 0.00002 0.00000 -0.00287 -0.00247 -0.00338 D5 0.00026 -0.00002 0.00000 -0.01802 -0.01778 -0.01752 D6 3.14140 -0.00004 0.00000 -0.03200 -0.03116 3.11024 D7 -3.14124 0.00001 0.00000 -0.00026 -0.00032 -3.14156 D8 -0.00010 -0.00001 0.00000 -0.01424 -0.01370 -0.01380 D9 -0.00099 0.00005 0.00000 0.01568 0.01598 0.01499 D10 3.14093 0.00003 0.00000 0.00711 0.00790 -3.13436 D11 -3.14120 0.00001 0.00000 0.00940 0.00939 -3.13182 D12 0.00072 -0.00001 0.00000 0.00083 0.00130 0.00202 D13 0.00060 -0.00006 0.00000 -0.03057 -0.03059 -0.03000 D14 -3.14153 -0.00006 0.00000 0.03076 0.03281 -3.10872 D15 3.14153 0.00006 0.00000 -0.05171 -0.05096 3.09056 D16 -3.14132 -0.00004 0.00000 -0.02200 -0.02253 3.11933 D17 -0.00026 -0.00004 0.00000 0.03933 0.04087 0.04061 D18 -0.00039 0.00008 0.00000 -0.04315 -0.04289 -0.04329 D19 0.00023 0.00000 0.00000 0.02116 0.02112 0.02135 D20 -3.14158 0.00017 0.00000 0.11320 0.11372 -3.02786 D21 3.13951 -0.00020 0.00000 -0.11802 -0.11739 3.02212 D22 -3.14083 -0.00007 0.00000 -0.04022 -0.03931 3.10305 D23 0.00054 0.00010 0.00000 0.05182 0.05329 0.05383 D24 -0.00155 -0.00027 0.00000 -0.17940 -0.17782 -0.17937 D25 -3.13958 0.00006 0.00000 0.07820 0.07787 -3.06170 D26 0.00179 0.00022 0.00000 0.17024 0.17048 0.17227 D27 -0.00030 -0.00015 0.00000 -0.06099 -0.06063 -0.06093 D28 -0.00066 0.00004 0.00000 0.00313 0.00281 0.00216 D29 3.14138 0.00006 0.00000 0.01711 0.01614 -3.12566 D30 3.14116 -0.00014 0.00000 -0.08889 -0.08590 3.05526 D31 0.00001 -0.00013 0.00000 -0.07491 -0.07257 -0.07256 Item Value Threshold Converged? Maximum Force 0.245533 0.000450 NO RMS Force 0.068783 0.000300 NO Maximum Displacement 0.226645 0.001800 NO RMS Displacement 0.052076 0.001200 NO Predicted change in Energy=-1.282537D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.406536 0.963347 0.012592 2 6 0 -3.000246 0.958091 0.000113 3 6 0 -2.299794 2.149887 -0.012628 4 6 0 -2.990305 3.387294 0.005082 5 6 0 -4.415151 3.387858 -0.001147 6 6 0 -5.098396 2.163566 0.001491 7 1 0 -4.954813 0.014159 0.014489 8 1 0 -2.459437 0.003564 -0.004440 9 1 0 -1.202643 2.139414 -0.029215 10 1 0 -2.465802 4.371561 -0.035123 11 1 0 -5.015468 4.329913 -0.095392 12 1 0 -6.195875 2.159422 -0.018530 13 1 0 -4.159528 4.258824 0.119371 14 1 0 -2.043987 3.745888 0.036298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406355 0.000000 3 C 2.418030 1.382452 0.000000 4 C 2.807362 2.429228 1.417143 0.000000 5 C 2.424565 2.811713 2.451008 1.424860 0.000000 6 C 1.385395 2.419795 2.798671 2.437534 1.402043 7 H 1.096162 2.170610 3.407520 3.903514 3.416625 8 H 2.170868 1.097095 2.152268 3.425134 3.908744 9 H 3.413181 2.151223 1.097326 2.180394 3.446681 10 H 3.922327 3.455235 2.227981 1.116021 2.183756 11 H 3.422897 3.929303 3.483424 2.236048 1.121039 12 H 2.152510 3.414028 3.896097 3.432770 2.163409 13 H 3.306445 3.500427 2.814897 1.462774 0.915668 14 H 3.650306 2.947466 1.617112 1.012464 2.398334 6 7 8 9 10 6 C 0.000000 7 H 2.154236 0.000000 8 H 3.410242 2.495470 0.000000 9 H 3.895949 4.312470 2.478306 0.000000 10 H 3.436152 5.018425 4.368110 2.564778 0.000000 11 H 2.170097 4.317578 5.025819 4.397760 2.550718 12 H 1.097669 2.478604 4.313802 4.993284 4.336737 13 H 2.299016 4.319798 4.583980 3.641036 1.704490 14 H 3.440112 4.732778 3.765534 1.814638 0.757955 11 12 13 14 11 H 0.000000 12 H 2.471903 0.000000 13 H 0.885331 2.928006 0.000000 14 H 3.031192 4.445004 2.178421 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 1.452208 -0.290908 0.009520 2 6 0 1.017682 1.046599 -0.000331 3 6 0 -0.333343 1.339513 -0.010614 4 6 0 -1.292937 0.296843 0.006994 5 6 0 -0.848183 -1.056797 -0.001903 6 6 0 0.528318 -1.323196 -0.001722 7 1 0 2.525204 -0.515077 0.009477 8 1 0 1.755372 1.858639 -0.004789 9 1 0 -0.666306 2.385003 -0.025156 10 1 0 -2.391882 0.487522 -0.031282 11 1 0 -1.555576 -1.921320 -0.096365 12 1 0 0.875214 -2.364375 -0.023802 13 1 0 -1.755228 -1.086356 0.119932 14 1 0 -1.929270 1.083641 0.040327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4553296 5.2190550 2.6681571 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.3786678189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000028 0.000122 0.014152 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.468084434998 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0236 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 -0.051843602 0.012177854 -0.000989545 2 6 0.051140662 0.019137723 0.000156962 3 6 0.004795981 -0.120306579 -0.004538573 4 6 -0.011563169 -0.095610377 -0.019220489 5 6 -0.067973259 -0.138185106 -0.018532074 6 6 -0.005276507 -0.046746504 0.007637100 7 1 0.004049297 0.005742168 -0.000469922 8 1 -0.003255173 0.004567988 0.000179659 9 1 -0.004252143 -0.001354612 -0.000645236 10 1 -0.054276588 0.187951328 -0.024017937 11 1 -0.106888776 0.038581291 -0.045810536 12 1 0.004815528 0.001793032 0.000387529 13 1 0.048962126 0.173784017 0.077161396 14 1 0.191565622 -0.041532223 0.028701664 ------------------------------------------------------------------- Cartesian Forces: Max 0.191565622 RMS 0.066921726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.189124243 RMS 0.049113937 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-01 DEPred=-1.28D-01 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 5.0454D-01 1.3899D+00 Trust test= 9.88D-01 RLast= 4.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08438870 RMS(Int)= 0.03361135 Iteration 2 RMS(Cart)= 0.02890341 RMS(Int)= 0.01234053 Iteration 3 RMS(Cart)= 0.00105610 RMS(Int)= 0.01228018 Iteration 4 RMS(Cart)= 0.00000789 RMS(Int)= 0.01228018 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.01228018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65763 0.03666 0.04231 0.00000 0.04040 2.69803 R2 2.61802 -0.01902 -0.03566 0.00000 -0.03591 2.58211 R3 2.07145 -0.00700 -0.01303 0.00000 -0.01303 2.05841 R4 2.61245 -0.02819 -0.04634 0.00000 -0.04789 2.56457 R5 2.07321 -0.00558 -0.00968 0.00000 -0.00968 2.06353 R6 2.67801 0.08923 0.08208 0.00000 0.08265 2.76067 R7 2.07365 -0.00423 -0.00890 0.00000 -0.00890 2.06475 R8 2.69259 0.13743 0.11351 0.00000 0.11517 2.80777 R9 2.10897 0.14112 0.06176 0.00000 0.06176 2.17073 R10 1.91328 0.16523 0.31677 0.00000 0.31677 2.23005 R11 2.64948 0.03137 0.02610 0.00000 0.02742 2.67689 R12 2.11846 0.09351 0.08042 0.00000 0.08042 2.19888 R13 1.73036 0.18912 0.30130 0.00000 0.30130 2.03166 R14 2.07429 -0.00483 -0.00731 0.00000 -0.00731 2.06698 A1 2.09733 0.01580 0.00592 0.00000 0.00523 2.10256 A2 2.09086 -0.00858 -0.00697 0.00000 -0.00690 2.08396 A3 2.09486 -0.00724 0.00078 0.00000 0.00069 2.09556 A4 2.09845 0.01187 0.00781 0.00000 0.00595 2.10440 A5 2.09003 -0.00655 -0.00807 0.00000 -0.00723 2.08280 A6 2.09469 -0.00533 0.00023 0.00000 0.00112 2.09582 A7 2.10105 0.00433 0.01352 0.00000 0.01450 2.11555 A8 2.09267 -0.00360 -0.00390 0.00000 -0.00437 2.08830 A9 2.08944 -0.00073 -0.00967 0.00000 -0.01030 2.07914 A10 2.08007 -0.02462 -0.02844 0.00000 -0.02862 2.05145 A11 2.14199 0.09476 0.09585 0.00000 0.08422 2.22622 A12 1.42450 -0.02766 0.00262 0.00000 0.00538 1.42988 A13 2.05948 -0.07052 -0.07070 0.00000 -0.06944 1.99004 A14 2.77808 0.05225 0.02475 0.00000 0.01937 2.79745 A15 0.72194 0.12245 0.10211 0.00000 0.11029 0.83223 A16 2.07941 -0.02742 -0.03014 0.00000 -0.03321 2.04620 A17 2.13672 0.06711 0.08425 0.00000 0.04633 2.18305 A18 1.28767 0.03555 0.07036 0.00000 0.10086 1.38853 A19 2.06349 -0.04062 -0.06125 0.00000 -0.03943 2.02406 A20 0.87792 0.03845 0.07161 0.00000 0.14425 1.02216 A21 2.10965 0.01997 0.03051 0.00000 0.03280 2.14245 A22 2.09000 -0.00818 -0.00908 0.00000 -0.01024 2.07975 A23 2.08346 -0.01179 -0.02159 0.00000 -0.02307 2.06039 A24 3.36707 0.00813 0.04022 0.00000 0.06765 3.43472 A25 3.28241 0.02083 0.27701 0.00000 0.26782 3.55023 D1 0.00893 0.00022 0.01674 0.00000 0.01548 0.02442 D2 -3.12746 0.00185 0.02990 0.00000 0.03007 -3.09739 D3 3.13301 -0.00172 -0.01811 0.00000 -0.01738 3.11563 D4 -0.00338 -0.00009 -0.00494 0.00000 -0.00280 -0.00618 D5 -0.01752 -0.00206 -0.03556 0.00000 -0.03389 -0.05142 D6 3.11024 -0.00296 -0.06233 0.00000 -0.05761 3.05263 D7 -3.14156 -0.00010 -0.00064 0.00000 -0.00073 3.14090 D8 -0.01380 -0.00100 -0.02740 0.00000 -0.02445 -0.03824 D9 0.01499 0.00279 0.03197 0.00000 0.03341 0.04840 D10 -3.13436 0.00255 0.01581 0.00000 0.01970 -3.11465 D11 -3.13182 0.00115 0.01877 0.00000 0.01869 -3.11313 D12 0.00202 0.00091 0.00261 0.00000 0.00498 0.00700 D13 -0.03000 -0.00316 -0.06119 0.00000 -0.06144 -0.09144 D14 -3.10872 0.00673 0.06561 0.00000 0.07625 -3.03247 D15 3.09056 -0.00212 -0.10192 0.00000 -0.09845 2.99212 D16 3.11933 -0.00291 -0.04506 0.00000 -0.04783 3.07150 D17 0.04061 0.00697 0.08175 0.00000 0.08986 0.13047 D18 -0.04329 -0.00188 -0.08579 0.00000 -0.08484 -0.12813 D19 0.02135 0.00128 0.04224 0.00000 0.04236 0.06371 D20 -3.02786 0.01571 0.22744 0.00000 0.22153 -2.80633 D21 3.02212 -0.01955 -0.23477 0.00000 -0.22546 2.79666 D22 3.10305 -0.00224 -0.07862 0.00000 -0.07154 3.03151 D23 0.05383 0.01219 0.10658 0.00000 0.10763 0.16147 D24 -0.17937 -0.02307 -0.35563 0.00000 -0.33935 -0.51872 D25 -3.06170 0.00620 0.15575 0.00000 0.15485 -2.90685 D26 0.17227 0.02063 0.34095 0.00000 0.33402 0.50629 D27 -0.06093 -0.01463 -0.12126 0.00000 -0.11296 -0.17389 D28 0.00216 0.00086 0.00563 0.00000 0.00314 0.00529 D29 -3.12566 0.00172 0.03229 0.00000 0.02651 -3.09915 D30 3.05526 -0.00724 -0.17180 0.00000 -0.15502 2.90023 D31 -0.07256 -0.00638 -0.14514 0.00000 -0.13165 -0.20421 Item Value Threshold Converged? Maximum Force 0.189124 0.000450 NO RMS Force 0.049114 0.000300 NO Maximum Displacement 0.522935 0.001800 NO RMS Displacement 0.106525 0.001200 NO Predicted change in Energy=-1.999993D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.418055 0.957487 0.037554 2 6 0 -2.990883 0.939582 0.001726 3 6 0 -2.286832 2.099033 -0.039936 4 6 0 -2.958972 3.395108 0.010978 5 6 0 -4.444618 3.399826 -0.010318 6 6 0 -5.097200 2.142604 0.001677 7 1 0 -4.964633 0.015321 0.046108 8 1 0 -2.468025 -0.018995 -0.010702 9 1 0 -1.195940 2.067397 -0.092543 10 1 0 -2.486215 4.434386 -0.115189 11 1 0 -5.106497 4.314825 -0.290762 12 1 0 -6.189469 2.129458 -0.054670 13 1 0 -4.252446 4.376430 0.396096 14 1 0 -1.848195 3.780325 0.112939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427734 0.000000 3 C 2.418934 1.357111 0.000000 4 C 2.841061 2.455751 1.460882 0.000000 5 C 2.442952 2.857672 2.519718 1.485806 0.000000 6 C 1.366392 2.425661 2.811014 2.478078 1.416550 7 H 1.089264 2.179889 3.394094 3.930251 3.424685 8 H 2.181390 1.091973 2.125966 3.449290 3.949083 9 H 3.410404 2.121951 1.092619 2.209484 3.512270 10 H 3.980473 3.532989 2.345057 1.148702 2.217354 11 H 3.442885 3.994200 3.594879 2.355587 1.163596 12 H 2.126012 3.413200 3.902783 3.470200 2.158774 13 H 3.441679 3.682254 3.039786 1.668648 1.075109 14 H 3.818151 3.063972 1.744281 1.180091 2.627049 6 7 8 9 10 6 C 0.000000 7 H 2.131872 0.000000 8 H 3.403708 2.497490 0.000000 9 H 3.903123 4.293401 2.444981 0.000000 10 H 3.476085 5.069192 4.454644 2.695916 0.000000 11 H 2.191837 4.315013 5.081532 4.514718 2.628878 12 H 1.093800 2.445394 4.297316 4.994058 4.362390 13 H 2.420570 4.432716 4.761241 3.861688 1.839659 14 H 3.640130 4.887935 3.851534 1.844392 0.941758 11 12 13 14 11 H 0.000000 12 H 2.450387 0.000000 13 H 1.097712 3.000688 0.000000 14 H 3.326439 4.647592 2.493180 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 1.426712 -0.412907 0.030343 2 6 0 1.101239 0.976949 0.002176 3 6 0 -0.193500 1.382133 -0.032829 4 6 0 -1.290045 0.418175 0.017648 5 6 0 -0.937941 -1.025011 -0.011657 6 6 0 0.439239 -1.356614 -0.006280 7 1 0 2.472588 -0.717256 0.033627 8 1 0 1.906156 1.714765 -0.009789 9 1 0 -0.424951 2.448930 -0.079624 10 1 0 -2.412898 0.628089 -0.103405 11 1 0 -1.668249 -1.885950 -0.293414 12 1 0 0.714090 -2.413486 -0.068555 13 1 0 -1.930611 -1.074891 0.398194 14 1 0 -1.930353 1.403446 0.126553 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2625574 5.0954743 2.5972139 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.4933446363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999245 -0.000039 0.000718 0.038832 Ang= -4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.288696905017 A.U. after 19 cycles NFock= 18 Conv=0.22D-08 -V/T= 1.0147 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 -0.028776508 0.010237953 -0.002882986 2 6 0.024826618 0.000972100 0.000769519 3 6 -0.009024327 -0.031308455 -0.011450211 4 6 0.015020537 -0.069675855 -0.033811484 5 6 0.014733570 0.014761942 -0.007244344 6 6 -0.011699340 -0.033549269 0.015087164 7 1 0.002735884 0.000875135 -0.000681138 8 1 -0.003144623 0.001407528 0.000885333 9 1 -0.001377944 0.001537392 -0.000897146 10 1 -0.006945138 0.048210354 -0.030988145 11 1 -0.011442434 -0.007982077 -0.051991569 12 1 0.001319273 0.002040480 0.001556736 13 1 -0.025020948 0.045033622 0.084923398 14 1 0.038795381 0.017439150 0.036724872 ------------------------------------------------------------------- Cartesian Forces: Max 0.084923398 RMS 0.026833795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068538016 RMS 0.018342531 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.12936 -0.12931 -0.07335 -0.00527 0.00043 Eigenvalues --- 0.00635 0.00937 0.01642 0.01884 0.02377 Eigenvalues --- 0.02673 0.03257 0.07137 0.07889 0.10297 Eigenvalues --- 0.10524 0.10843 0.11090 0.11579 0.14105 Eigenvalues --- 0.15438 0.17023 0.22973 0.25451 0.25844 Eigenvalues --- 0.27102 0.27641 0.30067 0.35606 0.46737 Eigenvalues --- 0.52104 0.54205 0.63075 0.69766 0.80360 Eigenvalues --- 1.14220 RFO step: Lambda=-1.14705150D+00 EMin=-1.12936468D+00 Quartic linear search produced a step of 0.77119. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.08491735 RMS(Int)= 0.05275364 Iteration 2 RMS(Cart)= 0.04532870 RMS(Int)= 0.02019713 Iteration 3 RMS(Cart)= 0.00458261 RMS(Int)= 0.01958980 Iteration 4 RMS(Cart)= 0.00012524 RMS(Int)= 0.01958959 Iteration 5 RMS(Cart)= 0.00000723 RMS(Int)= 0.01958959 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.01958959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69803 0.01912 0.03116 -0.03414 -0.00693 2.69110 R2 2.58211 -0.01232 -0.02769 0.01194 -0.01637 2.56573 R3 2.05841 -0.00214 -0.01005 0.00437 -0.00568 2.05273 R4 2.56457 -0.00419 -0.03693 0.02514 -0.01502 2.54955 R5 2.06353 -0.00275 -0.00746 0.00346 -0.00401 2.05953 R6 2.76067 0.02009 0.06374 -0.11789 -0.05351 2.70715 R7 2.06475 -0.00138 -0.00686 0.00270 -0.00416 2.06059 R8 2.80777 0.03865 0.08882 -0.17650 -0.08381 2.72396 R9 2.17073 0.04416 0.04763 -0.17515 -0.12752 2.04321 R10 2.23005 0.04538 0.24429 -0.11801 0.12628 2.35633 R11 2.67689 0.02714 0.02114 -0.02911 -0.00492 2.67197 R12 2.19888 0.01276 0.06202 -0.14150 -0.07948 2.11940 R13 2.03166 0.06854 0.23236 -0.14635 0.08601 2.11767 R14 2.06698 -0.00142 -0.00564 0.00488 -0.00076 2.06622 A1 2.10256 0.00379 0.00404 -0.02489 -0.02120 2.08136 A2 2.08396 -0.00400 -0.00532 0.00930 0.00381 2.08778 A3 2.09556 0.00010 0.00054 0.01493 0.01501 2.11057 A4 2.10440 0.00242 0.00459 -0.01821 -0.01650 2.08789 A5 2.08280 -0.00342 -0.00557 0.00587 0.00170 2.08450 A6 2.09582 0.00098 0.00087 0.01235 0.01461 2.11042 A7 2.11555 0.00250 0.01118 0.00148 0.01424 2.12979 A8 2.08830 0.00030 -0.00337 0.00551 0.00118 2.08947 A9 2.07914 -0.00282 -0.00794 -0.00720 -0.01601 2.06313 A10 2.05145 -0.00400 -0.02207 0.03506 0.01679 2.06824 A11 2.22622 0.02364 0.06495 -0.08920 -0.03378 2.19244 A12 1.42988 0.01698 0.00415 0.04611 0.04923 1.47911 A13 1.99004 -0.02144 -0.05355 0.06490 0.01117 2.00121 A14 2.79745 -0.01352 0.01494 -0.08144 -0.07222 2.72523 A15 0.83223 0.01100 0.08506 -0.14688 -0.05406 0.77816 A16 2.04620 -0.01096 -0.02561 0.02133 -0.01498 2.03121 A17 2.18305 0.01257 0.03573 -0.11710 -0.10739 2.07566 A18 1.38853 0.04458 0.07778 0.05280 0.16854 1.55707 A19 2.02406 -0.00579 -0.03041 0.06419 0.03809 2.06215 A20 1.02216 0.00385 0.11124 0.07368 0.31521 1.33737 A21 2.14245 0.00590 0.02530 -0.01389 0.01795 2.16040 A22 2.07975 -0.00108 -0.00790 0.00865 -0.00274 2.07701 A23 2.06039 -0.00488 -0.01779 0.00454 -0.01709 2.04330 A24 3.43472 0.03362 0.05217 0.07414 0.15356 3.58828 A25 3.55023 0.03202 0.20654 0.20207 0.38315 3.93337 D1 0.02442 0.00054 0.01194 -0.00087 0.01142 0.03584 D2 -3.09739 0.00179 0.02319 -0.00167 0.02043 -3.07696 D3 3.11563 -0.00199 -0.01341 -0.01553 -0.02685 3.08878 D4 -0.00618 -0.00074 -0.00216 -0.01633 -0.01784 -0.02402 D5 -0.05142 -0.00237 -0.02614 -0.01191 -0.03542 -0.08683 D6 3.05263 -0.00459 -0.04443 -0.03394 -0.07556 2.97707 D7 3.14090 0.00030 -0.00056 0.00302 0.00371 -3.13858 D8 -0.03824 -0.00192 -0.01885 -0.01901 -0.03644 -0.07468 D9 0.04840 0.00326 0.02576 -0.00278 0.02145 0.06984 D10 -3.11465 0.00182 0.01519 -0.01418 -0.00061 -3.11526 D11 -3.11313 0.00195 0.01441 -0.00206 0.01215 -3.10098 D12 0.00700 0.00051 0.00384 -0.01346 -0.00990 -0.00290 D13 -0.09144 -0.00444 -0.04738 0.01444 -0.03363 -0.12507 D14 -3.03247 0.00984 0.05881 -0.06329 -0.00148 -3.03395 D15 2.99212 -0.00901 -0.07592 0.00571 -0.07405 2.91807 D16 3.07150 -0.00304 -0.03689 0.02563 -0.01210 3.05940 D17 0.13047 0.01123 0.06930 -0.05211 0.02005 0.15053 D18 -0.12813 -0.00762 -0.06543 0.01690 -0.05251 -0.18064 D19 0.06371 0.00238 0.03267 -0.02566 0.00978 0.07349 D20 -2.80633 0.02220 0.17084 0.10344 0.24189 -2.56444 D21 2.79666 -0.02964 -0.17387 -0.22773 -0.37336 2.42330 D22 3.03151 -0.00509 -0.05517 0.02435 -0.02421 3.00730 D23 0.16147 0.01474 0.08301 0.15345 0.20790 0.36937 D24 -0.51872 -0.03710 -0.26170 -0.17771 -0.40736 -0.92607 D25 -2.90685 0.00987 0.11942 -0.03782 0.08319 -2.82367 D26 0.50629 0.02970 0.25759 0.09129 0.31529 0.82159 D27 -0.17389 -0.02214 -0.08712 -0.23988 -0.29996 -0.47385 D28 0.00529 0.00065 0.00242 0.02675 0.02462 0.02991 D29 -3.09915 0.00277 0.02044 0.04845 0.06377 -3.03537 D30 2.90023 -0.01435 -0.11955 -0.11857 -0.22836 2.67188 D31 -0.20421 -0.01222 -0.10153 -0.09687 -0.18920 -0.39341 Item Value Threshold Converged? Maximum Force 0.068538 0.000450 NO RMS Force 0.018343 0.000300 NO Maximum Displacement 0.670705 0.001800 NO RMS Displacement 0.121441 0.001200 NO Predicted change in Energy=-3.222361D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.421954 0.975943 0.075428 2 6 0 -2.999579 0.955401 0.009153 3 6 0 -2.319068 2.117150 -0.077383 4 6 0 -2.976438 3.388727 -0.020873 5 6 0 -4.417575 3.418791 -0.024739 6 6 0 -5.072184 2.165931 0.007936 7 1 0 -4.972083 0.039502 0.095299 8 1 0 -2.477534 -0.001259 0.001856 9 1 0 -1.231387 2.102144 -0.153082 10 1 0 -2.504753 4.348930 -0.177590 11 1 0 -4.940940 4.276446 -0.523099 12 1 0 -6.160455 2.170177 -0.097741 13 1 0 -4.387414 4.226932 0.751018 14 1 0 -1.826617 3.847974 0.126777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424066 0.000000 3 C 2.397464 1.349164 0.000000 4 C 2.814306 2.433621 1.432563 0.000000 5 C 2.444905 2.842561 2.469975 1.441456 0.000000 6 C 1.357728 2.400224 2.754870 2.426564 1.413945 7 H 1.086259 2.176480 3.374157 3.900437 3.426585 8 H 2.177407 1.089854 2.125805 3.426576 3.932074 9 H 3.391204 2.113727 1.090415 2.172090 3.449902 10 H 3.888023 3.434496 2.241732 1.081220 2.132466 11 H 3.394246 3.883493 3.425703 2.213492 1.121537 12 H 2.116263 3.387956 3.841807 3.410093 2.145226 13 H 3.320625 3.630340 3.068466 1.813631 1.120625 14 H 3.871301 3.123564 1.811061 1.246915 2.630631 6 7 8 9 10 6 C 0.000000 7 H 2.130576 0.000000 8 H 3.380674 2.496631 0.000000 9 H 3.844700 4.278901 2.449733 0.000000 10 H 3.375146 4.973265 4.353973 2.582655 0.000000 11 H 2.180252 4.281949 4.964142 4.315702 2.461633 12 H 1.093398 2.447298 4.276559 4.929848 4.256466 13 H 2.295388 4.278596 4.699626 3.910579 2.102762 14 H 3.657471 4.939576 3.905879 1.865622 0.896361 11 12 13 14 11 H 0.000000 12 H 2.470732 0.000000 13 H 1.390042 2.845050 0.000000 14 H 3.210130 4.652694 2.662886 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 1.432782 -0.372983 0.047629 2 6 0 1.066255 1.002531 0.007846 3 6 0 -0.237721 1.343906 -0.050069 4 6 0 -1.282586 0.365784 0.011354 5 6 0 -0.921420 -1.029358 -0.019209 6 6 0 0.462257 -1.320334 -0.015893 7 1 0 2.483392 -0.648969 0.044413 8 1 0 1.845551 1.764351 -0.002639 9 1 0 -0.519133 2.395923 -0.105493 10 1 0 -2.337317 0.561803 -0.123392 11 1 0 -1.614264 -1.758325 -0.515616 12 1 0 0.750887 -2.367387 -0.141953 13 1 0 -1.693298 -1.230529 0.767896 14 1 0 -2.033220 1.345861 0.186836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4120525 5.1531608 2.6678681 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2130069694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.002188 -0.001715 -0.014610 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.216958105456 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0110 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 -0.027154519 0.007364482 -0.004731244 2 6 0.023323065 -0.012964495 0.001568079 3 6 0.007433832 -0.030916935 -0.009605135 4 6 0.038900393 -0.073240623 -0.028572995 5 6 -0.003355645 0.085872038 0.023917513 6 6 -0.032243206 -0.049515425 0.003755416 7 1 0.001155997 -0.001001992 0.000891673 8 1 -0.002238228 0.000847019 0.000813328 9 1 0.001937693 -0.000463115 -0.001517033 10 1 -0.010844748 0.085776369 -0.048272335 11 1 0.001328858 -0.011718792 -0.033945133 12 1 -0.000565792 0.001475944 0.004082687 13 1 -0.036090865 -0.004179847 0.044876967 14 1 0.038413166 0.002665373 0.046738212 ------------------------------------------------------------------- Cartesian Forces: Max 0.085872038 RMS 0.030830325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078441497 RMS 0.020238309 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.17D-02 DEPred=-3.22D-01 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.05D+00 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.13996 -0.07487 -0.00525 0.00042 0.00629 Eigenvalues --- 0.00936 0.01593 0.01685 0.02307 0.02395 Eigenvalues --- 0.02879 0.03270 0.07203 0.07799 0.10173 Eigenvalues --- 0.10431 0.10835 0.11056 0.11591 0.14095 Eigenvalues --- 0.15438 0.17239 0.25487 0.25842 0.27076 Eigenvalues --- 0.27648 0.31091 0.34330 0.43301 0.49490 Eigenvalues --- 0.52102 0.54578 0.63994 0.71103 0.82467 Eigenvalues --- 1.14287 RFO step: Lambda=-1.44580801D-01 EMin=-1.39962818D-01 I= 1 Eig= -1.40D-01 Dot1= 6.31D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -7.49D-02 Dot1= -1.99D-02 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -5.25D-03 Dot1= 2.32D-04 I= 3 Stepn= 1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 2.64D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.01D-02. Quartic linear search produced a step of 0.49682. Iteration 1 RMS(Cart)= 0.07711895 RMS(Int)= 0.02004572 Iteration 2 RMS(Cart)= 0.01632624 RMS(Int)= 0.00797141 Iteration 3 RMS(Cart)= 0.00047985 RMS(Int)= 0.00795820 Iteration 4 RMS(Cart)= 0.00000692 RMS(Int)= 0.00795819 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00795819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69110 0.03034 -0.00344 0.01564 0.00949 2.70059 R2 2.56573 -0.00119 -0.00813 -0.00782 -0.01677 2.54896 R3 2.05273 0.00029 -0.00282 -0.00244 -0.00526 2.04748 R4 2.54955 0.01283 -0.00746 -0.01469 -0.02404 2.52551 R5 2.05953 -0.00182 -0.00199 -0.00232 -0.00431 2.05522 R6 2.70715 0.03657 -0.02659 0.04514 0.01920 2.72635 R7 2.06059 0.00204 -0.00207 -0.00495 -0.00702 2.05357 R8 2.72396 0.06696 -0.04164 0.05288 0.01402 2.73797 R9 2.04321 0.07844 -0.06335 0.33340 0.27004 2.31326 R10 2.35633 0.04194 0.06274 -0.22450 -0.16177 2.19456 R11 2.67197 0.05266 -0.00245 0.01342 0.01278 2.68475 R12 2.11940 0.00550 -0.03949 0.03723 -0.00226 2.11714 R13 2.11767 0.02708 0.04273 0.07549 0.11822 2.23590 R14 2.06622 0.00017 -0.00038 -0.00213 -0.00251 2.06371 A1 2.08136 0.01002 -0.01053 0.01071 -0.00018 2.08118 A2 2.08778 -0.00665 0.00190 -0.00556 -0.00368 2.08410 A3 2.11057 -0.00342 0.00746 -0.00520 0.00214 2.11271 A4 2.08789 0.00572 -0.00820 0.00364 -0.00599 2.08191 A5 2.08450 -0.00459 0.00085 -0.00179 -0.00022 2.08429 A6 2.11042 -0.00118 0.00726 -0.00166 0.00630 2.11672 A7 2.12979 -0.00116 0.00707 -0.00612 0.00260 2.13239 A8 2.08947 0.00025 0.00059 0.00713 0.00669 2.09616 A9 2.06313 0.00090 -0.00796 -0.00110 -0.00987 2.05325 A10 2.06824 -0.00356 0.00834 0.00389 0.01365 2.08189 A11 2.19244 0.03376 -0.01678 0.03368 0.00733 2.19977 A12 1.47911 0.01096 0.02446 0.02605 0.05141 1.53053 A13 2.00121 -0.03278 0.00555 -0.00204 -0.00091 2.00029 A14 2.72523 -0.00858 -0.03588 -0.02696 -0.06596 2.65927 A15 0.77816 0.02907 -0.02686 -0.06978 -0.09114 0.68703 A16 2.03121 -0.01187 -0.00744 -0.02180 -0.03522 1.99599 A17 2.07566 0.00313 -0.05335 -0.00214 -0.05970 2.01596 A18 1.55707 0.04562 0.08374 0.04214 0.13968 1.69675 A19 2.06215 0.00210 0.01892 0.00173 0.00826 2.07041 A20 1.33737 0.00519 0.15660 0.06340 0.26929 1.60666 A21 2.16040 0.00046 0.00892 0.01169 0.02490 2.18531 A22 2.07701 0.00090 -0.00136 -0.00547 -0.00935 2.06766 A23 2.04330 -0.00130 -0.00849 -0.00697 -0.01798 2.02532 A24 3.58828 0.03375 0.07629 0.02034 0.10446 3.69274 A25 3.93337 0.01881 0.19035 0.05309 0.23405 4.16742 D1 0.03584 -0.00043 0.00568 0.00584 0.01227 0.04811 D2 -3.07696 0.00159 0.01015 -0.00135 0.00813 -3.06883 D3 3.08878 -0.00115 -0.01334 0.00490 -0.00729 3.08149 D4 -0.02402 0.00087 -0.00886 -0.00229 -0.01143 -0.03545 D5 -0.08683 -0.00240 -0.01760 0.00480 -0.01172 -0.09856 D6 2.97707 -0.00160 -0.03754 -0.00731 -0.04469 2.93238 D7 -3.13858 -0.00151 0.00184 0.00576 0.00847 -3.13011 D8 -0.07468 -0.00072 -0.01810 -0.00636 -0.02449 -0.09917 D9 0.06984 0.00403 0.01065 -0.01934 -0.01011 0.05973 D10 -3.11526 0.00390 -0.00030 -0.02165 -0.02434 -3.13961 D11 -3.10098 0.00193 0.00604 -0.01205 -0.00601 -3.10699 D12 -0.00290 0.00180 -0.00492 -0.01436 -0.02024 -0.02314 D13 -0.12507 -0.00311 -0.01671 0.02113 0.00380 -0.12127 D14 -3.03395 0.01534 -0.00074 -0.16968 -0.17266 3.07658 D15 2.91807 -0.00936 -0.03679 0.03176 -0.00784 2.91023 D16 3.05940 -0.00297 -0.00601 0.02321 0.01731 3.07671 D17 0.15053 0.01548 0.00996 -0.16760 -0.15915 -0.00862 D18 -0.18064 -0.00922 -0.02609 0.03383 0.00567 -0.17497 D19 0.07349 0.00025 0.00486 -0.00944 -0.00216 0.07133 D20 -2.56444 0.01327 0.12018 0.03544 0.13978 -2.42466 D21 2.42330 -0.01857 -0.18549 -0.06253 -0.23621 2.18710 D22 3.00730 -0.00790 -0.01203 0.16557 0.15559 -3.12029 D23 0.36937 0.00513 0.10329 0.21045 0.29753 0.66690 D24 -0.92607 -0.02671 -0.20238 0.11249 -0.07845 -1.00453 D25 -2.82367 0.01145 0.04133 -0.05088 -0.00765 -2.83132 D26 0.82159 0.02447 0.15664 -0.00600 0.13428 0.95587 D27 -0.47385 -0.00737 -0.14903 -0.10397 -0.24170 -0.71556 D28 0.02991 0.00213 0.01223 -0.00347 0.00613 0.03604 D29 -3.03537 0.00125 0.03168 0.00839 0.03808 -2.99729 D30 2.67188 -0.01044 -0.11345 -0.04907 -0.16127 2.51060 D31 -0.39341 -0.01131 -0.09400 -0.03722 -0.12932 -0.52273 Item Value Threshold Converged? Maximum Force 0.078441 0.000450 NO RMS Force 0.020238 0.000300 NO Maximum Displacement 0.344672 0.001800 NO RMS Displacement 0.087673 0.001200 NO Predicted change in Energy=-6.472616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.422792 0.991627 0.104017 2 6 0 -2.997631 0.949252 0.006969 3 6 0 -2.315892 2.093029 -0.107407 4 6 0 -2.963896 3.381311 -0.064162 5 6 0 -4.411172 3.446310 -0.044129 6 6 0 -5.053776 2.180957 0.021816 7 1 0 -4.981421 0.063972 0.140249 8 1 0 -2.490712 -0.012957 0.004289 9 1 0 -1.232023 2.076160 -0.183986 10 1 0 -2.405157 4.469975 -0.097261 11 1 0 -4.866975 4.247217 -0.681277 12 1 0 -6.138725 2.187140 -0.102541 13 1 0 -4.516880 4.104468 0.933411 14 1 0 -1.910929 3.854325 0.062972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429090 0.000000 3 C 2.386800 1.336441 0.000000 4 C 2.804862 2.433333 1.442723 0.000000 5 C 2.459177 2.869845 2.495110 1.448873 0.000000 6 C 1.348853 2.396884 2.742342 2.411605 1.420707 7 H 1.083477 2.176444 3.359085 3.888049 3.435024 8 H 2.179923 1.087575 2.116179 3.427775 3.956898 9 H 3.382331 2.103272 1.086702 2.171902 3.464658 10 H 4.026198 3.571748 2.378643 1.224122 2.252733 11 H 3.378291 3.852882 3.387901 2.179985 1.120342 12 H 2.101511 3.377993 3.823995 3.392205 2.138542 13 H 3.222814 3.622403 3.158091 1.982389 1.183186 14 H 3.808698 3.102177 1.815265 1.161312 2.535579 6 7 8 9 10 6 C 0.000000 7 H 2.121529 0.000000 8 H 3.373850 2.495604 0.000000 9 H 3.828724 4.267554 2.446253 0.000000 10 H 3.502708 5.109443 4.484898 2.667230 0.000000 11 H 2.190585 4.264685 4.926023 4.263057 2.539930 12 H 1.092071 2.430256 4.261437 4.908633 4.376173 13 H 2.195258 4.143731 4.682074 4.019066 2.378078 14 H 3.560806 4.878593 3.910941 1.919315 0.805582 11 12 13 14 11 H 0.000000 12 H 2.489216 0.000000 13 H 1.658361 2.716565 0.000000 14 H 3.073512 4.547654 2.758844 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 1.390837 -0.487616 0.055890 2 6 0 1.146626 0.919605 0.007028 3 6 0 -0.112664 1.362786 -0.055062 4 6 0 -1.244814 0.470115 -0.001919 5 6 0 -1.020801 -0.961056 -0.030197 6 6 0 0.348305 -1.340284 -0.018192 7 1 0 2.411534 -0.851018 0.049569 8 1 0 1.988604 1.607940 -0.002281 9 1 0 -0.313525 2.430031 -0.094607 10 1 0 -2.423164 0.801453 0.011572 11 1 0 -1.735006 -1.548743 -0.662414 12 1 0 0.553534 -2.400667 -0.179706 13 1 0 -1.613866 -1.223909 0.959303 14 1 0 -1.913048 1.403612 0.173276 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3995093 5.1152366 2.6691222 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.9505257368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999212 -0.003080 -0.002435 0.039486 Ang= -4.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.193914495459 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0098 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 -0.018090015 0.000550029 -0.005529559 2 6 0.010340865 -0.025017215 0.003310347 3 6 0.010965060 -0.002351809 -0.005088531 4 6 0.003169598 -0.062945923 -0.024782485 5 6 0.003554154 0.096144192 0.043224420 6 6 -0.037852495 -0.044016548 -0.007169057 7 1 0.000404242 -0.002702519 0.002075566 8 1 -0.001867851 -0.000405052 0.000455558 9 1 0.003736557 -0.000236020 -0.002142411 10 1 -0.047257552 0.090577130 -0.030169584 11 1 0.002538626 -0.013902557 -0.012241663 12 1 -0.002740651 0.001777271 0.005490751 13 1 -0.017485860 -0.017571259 -0.005763236 14 1 0.090585323 -0.019899719 0.038329884 ------------------------------------------------------------------- Cartesian Forces: Max 0.096144192 RMS 0.031951316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078224935 RMS 0.021517807 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06485 -0.00533 0.00042 0.00629 0.00936 Eigenvalues --- 0.01581 0.01722 0.02362 0.02533 0.03225 Eigenvalues --- 0.03456 0.06617 0.07221 0.08698 0.10415 Eigenvalues --- 0.10816 0.10929 0.11301 0.11773 0.14196 Eigenvalues --- 0.15651 0.17309 0.25499 0.25842 0.27046 Eigenvalues --- 0.27649 0.31516 0.34838 0.43539 0.49241 Eigenvalues --- 0.52152 0.54482 0.64024 0.71922 0.85555 Eigenvalues --- 1.28192 RFO step: Lambda=-7.72532391D-02 EMin=-6.48459690D-02 Quartic linear search produced a step of 0.07128. Iteration 1 RMS(Cart)= 0.09921398 RMS(Int)= 0.06793092 Iteration 2 RMS(Cart)= 0.03952278 RMS(Int)= 0.02815097 Iteration 3 RMS(Cart)= 0.01068725 RMS(Int)= 0.02187205 Iteration 4 RMS(Cart)= 0.00130793 RMS(Int)= 0.02184948 Iteration 5 RMS(Cart)= 0.00011586 RMS(Int)= 0.02184931 Iteration 6 RMS(Cart)= 0.00001334 RMS(Int)= 0.02184931 Iteration 7 RMS(Cart)= 0.00000142 RMS(Int)= 0.02184931 Iteration 8 RMS(Cart)= 0.00000016 RMS(Int)= 0.02184931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70059 0.02635 0.00068 0.05446 0.04920 2.74978 R2 2.54896 0.00727 -0.00120 -0.02003 -0.02722 2.52174 R3 2.04748 0.00217 -0.00037 0.00764 0.00727 2.05474 R4 2.52551 0.02989 -0.00171 0.03911 0.03729 2.56280 R5 2.05522 -0.00051 -0.00031 -0.01202 -0.01232 2.04289 R6 2.72635 0.02248 0.00137 -0.00820 -0.00146 2.72489 R7 2.05357 0.00388 -0.00050 0.00335 0.00285 2.05642 R8 2.73797 0.04417 0.00100 0.06611 0.07345 2.81143 R9 2.31326 0.05980 0.01925 0.24483 0.26408 2.57734 R10 2.19456 0.07822 -0.01153 0.06722 0.05569 2.25026 R11 2.68475 0.05497 0.00091 0.11201 0.11266 2.79741 R12 2.11714 -0.00401 -0.00016 0.05445 0.05429 2.17142 R13 2.23590 -0.01297 0.00843 -0.02611 -0.01768 2.21822 R14 2.06371 0.00211 -0.00018 -0.00734 -0.00751 2.05620 A1 2.08118 0.00622 -0.00001 0.02879 0.02412 2.10530 A2 2.08410 -0.00479 -0.00026 -0.03389 -0.03161 2.05249 A3 2.11271 -0.00129 0.00015 0.00472 0.00716 2.11987 A4 2.08191 0.00448 -0.00043 0.00234 0.00260 2.08451 A5 2.08429 -0.00424 -0.00002 -0.01380 -0.01408 2.07020 A6 2.11672 -0.00029 0.00045 0.01100 0.01098 2.12770 A7 2.13239 -0.00186 0.00019 -0.01825 -0.00707 2.12532 A8 2.09616 0.00101 0.00048 0.01027 0.00492 2.10108 A9 2.05325 0.00090 -0.00070 0.00801 0.00208 2.05533 A10 2.08189 -0.00083 0.00097 0.01896 -0.00581 2.07608 A11 2.19977 0.05871 0.00052 0.11116 0.03785 2.23762 A12 1.53053 -0.01681 0.00366 0.14666 0.16328 1.69381 A13 2.00029 -0.05838 -0.00007 -0.15009 -0.11825 1.88204 A14 2.65927 0.01723 -0.00470 -0.19725 -0.21500 2.44426 A15 0.68703 0.07595 -0.00650 0.09759 0.22122 0.90825 A16 1.99599 -0.00336 -0.00251 -0.01325 -0.00530 1.99070 A17 2.01596 0.00190 -0.00426 0.02199 0.01159 2.02755 A18 1.69675 0.02265 0.00996 0.09873 0.10367 1.80042 A19 2.07041 -0.00340 0.00059 -0.04056 -0.04626 2.02415 A20 1.60666 0.00197 0.01919 -0.01649 0.00367 1.61033 A21 2.18531 -0.00486 0.00177 -0.03232 -0.02960 2.15570 A22 2.06766 0.00388 -0.00067 0.03976 0.03868 2.10634 A23 2.02532 0.00124 -0.00128 -0.00582 -0.00783 2.01749 A24 3.69274 0.01929 0.00745 0.08547 0.09837 3.79112 A25 4.16742 0.00560 0.01668 -0.02600 -0.01118 4.15624 D1 0.04811 -0.00126 0.00087 0.02800 0.02961 0.07772 D2 -3.06883 0.00096 0.00058 0.04873 0.04619 -3.02263 D3 3.08149 0.00006 -0.00052 0.02434 0.02666 3.10815 D4 -0.03545 0.00228 -0.00081 0.04507 0.04324 0.00779 D5 -0.09856 -0.00110 -0.00084 -0.02643 -0.02363 -0.12219 D6 2.93238 0.00185 -0.00319 -0.00817 -0.00877 2.92361 D7 -3.13011 -0.00223 0.00060 -0.02028 -0.01816 3.13492 D8 -0.09917 0.00072 -0.00175 -0.00203 -0.00330 -0.10247 D9 0.05973 0.00356 -0.00072 0.06065 0.05492 0.11465 D10 -3.13961 0.00480 -0.00174 0.06148 0.05341 -3.08619 D11 -3.10699 0.00125 -0.00043 0.03916 0.03740 -3.06959 D12 -0.02314 0.00248 -0.00144 0.03999 0.03589 0.01275 D13 -0.12127 -0.00184 0.00027 -0.14612 -0.13544 -0.25671 D14 3.07658 0.01149 -0.01231 0.31621 0.30156 -2.90505 D15 2.91023 -0.00195 -0.00056 -0.31732 -0.33938 2.57085 D16 3.07671 -0.00305 0.00123 -0.14703 -0.13407 2.94264 D17 -0.00862 0.01028 -0.01134 0.31530 0.30293 0.29431 D18 -0.17497 -0.00316 0.00040 -0.31823 -0.33801 -0.51298 D19 0.07133 -0.00066 -0.00015 0.13691 0.13022 0.20155 D20 -2.42466 0.00743 0.00996 0.19688 0.20156 -2.22311 D21 2.18710 -0.00626 -0.01684 0.16291 0.14140 2.32850 D22 -3.12029 -0.00903 0.01109 -0.26665 -0.22130 2.94159 D23 0.66690 -0.00094 0.02121 -0.20669 -0.14996 0.51693 D24 -1.00453 -0.01463 -0.00559 -0.24066 -0.21012 -1.21465 D25 -2.83132 0.00744 -0.00055 0.42386 0.38895 -2.44237 D26 0.95587 0.01552 0.00957 0.48382 0.46029 1.41616 D27 -0.71556 0.00183 -0.01723 0.44985 0.40013 -0.31542 D28 0.03604 0.00217 0.00044 -0.05569 -0.05522 -0.01918 D29 -2.99729 -0.00087 0.00271 -0.07620 -0.07214 -3.06943 D30 2.51060 -0.00411 -0.01149 -0.09268 -0.10367 2.40693 D31 -0.52273 -0.00715 -0.00922 -0.11319 -0.12059 -0.64333 Item Value Threshold Converged? Maximum Force 0.078225 0.000450 NO RMS Force 0.021518 0.000300 NO Maximum Displacement 0.769199 0.001800 NO RMS Displacement 0.128027 0.001200 NO Predicted change in Energy=-8.310130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.437367 0.985713 0.125292 2 6 0 -2.991526 0.918107 -0.024227 3 6 0 -2.280028 2.065898 -0.148932 4 6 0 -2.895902 3.361049 0.001088 5 6 0 -4.379965 3.460769 -0.030413 6 6 0 -5.074365 2.156022 0.052059 7 1 0 -4.981464 0.046605 0.190882 8 1 0 -2.520785 -0.053940 -0.071161 9 1 0 -1.204819 2.031869 -0.313143 10 1 0 -2.388048 4.580858 -0.336971 11 1 0 -4.821266 4.219772 -0.771713 12 1 0 -6.157960 2.193649 -0.039354 13 1 0 -4.621098 4.148824 0.889539 14 1 0 -1.953388 3.917593 0.470014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455123 0.000000 3 C 2.428191 1.356173 0.000000 4 C 2.834389 2.444944 1.441952 0.000000 5 C 2.480613 2.897056 2.523777 1.487742 0.000000 6 C 1.334448 2.424144 2.803006 2.490058 1.480324 7 H 1.087322 2.183035 3.389805 3.920604 3.473801 8 H 2.189238 1.081053 2.134883 3.436289 3.976354 9 H 3.425790 2.125150 1.088208 2.173758 3.493314 10 H 4.163948 3.725284 2.524293 1.363867 2.305712 11 H 3.378037 3.848074 3.388941 2.245362 1.149068 12 H 2.108710 3.413728 3.881583 3.464892 2.183332 13 H 3.259310 3.732024 3.301154 2.094334 1.173829 14 H 3.858096 3.212307 1.979536 1.190784 2.519402 6 7 8 9 10 6 C 0.000000 7 H 2.116021 0.000000 8 H 3.379333 2.476634 0.000000 9 H 3.888724 4.296320 2.478088 0.000000 10 H 3.639708 5.250132 4.644312 2.810329 0.000000 11 H 2.236453 4.285741 4.903835 4.251576 2.497986 12 H 1.088095 2.459055 4.275712 4.963340 4.472089 13 H 2.208638 4.176864 4.795570 4.195105 2.584084 14 H 3.608090 4.922571 4.048195 2.174775 1.131405 11 12 13 14 11 H 0.000000 12 H 2.535404 0.000000 13 H 1.674771 2.654712 0.000000 14 H 3.139733 4.572730 2.710377 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 1.432161 -0.388390 0.073319 2 6 0 1.078822 1.020978 -0.005521 3 6 0 -0.227563 1.377374 -0.079984 4 6 0 -1.287586 0.409388 0.056323 5 6 0 -0.958881 -1.037898 -0.047088 6 6 0 0.491804 -1.330994 -0.016006 7 1 0 2.489163 -0.642002 0.099726 8 1 0 1.873711 1.752763 -0.041829 9 1 0 -0.507300 2.423100 -0.191353 10 1 0 -2.610306 0.559525 -0.240329 11 1 0 -1.579172 -1.645975 -0.799311 12 1 0 0.763683 -2.374648 -0.160294 13 1 0 -1.524271 -1.506391 0.868730 14 1 0 -2.078053 1.130878 0.578414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2057423 4.9689146 2.5966306 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4249589338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999112 -0.003609 0.000719 -0.041972 Ang= -4.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.128196945620 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0066 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 0.004157650 -0.012250989 -0.005713198 2 6 0.005923750 0.006399904 0.000872796 3 6 0.001017624 -0.018311031 -0.014378757 4 6 0.041202477 0.051096592 -0.025304180 5 6 -0.005299084 0.054317044 0.037567894 6 6 -0.013822974 0.009039263 -0.008748209 7 1 0.000818706 -0.001288176 0.001737355 8 1 -0.000281696 -0.001285253 0.000974279 9 1 0.001163110 -0.000085292 -0.000672283 10 1 -0.016210379 -0.055328880 -0.012756079 11 1 0.012339753 -0.023981315 -0.000110556 12 1 -0.001489212 0.002095389 0.005415007 13 1 -0.004181858 -0.019551381 -0.009425086 14 1 -0.025337870 0.009134125 0.030541018 ------------------------------------------------------------------- Cartesian Forces: Max 0.055328880 RMS 0.020068038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052359103 RMS 0.011071975 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.57D-02 DEPred=-8.31D-02 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 1.22D+00 DXNew= 8.4853D-01 3.6462D+00 Trust test= 7.91D-01 RLast= 1.22D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -22.65327 -0.00525 0.00035 0.00603 0.00929 Eigenvalues --- 0.01114 0.01628 0.02067 0.02369 0.02792 Eigenvalues --- 0.03263 0.04587 0.06560 0.08349 0.10257 Eigenvalues --- 0.10554 0.10812 0.11039 0.11473 0.13565 Eigenvalues --- 0.14284 0.16381 0.17285 0.25461 0.25840 Eigenvalues --- 0.27021 0.27655 0.31906 0.36382 0.46340 Eigenvalues --- 0.52312 0.54401 0.61622 0.69457 0.74211 Eigenvalues --- 0.98227 RFO step: Lambda=-2.26537618D+01 EMin=-2.26532680D+01 I= 1 Eig= -2.27D+01 Dot1= -6.35D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -5.25D-03 Dot1= -1.25D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 6.47D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.65D-04. Quartic linear search produced a step of 0.32442. Iteration 1 RMS(Cart)= 0.09808431 RMS(Int)= 0.02103031 Iteration 2 RMS(Cart)= 0.01142040 RMS(Int)= 0.01698863 Iteration 3 RMS(Cart)= 0.00045058 RMS(Int)= 0.01698520 Iteration 4 RMS(Cart)= 0.00004394 RMS(Int)= 0.01698518 Iteration 5 RMS(Cart)= 0.00000423 RMS(Int)= 0.01698518 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.01698518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74978 0.00559 0.01596 -0.06253 -0.04999 2.69979 R2 2.52174 0.01665 -0.00883 -0.03036 -0.04358 2.47816 R3 2.05474 0.00081 0.00236 -0.00524 -0.00288 2.05186 R4 2.56280 -0.00411 0.01210 -0.08247 -0.06981 2.49298 R5 2.04289 0.00099 -0.00400 -0.00130 -0.00529 2.03760 R6 2.72489 0.01429 -0.00047 -0.03980 -0.03708 2.68782 R7 2.05642 0.00125 0.00092 -0.00995 -0.00903 2.04739 R8 2.81143 0.00198 0.02383 -0.09239 -0.06427 2.74716 R9 2.57734 -0.05236 0.08567 -0.15304 -0.06737 2.50997 R10 2.25026 -0.00376 0.01807 -0.21605 -0.19799 2.05227 R11 2.79741 0.00386 0.03655 -0.13911 -0.10318 2.69423 R12 2.17142 -0.02051 0.01761 0.04413 0.06175 2.23317 R13 2.21822 -0.01799 -0.00574 0.05887 0.05314 2.27135 R14 2.05620 0.00110 -0.00244 -0.00832 -0.01076 2.04544 A1 2.10530 0.00161 0.00782 -0.01179 -0.00697 2.09832 A2 2.05249 -0.00206 -0.01025 0.00710 -0.00155 2.05094 A3 2.11987 0.00066 0.00232 0.00512 0.00887 2.12874 A4 2.08451 0.00217 0.00084 -0.00591 -0.00362 2.08089 A5 2.07020 -0.00198 -0.00457 0.00703 0.00186 2.07206 A6 2.12770 -0.00014 0.00356 -0.00069 0.00213 2.12983 A7 2.12532 -0.00380 -0.00229 0.00721 0.01104 2.13636 A8 2.10108 0.00175 0.00160 -0.00582 -0.00786 2.09322 A9 2.05533 0.00201 0.00067 -0.00176 -0.00377 2.05156 A10 2.07608 0.00507 -0.00189 -0.00933 -0.02556 2.05052 A11 2.23762 -0.01470 0.01228 -0.20251 -0.20457 2.03305 A12 1.69381 0.02748 0.05297 0.15179 0.20646 1.90027 A13 1.88204 0.00517 -0.03836 0.18488 0.14973 2.03178 A14 2.44426 -0.03732 -0.06975 -0.14121 -0.20303 2.24124 A15 0.90825 -0.00452 0.07177 -0.15695 0.03267 0.94092 A16 1.99070 -0.00081 -0.00172 0.01727 0.02299 2.01368 A17 2.02755 -0.00145 0.00376 0.00967 0.01242 2.03997 A18 1.80042 0.00969 0.03363 -0.05099 -0.02106 1.77937 A19 2.02415 -0.00362 -0.01501 -0.01251 -0.03461 1.98954 A20 1.61033 0.00492 0.00119 -0.00986 -0.00860 1.60173 A21 2.15570 -0.00382 -0.00960 0.01017 0.00103 2.15673 A22 2.10634 0.00353 0.01255 -0.00436 0.00770 2.11404 A23 2.01749 0.00037 -0.00254 -0.00612 -0.00896 2.00853 A24 3.79112 0.00888 0.03191 -0.03372 0.00193 3.79305 A25 4.15624 0.00155 -0.00363 -0.02277 -0.03089 4.12535 D1 0.07772 -0.00097 0.00961 -0.01172 0.00055 0.07827 D2 -3.02263 -0.00203 0.01499 -0.02356 -0.01084 -3.03348 D3 3.10815 0.00118 0.00865 -0.00708 0.00471 3.11286 D4 0.00779 0.00012 0.01403 -0.01892 -0.00669 0.00111 D5 -0.12219 0.00060 -0.00767 0.00993 0.00537 -0.11682 D6 2.92361 0.00166 -0.00285 0.00549 0.00199 2.92560 D7 3.13492 -0.00146 -0.00589 0.00504 0.00175 3.13667 D8 -0.10247 -0.00040 -0.00107 0.00061 -0.00163 -0.10410 D9 0.11465 -0.00083 0.01782 -0.01225 0.00020 0.11485 D10 -3.08619 -0.00151 0.01733 -0.01976 -0.01106 -3.09726 D11 -3.06959 0.00023 0.01213 0.00017 0.01198 -3.05761 D12 0.01275 -0.00045 0.01164 -0.00734 0.00072 0.01347 D13 -0.25671 0.00142 -0.04394 0.03427 -0.00328 -0.25999 D14 -2.90505 0.01134 0.09783 0.05190 0.11382 -2.79123 D15 2.57085 -0.01758 -0.11010 0.00622 -0.09680 2.47405 D16 2.94264 0.00209 -0.04349 0.04173 0.00787 2.95052 D17 0.29431 0.01201 0.09828 0.05936 0.12498 0.41928 D18 -0.51298 -0.01691 -0.10966 0.01368 -0.08564 -0.59862 D19 0.20155 -0.00153 0.04225 -0.03230 0.00902 0.21058 D20 -2.22311 0.00735 0.06539 -0.04520 0.02235 -2.20075 D21 2.32850 -0.00308 0.04587 -0.00952 0.03991 2.36841 D22 2.94159 -0.01498 -0.07179 -0.13916 -0.19934 2.74226 D23 0.51693 -0.00610 -0.04865 -0.15206 -0.18601 0.33093 D24 -1.21465 -0.01653 -0.06817 -0.11638 -0.16845 -1.38309 D25 -2.44237 0.00421 0.12618 -0.08715 0.01046 -2.43190 D26 1.41616 0.01309 0.14933 -0.10005 0.02379 1.43995 D27 -0.31542 0.00266 0.12981 -0.06437 0.04135 -0.27407 D28 -0.01918 0.00067 -0.01791 0.00999 -0.01242 -0.03159 D29 -3.06943 -0.00052 -0.02340 0.01419 -0.01003 -3.07947 D30 2.40693 -0.00727 -0.03363 0.03229 -0.00616 2.40077 D31 -0.64333 -0.00846 -0.03912 0.03648 -0.00378 -0.64711 Item Value Threshold Converged? Maximum Force 0.052359 0.000450 NO RMS Force 0.011072 0.000300 NO Maximum Displacement 0.480479 0.001800 NO RMS Displacement 0.095983 0.001200 NO Predicted change in Energy=-2.412019D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.413115 1.015409 0.110680 2 6 0 -2.994199 0.952042 -0.043442 3 6 0 -2.306566 2.073327 -0.144679 4 6 0 -2.904016 3.352241 0.029835 5 6 0 -4.355604 3.424617 -0.001739 6 6 0 -5.031414 2.170892 0.062690 7 1 0 -4.954296 0.075596 0.163838 8 1 0 -2.521997 -0.015585 -0.101309 9 1 0 -1.235373 2.038146 -0.303198 10 1 0 -2.249526 4.387010 -0.485002 11 1 0 -4.835970 4.190900 -0.762381 12 1 0 -6.109117 2.225709 -0.021810 13 1 0 -4.589142 4.146350 0.930591 14 1 0 -2.207647 3.996135 0.558888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428667 0.000000 3 C 2.371064 1.319230 0.000000 4 C 2.782930 2.403010 1.422331 0.000000 5 C 2.412515 2.822904 2.458653 1.453735 0.000000 6 C 1.311388 2.376364 2.734468 2.433616 1.425726 7 H 1.085795 2.157105 3.331154 3.867559 3.406140 8 H 2.164304 1.078251 2.100439 3.391960 3.899618 9 H 3.363826 2.083402 1.083430 2.149913 3.427684 10 H 4.050142 3.542389 2.339275 1.328217 2.365441 11 H 3.320359 3.794627 3.356122 2.250200 1.181743 12 H 2.087775 3.365325 3.807586 3.397707 2.124285 13 H 3.241301 3.700836 3.265545 2.069207 1.201947 14 H 3.734931 3.201245 2.049874 1.086014 2.292304 6 7 8 9 10 6 C 0.000000 7 H 2.099154 0.000000 8 H 3.332379 2.448406 0.000000 9 H 3.815943 4.230852 2.431866 0.000000 10 H 3.598617 5.130796 4.427676 2.564902 0.000000 11 H 2.190746 4.219906 4.846236 4.220129 2.608657 12 H 1.082400 2.447666 4.230503 4.885462 4.447720 13 H 2.202564 4.158400 4.760211 4.149039 2.745109 14 H 3.398733 4.803204 4.077815 2.349942 1.115457 11 12 13 14 11 H 0.000000 12 H 2.455875 0.000000 13 H 1.711450 2.627975 0.000000 14 H 2.948180 4.323550 2.415005 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 1.378640 -0.455462 0.066697 2 6 0 1.107113 0.945279 -0.006026 3 6 0 -0.144886 1.356300 -0.068702 4 6 0 -1.246718 0.467675 0.070351 5 6 0 -0.978658 -0.956533 -0.044193 6 6 0 0.398888 -1.323066 -0.017484 7 1 0 2.419406 -0.764062 0.089595 8 1 0 1.936984 1.633057 -0.036031 9 1 0 -0.362709 2.413164 -0.165711 10 1 0 -2.412064 0.889808 -0.407072 11 1 0 -1.621153 -1.559533 -0.831663 12 1 0 0.596082 -2.377290 -0.163484 13 1 0 -1.614158 -1.403921 0.872684 14 1 0 -2.028663 0.963625 0.637820 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4229496 5.1843247 2.7160422 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.1006173106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 -0.003584 0.001836 0.027383 Ang= -3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.115688032846 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0059 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 -0.006406310 -0.047646683 -0.001108147 2 6 0.005817230 -0.036567537 0.002481739 3 6 0.042591092 -0.002423244 -0.010010160 4 6 0.049679647 0.058040287 -0.044915555 5 6 -0.023852914 0.110477944 0.024734889 6 6 -0.051559645 0.004867326 -0.005627791 7 1 -0.001400495 -0.003830964 0.001744448 8 1 0.001303768 -0.006315524 -0.000448866 9 1 0.007090745 0.001264394 -0.001785293 10 1 -0.030470493 -0.038220944 -0.019758506 11 1 0.017634874 -0.026956625 0.008775341 12 1 -0.008890668 -0.000038976 0.005095657 13 1 -0.004818718 -0.024858844 -0.017012559 14 1 0.003281886 0.012209389 0.057834802 ------------------------------------------------------------------- Cartesian Forces: Max 0.110477944 RMS 0.030124741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059991847 RMS 0.018147119 Search for a local minimum. Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00517 0.00016 0.00523 0.00742 0.00950 Eigenvalues --- 0.01598 0.01897 0.02366 0.02705 0.03251 Eigenvalues --- 0.04448 0.06455 0.08136 0.08519 0.10383 Eigenvalues --- 0.10816 0.10958 0.11441 0.13521 0.14164 Eigenvalues --- 0.15985 0.17111 0.22587 0.25404 0.25857 Eigenvalues --- 0.27067 0.27681 0.30411 0.36777 0.47202 Eigenvalues --- 0.52453 0.54395 0.64110 0.70622 0.76964 Eigenvalues --- 1.08340 RFO step: Lambda=-6.79031295D-02 EMin=-5.16992034D-03 Quartic linear search produced a step of -0.16969. Iteration 1 RMS(Cart)= 0.10266539 RMS(Int)= 0.05928056 Iteration 2 RMS(Cart)= 0.04843316 RMS(Int)= 0.00548292 Iteration 3 RMS(Cart)= 0.00424230 RMS(Int)= 0.00266803 Iteration 4 RMS(Cart)= 0.00002742 RMS(Int)= 0.00266785 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00266785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69979 0.03811 0.00848 0.02694 0.03612 2.73592 R2 2.47816 0.05999 0.00739 0.02532 0.03281 2.51098 R3 2.05186 0.00410 0.00049 0.00516 0.00565 2.05750 R4 2.49298 0.05253 0.01185 0.03596 0.04845 2.54144 R5 2.03760 0.00626 0.00090 0.00178 0.00268 2.04028 R6 2.68782 0.04795 0.00629 0.00793 0.01403 2.70185 R7 2.04739 0.00723 0.00153 0.00341 0.00494 2.05232 R8 2.74716 0.04140 0.01091 0.04001 0.05020 2.79736 R9 2.50997 -0.03713 0.01143 -0.11300 -0.10157 2.40840 R10 2.05227 0.03752 0.03360 0.15934 0.19294 2.24521 R11 2.69423 0.05563 0.01751 0.08210 0.09916 2.79339 R12 2.23317 -0.03030 -0.01048 -0.06092 -0.07140 2.16177 R13 2.27135 -0.02719 -0.00902 -0.08029 -0.08931 2.18204 R14 2.04544 0.00845 0.00183 -0.00017 0.00166 2.04710 A1 2.09832 0.00117 0.00118 0.01693 0.01572 2.11404 A2 2.05094 -0.00113 0.00026 -0.01500 -0.01408 2.03686 A3 2.12874 0.00016 -0.00151 0.00257 0.00179 2.13053 A4 2.08089 0.00234 0.00061 0.01323 0.01237 2.09326 A5 2.07206 -0.00276 -0.00032 -0.01767 -0.01724 2.05483 A6 2.12983 0.00042 -0.00036 0.00434 0.00471 2.13454 A7 2.13636 -0.00471 -0.00187 -0.00535 -0.00983 2.12652 A8 2.09322 0.00384 0.00133 0.00936 0.01191 2.10513 A9 2.05156 0.00090 0.00064 -0.00330 -0.00138 2.05018 A10 2.05052 0.00787 0.00434 0.03522 0.03100 2.08151 A11 2.03305 -0.00440 0.03471 -0.11380 -0.08620 1.94686 A12 1.90027 0.01073 -0.03503 0.19579 0.15888 2.05915 A13 2.03178 -0.00935 -0.02541 -0.05985 -0.08683 1.94495 A14 2.24124 -0.02357 0.03445 -0.27686 -0.23610 2.00514 A15 0.94092 0.02307 -0.00554 0.31206 0.31324 1.25416 A16 2.01368 -0.00198 -0.00390 0.00174 -0.00618 2.00750 A17 2.03997 -0.00295 -0.00211 -0.04416 -0.04461 1.99537 A18 1.77937 0.01279 0.00357 0.07499 0.08056 1.85993 A19 1.98954 -0.00021 0.00587 -0.01060 -0.00620 1.98334 A20 1.60173 0.00296 0.00146 0.08104 0.08244 1.68418 A21 2.15673 -0.00419 -0.00018 -0.01928 -0.02271 2.13403 A22 2.11404 0.00127 -0.00131 0.02151 0.02128 2.13532 A23 2.00853 0.00303 0.00152 0.00157 0.00428 2.01282 A24 3.79305 0.01082 -0.00033 0.07673 0.07438 3.86743 A25 4.12535 0.00285 0.00524 0.04963 0.05405 4.17940 D1 0.07827 -0.00133 -0.00009 -0.09407 -0.09356 -0.01529 D2 -3.03348 -0.00133 0.00184 -0.09060 -0.08843 -3.12191 D3 3.11286 0.00078 -0.00080 -0.04765 -0.04878 3.06408 D4 0.00111 0.00078 0.00113 -0.04417 -0.04365 -0.04254 D5 -0.11682 0.00067 -0.00091 0.01882 0.01727 -0.09956 D6 2.92560 0.00230 -0.00034 0.06746 0.06574 2.99134 D7 3.13667 -0.00146 -0.00030 -0.02868 -0.02903 3.10764 D8 -0.10410 0.00017 0.00028 0.01996 0.01945 -0.08465 D9 0.11485 -0.00076 -0.00003 -0.00091 -0.00101 0.11384 D10 -3.09726 -0.00014 0.00188 0.01110 0.01230 -3.08495 D11 -3.05761 -0.00081 -0.00203 -0.00489 -0.00676 -3.06437 D12 0.01347 -0.00019 -0.00012 0.00712 0.00655 0.02002 D13 -0.25999 0.00145 0.00056 0.16144 0.16392 -0.09608 D14 -2.79123 0.01429 -0.01931 0.40676 0.38792 -2.40331 D15 2.47405 -0.01519 0.01643 -0.00572 0.00515 2.47920 D16 2.95052 0.00073 -0.00134 0.14921 0.15048 3.10100 D17 0.41928 0.01357 -0.02121 0.39454 0.37448 0.79376 D18 -0.59862 -0.01591 0.01453 -0.01795 -0.00828 -0.60691 D19 0.21058 -0.00183 -0.00153 -0.22142 -0.22432 -0.01375 D20 -2.20075 0.00484 -0.00379 -0.14925 -0.15442 -2.35517 D21 2.36841 -0.00468 -0.00677 -0.27105 -0.27837 2.09004 D22 2.74226 -0.01294 0.03383 -0.48537 -0.44794 2.29432 D23 0.33093 -0.00628 0.03156 -0.41320 -0.37804 -0.04711 D24 -1.38309 -0.01579 0.02858 -0.53500 -0.50199 -1.88508 D25 -2.43190 0.00699 -0.00178 -0.16653 -0.17388 -2.60579 D26 1.43995 0.01366 -0.00404 -0.09436 -0.10398 1.33598 D27 -0.27407 0.00414 -0.00702 -0.21616 -0.22793 -0.50200 D28 -0.03159 0.00133 0.00211 0.14187 0.14169 0.11010 D29 -3.07947 -0.00014 0.00170 0.09477 0.09535 -2.98411 D30 2.40077 -0.00626 0.00105 0.05753 0.05623 2.45700 D31 -0.64711 -0.00773 0.00064 0.01042 0.00990 -0.63721 Item Value Threshold Converged? Maximum Force 0.059992 0.000450 NO RMS Force 0.018147 0.000300 NO Maximum Displacement 0.704585 0.001800 NO RMS Displacement 0.144564 0.001200 NO Predicted change in Energy=-6.071798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.427331 1.015512 0.039337 2 6 0 -2.982331 0.942637 -0.013032 3 6 0 -2.256017 2.071442 -0.096370 4 6 0 -2.857875 3.364619 0.001906 5 6 0 -4.332286 3.472658 0.077522 6 6 0 -5.057068 2.185458 0.023901 7 1 0 -4.965574 0.069112 0.031010 8 1 0 -2.528457 -0.036991 -0.016156 9 1 0 -1.174818 2.027867 -0.189103 10 1 0 -2.375141 4.172119 -0.857852 11 1 0 -4.780850 4.280063 -0.597412 12 1 0 -6.133007 2.263255 -0.075069 13 1 0 -4.573347 3.991900 1.080307 14 1 0 -2.263879 4.213137 0.583970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447784 0.000000 3 C 2.418266 1.344870 0.000000 4 C 2.825403 2.425224 1.429755 0.000000 5 C 2.459280 2.869074 2.510885 1.480297 0.000000 6 C 1.328752 2.418781 2.805950 2.495467 1.478198 7 H 1.088783 2.167542 3.371536 3.911983 3.462274 8 H 2.171765 1.079668 2.127474 3.417572 3.947178 9 H 3.414073 2.115615 1.086043 2.157794 3.482545 10 H 3.870479 3.392927 2.237609 1.274470 2.279165 11 H 3.344805 3.835959 3.391731 2.212476 1.143962 12 H 2.116432 3.416817 3.881791 3.456214 2.174519 13 H 3.156553 3.608978 3.231524 2.121149 1.154686 14 H 3.898968 3.401286 2.247172 1.188112 2.254575 6 7 8 9 10 6 C 0.000000 7 H 2.118335 0.000000 8 H 3.366713 2.439881 0.000000 9 H 3.891282 4.272588 2.475053 0.000000 10 H 3.452108 4.933061 4.295180 2.546728 0.000000 11 H 2.202203 4.261590 4.903885 4.271133 2.422172 12 H 1.083278 2.487653 4.276375 4.965083 4.286965 13 H 2.147840 4.079600 4.649276 4.125388 2.936163 14 H 3.496722 4.977737 4.300435 2.561074 1.446691 11 12 13 14 11 H 0.000000 12 H 2.483684 0.000000 13 H 1.714887 2.599163 0.000000 14 H 2.781238 4.382524 2.372538 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 1.387210 -0.482809 0.014673 2 6 0 1.129243 0.941730 0.029438 3 6 0 -0.135171 1.395484 -0.034127 4 6 0 -1.257482 0.511407 0.020892 5 6 0 -1.027090 -0.950836 0.027578 6 6 0 0.391390 -1.360600 -0.043685 7 1 0 2.431310 -0.790765 -0.006905 8 1 0 1.979810 1.606074 0.058908 9 1 0 -0.338786 2.461419 -0.076700 10 1 0 -2.152565 0.838056 -0.825511 11 1 0 -1.710285 -1.538751 -0.676872 12 1 0 0.560732 -2.420123 -0.192770 13 1 0 -1.479112 -1.350844 1.011941 14 1 0 -2.219709 0.868679 0.619296 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2306229 5.0645485 2.6452584 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0345721399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000116 0.001267 0.005911 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.681280249406E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0035 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 -0.003037788 -0.020502309 -0.001543294 2 6 0.007839193 -0.003244309 -0.000399049 3 6 0.016802078 -0.024276402 0.007506317 4 6 0.052380323 0.103075205 -0.040778541 5 6 -0.024734363 0.039955216 0.022649599 6 6 -0.015148097 0.010523655 -0.007173711 7 1 -0.000673327 -0.000835486 0.000517547 8 1 0.001467223 -0.003504699 -0.000968277 9 1 0.003252618 0.000511163 -0.000729702 10 1 -0.025103586 -0.041403918 0.018647864 11 1 0.008612784 -0.017616010 0.001268527 12 1 -0.003925621 -0.000205446 0.003268823 13 1 -0.000214990 -0.010702696 -0.008789493 14 1 -0.017516446 -0.031773964 0.006523389 ------------------------------------------------------------------- Cartesian Forces: Max 0.103075205 RMS 0.024033464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048321809 RMS 0.010136400 Search for a local minimum. Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.76D-02 DEPred=-6.07D-02 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 1.4270D+00 3.7215D+00 Trust test= 7.83D-01 RLast= 1.24D+00 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01933 0.00006 0.00536 0.00725 0.00955 Eigenvalues --- 0.01578 0.01847 0.02361 0.02677 0.03251 Eigenvalues --- 0.04131 0.06115 0.06992 0.08342 0.09336 Eigenvalues --- 0.10425 0.10833 0.11031 0.11519 0.13552 Eigenvalues --- 0.14800 0.17003 0.20958 0.25535 0.25844 Eigenvalues --- 0.27065 0.27632 0.33225 0.37066 0.46947 Eigenvalues --- 0.50575 0.53677 0.57652 0.65591 0.76768 Eigenvalues --- 0.84643 RFO step: Lambda=-3.42841995D-02 EMin=-1.93307054D-02 Quartic linear search produced a step of 0.67291. Iteration 1 RMS(Cart)= 0.11938114 RMS(Int)= 0.11712508 Iteration 2 RMS(Cart)= 0.07027923 RMS(Int)= 0.04932738 Iteration 3 RMS(Cart)= 0.03828738 RMS(Int)= 0.01472403 Iteration 4 RMS(Cart)= 0.00254013 RMS(Int)= 0.01445371 Iteration 5 RMS(Cart)= 0.00001320 RMS(Int)= 0.01445371 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.01445371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73592 0.01600 0.02431 -0.04422 -0.01796 2.71796 R2 2.51098 0.02511 0.02208 -0.07454 -0.04856 2.46242 R3 2.05750 0.00106 0.00380 -0.00596 -0.00216 2.05534 R4 2.54144 0.00871 0.03260 -0.08166 -0.04902 2.49242 R5 2.04028 0.00380 0.00180 -0.00214 -0.00034 2.03994 R6 2.70185 0.03235 0.00944 0.04235 0.04962 2.75147 R7 2.05232 0.00328 0.00332 -0.00599 -0.00266 2.04966 R8 2.79736 0.02356 0.03378 0.01210 0.04011 2.83747 R9 2.40840 -0.04832 -0.06835 0.04226 -0.02608 2.38231 R10 2.24521 -0.02825 0.12983 -0.32657 -0.19674 2.04847 R11 2.79339 0.01358 0.06672 -0.09136 -0.02200 2.77139 R12 2.16177 -0.01656 -0.04804 0.10292 0.05488 2.21665 R13 2.18204 -0.01240 -0.06010 0.09898 0.03888 2.22093 R14 2.04710 0.00359 0.00112 -0.00756 -0.00644 2.04066 A1 2.11404 0.00141 0.01058 -0.01560 -0.01319 2.10085 A2 2.03686 -0.00049 -0.00948 0.00744 0.00069 2.03755 A3 2.13053 -0.00086 0.00120 0.01027 0.01419 2.14473 A4 2.09326 0.00161 0.00832 0.00509 0.00611 2.09937 A5 2.05483 -0.00088 -0.01160 0.00157 -0.00651 2.04832 A6 2.13454 -0.00074 0.00317 -0.00578 0.00095 2.13549 A7 2.12652 -0.00132 -0.00662 0.05570 0.03691 2.16343 A8 2.10513 0.00136 0.00802 -0.01823 -0.00500 2.10013 A9 2.05018 0.00004 -0.00093 -0.03640 -0.03095 2.01923 A10 2.08151 -0.00047 0.02086 -0.10531 -0.10816 1.97336 A11 1.94686 -0.00169 -0.05800 -0.22283 -0.27395 1.67290 A12 2.05915 -0.00363 0.10691 0.13992 0.20447 2.26362 A13 1.94495 -0.00096 -0.05843 0.23672 0.14521 2.09016 A14 2.00514 -0.00067 -0.15887 -0.13764 -0.26456 1.74057 A15 1.25416 0.01274 0.21078 0.24634 0.48665 1.74081 A16 2.00750 -0.00150 -0.00416 0.04554 0.01857 2.02608 A17 1.99537 -0.00096 -0.03002 -0.04555 -0.06835 1.92701 A18 1.85993 0.00442 0.05421 -0.03596 0.02893 1.88885 A19 1.98334 -0.00163 -0.00417 -0.03354 -0.04008 1.94326 A20 1.68418 0.00345 0.05548 0.00421 0.05630 1.74048 A21 2.13403 0.00035 -0.01528 0.02121 -0.00144 2.13259 A22 2.13532 -0.00059 0.01432 -0.00522 0.01177 2.14709 A23 2.01282 0.00031 0.00288 -0.01489 -0.00932 2.00350 A24 3.86743 0.00292 0.05005 0.00958 0.04750 3.91493 A25 4.17940 0.00089 0.03637 -0.08666 -0.05855 4.12084 D1 -0.01529 -0.00086 -0.06296 -0.06712 -0.12890 -0.14419 D2 -3.12191 -0.00046 -0.05951 -0.09458 -0.16570 2.99557 D3 3.06408 0.00007 -0.03282 -0.02914 -0.05569 3.00840 D4 -0.04254 0.00048 -0.02937 -0.05659 -0.09249 -0.13503 D5 -0.09956 -0.00001 0.01162 0.03867 0.05905 -0.04050 D6 2.99134 0.00160 0.04424 0.06562 0.11334 3.10467 D7 3.10764 -0.00102 -0.01953 -0.00121 -0.01823 3.08940 D8 -0.08465 0.00059 0.01309 0.02574 0.03605 -0.04861 D9 0.11384 -0.00122 -0.00068 -0.06743 -0.08810 0.02574 D10 -3.08495 0.00044 0.00828 -0.04610 -0.06209 3.13614 D11 -3.06437 -0.00164 -0.00455 -0.03851 -0.04955 -3.11392 D12 0.02002 0.00001 0.00441 -0.01718 -0.02354 -0.00353 D13 -0.09608 0.00330 0.11030 0.22791 0.34132 0.24524 D14 -2.40331 0.00717 0.26103 0.21927 0.45175 -1.95156 D15 2.47920 -0.00587 0.00347 -0.00819 -0.02946 2.44974 D16 3.10100 0.00166 0.10126 0.20677 0.31572 -2.86647 D17 0.79376 0.00553 0.25199 0.19813 0.42615 1.21992 D18 -0.60691 -0.00751 -0.00557 -0.02933 -0.05507 -0.66197 D19 -0.01375 -0.00360 -0.15095 -0.24140 -0.38368 -0.39743 D20 -2.35517 0.00159 -0.10391 -0.18924 -0.27480 -2.62997 D21 2.09004 -0.00450 -0.18732 -0.15473 -0.32513 1.76491 D22 2.29432 -0.00779 -0.30142 -0.43202 -0.74079 1.55352 D23 -0.04711 -0.00259 -0.25438 -0.37986 -0.63191 -0.67902 D24 -1.88508 -0.00868 -0.33779 -0.34535 -0.68224 -2.56732 D25 -2.60579 0.00622 -0.11701 -0.09859 -0.25284 -2.85863 D26 1.33598 0.01142 -0.06997 -0.04643 -0.14396 1.19202 D27 -0.50200 0.00533 -0.15338 -0.01192 -0.19429 -0.69629 D28 0.11010 0.00172 0.09534 0.11478 0.20827 0.31837 D29 -2.98411 0.00024 0.06416 0.08941 0.15758 -2.82653 D30 2.45700 -0.00313 0.03784 0.05717 0.08589 2.54289 D31 -0.63721 -0.00461 0.00666 0.03180 0.03520 -0.60201 Item Value Threshold Converged? Maximum Force 0.048322 0.000450 NO RMS Force 0.010136 0.000300 NO Maximum Displacement 0.886364 0.001800 NO RMS Displacement 0.205165 0.001200 NO Predicted change in Energy=-2.985122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.410290 1.064204 -0.086343 2 6 0 -2.976169 0.996802 -0.000298 3 6 0 -2.256508 2.102042 -0.011040 4 6 0 -2.823918 3.441370 -0.076050 5 6 0 -4.298523 3.469830 0.205561 6 6 0 -5.021357 2.212820 -0.014029 7 1 0 -4.938577 0.120487 -0.201542 8 1 0 -2.529107 0.017028 0.073672 9 1 0 -1.175276 2.052283 0.058902 10 1 0 -2.403111 3.703076 -1.235236 11 1 0 -4.806828 4.359819 -0.364949 12 1 0 -6.092230 2.316514 -0.106735 13 1 0 -4.454225 3.829565 1.313528 14 1 0 -2.521863 4.346948 0.437518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438280 0.000000 3 C 2.391977 1.318933 0.000000 4 C 2.857902 2.450476 1.456015 0.000000 5 C 2.425848 2.811915 2.467303 1.501524 0.000000 6 C 1.303055 2.379429 2.767069 2.518316 1.466555 7 H 1.087639 2.158581 3.340111 3.939009 3.434167 8 H 2.158942 1.079487 2.104464 3.440269 3.882019 9 H 3.385663 2.088244 1.084634 2.160045 3.433019 10 H 3.508898 3.029420 2.020757 1.260667 2.392255 11 H 3.331057 3.846318 3.424462 2.204300 1.173003 12 H 2.097050 3.385676 3.842905 3.456603 2.155238 13 H 3.099805 3.454755 3.093344 2.177044 1.175263 14 H 3.823218 3.409041 2.304609 1.084002 1.994908 6 7 8 9 10 6 C 0.000000 7 H 2.102349 0.000000 8 H 3.322725 2.427343 0.000000 9 H 3.850120 4.238172 2.444451 0.000000 10 H 3.250757 4.509108 3.913574 2.430533 0.000000 11 H 2.186040 4.244525 4.923437 4.323487 2.639425 12 H 1.079868 2.482426 4.244529 4.926833 4.099471 13 H 2.167466 4.035752 4.447332 3.935012 3.274029 14 H 3.317508 4.910384 4.345186 2.687403 1.796324 11 12 13 14 11 H 0.000000 12 H 2.427762 0.000000 13 H 1.795212 2.643772 0.000000 14 H 2.421813 4.143234 2.183827 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 1.337648 -0.558993 -0.063187 2 6 0 1.154817 0.861088 0.073163 3 6 0 -0.056455 1.381970 0.040223 4 6 0 -1.275367 0.597918 -0.099406 5 6 0 -1.060273 -0.870046 0.131658 6 6 0 0.309124 -1.359041 -0.059181 7 1 0 2.361511 -0.913923 -0.156393 8 1 0 2.040077 1.465088 0.202743 9 1 0 -0.195519 2.452235 0.148041 10 1 0 -1.564185 1.013891 -1.253889 11 1 0 -1.829037 -1.499277 -0.492045 12 1 0 0.394115 -2.427379 -0.191635 13 1 0 -1.426964 -1.128731 1.217873 14 1 0 -2.236965 0.720717 0.385683 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3073627 5.1190897 2.7206940 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.8041729427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 -0.000581 0.006584 0.028441 Ang= -3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.639206581279E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0032 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 0.003232100 -0.053074659 -0.002868549 2 6 0.000725170 -0.029564233 0.000508974 3 6 0.041021335 0.011785513 0.023663664 4 6 0.011946068 0.029264574 -0.065722122 5 6 -0.030352557 0.053076293 0.008260356 6 6 -0.037066852 0.037503314 -0.000347470 7 1 -0.001640183 -0.002608062 -0.001450784 8 1 0.002673258 -0.005690877 -0.001467629 9 1 0.006689158 0.000777412 -0.000848757 10 1 -0.031841276 -0.002444478 0.041849752 11 1 0.011617567 -0.022704000 0.009725110 12 1 -0.007714158 -0.000463743 0.000370669 13 1 0.002978496 -0.012430065 -0.022880835 14 1 0.027731874 -0.003426988 0.011207619 ------------------------------------------------------------------- Cartesian Forces: Max 0.065722122 RMS 0.023536463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062994863 RMS 0.014857075 Search for a local minimum. Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.21D-03 DEPred=-2.99D-02 R= 1.41D-01 Trust test= 1.41D-01 RLast= 1.78D+00 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.34465 0.00001 0.00480 0.00695 0.00947 Eigenvalues --- 0.01548 0.01879 0.02363 0.02696 0.03231 Eigenvalues --- 0.04048 0.04480 0.06853 0.07446 0.08202 Eigenvalues --- 0.10420 0.10855 0.11024 0.11525 0.12925 Eigenvalues --- 0.14677 0.16697 0.19385 0.25286 0.25613 Eigenvalues --- 0.26138 0.27259 0.27829 0.34445 0.47846 Eigenvalues --- 0.50288 0.54340 0.58460 0.64558 0.76072 Eigenvalues --- 0.81478 RFO step: Lambda=-1.35029395D+00 EMin=-1.34465413D+00 I= 1 Eig= -1.34D+00 Dot1= -5.23D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.23D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.88D-04. Quartic linear search produced a step of -0.41974. Iteration 1 RMS(Cart)= 0.11226909 RMS(Int)= 0.02811587 Iteration 2 RMS(Cart)= 0.02620641 RMS(Int)= 0.00228083 Iteration 3 RMS(Cart)= 0.00088764 RMS(Int)= 0.00204639 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00204639 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00204639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71796 0.02877 0.00754 0.08308 0.09094 2.80889 R2 2.46242 0.06299 0.02038 0.17130 0.19207 2.65449 R3 2.05534 0.00321 0.00091 0.00507 0.00598 2.06132 R4 2.49242 0.04320 0.02057 0.04655 0.06701 2.55944 R5 2.03994 0.00617 0.00014 0.02518 0.02532 2.06526 R6 2.75147 0.03044 -0.02083 0.14348 0.12227 2.87374 R7 2.04966 0.00658 0.00112 0.01741 0.01853 2.06819 R8 2.83747 0.02944 -0.01684 0.07998 0.06293 2.90039 R9 2.38231 -0.04962 0.01095 -0.38037 -0.36942 2.01289 R10 2.04847 0.01017 0.08258 -0.14562 -0.06304 1.98543 R11 2.77139 0.02285 0.00924 0.07144 0.08071 2.85210 R12 2.21665 -0.02699 -0.02304 -0.12771 -0.15075 2.06591 R13 2.22093 -0.02577 -0.01632 -0.10370 -0.12002 2.10091 R14 2.04066 0.00757 0.00270 0.02243 0.02513 2.06579 A1 2.10085 -0.00222 0.00554 0.00424 0.01172 2.11257 A2 2.03755 0.00128 -0.00029 -0.00165 -0.00265 2.03490 A3 2.14473 0.00095 -0.00596 -0.00258 -0.00923 2.13550 A4 2.09937 -0.00036 -0.00256 0.00848 0.00681 2.10618 A5 2.04832 0.00020 0.00273 -0.00693 -0.00478 2.04354 A6 2.13549 0.00017 -0.00040 -0.00152 -0.00248 2.13302 A7 2.16343 -0.00296 -0.01549 -0.02231 -0.03724 2.12620 A8 2.10013 0.00282 0.00210 0.01812 0.02005 2.12018 A9 2.01923 0.00024 0.01299 0.00443 0.01717 2.03640 A10 1.97336 0.00606 0.04540 0.03779 0.09016 2.06352 A11 1.67290 0.01237 0.11499 0.01700 0.13716 1.81006 A12 2.26362 -0.02536 -0.08582 -0.10079 -0.17811 2.08551 A13 2.09016 -0.01843 -0.06095 -0.10057 -0.15543 1.93473 A14 1.74057 0.01784 0.11105 0.02079 0.13378 1.87435 A15 1.74081 -0.00020 -0.20427 0.10466 -0.09711 1.64370 A16 2.02608 0.00356 -0.00780 -0.01643 -0.02222 2.00386 A17 1.92701 -0.00237 0.02869 0.00667 0.03540 1.96241 A18 1.88885 -0.00025 -0.01214 0.01663 0.00324 1.89209 A19 1.94326 0.00057 0.01682 -0.01637 0.00153 1.94479 A20 1.74048 0.00381 -0.02363 0.05452 0.02983 1.77031 A21 2.13259 -0.00471 0.00060 -0.00794 -0.00577 2.12682 A22 2.14709 0.00126 -0.00494 0.00096 -0.00455 2.14254 A23 2.00350 0.00344 0.00391 0.00695 0.01030 2.01380 A24 3.91493 0.00331 -0.01994 0.00020 -0.01898 3.89595 A25 4.12084 0.00488 0.02458 0.04407 0.06959 4.19043 D1 -0.14419 -0.00059 0.05410 0.00138 0.05479 -0.08940 D2 2.99557 0.00315 0.06955 0.01813 0.08819 3.08376 D3 3.00840 -0.00180 0.02337 -0.00024 0.02200 3.03039 D4 -0.13503 0.00194 0.03882 0.01650 0.05540 -0.07963 D5 -0.04050 -0.00141 -0.02479 -0.01084 -0.03708 -0.07758 D6 3.10467 0.00087 -0.04757 0.00026 -0.04806 3.05662 D7 3.08940 -0.00012 0.00765 -0.00911 -0.00231 3.08709 D8 -0.04861 0.00216 -0.01513 0.00199 -0.01329 -0.06190 D9 0.02574 0.00281 0.03698 0.01883 0.05723 0.08297 D10 3.13614 0.00662 0.02606 0.02898 0.05692 -3.09013 D11 -3.11392 -0.00112 0.02080 0.00123 0.02208 -3.09184 D12 -0.00353 0.00269 0.00988 0.01138 0.02177 0.01824 D13 0.24524 -0.00102 -0.14327 -0.01982 -0.16422 0.08102 D14 -1.95156 0.01050 -0.18962 0.07129 -0.11679 -2.06834 D15 2.44974 0.00908 0.01237 -0.04790 -0.03171 2.41803 D16 -2.86647 -0.00471 -0.13252 -0.02979 -0.16403 -3.03050 D17 1.21992 0.00680 -0.17888 0.06131 -0.11659 1.10332 D18 -0.66197 0.00538 0.02311 -0.05787 -0.03151 -0.69349 D19 -0.39743 -0.00313 0.16105 0.01063 0.17073 -0.22670 D20 -2.62997 -0.00481 0.11535 0.04153 0.15558 -2.47439 D21 1.76491 -0.00801 0.13647 -0.03345 0.10114 1.86605 D22 1.55352 0.00556 0.31094 -0.00598 0.30535 1.85887 D23 -0.67902 0.00388 0.26524 0.02493 0.29020 -0.38882 D24 -2.56732 0.00068 0.28637 -0.05005 0.23576 -2.33156 D25 -2.85863 0.01037 0.10613 0.09792 0.20748 -2.65115 D26 1.19202 0.00869 0.06043 0.12883 0.19233 1.38435 D27 -0.69629 0.00549 0.08155 0.05384 0.13789 -0.55840 D28 0.31837 0.00253 -0.08742 -0.00246 -0.08972 0.22865 D29 -2.82653 0.00042 -0.06614 -0.01272 -0.07953 -2.90606 D30 2.54289 0.00280 -0.03605 -0.02229 -0.05780 2.48509 D31 -0.60201 0.00069 -0.01477 -0.03255 -0.04761 -0.64962 Item Value Threshold Converged? Maximum Force 0.062995 0.000450 NO RMS Force 0.014857 0.000300 NO Maximum Displacement 0.486609 0.001800 NO RMS Displacement 0.124164 0.001200 NO Predicted change in Energy=-2.996377D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.415722 1.012625 -0.031115 2 6 0 -2.931246 0.943467 -0.000408 3 6 0 -2.185609 2.072747 -0.056426 4 6 0 -2.820806 3.454404 -0.045244 5 6 0 -4.341072 3.553055 0.141139 6 6 0 -5.083857 2.248085 -0.011184 7 1 0 -4.947668 0.062187 -0.090727 8 1 0 -2.480110 -0.051225 0.037909 9 1 0 -1.092142 2.034850 -0.082719 10 1 0 -2.524999 3.875783 -0.977733 11 1 0 -4.786536 4.340215 -0.472942 12 1 0 -6.168980 2.335396 -0.110673 13 1 0 -4.545272 3.931322 1.166425 14 1 0 -2.383961 4.219878 0.526656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486403 0.000000 3 C 2.469393 1.354395 0.000000 4 C 2.916546 2.513765 1.520716 0.000000 5 C 2.547358 2.969444 2.622283 1.534822 0.000000 6 C 1.404693 2.517117 2.903900 2.564716 1.509265 7 H 1.090803 2.202446 3.416504 4.004091 3.550758 8 H 2.209782 1.092888 2.146366 3.523127 4.057669 9 H 3.477612 2.140139 1.094439 2.237145 3.593133 10 H 3.559297 3.117480 2.053030 1.065176 2.157348 11 H 3.377213 3.899139 3.475589 2.198109 1.093231 12 H 2.197719 3.525982 3.992389 3.530826 2.210736 13 H 3.157480 3.590802 3.243097 2.160874 1.111753 14 H 3.837399 3.363359 2.233719 1.050644 2.103225 6 7 8 9 10 6 C 0.000000 7 H 2.191580 0.000000 8 H 3.474008 2.473510 0.000000 9 H 3.998046 4.330882 2.508528 0.000000 10 H 3.182982 4.604305 4.056469 2.498633 0.000000 11 H 2.163014 4.298089 4.986513 4.372131 2.363273 12 H 1.093167 2.580596 4.396112 5.085803 4.050085 13 H 2.123705 4.088099 4.625919 4.132926 2.946524 14 H 3.386248 4.923428 4.300051 2.610456 1.549671 11 12 13 14 11 H 0.000000 12 H 2.462050 0.000000 13 H 1.706730 2.610438 0.000000 14 H 2.605003 4.275959 2.272407 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 0.908767 -1.187565 -0.021126 2 6 0 1.498397 0.174645 0.057084 3 6 0 0.709446 1.273724 -0.005897 4 6 0 -0.807104 1.170643 -0.050931 5 6 0 -1.444733 -0.218742 0.085885 6 6 0 -0.483161 -1.373530 -0.054555 7 1 0 1.610470 -2.021167 -0.071847 8 1 0 2.586362 0.242202 0.135646 9 1 0 1.133326 2.282709 0.002495 10 1 0 -1.062693 1.614831 -0.984725 11 1 0 -2.316197 -0.343570 -0.562285 12 1 0 -0.945763 -2.354730 -0.189679 13 1 0 -1.907191 -0.295069 1.094003 14 1 0 -1.387983 1.839745 0.513634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0249087 4.7973665 2.5286155 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9048661587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964332 0.002248 -0.002934 0.264670 Ang= 30.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.480471325718E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0024 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 -0.014424729 0.056442948 0.001767429 2 6 -0.012250933 0.016119233 -0.002419821 3 6 -0.016406579 -0.003137133 0.017471969 4 6 -0.006264846 -0.024949831 -0.016578453 5 6 -0.006884490 -0.019187360 0.010616557 6 6 0.036458971 -0.052323794 -0.004197702 7 1 0.001090824 0.006285165 -0.000117285 8 1 -0.002585783 0.003867086 -0.001311609 9 1 -0.005326854 0.002821544 -0.000037490 10 1 0.000673721 0.008886164 -0.034201928 11 1 0.000093210 0.001789804 -0.009290825 12 1 0.006552498 -0.003589810 0.002181780 13 1 0.000009196 -0.001810242 0.004167036 14 1 0.019265794 0.008786225 0.031950341 ------------------------------------------------------------------- Cartesian Forces: Max 0.056442948 RMS 0.017550004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073634519 RMS 0.012149764 Search for a local minimum. Step number 10 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 ITU= 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00459 0.00696 0.00949 0.01555 Eigenvalues --- 0.01885 0.02366 0.02696 0.03236 0.04025 Eigenvalues --- 0.05151 0.07350 0.08025 0.08618 0.10417 Eigenvalues --- 0.10852 0.11029 0.11539 0.13278 0.14662 Eigenvalues --- 0.16640 0.18301 0.19736 0.25538 0.25867 Eigenvalues --- 0.27151 0.27647 0.31076 0.35135 0.48076 Eigenvalues --- 0.52954 0.55433 0.65125 0.66517 0.79508 Eigenvalues --- 0.87966 RFO step: Lambda=-1.49601852D-02 EMin= 6.60391068D-06 Quartic linear search produced a step of -0.34508. Iteration 1 RMS(Cart)= 0.07494359 RMS(Int)= 0.00827508 Iteration 2 RMS(Cart)= 0.00847678 RMS(Int)= 0.00354986 Iteration 3 RMS(Cart)= 0.00007971 RMS(Int)= 0.00354936 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00354936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80889 -0.02226 -0.03138 0.00704 -0.02327 2.78563 R2 2.65449 -0.07363 -0.06628 -0.04680 -0.11279 2.54170 R3 2.06132 -0.00600 -0.00206 -0.00287 -0.00493 2.05639 R4 2.55944 -0.01946 -0.02313 0.00466 -0.01794 2.54149 R5 2.06526 -0.00463 -0.00874 -0.00115 -0.00989 2.05537 R6 2.87374 -0.02239 -0.04219 0.01481 -0.02789 2.84584 R7 2.06819 -0.00542 -0.00639 0.00047 -0.00592 2.06226 R8 2.90039 -0.00067 -0.02171 0.03692 0.01479 2.91518 R9 2.01289 0.03364 0.12748 -0.02783 0.09966 2.11255 R10 1.98543 0.03180 0.02175 0.11118 0.13294 2.11837 R11 2.85210 -0.01107 -0.02785 0.02791 -0.00078 2.85131 R12 2.06591 0.00647 0.05202 -0.01849 0.03353 2.09943 R13 2.10091 0.00323 0.04142 -0.04070 0.00072 2.10163 R14 2.06579 -0.00699 -0.00867 -0.00128 -0.00996 2.05583 A1 2.11257 0.00484 -0.00404 -0.00280 -0.00877 2.10380 A2 2.03490 -0.00024 0.00091 0.00174 0.00355 2.03845 A3 2.13550 -0.00460 0.00318 0.00135 0.00542 2.14092 A4 2.10618 0.00418 -0.00235 0.00582 0.00181 2.10799 A5 2.04354 -0.00285 0.00165 -0.00496 -0.00245 2.04109 A6 2.13302 -0.00136 0.00085 -0.00072 0.00097 2.13399 A7 2.12620 -0.00073 0.01285 0.01106 0.02031 2.14651 A8 2.12018 0.00315 -0.00692 0.00781 0.00219 2.12238 A9 2.03640 -0.00235 -0.00592 -0.01766 -0.02223 2.01417 A10 2.06352 -0.01388 -0.03111 -0.04580 -0.08733 1.97618 A11 1.81006 0.00834 -0.04733 0.15252 0.10585 1.91591 A12 2.08551 -0.00698 0.06146 -0.17256 -0.11343 1.97208 A13 1.93473 -0.00075 0.05364 0.03608 0.09288 2.02762 A14 1.87435 0.01244 -0.04616 0.06476 0.00076 1.87511 A15 1.64370 0.00507 0.03351 -0.00076 0.03299 1.67669 A16 2.00386 -0.00018 0.00767 0.00112 0.00576 2.00961 A17 1.96241 -0.00351 -0.01221 -0.08623 -0.09947 1.86294 A18 1.89209 0.00030 -0.00112 0.02732 0.02796 1.92005 A19 1.94479 0.00123 -0.00053 0.02044 0.02112 1.96591 A20 1.77031 0.00382 -0.01030 0.05149 0.04242 1.81274 A21 2.12682 0.00496 0.00199 0.00008 -0.00211 2.12471 A22 2.14254 -0.00550 0.00157 -0.00467 -0.00128 2.14126 A23 2.01380 0.00055 -0.00356 0.00476 0.00309 2.01689 A24 3.89595 0.00011 0.00655 0.02843 0.03372 3.92967 A25 4.19043 0.00127 -0.02401 -0.01692 -0.03852 4.15192 D1 -0.08940 -0.00145 -0.01891 -0.03795 -0.05892 -0.14832 D2 3.08376 -0.00046 -0.03043 -0.04275 -0.07411 3.00965 D3 3.03039 -0.00090 -0.00759 -0.02353 -0.03221 2.99818 D4 -0.07963 0.00009 -0.01912 -0.02834 -0.04740 -0.12703 D5 -0.07758 -0.00044 0.01280 0.01619 0.02849 -0.04909 D6 3.05662 0.00167 0.01658 0.04621 0.06436 3.12098 D7 3.08709 -0.00108 0.00080 0.00093 0.00021 3.08730 D8 -0.06190 0.00102 0.00459 0.03096 0.03608 -0.02581 D9 0.08297 -0.00130 -0.01975 -0.06574 -0.08578 -0.00280 D10 -3.09013 0.00112 -0.01964 -0.01851 -0.03637 -3.12650 D11 -3.09184 -0.00237 -0.00762 -0.06075 -0.06982 3.12152 D12 0.01824 0.00005 -0.00751 -0.01352 -0.02042 -0.00218 D13 0.08102 0.00352 0.05667 0.18196 0.23291 0.31393 D14 -2.06834 0.00674 0.04030 0.04221 0.08484 -1.98350 D15 2.41803 -0.00205 0.01094 0.01169 0.03273 2.45077 D16 -3.03050 0.00112 0.05660 0.13648 0.18596 -2.84453 D17 1.10332 0.00434 0.04023 -0.00327 0.03790 1.14122 D18 -0.69349 -0.00445 0.01087 -0.03379 -0.01421 -0.70770 D19 -0.22670 -0.00329 -0.05892 -0.18905 -0.24459 -0.47129 D20 -2.47439 -0.00163 -0.05369 -0.13940 -0.19277 -2.66716 D21 1.86605 -0.00456 -0.03490 -0.17213 -0.20607 1.65998 D22 1.85887 -0.00291 -0.10537 0.01379 -0.08917 1.76970 D23 -0.38882 -0.00124 -0.10014 0.06344 -0.03736 -0.42617 D24 -2.33156 -0.00417 -0.08136 0.03071 -0.05066 -2.38222 D25 -2.65115 0.00822 -0.07160 0.05662 -0.01003 -2.66118 D26 1.38435 0.00988 -0.06637 0.10627 0.04178 1.42613 D27 -0.55840 0.00695 -0.04758 0.07355 0.02848 -0.52991 D28 0.22865 0.00372 0.03096 0.10147 0.13635 0.36499 D29 -2.90606 0.00179 0.02745 0.07356 0.10290 -2.80317 D30 2.48509 -0.00027 0.01995 -0.00064 0.02166 2.50675 D31 -0.64962 -0.00221 0.01643 -0.02855 -0.01179 -0.66142 Item Value Threshold Converged? Maximum Force 0.073635 0.000450 NO RMS Force 0.012150 0.000300 NO Maximum Displacement 0.306934 0.001800 NO RMS Displacement 0.080123 0.001200 NO Predicted change in Energy=-1.615534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.433246 1.030910 -0.070260 2 6 0 -2.963449 0.971232 0.025006 3 6 0 -2.225110 2.094681 -0.013437 4 6 0 -2.827727 3.467330 -0.156926 5 6 0 -4.331790 3.510049 0.183267 6 6 0 -5.073533 2.212920 -0.026259 7 1 0 -4.957199 0.082512 -0.171150 8 1 0 -2.514772 -0.015860 0.110623 9 1 0 -1.135615 2.065161 0.041989 10 1 0 -2.531804 3.909387 -1.140156 11 1 0 -4.767565 4.350561 -0.398023 12 1 0 -6.154610 2.299014 -0.112174 13 1 0 -4.473771 3.816968 1.242741 14 1 0 -2.317790 4.237922 0.477719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474090 0.000000 3 C 2.451673 1.344901 0.000000 4 C 2.919135 2.506397 1.505956 0.000000 5 C 2.494133 2.888424 2.545596 1.542648 0.000000 6 C 1.345010 2.448851 2.850904 2.575706 1.508850 7 H 1.088193 2.191652 3.396764 3.998981 3.502108 8 H 2.192941 1.087655 2.133935 3.507441 3.967224 9 H 3.457839 2.130246 1.091303 2.206556 3.510441 10 H 3.611896 3.190090 2.157943 1.117911 2.269553 11 H 3.352504 3.854044 3.420670 2.145040 1.110972 12 H 2.138443 3.459094 3.936048 3.526346 2.208295 13 H 3.080217 3.444149 3.098504 2.188784 1.112134 14 H 3.880769 3.360519 2.200752 1.120991 2.161642 6 7 8 9 10 6 C 0.000000 7 H 2.138496 0.000000 8 H 3.396094 2.460593 0.000000 9 H 3.941280 4.310549 2.497486 0.000000 10 H 3.252561 4.633194 4.119746 2.597687 0.000000 11 H 2.191194 4.278280 4.939578 4.313668 2.396670 12 H 1.087898 2.519951 4.319340 5.026805 4.095702 13 H 2.131442 4.022307 4.450836 3.956503 3.075382 14 H 3.456696 4.965375 4.274135 2.511631 1.664709 11 12 13 14 11 H 0.000000 12 H 2.492879 0.000000 13 H 1.750184 2.639166 0.000000 14 H 2.604038 4.339185 2.326094 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 1.428574 -0.404043 -0.065404 2 6 0 1.064778 1.017987 0.070326 3 6 0 -0.222582 1.405499 0.034315 4 6 0 -1.364524 0.440556 -0.146678 5 6 0 -0.977816 -1.022626 0.152181 6 6 0 0.478728 -1.356289 -0.057048 7 1 0 2.487898 -0.631984 -0.165607 8 1 0 1.881709 1.727104 0.183334 9 1 0 -0.506240 2.455843 0.119514 10 1 0 -1.865648 0.627494 -1.128338 11 1 0 -1.654409 -1.662523 -0.453634 12 1 0 0.705988 -2.413807 -0.173374 13 1 0 -1.238942 -1.278338 1.202546 14 1 0 -2.253307 0.689710 0.489409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0704458 4.9201074 2.5997163 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4148745658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946850 0.001513 -0.003116 -0.321658 Ang= 37.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.346681554371E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0018 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 0.004989612 0.003787954 0.001540549 2 6 -0.005578204 0.004939039 -0.001786225 3 6 -0.001171198 0.003654451 0.000353789 4 6 0.008208682 0.003125569 0.007270228 5 6 0.001102615 0.002640834 -0.008080312 6 6 0.006415916 0.002732735 -0.000976081 7 1 0.000463056 0.001189188 -0.000634033 8 1 -0.000563475 0.000690724 0.000257830 9 1 -0.001904432 0.000595180 -0.000231827 10 1 -0.010994094 -0.008216694 -0.002025161 11 1 -0.004243872 -0.004238556 -0.000962774 12 1 0.001184611 -0.000083414 0.000496402 13 1 0.001665748 -0.002213673 0.000466321 14 1 0.000425035 -0.008603337 0.004311294 ------------------------------------------------------------------- Cartesian Forces: Max 0.010994094 RMS 0.004102537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009730209 RMS 0.003202111 Search for a local minimum. Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.34D-02 DEPred=-1.62D-02 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-01 DXNew= 2.4000D+00 1.9364D+00 Trust test= 8.28D-01 RLast= 6.45D-01 DXMaxT set to 1.94D+00 ITU= 1 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00528 0.00783 0.00984 0.01545 Eigenvalues --- 0.01968 0.02366 0.02755 0.03237 0.04193 Eigenvalues --- 0.05165 0.07382 0.07718 0.08556 0.10418 Eigenvalues --- 0.10857 0.11020 0.11562 0.13460 0.14638 Eigenvalues --- 0.16240 0.18615 0.19657 0.25519 0.25876 Eigenvalues --- 0.27106 0.27617 0.29108 0.34646 0.47432 Eigenvalues --- 0.51765 0.55582 0.62248 0.65169 0.77260 Eigenvalues --- 0.84018 RFO step: Lambda=-3.62025996D-03 EMin= 4.50773186D-06 Quartic linear search produced a step of -0.03554. Iteration 1 RMS(Cart)= 0.06210062 RMS(Int)= 0.00489920 Iteration 2 RMS(Cart)= 0.00421055 RMS(Int)= 0.00101360 Iteration 3 RMS(Cart)= 0.00002036 RMS(Int)= 0.00101328 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00101328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78563 -0.00748 0.00083 -0.01484 -0.01443 2.77119 R2 2.54170 -0.00555 0.00401 -0.03324 -0.02974 2.51196 R3 2.05639 -0.00120 0.00018 -0.00193 -0.00175 2.05463 R4 2.54149 -0.00540 0.00064 -0.01370 -0.01305 2.52845 R5 2.05537 -0.00084 0.00035 -0.00307 -0.00272 2.05265 R6 2.84584 -0.00973 0.00099 -0.01506 -0.01365 2.83220 R7 2.06226 -0.00193 0.00021 -0.00872 -0.00851 2.05376 R8 2.91518 -0.00550 -0.00053 -0.00071 -0.00069 2.91449 R9 2.11255 -0.00438 -0.00354 -0.00406 -0.00760 2.10495 R10 2.11837 -0.00328 -0.00472 -0.00035 -0.00508 2.11329 R11 2.85131 -0.00955 0.00003 -0.00430 -0.00440 2.84691 R12 2.09943 -0.00104 -0.00119 -0.02452 -0.02571 2.07372 R13 2.10163 -0.00038 -0.00003 -0.00241 -0.00243 2.09919 R14 2.05583 -0.00122 0.00035 -0.00544 -0.00508 2.05075 A1 2.10380 0.00117 0.00031 0.00656 0.00647 2.11027 A2 2.03845 -0.00039 -0.00013 -0.00180 -0.00172 2.03673 A3 2.14092 -0.00077 -0.00019 -0.00477 -0.00475 2.13617 A4 2.10799 0.00030 -0.00006 0.00154 0.00160 2.10959 A5 2.04109 -0.00039 0.00009 -0.00314 -0.00312 2.03797 A6 2.13399 0.00008 -0.00003 0.00152 0.00142 2.13540 A7 2.14651 -0.00290 -0.00072 -0.01731 -0.01715 2.12937 A8 2.12238 0.00199 -0.00008 0.01539 0.01475 2.13712 A9 2.01417 0.00091 0.00079 0.00154 0.00180 2.01597 A10 1.97618 0.00407 0.00310 0.00645 0.00737 1.98355 A11 1.91591 0.00023 -0.00376 -0.04740 -0.05590 1.86001 A12 1.97208 -0.00494 0.00403 0.06327 0.06581 2.03788 A13 2.02762 -0.00766 -0.00330 -0.08343 -0.08942 1.93820 A14 1.87511 0.00171 -0.00003 0.03123 0.02917 1.90427 A15 1.67669 0.00641 -0.00117 0.04283 0.04435 1.72104 A16 2.00961 -0.00231 -0.00020 -0.02470 -0.02379 1.98582 A17 1.86294 0.00503 0.00354 0.02373 0.02604 1.88898 A18 1.92005 -0.00033 -0.00099 0.02188 0.02024 1.94029 A19 1.96591 -0.00331 -0.00075 -0.03141 -0.03202 1.93389 A20 1.81274 0.00068 -0.00151 0.02017 0.01824 1.83097 A21 2.12471 0.00002 0.00008 0.00025 0.00006 2.12476 A22 2.14126 0.00003 0.00005 -0.00043 -0.00044 2.14083 A23 2.01689 -0.00007 -0.00011 -0.00054 -0.00068 2.01621 A24 3.92967 -0.00264 -0.00120 -0.00281 -0.00355 3.92611 A25 4.15192 0.00125 0.00137 0.00616 0.00779 4.15971 D1 -0.14832 -0.00015 0.00209 -0.02851 -0.02665 -0.17497 D2 3.00965 0.00072 0.00263 -0.02329 -0.02068 2.98897 D3 2.99818 -0.00078 0.00114 -0.02626 -0.02524 2.97294 D4 -0.12703 0.00009 0.00168 -0.02105 -0.01927 -0.14630 D5 -0.04909 -0.00063 -0.00101 0.00712 0.00606 -0.04303 D6 3.12098 -0.00007 -0.00229 0.03861 0.03658 -3.12562 D7 3.08730 0.00004 -0.00001 0.00476 0.00458 3.09188 D8 -0.02581 0.00060 -0.00128 0.03624 0.03510 0.00928 D9 -0.00280 0.00124 0.00305 -0.00406 -0.00092 -0.00372 D10 -3.12650 0.00196 0.00129 0.02229 0.02405 -3.10246 D11 3.12152 0.00032 0.00248 -0.00960 -0.00727 3.11425 D12 -0.00218 0.00103 0.00073 0.01675 0.01770 0.01552 D13 0.31393 -0.00119 -0.00828 0.05183 0.04399 0.35792 D14 -1.98350 0.00574 -0.00302 0.20447 0.20089 -1.78262 D15 2.45077 0.00040 -0.00116 0.14780 0.14804 2.59880 D16 -2.84453 -0.00185 -0.00661 0.02714 0.02079 -2.82374 D17 1.14122 0.00508 -0.00135 0.17978 0.17769 1.31891 D18 -0.70770 -0.00026 0.00051 0.12310 0.12484 -0.58286 D19 -0.47129 0.00055 0.00869 -0.06409 -0.05600 -0.52729 D20 -2.66716 0.00253 0.00685 -0.02422 -0.01779 -2.68495 D21 1.65998 -0.00070 0.00732 -0.07025 -0.06379 1.59619 D22 1.76970 -0.00236 0.00317 -0.20505 -0.20011 1.56959 D23 -0.42617 -0.00038 0.00133 -0.16517 -0.16190 -0.58807 D24 -2.38222 -0.00361 0.00180 -0.21121 -0.20790 -2.59012 D25 -2.66118 0.00282 0.00036 -0.17358 -0.17371 -2.83489 D26 1.42613 0.00480 -0.00148 -0.13370 -0.13550 1.29063 D27 -0.52991 0.00157 -0.00101 -0.17974 -0.18150 -0.71141 D28 0.36499 -0.00070 -0.00485 0.03578 0.03116 0.39615 D29 -2.80317 -0.00123 -0.00366 0.00641 0.00269 -2.80047 D30 2.50675 0.00158 -0.00077 0.02248 0.02248 2.52923 D31 -0.66142 0.00106 0.00042 -0.00689 -0.00599 -0.66740 Item Value Threshold Converged? Maximum Force 0.009730 0.000450 NO RMS Force 0.003202 0.000300 NO Maximum Displacement 0.274009 0.001800 NO RMS Displacement 0.063005 0.001200 NO Predicted change in Energy=-2.463288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.420342 1.060268 -0.103293 2 6 0 -2.962539 0.986934 0.037831 3 6 0 -2.215215 2.096733 0.028550 4 6 0 -2.818760 3.459445 -0.129423 5 6 0 -4.319803 3.515604 0.220370 6 6 0 -5.054103 2.227305 -0.045503 7 1 0 -4.944900 0.119187 -0.249410 8 1 0 -2.528978 -0.005002 0.126997 9 1 0 -1.130800 2.070068 0.095413 10 1 0 -2.642516 3.764388 -1.186164 11 1 0 -4.771863 4.344465 -0.338954 12 1 0 -6.132469 2.313027 -0.131844 13 1 0 -4.473137 3.775124 1.289536 14 1 0 -2.292558 4.305242 0.378852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466452 0.000000 3 C 2.440128 1.337996 0.000000 4 C 2.884752 2.482329 1.498735 0.000000 5 C 2.478616 2.875702 2.545444 1.542284 0.000000 6 C 1.329273 2.433126 2.842854 2.553814 1.506519 7 H 1.087265 2.182944 3.382178 3.961337 3.485267 8 H 2.182909 1.086215 2.127305 3.485988 3.951005 9 H 3.446776 2.128794 1.086802 2.197756 3.503561 10 H 3.412555 3.052020 2.106938 1.113891 2.203071 11 H 3.311352 3.832575 3.424005 2.154478 1.097366 12 H 2.121697 3.440315 3.926498 3.506415 2.203634 13 H 3.051754 3.409204 3.083066 2.202286 1.110846 14 H 3.910215 3.402402 2.237455 1.118304 2.181369 6 7 8 9 10 6 C 0.000000 7 H 2.120769 0.000000 8 H 3.374789 2.448220 0.000000 9 H 3.928980 4.297929 2.502361 0.000000 10 H 3.078876 4.412025 3.993192 2.607384 0.000000 11 H 2.155955 4.229768 4.915842 4.314963 2.363973 12 H 1.085208 2.497414 4.292482 5.012721 3.924004 13 H 2.124993 3.994595 4.406881 3.937559 3.079022 14 H 3.481958 4.995266 4.324064 2.534960 1.692415 11 12 13 14 11 H 0.000000 12 H 2.453749 0.000000 13 H 1.750819 2.628960 0.000000 14 H 2.581422 4.355990 2.421838 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 1.364230 -0.531967 -0.077038 2 6 0 1.144559 0.909114 0.082693 3 6 0 -0.090293 1.423180 0.049413 4 6 0 -1.302367 0.565733 -0.155205 5 6 0 -1.070315 -0.922642 0.175752 6 6 0 0.344168 -1.384124 -0.060615 7 1 0 2.393878 -0.858282 -0.201491 8 1 0 2.028665 1.528043 0.205760 9 1 0 -0.280018 2.490305 0.129320 10 1 0 -1.608041 0.696262 -1.218350 11 1 0 -1.778525 -1.519634 -0.412679 12 1 0 0.475341 -2.456627 -0.161651 13 1 0 -1.322645 -1.142138 1.235058 14 1 0 -2.248545 0.906317 0.334035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0874083 5.0107181 2.6385233 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9018917057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998901 0.002130 0.003730 0.046671 Ang= 5.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.334075640622E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0017 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 0.007896051 -0.014446855 0.000592855 2 6 -0.003037321 -0.004332967 -0.002017652 3 6 0.004427764 0.008998977 0.004823089 4 6 -0.000269548 0.008189073 -0.004206353 5 6 0.001653480 -0.002621405 -0.001272861 6 6 -0.004837785 0.016299270 0.002919209 7 1 0.000010375 -0.000852062 -0.000687457 8 1 0.000287916 -0.000668325 0.000293974 9 1 0.000458264 -0.000048574 0.000933345 10 1 -0.004734786 -0.002118206 -0.003578267 11 1 -0.003814827 0.003254101 -0.003173449 12 1 -0.001178556 0.000677197 -0.000829365 13 1 0.002808255 -0.000846972 0.000749520 14 1 0.000330717 -0.011483250 0.005453412 ------------------------------------------------------------------- Cartesian Forces: Max 0.016299270 RMS 0.005052605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016938615 RMS 0.002996153 Search for a local minimum. Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.26D-03 DEPred=-2.46D-03 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 3.2567D+00 1.7540D+00 Trust test= 5.12D-01 RLast= 5.85D-01 DXMaxT set to 1.94D+00 ITU= 1 1 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00621 0.00845 0.01193 0.01553 Eigenvalues --- 0.01986 0.02362 0.02697 0.03210 0.03843 Eigenvalues --- 0.05154 0.06836 0.07660 0.08240 0.10420 Eigenvalues --- 0.10836 0.10976 0.11559 0.11922 0.14518 Eigenvalues --- 0.15115 0.16828 0.21356 0.25533 0.25837 Eigenvalues --- 0.27070 0.27624 0.29644 0.34403 0.42942 Eigenvalues --- 0.52569 0.55024 0.59693 0.65951 0.77985 Eigenvalues --- 0.84637 RFO step: Lambda=-3.65120765D-03 EMin= 9.58398955D-06 Quartic linear search produced a step of -0.24058. Iteration 1 RMS(Cart)= 0.04895588 RMS(Int)= 0.00317499 Iteration 2 RMS(Cart)= 0.00294618 RMS(Int)= 0.00077754 Iteration 3 RMS(Cart)= 0.00000903 RMS(Int)= 0.00077746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77119 -0.00019 0.00347 -0.00772 -0.00468 2.76651 R2 2.51196 0.01694 0.00715 0.01493 0.02175 2.53371 R3 2.05463 0.00082 0.00042 -0.00171 -0.00129 2.05334 R4 2.52845 0.00575 0.00314 0.00689 0.00992 2.53837 R5 2.05265 0.00075 0.00065 -0.00127 -0.00062 2.05203 R6 2.83220 -0.00205 0.00328 -0.00371 -0.00010 2.83210 R7 2.05376 0.00052 0.00205 -0.01017 -0.00813 2.04563 R8 2.91449 -0.00262 0.00017 0.00075 0.00132 2.91581 R9 2.10495 0.00207 0.00183 0.01944 0.02127 2.12622 R10 2.11329 -0.00605 0.00122 -0.04494 -0.04372 2.06957 R11 2.84691 -0.00280 0.00106 0.00004 0.00118 2.84809 R12 2.07372 0.00565 0.00619 -0.03437 -0.02818 2.04554 R13 2.09919 0.00014 0.00059 -0.00361 -0.00302 2.09617 R14 2.05075 0.00129 0.00122 -0.00179 -0.00057 2.05017 A1 2.11027 -0.00168 -0.00156 0.01006 0.00794 2.11820 A2 2.03673 0.00043 0.00041 -0.00011 0.00055 2.03729 A3 2.13617 0.00126 0.00114 -0.00988 -0.00849 2.12768 A4 2.10959 -0.00108 -0.00038 0.00285 0.00190 2.11149 A5 2.03797 0.00054 0.00075 -0.00153 -0.00073 2.03724 A6 2.13540 0.00053 -0.00034 -0.00069 -0.00100 2.13441 A7 2.12937 -0.00021 0.00413 -0.03605 -0.03153 2.09783 A8 2.13712 -0.00004 -0.00355 0.01900 0.01523 2.15235 A9 2.01597 0.00023 -0.00043 0.01632 0.01570 2.03167 A10 1.98355 0.00373 -0.00177 0.02974 0.02593 2.00949 A11 1.86001 0.00110 0.01345 0.03692 0.05128 1.91128 A12 2.03788 -0.00745 -0.01583 -0.05954 -0.07834 1.95954 A13 1.93820 -0.00351 0.02151 -0.01797 0.00264 1.94084 A14 1.90427 0.00132 -0.00702 -0.07942 -0.08930 1.81498 A15 1.72104 0.00468 -0.01067 0.10467 0.09574 1.81679 A16 1.98582 0.00009 0.00572 -0.03172 -0.02551 1.96032 A17 1.88898 0.00116 -0.00626 0.14931 0.14381 2.03278 A18 1.94029 -0.00273 -0.00487 -0.00092 -0.00622 1.93407 A19 1.93389 -0.00053 0.00770 -0.07784 -0.07071 1.86318 A20 1.83097 0.00129 -0.00439 -0.06811 -0.07315 1.75782 A21 2.12476 -0.00113 -0.00001 -0.00125 -0.00130 2.12347 A22 2.14083 0.00104 0.00010 -0.00234 -0.00222 2.13861 A23 2.01621 0.00010 0.00016 0.00406 0.00423 2.02044 A24 3.92611 -0.00264 0.00085 -0.03264 -0.03172 3.89439 A25 4.15971 0.00098 -0.00187 -0.00669 -0.00871 4.15099 D1 -0.17497 0.00025 0.00641 -0.01708 -0.00984 -0.18481 D2 2.98897 0.00018 0.00498 -0.04834 -0.04262 2.94635 D3 2.97294 -0.00012 0.00607 -0.02864 -0.02221 2.95073 D4 -0.14630 -0.00019 0.00464 -0.05990 -0.05499 -0.20129 D5 -0.04303 0.00012 -0.00146 0.04435 0.04303 0.00001 D6 -3.12562 -0.00016 -0.00880 0.03424 0.02503 -3.10059 D7 3.09188 0.00051 -0.00110 0.05662 0.05609 -3.13522 D8 0.00928 0.00023 -0.00844 0.04651 0.03809 0.04737 D9 -0.00372 -0.00005 0.00022 -0.05353 -0.05266 -0.05638 D10 -3.10246 0.00030 -0.00579 -0.03239 -0.03802 -3.14047 D11 3.11425 0.00002 0.00175 -0.02049 -0.01802 3.09623 D12 0.01552 0.00037 -0.00426 0.00064 -0.00338 0.01214 D13 0.35792 0.00120 -0.01058 0.09597 0.08512 0.44304 D14 -1.78262 0.00248 -0.04833 0.07356 0.02376 -1.75886 D15 2.59880 -0.00030 -0.03561 -0.04871 -0.08345 2.51535 D16 -2.82374 0.00087 -0.00500 0.07638 0.07155 -2.75219 D17 1.31891 0.00215 -0.04275 0.05398 0.01019 1.32909 D18 -0.58286 -0.00064 -0.03003 -0.06830 -0.09702 -0.67988 D19 -0.52729 -0.00151 0.01347 -0.06286 -0.04926 -0.57654 D20 -2.68495 -0.00175 0.00428 -0.05219 -0.04770 -2.73265 D21 1.59619 -0.00248 0.01535 -0.05617 -0.04055 1.55565 D22 1.56959 -0.00003 0.04814 -0.00731 0.04052 1.61011 D23 -0.58807 -0.00027 0.03895 0.00335 0.04208 -0.54600 D24 -2.59012 -0.00101 0.05002 -0.00062 0.04923 -2.54088 D25 -2.83489 0.00445 0.04179 0.06628 0.10714 -2.72775 D26 1.29063 0.00421 0.03260 0.07694 0.10870 1.39933 D27 -0.71141 0.00347 0.04366 0.07296 0.11585 -0.59556 D28 0.39615 -0.00013 -0.00750 -0.01203 -0.01993 0.37622 D29 -2.80047 0.00017 -0.00065 -0.00279 -0.00328 -2.80375 D30 2.52923 0.00105 -0.00541 0.10169 0.09515 2.62437 D31 -0.66740 0.00135 0.00144 0.11093 0.11181 -0.55560 Item Value Threshold Converged? Maximum Force 0.016939 0.000450 NO RMS Force 0.002996 0.000300 NO Maximum Displacement 0.199672 0.001800 NO RMS Displacement 0.048912 0.001200 NO Predicted change in Energy=-2.237897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.406274 1.071586 -0.114004 2 6 0 -2.952351 0.985677 0.034162 3 6 0 -2.191311 2.092518 0.039555 4 6 0 -2.815283 3.437413 -0.179462 5 6 0 -4.307125 3.537642 0.201528 6 6 0 -5.047164 2.246873 -0.038773 7 1 0 -4.935196 0.139438 -0.292898 8 1 0 -2.530991 -0.008630 0.148018 9 1 0 -1.114187 2.073047 0.145534 10 1 0 -2.644203 3.762291 -1.243014 11 1 0 -4.877525 4.319293 -0.283621 12 1 0 -6.126756 2.328247 -0.108618 13 1 0 -4.423501 3.827690 1.265839 14 1 0 -2.336116 4.219702 0.418713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463976 0.000000 3 C 2.443756 1.343246 0.000000 4 C 2.851784 2.464840 1.498683 0.000000 5 C 2.488136 2.894123 2.567350 1.542982 0.000000 6 C 1.340783 2.446258 2.861093 2.533470 1.507144 7 H 1.086582 2.180542 3.384368 3.922185 3.490948 8 H 2.179956 1.085888 2.131190 3.473223 3.966555 9 H 3.450815 2.138604 1.082501 2.204733 3.513265 10 H 3.408731 3.071762 2.153656 1.125148 2.214154 11 H 3.286099 3.862677 3.504099 2.245307 1.082453 12 H 2.130560 3.449599 3.945282 3.493011 2.206781 13 H 3.082267 3.429046 3.081764 2.197175 1.109247 14 H 3.805256 3.314596 2.165558 1.095167 2.096963 6 7 8 9 10 6 C 0.000000 7 H 2.125653 0.000000 8 H 3.384274 2.448782 0.000000 9 H 3.941128 4.304785 2.518079 0.000000 10 H 3.085597 4.390493 4.020900 2.668813 0.000000 11 H 2.093717 4.180263 4.942009 4.403692 2.493675 12 H 1.084906 2.498932 4.296090 5.025492 3.933384 13 H 2.142417 4.036669 4.421366 3.909657 3.076447 14 H 3.383951 4.889802 4.241468 2.485129 1.750852 11 12 13 14 11 H 0.000000 12 H 2.357004 0.000000 13 H 1.687790 2.653025 0.000000 14 H 2.638551 4.269032 2.286586 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 0.797795 -1.215418 -0.083307 2 6 0 1.464510 0.077634 0.080199 3 6 0 0.763999 1.223644 0.064268 4 6 0 -0.711982 1.201368 -0.194641 5 6 0 -1.421500 -0.119366 0.170105 6 6 0 -0.538193 -1.321636 -0.043904 7 1 0 1.438078 -2.078636 -0.243162 8 1 0 2.540753 0.057515 0.223204 9 1 0 1.217706 2.199580 0.180487 10 1 0 -0.910147 1.487744 -1.264537 11 1 0 -2.354310 -0.322784 -0.339985 12 1 0 -1.050389 -2.274526 -0.125604 13 1 0 -1.762415 -0.105220 1.225570 14 1 0 -1.247052 1.958967 0.387712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0932478 4.9907145 2.6415948 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9078962550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.952187 0.001846 0.000737 0.305508 Ang= 35.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.346415031312E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0018 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 -0.000349358 -0.001964888 -0.001018303 2 6 0.001944106 -0.000127749 0.000876529 3 6 -0.007603439 0.000808168 -0.003643042 4 6 -0.006131207 0.014344711 -0.003314710 5 6 -0.005649768 -0.018014520 0.002593198 6 6 0.002862614 -0.000078948 0.003834328 7 1 -0.000227561 -0.001026829 0.000405122 8 1 0.000374108 -0.000842032 0.000325776 9 1 0.001081225 0.000105085 0.000478460 10 1 -0.003374893 -0.005329158 0.005555771 11 1 0.003412865 0.012701464 -0.012421702 12 1 -0.000708249 0.000036501 -0.001000587 13 1 0.003529077 -0.003621003 0.003829928 14 1 0.010840482 0.003009197 0.003499232 ------------------------------------------------------------------- Cartesian Forces: Max 0.018014520 RMS 0.005571740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012940790 RMS 0.003566422 Search for a local minimum. Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 DE= 1.23D-03 DEPred=-2.24D-03 R=-5.51D-01 Trust test=-5.51D-01 RLast= 4.27D-01 DXMaxT set to 9.68D-01 ITU= -1 1 1 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61750. Iteration 1 RMS(Cart)= 0.03022222 RMS(Int)= 0.00117801 Iteration 2 RMS(Cart)= 0.00113361 RMS(Int)= 0.00021013 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00021012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76651 -0.00062 0.00289 0.00000 0.00301 2.76952 R2 2.53371 0.00113 -0.01343 0.00000 -0.01332 2.52039 R3 2.05334 0.00092 0.00080 0.00000 0.00080 2.05414 R4 2.53837 0.00014 -0.00613 0.00000 -0.00611 2.53226 R5 2.05203 0.00095 0.00038 0.00000 0.00038 2.05241 R6 2.83210 -0.00068 0.00006 0.00000 -0.00004 2.83206 R7 2.04563 0.00112 0.00502 0.00000 0.00502 2.05065 R8 2.91581 -0.00400 -0.00081 0.00000 -0.00093 2.91488 R9 2.12622 -0.00730 -0.01314 0.00000 -0.01314 2.11309 R10 2.06957 0.00880 0.02700 0.00000 0.02700 2.09656 R11 2.84809 0.00079 -0.00073 0.00000 -0.00074 2.84735 R12 2.04554 0.01294 0.01740 0.00000 0.01740 2.06294 R13 2.09617 0.00236 0.00187 0.00000 0.00187 2.09804 R14 2.05017 0.00077 0.00035 0.00000 0.00035 2.05053 A1 2.11820 -0.00274 -0.00490 0.00000 -0.00474 2.11347 A2 2.03729 0.00103 -0.00034 0.00000 -0.00042 2.03687 A3 2.12768 0.00171 0.00524 0.00000 0.00517 2.13285 A4 2.11149 -0.00097 -0.00117 0.00000 -0.00105 2.11044 A5 2.03724 0.00052 0.00045 0.00000 0.00044 2.03768 A6 2.13441 0.00045 0.00062 0.00000 0.00061 2.13502 A7 2.09783 0.00545 0.01947 0.00000 0.01935 2.11718 A8 2.15235 -0.00266 -0.00940 0.00000 -0.00933 2.14302 A9 2.03167 -0.00275 -0.00969 0.00000 -0.00963 2.02204 A10 2.00949 -0.00514 -0.01601 0.00000 -0.01538 1.99410 A11 1.91128 0.00163 -0.03166 0.00000 -0.03164 1.87964 A12 1.95954 -0.00371 0.04838 0.00000 0.04915 2.00869 A13 1.94084 -0.00095 -0.00163 0.00000 -0.00127 1.93957 A14 1.81498 0.00896 0.05514 0.00000 0.05595 1.87092 A15 1.81679 -0.00017 -0.05912 0.00000 -0.05968 1.75711 A16 1.96032 0.00386 0.01575 0.00000 0.01558 1.97590 A17 2.03278 -0.01111 -0.08880 0.00000 -0.08891 1.94387 A18 1.93407 -0.00398 0.00384 0.00000 0.00396 1.93804 A19 1.86318 0.00639 0.04366 0.00000 0.04378 1.90696 A20 1.75782 0.00688 0.04517 0.00000 0.04533 1.80315 A21 2.12347 0.00023 0.00080 0.00000 0.00084 2.12430 A22 2.13861 -0.00019 0.00137 0.00000 0.00136 2.13997 A23 2.02044 -0.00002 -0.00261 0.00000 -0.00261 2.01783 A24 3.89439 -0.00012 0.01959 0.00000 0.01954 3.91393 A25 4.15099 0.00196 0.00538 0.00000 0.00540 4.15639 D1 -0.18481 0.00029 0.00607 0.00000 0.00590 -0.17891 D2 2.94635 0.00092 0.02632 0.00000 0.02615 2.97251 D3 2.95073 -0.00062 0.01371 0.00000 0.01364 2.96437 D4 -0.20129 0.00001 0.03396 0.00000 0.03389 -0.16740 D5 0.00001 -0.00143 -0.02657 0.00000 -0.02661 -0.02660 D6 -3.10059 -0.00206 -0.01546 0.00000 -0.01539 -3.11598 D7 -3.13522 -0.00046 -0.03463 0.00000 -0.03475 3.11321 D8 0.04737 -0.00109 -0.02352 0.00000 -0.02354 0.02384 D9 -0.05638 0.00174 0.03252 0.00000 0.03238 -0.02400 D10 -3.14047 0.00086 0.02348 0.00000 0.02342 -3.11705 D11 3.09623 0.00108 0.01113 0.00000 0.01098 3.10721 D12 0.01214 0.00020 0.00209 0.00000 0.00202 0.01416 D13 0.44304 -0.00323 -0.05256 0.00000 -0.05253 0.39052 D14 -1.75886 0.00071 -0.01467 0.00000 -0.01429 -1.77315 D15 2.51535 0.00208 0.05153 0.00000 0.05124 2.56660 D16 -2.75219 -0.00243 -0.04418 0.00000 -0.04423 -2.79642 D17 1.32909 0.00151 -0.00629 0.00000 -0.00600 1.32309 D18 -0.67988 0.00288 0.05991 0.00000 0.05953 -0.62034 D19 -0.57654 0.00193 0.03042 0.00000 0.03042 -0.54613 D20 -2.73265 -0.00115 0.02946 0.00000 0.02944 -2.70322 D21 1.55565 -0.00003 0.02504 0.00000 0.02502 1.58067 D22 1.61011 -0.00080 -0.02502 0.00000 -0.02504 1.58507 D23 -0.54600 -0.00388 -0.02598 0.00000 -0.02603 -0.57202 D24 -2.54088 -0.00276 -0.03040 0.00000 -0.03044 -2.57133 D25 -2.72775 0.00322 -0.06616 0.00000 -0.06594 -2.79369 D26 1.39933 0.00013 -0.06712 0.00000 -0.06692 1.33241 D27 -0.59556 0.00126 -0.07154 0.00000 -0.07134 -0.66690 D28 0.37622 0.00196 0.01231 0.00000 0.01238 0.38860 D29 -2.80375 0.00255 0.00202 0.00000 0.00198 -2.80177 D30 2.62437 -0.00477 -0.05875 0.00000 -0.05855 2.56583 D31 -0.55560 -0.00417 -0.06904 0.00000 -0.06895 -0.62454 Item Value Threshold Converged? Maximum Force 0.012941 0.000450 NO RMS Force 0.003566 0.000300 NO Maximum Displacement 0.120049 0.001800 NO RMS Displacement 0.030215 0.001200 NO Predicted change in Energy=-7.729764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.414947 1.064550 -0.107423 2 6 0 -2.958551 0.986280 0.036371 3 6 0 -2.205729 2.094830 0.032627 4 6 0 -2.817420 3.450919 -0.148616 5 6 0 -4.315029 3.524021 0.213451 6 6 0 -5.051544 2.234770 -0.042835 7 1 0 -4.941234 0.126777 -0.266106 8 1 0 -2.529716 -0.006675 0.135022 9 1 0 -1.123939 2.070771 0.114581 10 1 0 -2.643119 3.763574 -1.207969 11 1 0 -4.813997 4.335818 -0.319222 12 1 0 -6.130424 2.318784 -0.122752 13 1 0 -4.454256 3.795167 1.281026 14 1 0 -2.308074 4.273202 0.394804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465568 0.000000 3 C 2.441666 1.340014 0.000000 4 C 2.872028 2.475597 1.498663 0.000000 5 C 2.482326 2.882970 2.554296 1.542487 0.000000 6 C 1.333732 2.438364 2.850253 2.545883 1.506754 7 H 1.087004 2.182033 3.383114 3.946430 3.487603 8 H 2.181833 1.086090 2.128797 3.481117 3.957184 9 H 3.448550 2.132613 1.085157 2.200445 3.507815 10 H 3.411056 3.059614 2.124875 1.118197 2.207511 11 H 3.302316 3.845586 3.456716 2.190542 1.091661 12 H 2.125135 3.444076 3.934149 3.501199 2.204833 13 H 3.063593 3.417037 3.083102 2.200367 1.110234 14 H 3.871252 3.369785 2.210645 1.109454 2.149890 6 7 8 9 10 6 C 0.000000 7 H 2.122652 0.000000 8 H 3.378657 2.448292 0.000000 9 H 3.934178 4.300672 2.508468 0.000000 10 H 3.081443 4.403945 4.003906 2.631089 0.000000 11 H 2.132422 4.211298 4.927628 4.351454 2.414549 12 H 1.085093 2.497922 4.294100 5.018239 3.927647 13 H 2.131713 4.010966 4.412616 3.927486 3.078362 14 H 3.445775 4.956125 4.293479 2.516228 1.714893 11 12 13 14 11 H 0.000000 12 H 2.416610 0.000000 13 H 1.726995 2.638151 0.000000 14 H 2.606417 4.324116 2.370655 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 1.226810 -0.792076 -0.079413 2 6 0 1.305144 0.662503 0.081695 3 6 0 0.199257 1.418766 0.054923 4 6 0 -1.152968 0.813203 -0.170405 5 6 0 -1.240363 -0.687838 0.173838 6 6 0 0.053454 -1.425667 -0.054100 7 1 0 2.167157 -1.319605 -0.217390 8 1 0 2.296167 1.087204 0.212443 9 1 0 0.224071 2.499570 0.148799 10 1 0 -1.435461 0.999433 -1.236182 11 1 0 -2.038389 -1.178740 -0.386425 12 1 0 -0.031339 -2.503394 -0.147581 13 1 0 -1.541571 -0.837267 1.231932 14 1 0 -1.988649 1.319451 0.355179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0643180 5.0268423 2.6392927 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8969972590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994875 0.000669 0.000422 0.101112 Ang= 11.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978199 -0.001146 -0.000348 -0.207665 Ang= -23.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.326505913957E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0017 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 0.004696733 -0.009490229 -0.000048890 2 6 -0.001143538 -0.002663532 -0.000961311 3 6 -0.000333482 0.005988382 0.001662141 4 6 -0.002539884 0.010746578 -0.003612948 5 6 -0.001186881 -0.008385260 0.000066457 6 6 -0.001816069 0.009948004 0.003321367 7 1 -0.000076336 -0.000909543 -0.000268261 8 1 0.000318608 -0.000731401 0.000306980 9 1 0.000677589 0.000009474 0.000755158 10 1 -0.004271972 -0.003379093 -0.000025114 11 1 -0.000514313 0.006572141 -0.006521213 12 1 -0.000992293 0.000430027 -0.000894211 13 1 0.003058495 -0.001950780 0.001871055 14 1 0.004123342 -0.006184769 0.004348790 ------------------------------------------------------------------- Cartesian Forces: Max 0.010746578 RMS 0.004057067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010647388 RMS 0.002415656 Search for a local minimum. Step number 14 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 14 ITU= 0 -1 1 1 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00628 0.00903 0.01534 0.01916 Eigenvalues --- 0.02326 0.02513 0.02761 0.03199 0.04661 Eigenvalues --- 0.05950 0.07644 0.07947 0.09168 0.10490 Eigenvalues --- 0.10737 0.11006 0.11288 0.11576 0.14792 Eigenvalues --- 0.15434 0.16732 0.20969 0.25525 0.25874 Eigenvalues --- 0.27062 0.27626 0.29771 0.34487 0.40953 Eigenvalues --- 0.52063 0.54328 0.59377 0.66355 0.77261 Eigenvalues --- 0.81798 RFO step: Lambda=-2.60015090D-03 EMin= 9.10473098D-06 Quartic linear search produced a step of -0.00016. Iteration 1 RMS(Cart)= 0.05289101 RMS(Int)= 0.00193487 Iteration 2 RMS(Cart)= 0.00208239 RMS(Int)= 0.00062380 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00062379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76952 -0.00041 0.00000 -0.00669 -0.00627 2.76325 R2 2.52039 0.01065 0.00000 0.03209 0.03233 2.55272 R3 2.05414 0.00086 0.00000 -0.00109 -0.00109 2.05305 R4 2.53226 0.00356 0.00000 0.00404 0.00425 2.53651 R5 2.05241 0.00082 0.00000 0.00339 0.00339 2.05581 R6 2.83206 -0.00163 0.00000 0.01140 0.01119 2.84325 R7 2.05065 0.00073 0.00000 -0.00088 -0.00088 2.04977 R8 2.91488 -0.00349 0.00000 0.00625 0.00583 2.92071 R9 2.11309 -0.00159 0.00000 -0.05088 -0.05088 2.06221 R10 2.09656 -0.00056 0.00000 -0.01476 -0.01475 2.08181 R11 2.84735 -0.00154 0.00000 -0.01407 -0.01424 2.83311 R12 2.06294 0.00830 0.00000 0.03911 0.03911 2.10205 R13 2.09804 0.00094 0.00000 -0.01064 -0.01064 2.08740 R14 2.05053 0.00109 0.00000 0.00192 0.00192 2.05245 A1 2.11347 -0.00215 0.00000 -0.00889 -0.00945 2.10402 A2 2.03687 0.00069 0.00000 0.00815 0.00843 2.04529 A3 2.13285 0.00146 0.00000 0.00074 0.00102 2.13387 A4 2.11044 -0.00103 0.00000 -0.00042 -0.00114 2.10930 A5 2.03768 0.00053 0.00000 0.00254 0.00279 2.04047 A6 2.13502 0.00050 0.00000 -0.00192 -0.00167 2.13334 A7 2.11718 0.00195 0.00000 -0.00835 -0.00960 2.10758 A8 2.14302 -0.00104 0.00000 0.00329 0.00391 2.14694 A9 2.02204 -0.00090 0.00000 0.00530 0.00592 2.02797 A10 1.99410 0.00021 0.00000 -0.02467 -0.02756 1.96655 A11 1.87964 0.00136 0.00000 0.00623 0.00726 1.88690 A12 2.00869 -0.00594 0.00000 -0.05784 -0.05778 1.95090 A13 1.93957 -0.00262 0.00000 0.00810 0.00846 1.94802 A14 1.87092 0.00420 0.00001 0.00715 0.00567 1.87659 A15 1.75711 0.00292 -0.00001 0.07389 0.07371 1.83082 A16 1.97590 0.00171 0.00000 -0.01226 -0.01391 1.96199 A17 1.94387 -0.00365 -0.00001 -0.05532 -0.05465 1.88923 A18 1.93804 -0.00334 0.00000 0.02550 0.02631 1.96435 A19 1.90696 0.00215 0.00000 0.03051 0.03022 1.93719 A20 1.80315 0.00343 0.00000 0.03221 0.03218 1.83533 A21 2.12430 -0.00067 0.00000 -0.00713 -0.00829 2.11602 A22 2.13997 0.00061 0.00000 -0.00048 0.00010 2.14007 A23 2.01783 0.00008 0.00000 0.00794 0.00850 2.02632 A24 3.91393 -0.00163 0.00000 0.01323 0.01240 3.92634 A25 4.15639 0.00131 0.00000 0.01010 0.01039 4.16678 D1 -0.17891 0.00032 0.00000 -0.03498 -0.03481 -0.21372 D2 2.97251 0.00050 0.00000 -0.05712 -0.05698 2.91552 D3 2.96437 -0.00028 0.00000 -0.03544 -0.03542 2.92894 D4 -0.16740 -0.00010 0.00000 -0.05758 -0.05759 -0.22499 D5 -0.02660 -0.00044 0.00000 0.01230 0.01219 -0.01441 D6 -3.11598 -0.00089 0.00000 0.00414 0.00395 -3.11203 D7 3.11321 0.00018 0.00000 0.01280 0.01283 3.12605 D8 0.02384 -0.00027 0.00000 0.00464 0.00459 0.02843 D9 -0.02400 0.00065 0.00000 -0.03366 -0.03352 -0.05752 D10 -3.11705 0.00051 0.00000 -0.04017 -0.04013 3.12600 D11 3.10721 0.00046 0.00000 -0.01024 -0.01013 3.09708 D12 0.01416 0.00032 0.00000 -0.01675 -0.01674 -0.00258 D13 0.39052 -0.00043 -0.00001 0.11272 0.11183 0.50235 D14 -1.77315 0.00179 0.00000 0.11449 0.11435 -1.65880 D15 2.56660 0.00049 0.00001 0.05062 0.05137 2.61797 D16 -2.79642 -0.00031 0.00000 0.11878 0.11799 -2.67843 D17 1.32309 0.00191 0.00000 0.12055 0.12051 1.44360 D18 -0.62034 0.00061 0.00001 0.05668 0.05753 -0.56281 D19 -0.54613 -0.00029 0.00000 -0.12617 -0.12568 -0.67181 D20 -2.70322 -0.00159 0.00000 -0.11445 -0.11458 -2.81780 D21 1.58067 -0.00160 0.00000 -0.13627 -0.13607 1.44459 D22 1.58507 -0.00037 0.00000 -0.12989 -0.12994 1.45513 D23 -0.57202 -0.00167 0.00000 -0.11817 -0.11884 -0.69086 D24 -2.57133 -0.00168 0.00000 -0.13999 -0.14033 -2.71165 D25 -2.79369 0.00400 -0.00001 -0.03621 -0.03554 -2.82923 D26 1.33241 0.00270 -0.00001 -0.02449 -0.02445 1.30796 D27 -0.66690 0.00269 -0.00001 -0.04631 -0.04593 -0.71283 D28 0.38860 0.00067 0.00000 0.07027 0.07032 0.45892 D29 -2.80177 0.00111 0.00000 0.07769 0.07785 -2.72392 D30 2.56583 -0.00122 -0.00001 0.01246 0.01191 2.57774 D31 -0.62454 -0.00078 -0.00001 0.01988 0.01944 -0.60510 Item Value Threshold Converged? Maximum Force 0.010647 0.000450 NO RMS Force 0.002416 0.000300 NO Maximum Displacement 0.148237 0.001800 NO RMS Displacement 0.053082 0.001200 NO Predicted change in Energy=-1.577729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.406493 1.066042 -0.131356 2 6 0 -2.956720 0.995515 0.045732 3 6 0 -2.208764 2.110058 0.050405 4 6 0 -2.832404 3.456228 -0.199948 5 6 0 -4.311034 3.519993 0.245458 6 6 0 -5.051663 2.249910 -0.047812 7 1 0 -4.928358 0.133873 -0.328935 8 1 0 -2.525046 0.006483 0.183467 9 1 0 -1.133526 2.099549 0.192916 10 1 0 -2.721563 3.689559 -1.260206 11 1 0 -4.790222 4.386750 -0.260952 12 1 0 -6.129686 2.337430 -0.147021 13 1 0 -4.419579 3.720787 1.326223 14 1 0 -2.292924 4.260610 0.324988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462250 0.000000 3 C 2.439881 1.342262 0.000000 4 C 2.862770 2.476070 1.504585 0.000000 5 C 2.484548 2.871768 2.538800 1.545575 0.000000 6 C 1.350839 2.443572 2.848031 2.530506 1.499216 7 H 1.086425 2.184069 3.383105 3.930357 3.489531 8 H 2.182114 1.087887 2.131377 3.484568 3.941872 9 H 3.447551 2.136491 1.084692 2.209323 3.480946 10 H 3.316041 3.003106 2.115534 1.091272 2.195950 11 H 3.345317 3.867333 3.456038 2.168558 1.112358 12 H 2.141510 3.450449 3.932468 3.482324 2.204539 13 H 3.028594 3.347645 3.018256 2.217728 1.104605 14 H 3.857550 3.343570 2.169644 1.101648 2.151188 6 7 8 9 10 6 C 0.000000 7 H 2.138187 0.000000 8 H 3.386775 2.460629 0.000000 9 H 3.928404 4.305457 2.513433 0.000000 10 H 2.995305 4.287203 3.960790 2.676108 0.000000 11 H 2.163300 4.255663 4.951290 4.336901 2.400820 12 H 1.086111 2.516335 4.305342 5.013359 3.831806 13 H 2.109735 3.983009 4.323333 3.835485 3.094164 14 H 3.434027 4.939948 4.262805 2.455979 1.738583 11 12 13 14 11 H 0.000000 12 H 2.450890 0.000000 13 H 1.760684 2.647375 0.000000 14 H 2.568216 4.317657 2.411751 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 1.154528 -0.891826 -0.098346 2 6 0 1.355464 0.544421 0.088721 3 6 0 0.316025 1.393418 0.067758 4 6 0 -1.075254 0.899324 -0.222053 5 6 0 -1.289079 -0.568214 0.213161 6 6 0 -0.086310 -1.423584 -0.050160 7 1 0 2.038843 -1.498055 -0.273827 8 1 0 2.376414 0.881178 0.255314 9 1 0 0.423147 2.462504 0.216546 10 1 0 -1.268290 1.034804 -1.287538 11 1 0 -2.182756 -0.962581 -0.318963 12 1 0 -0.271514 -2.488367 -0.157739 13 1 0 -1.528448 -0.660829 1.287534 14 1 0 -1.839641 1.510114 0.284184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0758120 5.0221746 2.6619557 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9920941227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999001 0.002753 -0.000485 0.044609 Ang= 5.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.319906190013E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0016 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 -0.006575878 0.008513791 0.000019622 2 6 0.001900636 -0.001503039 0.000746689 3 6 -0.001927627 0.001944713 -0.000913996 4 6 -0.002440722 -0.001057737 0.014492560 5 6 -0.001465569 0.001560185 -0.009344792 6 6 0.004074205 -0.010107449 -0.000954312 7 1 -0.000124737 0.000011203 0.000248721 8 1 -0.000105199 0.000007679 0.000134371 9 1 0.000340451 -0.000075641 -0.000164586 10 1 -0.002148805 0.001341664 -0.009591904 11 1 -0.000358522 -0.002047801 0.000607368 12 1 0.000330107 -0.000379308 -0.000542940 13 1 0.004201797 0.000958827 0.002944540 14 1 0.004299860 0.000832913 0.002318659 ------------------------------------------------------------------- Cartesian Forces: Max 0.014492560 RMS 0.004125694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009598175 RMS 0.002129261 Search for a local minimum. Step number 15 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 15 DE= -6.60D-04 DEPred=-1.58D-03 R= 4.18D-01 Trust test= 4.18D-01 RLast= 4.56D-01 DXMaxT set to 9.68D-01 ITU= 0 0 -1 1 1 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00639 0.00904 0.01537 0.01918 Eigenvalues --- 0.02351 0.02506 0.02876 0.03180 0.04707 Eigenvalues --- 0.05373 0.07448 0.07932 0.10289 0.10462 Eigenvalues --- 0.10714 0.10917 0.11386 0.11566 0.12837 Eigenvalues --- 0.14976 0.17014 0.21039 0.25495 0.25853 Eigenvalues --- 0.27037 0.27654 0.32578 0.33960 0.40786 Eigenvalues --- 0.53650 0.53998 0.59171 0.67397 0.73649 Eigenvalues --- 0.81125 RFO step: Lambda=-1.10444980D-03 EMin= 1.42012429D-05 Quartic linear search produced a step of -0.32991. Iteration 1 RMS(Cart)= 0.08274229 RMS(Int)= 0.00370738 Iteration 2 RMS(Cart)= 0.00430290 RMS(Int)= 0.00129420 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00129418 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76325 0.00186 0.00207 -0.01343 -0.01026 2.75300 R2 2.55272 -0.00960 -0.01067 0.00380 -0.00606 2.54665 R3 2.05305 0.00001 0.00036 0.00093 0.00129 2.05433 R4 2.53651 0.00089 -0.00140 0.00355 0.00257 2.53908 R5 2.05581 -0.00003 -0.00112 -0.00054 -0.00166 2.05414 R6 2.84325 -0.00151 -0.00369 -0.00281 -0.00714 2.83612 R7 2.04977 0.00032 0.00029 0.00003 0.00032 2.05009 R8 2.92071 -0.00352 -0.00192 0.00904 0.00584 2.92655 R9 2.06221 0.00939 0.01679 0.02646 0.04325 2.10545 R10 2.08181 0.00382 0.00487 -0.00057 0.00429 2.08611 R11 2.83311 0.00230 0.00470 -0.00673 -0.00225 2.83086 R12 2.10205 -0.00172 -0.01290 0.01533 0.00243 2.10448 R13 2.08740 0.00264 0.00351 0.00219 0.00570 2.09310 R14 2.05245 -0.00031 -0.00063 0.00163 0.00100 2.05345 A1 2.10402 0.00015 0.00312 0.00474 0.00656 2.11058 A2 2.04529 0.00003 -0.00278 -0.00187 -0.00437 2.04092 A3 2.13387 -0.00018 -0.00034 -0.00284 -0.00291 2.13096 A4 2.10930 -0.00058 0.00038 0.00351 0.00254 2.11184 A5 2.04047 0.00021 -0.00092 -0.00009 -0.00031 2.04016 A6 2.13334 0.00037 0.00055 -0.00358 -0.00233 2.13102 A7 2.10758 0.00040 0.00317 0.01936 0.01932 2.12689 A8 2.14694 -0.00027 -0.00129 -0.01554 -0.01548 2.13146 A9 2.02797 -0.00012 -0.00195 -0.00253 -0.00314 2.02482 A10 1.96655 -0.00132 0.00909 0.03097 0.03483 2.00138 A11 1.88690 0.00129 -0.00240 -0.01057 -0.01096 1.87594 A12 1.95090 -0.00134 0.01906 -0.04084 -0.02140 1.92950 A13 1.94802 -0.00244 -0.00279 -0.02637 -0.02789 1.92013 A14 1.87659 0.00320 -0.00187 0.03367 0.03460 1.91119 A15 1.83082 0.00068 -0.02432 0.01055 -0.01447 1.81635 A16 1.96199 0.00139 0.00459 0.01879 0.01928 1.98127 A17 1.88923 0.00046 0.01803 -0.02619 -0.00705 1.88218 A18 1.96435 -0.00496 -0.00868 -0.02485 -0.03183 1.93252 A19 1.93719 -0.00072 -0.00997 0.01614 0.00717 1.94436 A20 1.83533 0.00178 -0.01062 0.01397 0.00178 1.83711 A21 2.11602 0.00046 0.00273 0.02095 0.02104 2.13705 A22 2.14007 -0.00070 -0.00003 -0.01218 -0.01136 2.12871 A23 2.02632 0.00023 -0.00280 -0.00697 -0.00891 2.01741 A24 3.92634 -0.00358 -0.00409 -0.00606 -0.01255 3.91379 A25 4.16678 -0.00003 -0.00343 0.00113 -0.00245 4.16433 D1 -0.21372 -0.00008 0.01149 0.06227 0.07425 -0.13947 D2 2.91552 0.00020 0.01880 0.04842 0.06718 2.98271 D3 2.92894 0.00006 0.01169 0.02113 0.03320 2.96214 D4 -0.22499 0.00034 0.01900 0.00728 0.02613 -0.19887 D5 -0.01441 0.00003 -0.00402 -0.02227 -0.02606 -0.04047 D6 -3.11203 0.00020 -0.00130 -0.07328 -0.07489 3.09627 D7 3.12605 -0.00012 -0.00423 0.02100 0.01715 -3.13999 D8 0.02843 0.00005 -0.00152 -0.03001 -0.03169 -0.00325 D9 -0.05752 0.00068 0.01106 0.01920 0.02975 -0.02777 D10 3.12600 0.00070 0.01324 -0.01890 -0.00648 3.11952 D11 3.09708 0.00038 0.00334 0.03377 0.03718 3.13426 D12 -0.00258 0.00040 0.00552 -0.00433 0.00095 -0.00163 D13 0.50235 -0.00148 -0.03689 -0.12578 -0.16354 0.33881 D14 -1.65880 0.00160 -0.03772 -0.10535 -0.14312 -1.80192 D15 2.61797 0.00075 -0.01695 -0.08949 -0.10844 2.50953 D16 -2.67843 -0.00151 -0.03893 -0.09052 -0.12973 -2.80816 D17 1.44360 0.00157 -0.03976 -0.07010 -0.10931 1.33430 D18 -0.56281 0.00072 -0.01898 -0.05424 -0.07463 -0.63744 D19 -0.67181 0.00093 0.04146 0.15784 0.19917 -0.47264 D20 -2.81780 0.00061 0.03780 0.14345 0.18219 -2.63561 D21 1.44459 0.00096 0.04489 0.15671 0.20163 1.64622 D22 1.45513 -0.00016 0.04287 0.14707 0.18892 1.64405 D23 -0.69086 -0.00048 0.03921 0.13268 0.17194 -0.51892 D24 -2.71165 -0.00012 0.04629 0.14594 0.19137 -2.52028 D25 -2.82923 0.00122 0.01173 0.16530 0.17621 -2.65302 D26 1.30796 0.00090 0.00806 0.15091 0.15923 1.46719 D27 -0.71283 0.00125 0.01515 0.16417 0.17867 -0.53416 D28 0.45892 0.00028 -0.02320 -0.08835 -0.11228 0.34664 D29 -2.72392 0.00009 -0.02568 -0.04069 -0.06647 -2.79039 D30 2.57774 0.00132 -0.00393 -0.09736 -0.10234 2.47540 D31 -0.60510 0.00114 -0.00641 -0.04970 -0.05652 -0.66162 Item Value Threshold Converged? Maximum Force 0.009598 0.000450 NO RMS Force 0.002129 0.000300 NO Maximum Displacement 0.281387 0.001800 NO RMS Displacement 0.082326 0.001200 NO Predicted change in Energy=-9.528692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.409503 1.051162 -0.075169 2 6 0 -2.956974 0.984152 0.014283 3 6 0 -2.210671 2.101390 0.002743 4 6 0 -2.825410 3.463353 -0.137201 5 6 0 -4.334525 3.529588 0.204181 6 6 0 -5.053582 2.233184 -0.011174 7 1 0 -4.936930 0.113789 -0.233138 8 1 0 -2.515274 -0.004567 0.108710 9 1 0 -1.129557 2.073868 0.088543 10 1 0 -2.656400 3.800770 -1.185501 11 1 0 -4.785281 4.349536 -0.399727 12 1 0 -6.132487 2.306939 -0.117489 13 1 0 -4.484798 3.828707 1.260008 14 1 0 -2.276590 4.200917 0.473892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456823 0.000000 3 C 2.438014 1.343622 0.000000 4 C 2.886497 2.487306 1.500809 0.000000 5 C 2.495246 2.900509 2.567310 1.548663 0.000000 6 C 1.347631 2.440593 2.845997 2.548322 1.498027 7 H 1.087107 2.176919 3.382112 3.960719 3.495972 8 H 2.176345 1.087005 2.130509 3.490433 3.976058 9 H 3.439590 2.128955 1.084863 2.203984 3.521976 10 H 3.444787 3.076225 2.120964 1.114158 2.195646 11 H 3.335539 3.852261 3.441621 2.166872 1.113643 12 H 2.132473 3.442530 3.929039 3.503490 2.197956 13 H 3.082713 3.460862 3.120254 2.199828 1.107621 14 H 3.843402 3.319900 2.152751 1.103919 2.181404 6 7 8 9 10 6 C 0.000000 7 H 2.134176 0.000000 8 H 3.385987 2.448527 0.000000 9 H 3.928524 4.294354 2.498101 0.000000 10 H 3.095618 4.438653 4.021876 2.633748 0.000000 11 H 2.168387 4.241733 4.936562 4.333750 2.334678 12 H 1.086637 2.500528 4.298658 5.012593 3.931331 13 H 2.117808 4.029208 4.460773 3.963513 3.053577 14 H 3.437869 4.927668 4.228051 2.447144 1.748702 11 12 13 14 11 H 0.000000 12 H 2.463093 0.000000 13 H 1.765297 2.632139 0.000000 14 H 2.660607 4.336453 2.373331 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 1.184097 -0.865626 -0.059309 2 6 0 1.351130 0.576360 0.063612 3 6 0 0.290196 1.400462 0.039165 4 6 0 -1.107427 0.887257 -0.149779 5 6 0 -1.289601 -0.619813 0.156666 6 6 0 -0.041818 -1.424984 -0.040367 7 1 0 2.085846 -1.455252 -0.204193 8 1 0 2.365612 0.944507 0.193516 9 1 0 0.391698 2.474939 0.149280 10 1 0 -1.402933 1.100769 -1.202603 11 1 0 -2.122350 -0.998851 -0.478204 12 1 0 -0.188696 -2.493553 -0.172146 13 1 0 -1.627678 -0.769431 1.200765 14 1 0 -1.820961 1.474935 0.453661 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0756769 4.9877930 2.6247113 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7703611466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.004026 0.000115 -0.012041 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.315968835301E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0016 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 -0.006954287 0.006375310 -0.003182370 2 6 0.004947806 0.000724105 0.002818935 3 6 -0.003874794 -0.000746575 0.002554125 4 6 -0.001200209 0.001116581 -0.001324984 5 6 0.005379299 0.001673606 -0.004090485 6 6 0.002122967 -0.005344471 -0.003539025 7 1 -0.000555571 -0.000189836 0.001091500 8 1 0.000475262 -0.000540454 -0.000536467 9 1 0.001023834 0.000564138 -0.000960844 10 1 -0.002142947 -0.000867279 0.000011997 11 1 -0.000928789 -0.003342178 0.001183239 12 1 -0.000471825 -0.000112243 0.001492450 13 1 0.001787013 0.000366908 0.001769296 14 1 0.000392241 0.000322388 0.002712633 ------------------------------------------------------------------- Cartesian Forces: Max 0.006954287 RMS 0.002639600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006580764 RMS 0.001500255 Search for a local minimum. Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 14 15 16 DE= -3.94D-04 DEPred=-9.53D-04 R= 4.13D-01 Trust test= 4.13D-01 RLast= 6.77D-01 DXMaxT set to 9.68D-01 ITU= 0 0 0 -1 1 1 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00651 0.00904 0.01572 0.01931 Eigenvalues --- 0.02101 0.02487 0.02636 0.03150 0.04113 Eigenvalues --- 0.05080 0.07614 0.07726 0.08844 0.10483 Eigenvalues --- 0.10855 0.10990 0.11429 0.11640 0.13228 Eigenvalues --- 0.15063 0.17211 0.21806 0.25490 0.25928 Eigenvalues --- 0.27178 0.27645 0.29620 0.33402 0.42173 Eigenvalues --- 0.54010 0.54687 0.57826 0.67154 0.72888 Eigenvalues --- 0.81477 RFO step: Lambda=-1.29371605D-03 EMin= 5.51092960D-05 Quartic linear search produced a step of -0.31620. Iteration 1 RMS(Cart)= 0.09322038 RMS(Int)= 0.01799287 Iteration 2 RMS(Cart)= 0.01523956 RMS(Int)= 0.00119987 Iteration 3 RMS(Cart)= 0.00033014 RMS(Int)= 0.00114509 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00114509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75300 0.00445 0.00324 0.00270 0.00666 2.75966 R2 2.54665 -0.00658 0.00192 -0.02058 -0.01841 2.52824 R3 2.05433 0.00027 -0.00041 0.00288 0.00247 2.05680 R4 2.53908 -0.00120 -0.00081 0.00085 0.00043 2.53951 R5 2.05414 0.00064 0.00053 0.00192 0.00245 2.05659 R6 2.83612 -0.00103 0.00226 0.00643 0.00838 2.84450 R7 2.05009 0.00093 -0.00010 0.00679 0.00669 2.05678 R8 2.92655 -0.00513 -0.00185 0.01371 0.01138 2.93792 R9 2.10545 -0.00060 -0.01367 0.03244 0.01877 2.12422 R10 2.08611 0.00191 -0.00136 -0.01512 -0.01647 2.06963 R11 2.83086 0.00075 0.00071 0.00467 0.00492 2.83578 R12 2.10448 -0.00273 -0.00077 -0.03308 -0.03385 2.07063 R13 2.09310 0.00154 -0.00180 0.01925 0.01745 2.11055 R14 2.05345 0.00031 -0.00031 0.00343 0.00312 2.05656 A1 2.11058 -0.00052 -0.00208 -0.00950 -0.01302 2.09756 A2 2.04092 0.00069 0.00138 0.00141 0.00323 2.04415 A3 2.13096 -0.00012 0.00092 0.00915 0.01051 2.14147 A4 2.11184 -0.00093 -0.00080 -0.00658 -0.00808 2.10376 A5 2.04016 0.00067 0.00010 0.00178 0.00220 2.04236 A6 2.13102 0.00027 0.00074 0.00491 0.00599 2.13701 A7 2.12689 0.00055 -0.00611 0.01501 0.00718 2.13407 A8 2.13146 0.00039 0.00489 -0.00420 0.00157 2.13302 A9 2.02482 -0.00094 0.00099 -0.01085 -0.00901 2.01582 A10 2.00138 -0.00110 -0.01101 -0.04762 -0.06175 1.93963 A11 1.87594 0.00118 0.00347 -0.01323 -0.01394 1.86199 A12 1.92950 0.00004 0.00677 -0.02855 -0.01919 1.91031 A13 1.92013 -0.00104 0.00882 -0.05488 -0.04863 1.87150 A14 1.91119 0.00004 -0.01094 0.06434 0.05376 1.96495 A15 1.81635 0.00111 0.00458 0.09094 0.09580 1.91214 A16 1.98127 0.00195 -0.00610 -0.00133 -0.00992 1.97135 A17 1.88218 0.00128 0.00223 -0.01071 -0.00861 1.87356 A18 1.93252 -0.00285 0.01006 -0.03248 -0.02114 1.91138 A19 1.94436 -0.00250 -0.00227 0.00980 0.00908 1.95344 A20 1.83711 0.00103 -0.00056 0.05268 0.05226 1.88937 A21 2.13705 -0.00021 -0.00665 -0.00263 -0.01181 2.12524 A22 2.12871 0.00014 0.00359 0.00365 0.00841 2.13713 A23 2.01741 0.00007 0.00282 -0.00096 0.00308 2.02049 A24 3.91379 -0.00090 0.00397 -0.03381 -0.03105 3.88273 A25 4.16433 -0.00048 0.00078 0.04339 0.04479 4.20912 D1 -0.13947 -0.00073 -0.02348 -0.06301 -0.08706 -0.22653 D2 2.98271 -0.00020 -0.02124 -0.05630 -0.07846 2.90424 D3 2.96214 0.00069 -0.01050 -0.03311 -0.04344 2.91870 D4 -0.19887 0.00122 -0.00826 -0.02640 -0.03484 -0.23371 D5 -0.04047 0.00085 0.00824 0.00512 0.01406 -0.02641 D6 3.09627 0.00201 0.02368 0.02230 0.04729 -3.13963 D7 -3.13999 -0.00067 -0.00542 -0.02613 -0.03186 3.11133 D8 -0.00325 0.00049 0.01002 -0.00895 0.00136 -0.00189 D9 -0.02777 0.00023 -0.00941 0.01448 0.00395 -0.02383 D10 3.11952 0.00085 0.00205 0.02324 0.02468 -3.13899 D11 3.13426 -0.00034 -0.01176 0.00745 -0.00508 3.12918 D12 -0.00163 0.00028 -0.00030 0.01621 0.01565 0.01402 D13 0.33881 0.00022 0.05171 0.07329 0.12466 0.46346 D14 -1.80192 0.00141 0.04525 0.18567 0.23079 -1.57113 D15 2.50953 -0.00055 0.03429 0.09985 0.13508 2.64461 D16 -2.80816 -0.00036 0.04102 0.06505 0.10526 -2.70290 D17 1.33430 0.00083 0.03456 0.17743 0.21138 1.54568 D18 -0.63744 -0.00113 0.02360 0.09161 0.11567 -0.52176 D19 -0.47264 -0.00071 -0.06298 -0.11842 -0.18132 -0.65396 D20 -2.63561 0.00023 -0.05761 -0.12217 -0.17999 -2.81560 D21 1.64622 -0.00022 -0.06375 -0.16180 -0.22611 1.42011 D22 1.64405 -0.00073 -0.05973 -0.21093 -0.26925 1.37480 D23 -0.51892 0.00020 -0.05437 -0.21469 -0.26791 -0.78684 D24 -2.52028 -0.00025 -0.06051 -0.25432 -0.31404 -2.83432 D25 -2.65302 0.00005 -0.05572 -0.09647 -0.15105 -2.80407 D26 1.46719 0.00098 -0.05035 -0.10023 -0.14971 1.31748 D27 -0.53416 0.00053 -0.05649 -0.13986 -0.19584 -0.73000 D28 0.34664 0.00039 0.03550 0.09157 0.12889 0.47553 D29 -2.79039 -0.00071 0.02102 0.07540 0.09774 -2.69264 D30 2.47540 0.00161 0.03236 0.08394 0.11715 2.59255 D31 -0.66162 0.00052 0.01787 0.06777 0.08600 -0.57563 Item Value Threshold Converged? Maximum Force 0.006581 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.301287 0.001800 NO RMS Displacement 0.102481 0.001200 NO Predicted change in Energy=-9.360610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.410846 1.071387 -0.134742 2 6 0 -2.964934 1.006958 0.059695 3 6 0 -2.224286 2.128259 0.051760 4 6 0 -2.826376 3.487541 -0.184041 5 6 0 -4.319906 3.521343 0.246383 6 6 0 -5.047333 2.246049 -0.064051 7 1 0 -4.927293 0.133737 -0.331567 8 1 0 -2.530881 0.021704 0.218664 9 1 0 -1.145021 2.111720 0.191523 10 1 0 -2.795466 3.666163 -1.293418 11 1 0 -4.781752 4.385548 -0.243994 12 1 0 -6.123167 2.336406 -0.201104 13 1 0 -4.386450 3.669272 1.351394 14 1 0 -2.224269 4.246701 0.326458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460349 0.000000 3 C 2.435735 1.343852 0.000000 4 C 2.889770 2.496376 1.505244 0.000000 5 C 2.481091 2.862330 2.523922 1.554683 0.000000 6 C 1.337888 2.426324 2.827875 2.547223 1.500631 7 H 1.088414 2.183221 3.381022 3.960254 3.489817 8 H 2.181972 1.088301 2.135283 3.501644 3.930503 9 H 3.443015 2.133063 1.088403 2.204742 3.474182 10 H 3.268768 2.988479 2.121532 1.124091 2.171608 11 H 3.336640 3.848107 3.423953 2.152558 1.095729 12 H 2.129958 3.436552 3.912613 3.492024 2.203649 13 H 2.993026 3.282851 2.956133 2.196455 1.116853 14 H 3.882840 3.334019 2.136177 1.095202 2.219066 6 7 8 9 10 6 C 0.000000 7 H 2.132566 0.000000 8 H 3.370485 2.461321 0.000000 9 H 3.912978 4.300188 2.507889 0.000000 10 H 2.932401 4.236494 3.954552 2.710223 0.000000 11 H 2.163416 4.255203 4.931897 4.311123 2.358843 12 H 1.088286 2.509759 4.294016 4.998657 3.746332 13 H 2.113248 3.952832 4.246289 3.778641 3.086466 14 H 3.482068 4.965462 4.237479 2.396065 1.813089 11 12 13 14 11 H 0.000000 12 H 2.449534 0.000000 13 H 1.792924 2.683835 0.000000 14 H 2.624007 4.373666 2.461492 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 1.389525 -0.453635 -0.096975 2 6 0 1.090411 0.963070 0.093013 3 6 0 -0.178303 1.404353 0.053351 4 6 0 -1.340613 0.486197 -0.214578 5 6 0 -1.016196 -0.970513 0.221068 6 6 0 0.406651 -1.360291 -0.053655 7 1 0 2.430319 -0.722468 -0.267630 8 1 0 1.933783 1.626318 0.275283 9 1 0 -0.431999 2.454049 0.188989 10 1 0 -1.492679 0.474610 -1.328275 11 1 0 -1.726902 -1.630098 -0.289291 12 1 0 0.587917 -2.424871 -0.188483 13 1 0 -1.171588 -1.073975 1.322208 14 1 0 -2.237697 0.881351 0.273849 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1076877 5.0019961 2.6698375 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0442515511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987153 0.006905 -0.000170 -0.159626 Ang= 18.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.323435784013E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0016 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 -0.000425279 -0.005145084 -0.000228550 2 6 0.004677803 0.000708950 0.000603023 3 6 0.002466227 -0.001626815 0.000708974 4 6 -0.009338211 -0.013845559 -0.005926062 5 6 0.011481081 0.000364359 0.003798945 6 6 -0.004957940 0.005098977 -0.002158315 7 1 0.000098925 0.000451090 -0.000041386 8 1 0.000154177 0.000555315 -0.000459195 9 1 -0.000652699 -0.000268095 -0.000236582 10 1 0.002836919 0.002892585 0.005950161 11 1 -0.004983892 0.003175443 0.000049302 12 1 0.000422499 0.000161608 0.000453230 13 1 0.000277014 0.002377355 -0.002733919 14 1 -0.002056623 0.005099871 0.000220375 ------------------------------------------------------------------- Cartesian Forces: Max 0.013845559 RMS 0.004100754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006482917 RMS 0.002055348 Search for a local minimum. Step number 17 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 14 17 16 DE= 7.47D-04 DEPred=-9.36D-04 R=-7.98D-01 Trust test=-7.98D-01 RLast= 8.34D-01 DXMaxT set to 4.84D-01 ITU= -1 0 0 0 -1 1 1 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67637. Iteration 1 RMS(Cart)= 0.06937833 RMS(Int)= 0.00315184 Iteration 2 RMS(Cart)= 0.00329496 RMS(Int)= 0.00030504 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00030494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75966 0.00399 -0.00451 0.00000 -0.00473 2.75493 R2 2.52824 0.00648 0.01245 0.00000 0.01236 2.54060 R3 2.05680 -0.00043 -0.00167 0.00000 -0.00167 2.05513 R4 2.53951 -0.00217 -0.00029 0.00000 -0.00041 2.53910 R5 2.05659 -0.00051 -0.00166 0.00000 -0.00166 2.05493 R6 2.84450 0.00101 -0.00567 0.00000 -0.00558 2.83892 R7 2.05678 -0.00067 -0.00452 0.00000 -0.00452 2.05226 R8 2.93792 -0.00561 -0.00769 0.00000 -0.00750 2.93042 R9 2.12422 -0.00533 -0.01270 0.00000 -0.01270 2.11153 R10 2.06963 0.00251 0.01114 0.00000 0.01114 2.08077 R11 2.83578 0.00092 -0.00333 0.00000 -0.00321 2.83257 R12 2.07063 0.00458 0.02290 0.00000 0.02290 2.09352 R13 2.11055 -0.00241 -0.01180 0.00000 -0.01180 2.09875 R14 2.05656 -0.00046 -0.00211 0.00000 -0.00211 2.05446 A1 2.09756 -0.00008 0.00881 0.00000 0.00924 2.10680 A2 2.04415 0.00018 -0.00218 0.00000 -0.00231 2.04184 A3 2.14147 -0.00010 -0.00711 0.00000 -0.00723 2.13424 A4 2.10376 -0.00085 0.00546 0.00000 0.00573 2.10950 A5 2.04236 0.00077 -0.00149 0.00000 -0.00162 2.04074 A6 2.13701 0.00008 -0.00405 0.00000 -0.00419 2.13282 A7 2.13407 -0.00146 -0.00485 0.00000 -0.00426 2.12981 A8 2.13302 0.00047 -0.00106 0.00000 -0.00134 2.13169 A9 2.01582 0.00099 0.00609 0.00000 0.00582 2.02163 A10 1.93963 0.00465 0.04177 0.00000 0.04293 1.98256 A11 1.86199 -0.00082 0.00943 0.00000 0.01019 1.87218 A12 1.91031 0.00152 0.01298 0.00000 0.01237 1.92268 A13 1.87150 0.00136 0.03289 0.00000 0.03338 1.90489 A14 1.96495 -0.00537 -0.03636 0.00000 -0.03662 1.92833 A15 1.91214 -0.00121 -0.06480 0.00000 -0.06481 1.84734 A16 1.97135 -0.00151 0.00671 0.00000 0.00756 1.97891 A17 1.87356 0.00355 0.00583 0.00000 0.00577 1.87933 A18 1.91138 0.00007 0.01430 0.00000 0.01388 1.92527 A19 1.95344 -0.00197 -0.00614 0.00000 -0.00653 1.94690 A20 1.88937 -0.00220 -0.03535 0.00000 -0.03528 1.85409 A21 2.12524 -0.00092 0.00799 0.00000 0.00874 2.13399 A22 2.13713 0.00072 -0.00569 0.00000 -0.00602 2.13111 A23 2.02049 0.00020 -0.00209 0.00000 -0.00242 2.01808 A24 3.88273 -0.00144 0.02100 0.00000 0.02145 3.90418 A25 4.20912 -0.00154 -0.03029 0.00000 -0.03042 4.17869 D1 -0.22653 0.00052 0.05889 0.00000 0.05898 -0.16755 D2 2.90424 0.00027 0.05307 0.00000 0.05327 2.95752 D3 2.91870 0.00047 0.02938 0.00000 0.02932 2.94802 D4 -0.23371 0.00022 0.02356 0.00000 0.02361 -0.21009 D5 -0.02641 0.00041 -0.00951 0.00000 -0.00968 -0.03609 D6 -3.13963 0.00035 -0.03198 0.00000 -0.03225 3.11130 D7 3.11133 0.00046 0.02155 0.00000 0.02159 3.13293 D8 -0.00189 0.00040 -0.00092 0.00000 -0.00098 -0.00287 D9 -0.02383 -0.00039 -0.00267 0.00000 -0.00239 -0.02622 D10 -3.13899 -0.00038 -0.01669 0.00000 -0.01651 3.12769 D11 3.12918 -0.00013 0.00344 0.00000 0.00360 3.13278 D12 0.01402 -0.00012 -0.01059 0.00000 -0.01051 0.00351 D13 0.46346 0.00177 -0.08432 0.00000 -0.08416 0.37930 D14 -1.57113 -0.00183 -0.15610 0.00000 -0.15608 -1.72722 D15 2.64461 -0.00075 -0.09136 0.00000 -0.09146 2.55315 D16 -2.70290 0.00175 -0.07119 0.00000 -0.07097 -2.77388 D17 1.54568 -0.00185 -0.14297 0.00000 -0.14289 1.40279 D18 -0.52176 -0.00077 -0.07824 0.00000 -0.07827 -0.60003 D19 -0.65396 -0.00112 0.12264 0.00000 0.12264 -0.53133 D20 -2.81560 -0.00018 0.12174 0.00000 0.12173 -2.69387 D21 1.42011 0.00042 0.15294 0.00000 0.15306 1.57317 D22 1.37480 0.00118 0.18211 0.00000 0.18189 1.55668 D23 -0.78684 0.00213 0.18121 0.00000 0.18098 -0.60586 D24 -2.83432 0.00272 0.21241 0.00000 0.21231 -2.62201 D25 -2.80407 -0.00266 0.10217 0.00000 0.10195 -2.70212 D26 1.31748 -0.00172 0.10126 0.00000 0.10104 1.41852 D27 -0.73000 -0.00112 0.13246 0.00000 0.13237 -0.59763 D28 0.47553 -0.00105 -0.08718 0.00000 -0.08755 0.38798 D29 -2.69264 -0.00099 -0.06611 0.00000 -0.06641 -2.75906 D30 2.59255 0.00104 -0.07923 0.00000 -0.07934 2.51320 D31 -0.57563 0.00110 -0.05817 0.00000 -0.05821 -0.63384 Item Value Threshold Converged? Maximum Force 0.006483 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.207196 0.001800 NO RMS Displacement 0.069621 0.001200 NO Predicted change in Energy=-2.521006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.410386 1.057140 -0.094294 2 6 0 -2.959265 0.990801 0.028861 3 6 0 -2.214761 2.109264 0.018658 4 6 0 -2.825332 3.471274 -0.151682 5 6 0 -4.330309 3.527396 0.217916 6 6 0 -5.051854 2.236814 -0.028186 7 1 0 -4.934584 0.119694 -0.264980 8 1 0 -2.519477 0.002954 0.143915 9 1 0 -1.133926 2.084739 0.121658 10 1 0 -2.700449 3.758974 -1.224135 11 1 0 -4.785286 4.362682 -0.350076 12 1 0 -6.129883 2.315619 -0.144740 13 1 0 -4.454216 3.778916 1.292549 14 1 0 -2.258253 4.216520 0.427496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457848 0.000000 3 C 2.437312 1.343633 0.000000 4 C 2.888552 2.490639 1.502293 0.000000 5 C 2.491196 2.889606 2.554672 1.550712 0.000000 6 C 1.344427 2.436131 2.840345 2.548832 1.498932 7 H 1.087530 2.178774 3.381756 3.961675 3.494391 8 H 2.177978 1.087425 2.131920 3.494306 3.963115 9 H 3.440608 2.130064 1.086009 2.204098 3.508189 10 H 3.391214 3.049552 2.121785 1.117373 2.188512 11 H 3.336553 3.853249 3.438235 2.162264 1.107845 12 H 2.131428 3.440654 3.923960 3.500806 2.199634 13 H 3.055048 3.406666 3.070130 2.198571 1.110609 14 H 3.858189 3.324995 2.146991 1.101098 2.193680 6 7 8 9 10 6 C 0.000000 7 H 2.133546 0.000000 8 H 3.381225 2.452257 0.000000 9 H 3.923741 4.296032 2.500815 0.000000 10 H 3.045714 4.376722 4.001500 2.658612 0.000000 11 H 2.166561 4.246467 4.938132 4.329433 2.339869 12 H 1.087171 2.503055 4.297298 5.008379 3.874195 13 H 2.116504 4.005815 4.395505 3.907115 3.067539 14 H 3.454141 4.942292 4.231169 2.429432 1.769963 11 12 13 14 11 H 0.000000 12 H 2.457757 0.000000 13 H 1.774432 2.648565 0.000000 14 H 2.647995 4.350907 2.400431 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 1.259909 -0.748514 -0.071478 2 6 0 1.285711 0.701899 0.073286 3 6 0 0.149106 1.417878 0.044084 4 6 0 -1.191909 0.775489 -0.170160 5 6 0 -1.218816 -0.735592 0.177143 6 6 0 0.095809 -1.420569 -0.045035 7 1 0 2.214612 -1.246266 -0.224791 8 1 0 2.258628 1.164887 0.220144 9 1 0 0.143164 2.497393 0.162523 10 1 0 -1.454990 0.908465 -1.247948 11 1 0 -2.027209 -1.203374 -0.418677 12 1 0 0.047784 -2.498459 -0.178403 13 1 0 -1.494678 -0.881293 1.243034 14 1 0 -1.966171 1.315096 0.397079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0776808 4.9977575 2.6374710 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8455305282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998830 0.002081 -0.000263 -0.048321 Ang= 5.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993726 -0.004825 -0.000095 0.111741 Ang= -12.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.313923757532E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0016 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 -0.004837010 0.002741471 -0.002234309 2 6 0.004824481 0.000739410 0.002135183 3 6 -0.001892536 -0.000877547 0.001948261 4 6 -0.003770816 -0.003525578 -0.003217022 5 6 0.007402150 0.001271714 -0.001211514 6 6 -0.000082565 -0.001938634 -0.003103341 7 1 -0.000368473 0.000003614 0.000718755 8 1 0.000385583 -0.000199402 -0.000499075 9 1 0.000506522 0.000304072 -0.000725540 10 1 -0.000691397 0.000037032 0.002235250 11 1 -0.002174346 -0.001286856 0.000665359 12 1 -0.000211355 -0.000020043 0.001158651 13 1 0.001345063 0.000830564 0.000220036 14 1 -0.000435300 0.001920180 0.001909306 ------------------------------------------------------------------- Cartesian Forces: Max 0.007402150 RMS 0.002216972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005434761 RMS 0.001207699 Search for a local minimum. Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 15 17 16 18 ITU= 0 -1 0 0 0 -1 1 1 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00604 0.00904 0.01310 0.01817 Eigenvalues --- 0.02162 0.02380 0.02564 0.03138 0.03842 Eigenvalues --- 0.05867 0.06760 0.07699 0.08763 0.10486 Eigenvalues --- 0.10857 0.11023 0.11618 0.11828 0.13680 Eigenvalues --- 0.14925 0.17393 0.18818 0.25416 0.26026 Eigenvalues --- 0.27062 0.27644 0.28882 0.32809 0.41118 Eigenvalues --- 0.51431 0.55304 0.57229 0.65883 0.71923 Eigenvalues --- 0.77994 RFO step: Lambda=-7.61694774D-04 EMin= 5.65341001D-04 Quartic linear search produced a step of -0.00132. Iteration 1 RMS(Cart)= 0.03024227 RMS(Int)= 0.00060703 Iteration 2 RMS(Cart)= 0.00069109 RMS(Int)= 0.00009472 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75493 0.00432 0.00000 0.00237 0.00245 2.75739 R2 2.54060 -0.00245 0.00001 -0.01457 -0.01456 2.52604 R3 2.05513 0.00006 0.00000 0.00053 0.00053 2.05566 R4 2.53910 -0.00151 0.00000 -0.00867 -0.00858 2.53052 R5 2.05493 0.00028 0.00000 -0.00135 -0.00135 2.05358 R6 2.83892 -0.00051 0.00000 -0.01902 -0.01902 2.81990 R7 2.05226 0.00043 0.00000 0.00116 0.00116 2.05342 R8 2.93042 -0.00543 -0.00001 -0.01901 -0.01911 2.91132 R9 2.11153 -0.00221 -0.00001 -0.04200 -0.04201 2.06952 R10 2.08077 0.00208 0.00001 0.02148 0.02149 2.10226 R11 2.83257 0.00069 0.00000 -0.00460 -0.00468 2.82789 R12 2.09352 -0.00042 0.00001 0.00273 0.00274 2.09626 R13 2.09875 0.00025 -0.00001 -0.00856 -0.00857 2.09018 R14 2.05446 0.00008 0.00000 -0.00102 -0.00102 2.05343 A1 2.10680 -0.00043 0.00000 0.00599 0.00589 2.11269 A2 2.04184 0.00055 0.00000 -0.00136 -0.00140 2.04044 A3 2.13424 -0.00010 0.00000 -0.00416 -0.00420 2.13004 A4 2.10950 -0.00092 0.00000 -0.00593 -0.00590 2.10359 A5 2.04074 0.00071 0.00000 0.00295 0.00290 2.04364 A6 2.13282 0.00021 0.00000 0.00319 0.00313 2.13595 A7 2.12981 -0.00010 0.00000 0.00026 0.00007 2.12988 A8 2.13169 0.00043 0.00000 0.00476 0.00463 2.13631 A9 2.02163 -0.00033 0.00000 -0.00536 -0.00549 2.01615 A10 1.98256 0.00076 0.00002 0.01662 0.01649 1.99905 A11 1.87218 0.00038 0.00000 0.00189 0.00204 1.87422 A12 1.92268 0.00061 0.00001 -0.00536 -0.00524 1.91743 A13 1.90489 -0.00035 0.00002 -0.03638 -0.03631 1.86857 A14 1.92833 -0.00177 -0.00002 -0.00933 -0.00928 1.91904 A15 1.84734 0.00040 -0.00004 0.03374 0.03356 1.88089 A16 1.97891 0.00089 0.00000 0.00202 0.00179 1.98071 A17 1.87933 0.00193 0.00000 0.04404 0.04418 1.92351 A18 1.92527 -0.00191 0.00001 0.00589 0.00595 1.93122 A19 1.94690 -0.00231 0.00000 -0.03831 -0.03830 1.90861 A20 1.85409 0.00003 -0.00002 -0.03272 -0.03300 1.82109 A21 2.13399 -0.00047 0.00000 0.00105 0.00076 2.13475 A22 2.13111 0.00035 0.00000 0.00141 0.00143 2.13254 A23 2.01808 0.00012 0.00000 -0.00258 -0.00256 2.01552 A24 3.90418 -0.00101 0.00001 0.00791 0.00774 3.91192 A25 4.17869 -0.00083 -0.00002 -0.02644 -0.02638 4.15232 D1 -0.16755 -0.00036 0.00004 0.00226 0.00230 -0.16525 D2 2.95752 -0.00008 0.00003 0.01667 0.01668 2.97419 D3 2.94802 0.00064 0.00002 0.02244 0.02249 2.97052 D4 -0.21009 0.00091 0.00001 0.03684 0.03686 -0.17323 D5 -0.03609 0.00074 -0.00001 0.02007 0.02007 -0.01602 D6 3.11130 0.00154 -0.00002 0.04504 0.04504 -3.12684 D7 3.13293 -0.00031 0.00001 -0.00125 -0.00122 3.13171 D8 -0.00287 0.00048 0.00000 0.02372 0.02375 0.02088 D9 -0.02622 -0.00001 0.00000 0.00281 0.00272 -0.02350 D10 3.12769 0.00043 -0.00001 0.03655 0.03655 -3.11894 D11 3.13278 -0.00030 0.00000 -0.01236 -0.01242 3.12037 D12 0.00351 0.00014 -0.00001 0.02138 0.02141 0.02492 D13 0.37930 0.00069 -0.00005 -0.02400 -0.02414 0.35516 D14 -1.72722 0.00039 -0.00010 0.01004 0.00992 -1.71730 D15 2.55315 -0.00061 -0.00006 -0.02813 -0.02827 2.52488 D16 -2.77388 0.00028 -0.00005 -0.05568 -0.05573 -2.82960 D17 1.40279 -0.00002 -0.00009 -0.02164 -0.02167 1.38112 D18 -0.60003 -0.00102 -0.00005 -0.05981 -0.05985 -0.65989 D19 -0.53133 -0.00087 0.00008 0.04120 0.04134 -0.48998 D20 -2.69387 0.00007 0.00008 0.05656 0.05669 -2.63718 D21 1.57317 -0.00004 0.00010 0.06764 0.06772 1.64089 D22 1.55668 -0.00014 0.00012 0.02890 0.02897 1.58566 D23 -0.60586 0.00080 0.00011 0.04426 0.04432 -0.56154 D24 -2.62201 0.00069 0.00013 0.05534 0.05535 -2.56666 D25 -2.70212 -0.00086 0.00006 0.04314 0.04328 -2.65884 D26 1.41852 0.00008 0.00006 0.05849 0.05862 1.47714 D27 -0.59763 -0.00003 0.00008 0.06957 0.06966 -0.52797 D28 0.38798 0.00001 -0.00005 -0.04378 -0.04371 0.34427 D29 -2.75906 -0.00073 -0.00004 -0.06723 -0.06711 -2.82616 D30 2.51320 0.00146 -0.00005 -0.01335 -0.01356 2.49964 D31 -0.63384 0.00072 -0.00004 -0.03680 -0.03696 -0.67079 Item Value Threshold Converged? Maximum Force 0.005435 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.102842 0.001800 NO RMS Displacement 0.030248 0.001200 NO Predicted change in Energy=-4.041514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.405714 1.066383 -0.099212 2 6 0 -2.953703 0.990637 0.023413 3 6 0 -2.211860 2.105461 0.021502 4 6 0 -2.818829 3.459811 -0.133651 5 6 0 -4.321181 3.529686 0.200281 6 6 0 -5.043411 2.239001 -0.027532 7 1 0 -4.936073 0.129646 -0.255971 8 1 0 -2.515889 0.000403 0.116624 9 1 0 -1.127638 2.083504 0.090250 10 1 0 -2.709404 3.749024 -1.184231 11 1 0 -4.808059 4.332625 -0.390290 12 1 0 -6.124726 2.315377 -0.102952 13 1 0 -4.473085 3.833337 1.252953 14 1 0 -2.258411 4.197894 0.481777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459147 0.000000 3 C 2.430484 1.339092 0.000000 4 C 2.871914 2.477838 1.492229 0.000000 5 C 2.482881 2.889298 2.551394 1.540602 0.000000 6 C 1.336722 2.434725 2.835122 2.539765 1.496456 7 H 1.087811 2.179255 3.376711 3.948125 3.485187 8 H 2.180445 1.086708 2.129026 3.481654 3.965087 9 H 3.437472 2.129164 1.086621 2.191913 3.507459 10 H 3.354295 3.021057 2.098247 1.095143 2.136074 11 H 3.303777 3.844303 3.445298 2.187397 1.109295 12 H 2.124853 3.438937 3.920469 3.498518 2.195284 13 H 3.080409 3.449816 3.100833 2.190606 1.106073 14 H 3.841200 3.313612 2.142964 1.112468 2.186495 6 7 8 9 10 6 C 0.000000 7 H 2.124402 0.000000 8 H 3.379418 2.452106 0.000000 9 H 3.920629 4.294370 2.503447 0.000000 10 H 3.010932 4.349670 3.972636 2.626832 0.000000 11 H 2.137813 4.207073 4.927388 4.339927 2.318467 12 H 1.086630 2.492735 4.293137 5.006195 3.858619 13 H 2.122928 4.025983 4.451207 3.950419 3.009576 14 H 3.442801 4.925930 4.221204 2.429524 1.783385 11 12 13 14 11 H 0.000000 12 H 2.425998 0.000000 13 H 1.749784 2.621183 0.000000 14 H 2.698029 4.339835 2.373266 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 1.105906 -0.949658 -0.068509 2 6 0 1.386118 0.475418 0.072024 3 6 0 0.390401 1.370377 0.044374 4 6 0 -1.031687 0.966204 -0.158254 5 6 0 -1.327731 -0.512418 0.157168 6 6 0 -0.148011 -1.411896 -0.039251 7 1 0 1.960948 -1.608648 -0.202554 8 1 0 2.425656 0.765148 0.199893 9 1 0 0.566131 2.439624 0.125459 10 1 0 -1.268868 1.122857 -1.215866 11 1 0 -2.173415 -0.874583 -0.462663 12 1 0 -0.376935 -2.470372 -0.128620 13 1 0 -1.683119 -0.625559 1.198464 14 1 0 -1.700370 1.623370 0.440563 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1066564 5.0351438 2.6474300 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0937141887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996319 0.000325 0.001606 0.085713 Ang= 9.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.317926503187E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0016 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 -0.001148051 -0.007196199 -0.000829726 2 6 0.001590596 -0.003950412 0.000445375 3 6 0.004281317 -0.002410375 0.001228095 4 6 -0.003722273 0.005139052 0.005188858 5 6 -0.001895299 0.002297713 0.001261099 6 6 -0.004635544 0.003010611 0.000447985 7 1 -0.000074791 -0.000628100 0.000225749 8 1 0.000207365 -0.000608291 -0.000089140 9 1 0.000764808 -0.000221063 0.000723567 10 1 0.004392283 0.004714297 -0.008611936 11 1 0.001918106 0.000537638 -0.001065198 12 1 -0.000902894 0.000150095 -0.000257497 13 1 0.001190726 -0.000182844 0.003303321 14 1 -0.001966347 -0.000652122 -0.001970551 ------------------------------------------------------------------- Cartesian Forces: Max 0.008611936 RMS 0.002888542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009945365 RMS 0.002325990 Search for a local minimum. Step number 19 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 15 17 16 19 18 DE= 4.00D-04 DEPred=-4.04D-04 R=-9.90D-01 Trust test=-9.90D-01 RLast= 2.47D-01 DXMaxT set to 2.42D-01 ITU= -1 0 -1 0 0 0 -1 1 1 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67023. Iteration 1 RMS(Cart)= 0.02023666 RMS(Int)= 0.00027037 Iteration 2 RMS(Cart)= 0.00031102 RMS(Int)= 0.00002081 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75739 0.00415 -0.00164 0.00000 -0.00166 2.75572 R2 2.52604 0.00801 0.00976 0.00000 0.00976 2.53580 R3 2.05566 0.00054 -0.00036 0.00000 -0.00036 2.05531 R4 2.53052 0.00543 0.00575 0.00000 0.00573 2.53625 R5 2.05358 0.00063 0.00091 0.00000 0.00091 2.05449 R6 2.81990 0.00819 0.01275 0.00000 0.01275 2.83265 R7 2.05342 0.00081 -0.00078 0.00000 -0.00078 2.05264 R8 2.91132 0.00186 0.01281 0.00000 0.01282 2.92414 R9 2.06952 0.00995 0.02816 0.00000 0.02816 2.09767 R10 2.10226 -0.00251 -0.01440 0.00000 -0.01440 2.08786 R11 2.82789 0.00503 0.00314 0.00000 0.00315 2.83105 R12 2.09626 0.00011 -0.00184 0.00000 -0.00184 2.09443 R13 2.09018 0.00293 0.00574 0.00000 0.00574 2.09592 R14 2.05343 0.00093 0.00068 0.00000 0.00068 2.05412 A1 2.11269 -0.00140 -0.00395 0.00000 -0.00392 2.10877 A2 2.04044 0.00044 0.00094 0.00000 0.00095 2.04139 A3 2.13004 0.00096 0.00281 0.00000 0.00282 2.13286 A4 2.10359 -0.00004 0.00396 0.00000 0.00395 2.10755 A5 2.04364 -0.00004 -0.00194 0.00000 -0.00193 2.04171 A6 2.13595 0.00009 -0.00210 0.00000 -0.00208 2.13386 A7 2.12988 0.00108 -0.00005 0.00000 -0.00001 2.12987 A8 2.13631 -0.00076 -0.00310 0.00000 -0.00307 2.13324 A9 2.01615 -0.00030 0.00368 0.00000 0.00371 2.01985 A10 1.99905 -0.00181 -0.01105 0.00000 -0.01102 1.98803 A11 1.87422 0.00040 -0.00137 0.00000 -0.00140 1.87282 A12 1.91743 0.00097 0.00352 0.00000 0.00349 1.92092 A13 1.86857 0.00293 0.02434 0.00000 0.02433 1.89290 A14 1.91904 -0.00075 0.00622 0.00000 0.00621 1.92525 A15 1.88089 -0.00169 -0.02249 0.00000 -0.02246 1.85843 A16 1.98071 0.00170 -0.00120 0.00000 -0.00115 1.97956 A17 1.92351 -0.00242 -0.02961 0.00000 -0.02964 1.89387 A18 1.93122 -0.00206 -0.00399 0.00000 -0.00400 1.92722 A19 1.90861 0.00081 0.02567 0.00000 0.02566 1.93427 A20 1.82109 0.00189 0.02212 0.00000 0.02217 1.84326 A21 2.13475 0.00012 -0.00051 0.00000 -0.00045 2.13430 A22 2.13254 0.00000 -0.00096 0.00000 -0.00096 2.13158 A23 2.01552 -0.00012 0.00171 0.00000 0.00171 2.01723 A24 3.91192 -0.00036 -0.00519 0.00000 -0.00515 3.90677 A25 4.15232 0.00013 0.01768 0.00000 0.01766 4.16998 D1 -0.16525 0.00017 -0.00154 0.00000 -0.00155 -0.16679 D2 2.97419 -0.00035 -0.01118 0.00000 -0.01117 2.96302 D3 2.97052 0.00046 -0.01508 0.00000 -0.01508 2.95543 D4 -0.17323 -0.00006 -0.02471 0.00000 -0.02471 -0.19794 D5 -0.01602 0.00030 -0.01345 0.00000 -0.01346 -0.02947 D6 -3.12684 0.00016 -0.03019 0.00000 -0.03019 3.12615 D7 3.13171 0.00000 0.00082 0.00000 0.00081 3.13252 D8 0.02088 -0.00014 -0.01592 0.00000 -0.01592 0.00496 D9 -0.02350 -0.00064 -0.00183 0.00000 -0.00181 -0.02530 D10 -3.11894 -0.00107 -0.02450 0.00000 -0.02450 3.13974 D11 3.12037 -0.00010 0.00832 0.00000 0.00834 3.12870 D12 0.02492 -0.00053 -0.01435 0.00000 -0.01436 0.01056 D13 0.35516 0.00092 0.01618 0.00000 0.01620 0.37136 D14 -1.71730 -0.00193 -0.00665 0.00000 -0.00664 -1.72394 D15 2.52488 -0.00065 0.01895 0.00000 0.01897 2.54384 D16 -2.82960 0.00132 0.03735 0.00000 0.03735 -2.79225 D17 1.38112 -0.00153 0.01452 0.00000 0.01451 1.39563 D18 -0.65989 -0.00026 0.04012 0.00000 0.04012 -0.61977 D19 -0.48998 -0.00073 -0.02771 0.00000 -0.02773 -0.51771 D20 -2.63718 -0.00118 -0.03799 0.00000 -0.03800 -2.67519 D21 1.64089 -0.00087 -0.04539 0.00000 -0.04539 1.59550 D22 1.58566 0.00070 -0.01942 0.00000 -0.01941 1.56625 D23 -0.56154 0.00025 -0.02970 0.00000 -0.02969 -0.59123 D24 -2.56666 0.00056 -0.03710 0.00000 -0.03707 -2.60373 D25 -2.65884 -0.00006 -0.02901 0.00000 -0.02903 -2.68787 D26 1.47714 -0.00051 -0.03929 0.00000 -0.03930 1.43784 D27 -0.52797 -0.00020 -0.04669 0.00000 -0.04669 -0.57466 D28 0.34427 0.00074 0.02930 0.00000 0.02927 0.37354 D29 -2.82616 0.00087 0.04498 0.00000 0.04494 -2.78122 D30 2.49964 -0.00060 0.00909 0.00000 0.00912 2.50877 D31 -0.67079 -0.00047 0.02477 0.00000 0.02479 -0.64600 Item Value Threshold Converged? Maximum Force 0.009945 0.000450 NO RMS Force 0.002326 0.000300 NO Maximum Displacement 0.068733 0.001800 NO RMS Displacement 0.020261 0.001200 NO Predicted change in Energy=-1.311035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.408818 1.060159 -0.095926 2 6 0 -2.957407 0.990713 0.027051 3 6 0 -2.213785 2.107974 0.019574 4 6 0 -2.823117 3.467503 -0.145710 5 6 0 -4.327349 3.528186 0.212081 6 6 0 -5.049064 2.237496 -0.027974 7 1 0 -4.935061 0.122929 -0.262028 8 1 0 -2.518260 0.002028 0.134894 9 1 0 -1.131712 2.084193 0.111258 10 1 0 -2.703390 3.755704 -1.210979 11 1 0 -4.792960 4.352960 -0.363537 12 1 0 -6.128356 2.315425 -0.130974 13 1 0 -4.460629 3.797051 1.279826 14 1 0 -2.258075 4.210469 0.445405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458266 0.000000 3 C 2.435041 1.342125 0.000000 4 C 2.883094 2.486437 1.498974 0.000000 5 C 2.488506 2.889593 2.553667 1.547389 0.000000 6 C 1.341885 2.435678 2.838634 2.545902 1.498125 7 H 1.087622 2.178929 3.380095 3.957273 3.491400 8 H 2.178790 1.087188 2.130965 3.490157 3.963907 9 H 3.439621 2.129777 1.086211 2.200098 3.508188 10 H 3.379022 3.040135 2.113998 1.110042 2.171200 11 H 3.325917 3.850522 3.440767 2.170660 1.108323 12 H 2.129256 3.440167 3.922953 3.500301 2.198204 13 H 3.063651 3.421206 3.080507 2.195951 1.109113 14 H 3.852686 3.321282 2.145642 1.104848 2.191312 6 7 8 9 10 6 C 0.000000 7 H 2.130534 0.000000 8 H 3.380653 2.452160 0.000000 9 H 3.922822 4.295504 2.501696 0.000000 10 H 3.034245 4.367828 3.991958 2.648100 0.000000 11 H 2.157169 4.233635 4.934907 4.333298 2.332633 12 H 1.086993 2.499634 4.295961 5.007853 3.869264 13 H 2.118681 4.012677 4.414280 3.921877 3.048558 14 H 3.450555 4.937074 4.227894 2.429279 1.774465 11 12 13 14 11 H 0.000000 12 H 2.447227 0.000000 13 H 1.766386 2.639486 0.000000 14 H 2.664645 4.347698 2.391321 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 1.216645 -0.812350 -0.070476 2 6 0 1.320190 0.635153 0.072896 3 6 0 0.223196 1.407861 0.044175 4 6 0 -1.146523 0.836437 -0.166228 5 6 0 -1.256064 -0.669889 0.170513 6 6 0 0.021693 -1.422265 -0.043132 7 1 0 2.144200 -1.360956 -0.217432 8 1 0 2.316526 1.046883 0.213505 9 1 0 0.272419 2.487754 0.150293 10 1 0 -1.401757 0.976513 -1.237408 11 1 0 -2.076269 -1.106733 -0.433483 12 1 0 -0.081251 -2.497822 -0.162015 13 1 0 -1.557913 -0.808928 1.228666 14 1 0 -1.890782 1.413608 0.411387 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0855892 5.0114620 2.6406257 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9259217350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.000072 0.000545 0.026028 Ang= 2.98 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998213 -0.000249 -0.001061 -0.059752 Ang= -6.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.312665368196E-01 A.U. after 8 cycles NFock= 7 Conv=0.64D-08 -V/T= 1.0016 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 -0.003648085 -0.000485145 -0.001758095 2 6 0.003765856 -0.000793579 0.001585356 3 6 0.000133097 -0.001349280 0.001715900 4 6 -0.003802716 -0.000634521 -0.000536986 5 6 0.004399728 0.001643653 -0.000397501 6 6 -0.001557903 -0.000339885 -0.001960969 7 1 -0.000270263 -0.000201846 0.000557228 8 1 0.000326429 -0.000332110 -0.000362807 9 1 0.000579085 0.000135760 -0.000248208 10 1 0.000965955 0.001531394 -0.001257529 11 1 -0.000803794 -0.000717379 0.000120634 12 1 -0.000425275 0.000040455 0.000688398 13 1 0.001305247 0.000457347 0.001216004 14 1 -0.000967362 0.001045137 0.000638575 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399728 RMS 0.001513477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004264192 RMS 0.000968728 Search for a local minimum. Step number 20 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 12 14 15 16 19 18 20 ITU= 0 -1 0 -1 0 0 0 -1 1 1 0 0 1 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00610 0.00905 0.01542 0.01874 Eigenvalues --- 0.02345 0.02532 0.03019 0.03204 0.03893 Eigenvalues --- 0.05943 0.07596 0.07723 0.08722 0.10492 Eigenvalues --- 0.10854 0.11030 0.11606 0.11880 0.14216 Eigenvalues --- 0.16203 0.17709 0.23792 0.25213 0.26027 Eigenvalues --- 0.26494 0.27595 0.27795 0.32925 0.42480 Eigenvalues --- 0.47840 0.56220 0.57568 0.63996 0.70148 Eigenvalues --- 0.81736 RFO step: Lambda=-4.72954641D-04 EMin= 1.22500513D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.02935189 RMS(Int)= 0.00059844 Iteration 2 RMS(Cart)= 0.00070865 RMS(Int)= 0.00017107 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00017107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75572 0.00426 0.00000 0.01641 0.01656 2.77228 R2 2.53580 0.00094 0.00000 -0.00346 -0.00338 2.53241 R3 2.05531 0.00022 0.00000 -0.00002 -0.00002 2.05529 R4 2.53625 0.00076 0.00000 -0.00049 -0.00041 2.53584 R5 2.05449 0.00040 0.00000 0.00007 0.00007 2.05456 R6 2.83265 0.00230 0.00000 0.00302 0.00296 2.83561 R7 2.05264 0.00055 0.00000 0.00409 0.00409 2.05673 R8 2.92414 -0.00312 0.00000 -0.01014 -0.01029 2.91385 R9 2.09767 0.00171 0.00000 0.00434 0.00434 2.10201 R10 2.08786 0.00055 0.00000 0.01082 0.01082 2.09868 R11 2.83105 0.00210 0.00000 0.00807 0.00801 2.83906 R12 2.09443 -0.00026 0.00000 -0.00627 -0.00627 2.08815 R13 2.09592 0.00112 0.00000 0.00672 0.00672 2.10264 R14 2.05412 0.00036 0.00000 0.00049 0.00049 2.05461 A1 2.10877 -0.00076 0.00000 -0.00441 -0.00466 2.10411 A2 2.04139 0.00052 0.00000 -0.00012 -0.00014 2.04125 A3 2.13286 0.00026 0.00000 0.00497 0.00495 2.13781 A4 2.10755 -0.00063 0.00000 -0.00584 -0.00597 2.10157 A5 2.04171 0.00046 0.00000 0.00152 0.00155 2.04326 A6 2.13386 0.00017 0.00000 0.00445 0.00448 2.13835 A7 2.12987 0.00028 0.00000 0.00182 0.00149 2.13136 A8 2.13324 0.00004 0.00000 0.00050 0.00064 2.13388 A9 2.01985 -0.00032 0.00000 -0.00253 -0.00239 2.01746 A10 1.98803 -0.00007 0.00000 -0.01544 -0.01621 1.97182 A11 1.87282 0.00040 0.00000 0.02055 0.02075 1.89357 A12 1.92092 0.00073 0.00000 -0.00421 -0.00438 1.91654 A13 1.89290 0.00071 0.00000 0.02197 0.02211 1.91501 A14 1.92525 -0.00144 0.00000 -0.01412 -0.01407 1.91118 A15 1.85843 -0.00029 0.00000 -0.00668 -0.00663 1.85181 A16 1.97956 0.00117 0.00000 -0.00217 -0.00277 1.97678 A17 1.89387 0.00050 0.00000 0.01294 0.01306 1.90693 A18 1.92722 -0.00196 0.00000 -0.01183 -0.01154 1.91567 A19 1.93427 -0.00129 0.00000 0.00226 0.00240 1.93667 A20 1.84326 0.00064 0.00000 -0.00793 -0.00799 1.83528 A21 2.13430 -0.00028 0.00000 -0.00746 -0.00788 2.12642 A22 2.13158 0.00023 0.00000 0.00593 0.00603 2.13761 A23 2.01723 0.00004 0.00000 0.00128 0.00139 2.01862 A24 3.90677 -0.00079 0.00000 -0.01400 -0.01432 3.89245 A25 4.16998 -0.00051 0.00000 0.00243 0.00243 4.17240 D1 -0.16679 -0.00018 0.00000 -0.02826 -0.02813 -0.19493 D2 2.96302 -0.00017 0.00000 -0.01570 -0.01570 2.94733 D3 2.95543 0.00058 0.00000 -0.00317 -0.00305 2.95238 D4 -0.19794 0.00059 0.00000 0.00939 0.00939 -0.18855 D5 -0.02947 0.00060 0.00000 -0.00124 -0.00109 -0.03056 D6 3.12615 0.00109 0.00000 0.02145 0.02156 -3.13548 D7 3.13252 -0.00021 0.00000 -0.02761 -0.02753 3.10499 D8 0.00496 0.00028 0.00000 -0.00492 -0.00489 0.00007 D9 -0.02530 -0.00022 0.00000 0.00272 0.00264 -0.02266 D10 3.13974 -0.00006 0.00000 0.01412 0.01399 -3.12946 D11 3.12870 -0.00023 0.00000 -0.01049 -0.01047 3.11823 D12 0.01056 -0.00008 0.00000 0.00091 0.00088 0.01144 D13 0.37136 0.00076 0.00000 0.04645 0.04623 0.41759 D14 -1.72394 -0.00037 0.00000 0.01415 0.01412 -1.70982 D15 2.54384 -0.00063 0.00000 0.01289 0.01279 2.55663 D16 -2.79225 0.00061 0.00000 0.03578 0.03562 -2.75664 D17 1.39563 -0.00051 0.00000 0.00348 0.00351 1.39914 D18 -0.61977 -0.00077 0.00000 0.00222 0.00218 -0.61759 D19 -0.51771 -0.00082 0.00000 -0.07108 -0.07098 -0.58869 D20 -2.67519 -0.00034 0.00000 -0.08210 -0.08195 -2.75713 D21 1.59550 -0.00031 0.00000 -0.07351 -0.07341 1.52209 D22 1.56625 0.00013 0.00000 -0.03957 -0.03963 1.52662 D23 -0.59123 0.00062 0.00000 -0.05059 -0.05059 -0.64182 D24 -2.60373 0.00065 0.00000 -0.04200 -0.04206 -2.64579 D25 -2.68787 -0.00060 0.00000 -0.04275 -0.04286 -2.73072 D26 1.43784 -0.00012 0.00000 -0.05377 -0.05382 1.38402 D27 -0.57466 -0.00009 0.00000 -0.04518 -0.04528 -0.61994 D28 0.37354 0.00025 0.00000 0.05301 0.05304 0.42658 D29 -2.78122 -0.00020 0.00000 0.03175 0.03188 -2.74934 D30 2.50877 0.00078 0.00000 0.07007 0.06997 2.57874 D31 -0.64600 0.00033 0.00000 0.04881 0.04882 -0.59718 Item Value Threshold Converged? Maximum Force 0.004264 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.116625 0.001800 NO RMS Displacement 0.029523 0.001200 NO Predicted change in Energy=-2.483883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.414500 1.060633 -0.113653 2 6 0 -2.957771 0.991499 0.045514 3 6 0 -2.218967 2.111624 0.031187 4 6 0 -2.829057 3.467146 -0.173684 5 6 0 -4.319401 3.521894 0.218064 6 6 0 -5.051449 2.238072 -0.052132 7 1 0 -4.937903 0.121076 -0.275446 8 1 0 -2.520184 0.004318 0.172201 9 1 0 -1.135736 2.094491 0.135454 10 1 0 -2.711495 3.748982 -1.243283 11 1 0 -4.802029 4.369138 -0.301822 12 1 0 -6.129835 2.324798 -0.160219 13 1 0 -4.415125 3.753257 1.302196 14 1 0 -2.264531 4.225862 0.408582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467029 0.000000 3 C 2.438427 1.341907 0.000000 4 C 2.882454 2.488663 1.500540 0.000000 5 C 2.485334 2.878664 2.536850 1.541944 0.000000 6 C 1.340094 2.438641 2.836527 2.542523 1.502364 7 H 1.087610 2.186682 3.383625 3.956485 3.491656 8 H 2.187680 1.087225 2.133390 3.493739 3.951281 9 H 3.446913 2.131781 1.088373 2.201609 3.489990 10 H 3.376909 3.053745 2.132556 1.112337 2.184598 11 H 3.336434 3.863984 3.446660 2.173161 1.105004 12 H 2.131351 3.447028 3.921347 3.492889 2.203135 13 H 3.042179 3.366072 3.022174 2.185336 1.112670 14 H 3.861835 3.327687 2.148139 1.110573 2.180450 6 7 8 9 10 6 C 0.000000 7 H 2.131768 0.000000 8 H 3.383383 2.461582 0.000000 9 H 3.922832 4.303450 2.507363 0.000000 10 H 3.029369 4.365238 4.007830 2.668571 0.000000 11 H 2.160092 4.250317 4.948046 4.336696 2.375137 12 H 1.087253 2.508061 4.304034 5.008142 3.858287 13 H 2.129530 3.994370 4.349969 3.855799 3.062979 14 H 3.454052 4.946118 4.235878 2.427245 1.776470 11 12 13 14 11 H 0.000000 12 H 2.441812 0.000000 13 H 1.761215 2.668217 0.000000 14 H 2.638958 4.344900 2.376333 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 1.298965 -0.677458 -0.083693 2 6 0 1.240459 0.778710 0.084611 3 6 0 0.062241 1.419943 0.048021 4 6 0 -1.231535 0.698578 -0.191555 5 6 0 -1.168393 -0.793806 0.191060 6 6 0 0.178795 -1.412389 -0.052943 7 1 0 2.283030 -1.118125 -0.226263 8 1 0 2.183756 1.297520 0.236544 9 1 0 -0.015085 2.499951 0.158288 10 1 0 -1.497898 0.799467 -1.266806 11 1 0 -1.959513 -1.342812 -0.350933 12 1 0 0.186473 -2.493444 -0.168624 13 1 0 -1.415427 -0.916563 1.268993 14 1 0 -2.048530 1.192545 0.375796 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0857014 5.0079493 2.6496857 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9153681416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998461 0.001891 -0.000978 -0.055422 Ang= 6.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.311087057092E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0016 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 0.002349087 -0.002763197 0.000760979 2 6 -0.001666856 0.000007306 -0.000554122 3 6 0.001875392 -0.000787614 -0.000708305 4 6 -0.000250531 0.000886937 0.002007157 5 6 0.001051670 0.000619120 0.000221802 6 6 -0.001305404 0.003049687 0.000273622 7 1 0.000208285 0.000208574 -0.000343968 8 1 -0.000168785 0.000195021 0.000027177 9 1 -0.000553755 -0.000011751 0.000069739 10 1 -0.000038603 -0.000411083 0.000627906 11 1 -0.000938464 0.000123161 -0.001198902 12 1 0.000149584 0.000020798 -0.000021819 13 1 0.000447342 -0.000773548 -0.000051051 14 1 -0.001158961 -0.000363411 -0.001110214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049687 RMS 0.001046168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642170 RMS 0.000539010 Search for a local minimum. Step number 21 out of a maximum of 80 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 13 12 14 15 17 16 19 18 20 21 DE= -1.58D-04 DEPred=-2.48D-04 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 4.0708D-01 6.7328D-01 Trust test= 6.35D-01 RLast= 2.24D-01 DXMaxT set to 4.07D-01 ITU= 1 0 -1 0 -1 0 0 0 -1 1 1 0 0 1 0 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00145 0.00645 0.00904 0.01580 0.01873 Eigenvalues --- 0.02370 0.02556 0.03157 0.03748 0.03955 Eigenvalues --- 0.05811 0.07567 0.07735 0.08839 0.10511 Eigenvalues --- 0.10863 0.11020 0.11609 0.11929 0.14598 Eigenvalues --- 0.16158 0.17575 0.23035 0.25519 0.25977 Eigenvalues --- 0.26903 0.27649 0.28537 0.32968 0.42427 Eigenvalues --- 0.45758 0.56540 0.57343 0.61823 0.67973 Eigenvalues --- 0.80244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-3.71634846D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74628 0.25372 Iteration 1 RMS(Cart)= 0.01046900 RMS(Int)= 0.00007419 Iteration 2 RMS(Cart)= 0.00008565 RMS(Int)= 0.00002863 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77228 -0.00128 -0.00420 0.00033 -0.00389 2.76839 R2 2.53241 0.00264 0.00086 0.00403 0.00487 2.53728 R3 2.05529 -0.00023 0.00001 -0.00097 -0.00096 2.05432 R4 2.53584 0.00039 0.00010 0.00050 0.00060 2.53644 R5 2.05456 -0.00024 -0.00002 -0.00005 -0.00006 2.05449 R6 2.83561 0.00098 -0.00075 0.00150 0.00076 2.83637 R7 2.05673 -0.00054 -0.00104 -0.00150 -0.00253 2.05419 R8 2.91385 -0.00089 0.00261 -0.00403 -0.00139 2.91246 R9 2.10201 -0.00071 -0.00110 0.00218 0.00108 2.10309 R10 2.09868 -0.00142 -0.00275 -0.00409 -0.00683 2.09185 R11 2.83906 -0.00079 -0.00203 -0.00043 -0.00246 2.83660 R12 2.08815 0.00107 0.00159 0.00049 0.00208 2.09024 R13 2.10264 -0.00025 -0.00171 0.00137 -0.00033 2.10231 R14 2.05461 -0.00014 -0.00013 -0.00061 -0.00074 2.05387 A1 2.10411 -0.00004 0.00118 -0.00035 0.00086 2.10497 A2 2.04125 -0.00004 0.00003 0.00087 0.00091 2.04217 A3 2.13781 0.00009 -0.00126 -0.00052 -0.00176 2.13605 A4 2.10157 0.00030 0.00152 0.00163 0.00317 2.10474 A5 2.04326 -0.00023 -0.00039 -0.00071 -0.00110 2.04216 A6 2.13835 -0.00008 -0.00114 -0.00093 -0.00206 2.13628 A7 2.13136 -0.00057 -0.00038 -0.00202 -0.00235 2.12901 A8 2.13388 0.00025 -0.00016 0.00189 0.00171 2.13559 A9 2.01746 0.00032 0.00061 0.00008 0.00067 2.01813 A10 1.97182 0.00063 0.00411 0.00242 0.00664 1.97846 A11 1.89357 -0.00052 -0.00527 -0.00360 -0.00889 1.88469 A12 1.91654 0.00049 0.00111 0.00795 0.00910 1.92564 A13 1.91501 -0.00012 -0.00561 0.00115 -0.00447 1.91054 A14 1.91118 -0.00053 0.00357 -0.00408 -0.00057 1.91061 A15 1.85181 0.00002 0.00168 -0.00425 -0.00257 1.84923 A16 1.97678 0.00009 0.00070 0.00249 0.00328 1.98007 A17 1.90693 0.00047 -0.00331 0.00467 0.00133 1.90827 A18 1.91567 -0.00036 0.00293 -0.00039 0.00249 1.91816 A19 1.93667 -0.00068 -0.00061 -0.00617 -0.00678 1.92989 A20 1.83528 0.00050 0.00203 -0.00009 0.00193 1.83721 A21 2.12642 -0.00021 0.00200 -0.00094 0.00110 2.12752 A22 2.13761 0.00014 -0.00153 -0.00007 -0.00160 2.13601 A23 2.01862 0.00008 -0.00035 0.00091 0.00056 2.01918 A24 3.89245 -0.00028 0.00363 0.00210 0.00578 3.89823 A25 4.17240 0.00019 -0.00062 -0.00043 -0.00103 4.17137 D1 -0.19493 0.00027 0.00714 0.00313 0.01024 -0.18469 D2 2.94733 0.00017 0.00398 0.00425 0.00823 2.95556 D3 2.95238 -0.00006 0.00077 0.00298 0.00372 2.95611 D4 -0.18855 -0.00016 -0.00238 0.00410 0.00171 -0.18684 D5 -0.03056 -0.00001 0.00028 0.00253 0.00277 -0.02779 D6 -3.13548 -0.00023 -0.00547 0.00587 0.00039 -3.13510 D7 3.10499 0.00034 0.00699 0.00270 0.00966 3.11464 D8 0.00007 0.00012 0.00124 0.00604 0.00727 0.00734 D9 -0.02266 0.00001 -0.00067 -0.00309 -0.00374 -0.02641 D10 -3.12946 -0.00011 -0.00355 -0.00119 -0.00471 -3.13416 D11 3.11823 0.00011 0.00266 -0.00427 -0.00162 3.11661 D12 0.01144 0.00000 -0.00022 -0.00237 -0.00259 0.00885 D13 0.41759 -0.00014 -0.01173 -0.00113 -0.01283 0.40476 D14 -1.70982 -0.00003 -0.00358 -0.00164 -0.00521 -1.71503 D15 2.55663 -0.00003 -0.00324 0.00113 -0.00206 2.55458 D16 -2.75664 -0.00004 -0.00904 -0.00287 -0.01190 -2.76853 D17 1.39914 0.00007 -0.00089 -0.00339 -0.00428 1.39486 D18 -0.61759 0.00007 -0.00055 -0.00062 -0.00113 -0.61872 D19 -0.58869 0.00023 0.01801 0.00505 0.02307 -0.56562 D20 -2.75713 0.00070 0.02079 0.00777 0.02854 -2.72859 D21 1.52209 0.00004 0.01863 0.00549 0.02410 1.54619 D22 1.52662 -0.00010 0.01005 0.00291 0.01298 1.53960 D23 -0.64182 0.00037 0.01284 0.00563 0.01846 -0.62336 D24 -2.64579 -0.00029 0.01067 0.00335 0.01402 -2.63177 D25 -2.73072 -0.00045 0.01087 -0.00389 0.00703 -2.72369 D26 1.38402 0.00002 0.01365 -0.00117 0.01251 1.39653 D27 -0.61994 -0.00064 0.01149 -0.00345 0.00806 -0.61188 D28 0.42658 -0.00031 -0.01346 -0.00668 -0.02012 0.40646 D29 -2.74934 -0.00010 -0.00809 -0.00982 -0.01793 -2.76727 D30 2.57874 -0.00015 -0.01775 -0.00341 -0.02114 2.55760 D31 -0.59718 0.00006 -0.01239 -0.00655 -0.01895 -0.61612 Item Value Threshold Converged? Maximum Force 0.002642 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.041110 0.001800 NO RMS Displacement 0.010461 0.001200 NO Predicted change in Energy=-4.782083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.413090 1.059764 -0.109265 2 6 0 -2.957282 0.990481 0.038929 3 6 0 -2.215725 2.109224 0.029952 4 6 0 -2.826717 3.466489 -0.163321 5 6 0 -4.319730 3.523948 0.214738 6 6 0 -5.051442 2.239207 -0.044539 7 1 0 -4.937914 0.121782 -0.272173 8 1 0 -2.519389 0.002242 0.155624 9 1 0 -1.133540 2.090766 0.130823 10 1 0 -2.703732 3.749589 -1.232568 11 1 0 -4.801869 4.361345 -0.323576 12 1 0 -6.130405 2.323415 -0.144627 13 1 0 -4.427825 3.768962 1.294520 14 1 0 -2.269320 4.225576 0.418443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464971 0.000000 3 C 2.439090 1.342227 0.000000 4 C 2.883024 2.487684 1.500944 0.000000 5 C 2.487146 2.881949 2.542130 1.541207 0.000000 6 C 1.342672 2.439630 2.839672 2.543567 1.501062 7 H 1.087102 2.185023 3.384009 3.956775 3.491986 8 H 2.185091 1.087191 2.132458 3.492447 3.955646 9 H 3.446165 2.131925 1.087033 2.201359 3.494690 10 H 3.379182 3.048552 2.126713 1.112906 2.181069 11 H 3.331293 3.859616 3.447487 2.174321 1.106107 12 H 2.132424 3.446610 3.924420 3.495901 2.202037 13 H 3.051324 3.385109 3.040928 2.186398 1.112495 14 H 3.859610 3.329138 2.152381 1.106957 2.176686 6 7 8 9 10 6 C 0.000000 7 H 2.132649 0.000000 8 H 3.384578 2.458977 0.000000 9 H 3.924633 4.302623 2.506616 0.000000 10 H 3.033878 4.367484 4.000459 2.660081 0.000000 11 H 2.154906 4.242056 4.943796 4.338046 2.367000 12 H 1.086862 2.507087 4.303188 5.009856 3.867774 13 H 2.126529 4.002079 4.373487 3.875931 3.059256 14 H 3.449670 4.943629 4.238886 2.435187 1.772319 11 12 13 14 11 H 0.000000 12 H 2.439301 0.000000 13 H 1.763253 2.656978 0.000000 14 H 2.642505 4.340881 2.373847 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 1.270592 -0.729739 -0.079936 2 6 0 1.272433 0.726432 0.080380 3 6 0 0.122883 1.418604 0.048686 4 6 0 -1.201158 0.750689 -0.182915 5 6 0 -1.202573 -0.746480 0.182873 6 6 0 0.118968 -1.419372 -0.049364 7 1 0 2.234378 -1.211847 -0.223044 8 1 0 2.237381 1.205976 0.224940 9 1 0 0.091479 2.499696 0.157742 10 1 0 -1.462846 0.870049 -1.258012 11 1 0 -2.004509 -1.260175 -0.379700 12 1 0 0.084545 -2.500116 -0.159263 13 1 0 -1.469244 -0.874055 1.255373 14 1 0 -1.998055 1.269672 0.383624 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0822236 5.0088667 2.6452580 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9042658447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.000639 0.000418 0.020786 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310591801324E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0016 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 -0.000025191 0.000361933 0.000191777 2 6 -0.000322664 -0.000010546 -0.000138126 3 6 0.000409284 -0.000365818 0.000026361 4 6 -0.000772197 0.000156266 -0.000125745 5 6 0.000253866 0.000658341 0.000543958 6 6 0.000232252 -0.000566974 -0.000105116 7 1 0.000025059 -0.000007481 -0.000067174 8 1 -0.000040899 0.000015699 0.000021674 9 1 0.000001919 -0.000032869 0.000046890 10 1 0.000013174 -0.000059601 0.000381475 11 1 -0.000428244 0.000195007 -0.000840167 12 1 -0.000004078 0.000001081 -0.000028339 13 1 0.000672525 -0.000485264 0.000038887 14 1 -0.000014807 0.000140225 0.000053645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840167 RMS 0.000316632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743188 RMS 0.000201786 Search for a local minimum. Step number 22 out of a maximum of 80 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 13 12 14 15 17 16 19 18 20 21 22 DE= -4.95D-05 DEPred=-4.78D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 6.8463D-01 2.2569D-01 Trust test= 1.04D+00 RLast= 7.52D-02 DXMaxT set to 4.07D-01 ITU= 1 1 0 -1 0 -1 0 0 0 -1 1 1 0 0 1 0 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00151 0.00638 0.00904 0.01591 0.01875 Eigenvalues --- 0.02357 0.02566 0.03162 0.03780 0.03972 Eigenvalues --- 0.06082 0.07558 0.07791 0.08901 0.10550 Eigenvalues --- 0.10873 0.10995 0.11463 0.11629 0.14490 Eigenvalues --- 0.16117 0.17406 0.23409 0.25400 0.25941 Eigenvalues --- 0.26903 0.27661 0.28331 0.33139 0.38285 Eigenvalues --- 0.43261 0.55037 0.57873 0.59404 0.71660 Eigenvalues --- 0.81299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-4.53257994D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05029 -0.04382 -0.00648 Iteration 1 RMS(Cart)= 0.00121121 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76839 -0.00022 -0.00009 -0.00011 -0.00020 2.76820 R2 2.53728 -0.00043 0.00022 -0.00049 -0.00026 2.53702 R3 2.05432 0.00000 -0.00005 0.00012 0.00007 2.05440 R4 2.53644 0.00009 0.00003 0.00033 0.00035 2.53680 R5 2.05449 -0.00003 0.00000 -0.00001 -0.00002 2.05448 R6 2.83637 0.00049 0.00006 0.00092 0.00098 2.83736 R7 2.05419 0.00001 -0.00010 -0.00025 -0.00035 2.05384 R8 2.91246 -0.00057 -0.00014 -0.00131 -0.00145 2.91101 R9 2.10309 -0.00038 0.00008 -0.00079 -0.00070 2.10238 R10 2.09185 0.00012 -0.00027 0.00021 -0.00006 2.09178 R11 2.83660 0.00017 -0.00007 0.00034 0.00027 2.83687 R12 2.09024 0.00074 0.00006 0.00008 0.00014 2.09038 R13 2.10231 -0.00013 0.00003 -0.00035 -0.00032 2.10199 R14 2.05387 0.00001 -0.00003 0.00015 0.00012 2.05399 A1 2.10497 0.00004 0.00001 -0.00005 -0.00004 2.10493 A2 2.04217 -0.00005 0.00005 -0.00028 -0.00024 2.04193 A3 2.13605 0.00000 -0.00006 0.00033 0.00028 2.13633 A4 2.10474 0.00006 0.00012 0.00009 0.00021 2.10495 A5 2.04216 -0.00006 -0.00005 -0.00013 -0.00017 2.04199 A6 2.13628 0.00000 -0.00007 0.00003 -0.00004 2.13624 A7 2.12901 -0.00019 -0.00011 -0.00107 -0.00118 2.12783 A8 2.13559 0.00006 0.00009 0.00047 0.00056 2.13615 A9 2.01813 0.00013 0.00002 0.00062 0.00064 2.01877 A10 1.97846 -0.00003 0.00023 0.00047 0.00070 1.97916 A11 1.88469 -0.00002 -0.00031 -0.00041 -0.00072 1.88396 A12 1.92564 0.00009 0.00043 -0.00071 -0.00028 1.92537 A13 1.91054 0.00007 -0.00008 0.00077 0.00069 1.91123 A14 1.91061 -0.00008 -0.00012 -0.00030 -0.00042 1.91019 A15 1.84923 -0.00003 -0.00017 0.00017 0.00000 1.84923 A16 1.98007 0.00007 0.00015 -0.00084 -0.00070 1.97937 A17 1.90827 0.00006 0.00015 -0.00054 -0.00038 1.90788 A18 1.91816 -0.00060 0.00005 -0.00163 -0.00157 1.91659 A19 1.92989 -0.00023 -0.00033 -0.00037 -0.00069 1.92920 A20 1.83721 0.00053 0.00005 0.00324 0.00328 1.84050 A21 2.12752 0.00004 0.00000 0.00030 0.00030 2.12782 A22 2.13601 -0.00002 -0.00004 0.00012 0.00008 2.13609 A23 2.01918 -0.00002 0.00004 -0.00040 -0.00036 2.01882 A24 3.89823 -0.00053 0.00020 -0.00247 -0.00227 3.89596 A25 4.17137 0.00012 -0.00004 0.00119 0.00116 4.17253 D1 -0.18469 0.00004 0.00033 -0.00024 0.00010 -0.18459 D2 2.95556 0.00000 0.00031 -0.00107 -0.00076 2.95480 D3 2.95611 0.00000 0.00017 -0.00161 -0.00144 2.95466 D4 -0.18684 -0.00004 0.00015 -0.00245 -0.00230 -0.18913 D5 -0.02779 0.00002 0.00013 0.00013 0.00027 -0.02752 D6 -3.13510 -0.00001 0.00016 -0.00025 -0.00009 -3.13519 D7 3.11464 0.00006 0.00031 0.00158 0.00189 3.11654 D8 0.00734 0.00003 0.00033 0.00120 0.00153 0.00887 D9 -0.02641 -0.00003 -0.00017 -0.00090 -0.00107 -0.02748 D10 -3.13416 -0.00004 -0.00015 -0.00184 -0.00199 -3.13615 D11 3.11661 0.00001 -0.00015 -0.00002 -0.00017 3.11643 D12 0.00885 0.00000 -0.00012 -0.00096 -0.00109 0.00776 D13 0.40476 0.00003 -0.00035 0.00234 0.00199 0.40675 D14 -1.71503 -0.00002 -0.00017 0.00135 0.00118 -1.71385 D15 2.55458 -0.00003 -0.00002 0.00176 0.00174 2.55632 D16 -2.76853 0.00004 -0.00037 0.00322 0.00285 -2.76568 D17 1.39486 0.00000 -0.00019 0.00223 0.00204 1.39690 D18 -0.61872 -0.00001 -0.00004 0.00264 0.00260 -0.61612 D19 -0.56562 -0.00001 0.00070 -0.00223 -0.00153 -0.56715 D20 -2.72859 0.00020 0.00090 -0.00074 0.00016 -2.72843 D21 1.54619 -0.00013 0.00074 -0.00342 -0.00269 1.54350 D22 1.53960 -0.00001 0.00040 -0.00189 -0.00150 1.53811 D23 -0.62336 0.00021 0.00060 -0.00041 0.00019 -0.62317 D24 -2.63177 -0.00013 0.00043 -0.00309 -0.00266 -2.63443 D25 -2.72369 -0.00005 0.00008 -0.00142 -0.00135 -2.72504 D26 1.39653 0.00017 0.00028 0.00006 0.00034 1.39687 D27 -0.61188 -0.00017 0.00011 -0.00262 -0.00251 -0.61438 D28 0.40646 0.00004 -0.00067 0.00107 0.00040 0.40685 D29 -2.76727 0.00007 -0.00070 0.00144 0.00074 -2.76652 D30 2.55760 -0.00002 -0.00061 -0.00053 -0.00114 2.55646 D31 -0.61612 0.00001 -0.00064 -0.00016 -0.00080 -0.61692 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.005154 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-4.140982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.413089 1.060010 -0.109387 2 6 0 -2.957390 0.990585 0.038790 3 6 0 -2.215437 2.109295 0.030411 4 6 0 -2.827714 3.466431 -0.163736 5 6 0 -4.319683 3.524320 0.215265 6 6 0 -5.051255 2.239370 -0.044202 7 1 0 -4.937606 0.122135 -0.274146 8 1 0 -2.519804 0.002259 0.155816 9 1 0 -1.133601 2.091238 0.133065 10 1 0 -2.704870 3.748078 -1.232995 11 1 0 -4.801951 4.361115 -0.324018 12 1 0 -6.130255 2.323824 -0.144350 13 1 0 -4.425097 3.767928 1.295456 14 1 0 -2.270229 4.226199 0.416990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464868 0.000000 3 C 2.439306 1.342415 0.000000 4 C 2.882226 2.487498 1.501464 0.000000 5 C 2.487357 2.882152 2.542501 1.540442 0.000000 6 C 1.342532 2.439390 2.839780 2.542460 1.501206 7 H 1.087140 2.184809 3.384045 3.955774 3.492308 8 H 2.184880 1.087182 2.132596 3.492479 3.955756 9 H 3.446340 2.132260 1.086846 2.202105 3.494509 10 H 3.377309 3.047126 2.126347 1.112534 2.180630 11 H 3.330851 3.859341 3.447661 2.173422 1.106181 12 H 2.132394 3.446468 3.924584 3.494667 2.201973 13 H 3.050664 3.383343 3.038750 2.184439 1.112326 14 H 3.859232 3.329327 2.152609 1.106923 2.175680 6 7 8 9 10 6 C 0.000000 7 H 2.132715 0.000000 8 H 3.384216 2.458659 0.000000 9 H 3.924459 4.302748 2.507171 0.000000 10 H 3.032318 4.364856 3.999276 2.660851 0.000000 11 H 2.154589 4.241443 4.943487 4.337979 2.366390 12 H 1.086923 2.507328 4.302920 5.009751 3.866123 13 H 2.126793 4.002265 4.371406 3.872517 3.058209 14 H 3.448810 4.943269 4.239358 2.435281 1.771994 11 12 13 14 11 H 0.000000 12 H 2.438693 0.000000 13 H 1.765385 2.658202 0.000000 14 H 2.641384 4.339807 2.371744 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 1.266931 -0.735793 -0.079931 2 6 0 1.275913 0.720271 0.080175 3 6 0 0.129711 1.418354 0.048893 4 6 0 -1.197309 0.755515 -0.183607 5 6 0 -1.206451 -0.740560 0.183322 6 6 0 0.112063 -1.419686 -0.048900 7 1 0 2.228325 -1.222234 -0.224744 8 1 0 2.243235 1.194880 0.225080 9 1 0 0.103069 2.499222 0.159571 10 1 0 -1.456873 0.875903 -1.258718 11 1 0 -2.010174 -1.250566 -0.380203 12 1 0 0.072205 -2.500312 -0.158721 13 1 0 -1.472532 -0.863976 1.256280 14 1 0 -1.992403 1.278473 0.381742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832417 5.0089520 2.6457944 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9103402069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000097 0.000030 0.002396 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310528974718E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0016 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 0.000025617 0.000258559 0.000021182 2 6 -0.000054861 0.000129472 -0.000040773 3 6 -0.000045847 -0.000348306 0.000067087 4 6 -0.000075041 -0.000052476 -0.000105322 5 6 0.000067412 0.000385138 0.000472845 6 6 0.000013436 -0.000403619 -0.000060946 7 1 0.000000000 0.000006965 -0.000000911 8 1 -0.000020086 0.000012568 0.000014156 9 1 0.000025043 -0.000019579 -0.000009153 10 1 0.000017711 0.000009632 0.000193241 11 1 -0.000469075 0.000232795 -0.000648842 12 1 0.000011540 -0.000018118 -0.000022450 13 1 0.000444477 -0.000360917 0.000060346 14 1 0.000059674 0.000167884 0.000059540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648842 RMS 0.000211719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696931 RMS 0.000142117 Search for a local minimum. Step number 23 out of a maximum of 80 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 13 12 14 15 17 16 19 18 20 21 22 23 DE= -6.28D-06 DEPred=-4.14D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 6.8463D-01 3.1005D-02 Trust test= 1.52D+00 RLast= 1.03D-02 DXMaxT set to 4.07D-01 ITU= 1 1 1 0 -1 0 -1 0 0 0 -1 1 1 0 0 1 0 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00149 0.00660 0.00902 0.01597 0.01874 Eigenvalues --- 0.02426 0.02563 0.03163 0.03795 0.03879 Eigenvalues --- 0.05177 0.07470 0.08096 0.08791 0.10421 Eigenvalues --- 0.10564 0.10887 0.11088 0.11622 0.14912 Eigenvalues --- 0.15589 0.16750 0.21559 0.24716 0.25969 Eigenvalues --- 0.26235 0.26961 0.27665 0.28277 0.35043 Eigenvalues --- 0.42932 0.53195 0.58293 0.59133 0.75649 Eigenvalues --- 0.82109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-3.26089929D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02735 -0.99317 -0.01557 -0.01861 Iteration 1 RMS(Cart)= 0.00199081 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76820 -0.00012 -0.00003 -0.00022 -0.00024 2.76795 R2 2.53702 -0.00029 -0.00017 -0.00029 -0.00046 2.53656 R3 2.05440 -0.00001 0.00004 0.00000 0.00004 2.05444 R4 2.53680 -0.00013 0.00038 -0.00050 -0.00013 2.53667 R5 2.05448 -0.00002 -0.00002 0.00001 -0.00001 2.05446 R6 2.83736 0.00023 0.00109 0.00049 0.00158 2.83894 R7 2.05384 0.00002 -0.00037 0.00013 -0.00024 2.05360 R8 2.91101 -0.00001 -0.00172 0.00008 -0.00164 2.90937 R9 2.10238 -0.00018 -0.00061 0.00027 -0.00033 2.10205 R10 2.09178 0.00018 -0.00010 0.00000 -0.00009 2.09169 R11 2.83687 0.00017 0.00034 0.00030 0.00064 2.83751 R12 2.09038 0.00070 0.00010 0.00200 0.00210 2.09248 R13 2.10199 -0.00006 -0.00021 -0.00099 -0.00121 2.10079 R14 2.05399 -0.00001 0.00010 -0.00020 -0.00009 2.05389 A1 2.10493 0.00006 -0.00010 0.00002 -0.00008 2.10485 A2 2.04193 -0.00003 -0.00021 0.00012 -0.00010 2.04184 A3 2.13633 -0.00003 0.00032 -0.00014 0.00017 2.13650 A4 2.10495 0.00007 0.00021 0.00023 0.00045 2.10540 A5 2.04199 -0.00005 -0.00019 -0.00023 -0.00042 2.04157 A6 2.13624 -0.00002 -0.00003 0.00000 -0.00003 2.13621 A7 2.12783 -0.00001 -0.00126 0.00050 -0.00076 2.12707 A8 2.13615 -0.00001 0.00065 -0.00018 0.00046 2.13662 A9 2.01877 0.00002 0.00064 -0.00035 0.00029 2.01906 A10 1.97916 -0.00014 0.00064 -0.00114 -0.00050 1.97866 A11 1.88396 0.00004 -0.00066 0.00027 -0.00039 1.88357 A12 1.92537 0.00010 -0.00006 0.00055 0.00049 1.92586 A13 1.91123 0.00006 0.00096 -0.00018 0.00078 1.91201 A14 1.91019 0.00001 -0.00071 0.00049 -0.00022 1.90997 A15 1.84923 -0.00005 -0.00021 0.00008 -0.00014 1.84910 A16 1.97937 0.00005 -0.00066 0.00105 0.00039 1.97976 A17 1.90788 0.00012 -0.00011 0.00152 0.00142 1.90930 A18 1.91659 -0.00040 -0.00175 -0.00154 -0.00328 1.91331 A19 1.92920 -0.00023 -0.00090 -0.00043 -0.00132 1.92787 A20 1.84050 0.00035 0.00329 0.00143 0.00473 1.84522 A21 2.12782 -0.00004 0.00019 -0.00060 -0.00041 2.12741 A22 2.13609 0.00000 0.00014 0.00012 0.00026 2.13634 A23 2.01882 0.00004 -0.00033 0.00050 0.00017 2.01900 A24 3.89596 -0.00035 -0.00241 -0.00049 -0.00290 3.89306 A25 4.17253 0.00010 0.00120 0.00306 0.00426 4.17679 D1 -0.18459 -0.00001 -0.00007 -0.00066 -0.00074 -0.18533 D2 2.95480 -0.00003 -0.00079 -0.00075 -0.00154 2.95326 D3 2.95466 0.00001 -0.00141 -0.00004 -0.00145 2.95321 D4 -0.18913 -0.00001 -0.00213 -0.00013 -0.00225 -0.19139 D5 -0.02752 0.00003 0.00035 0.00069 0.00104 -0.02648 D6 -3.13519 0.00002 0.00032 -0.00009 0.00023 -3.13496 D7 3.11654 0.00000 0.00176 0.00003 0.00180 3.11833 D8 0.00887 0.00000 0.00173 -0.00075 0.00098 0.00985 D9 -0.02748 -0.00002 -0.00118 0.00043 -0.00076 -0.02824 D10 -3.13615 -0.00001 -0.00194 0.00150 -0.00044 -3.13659 D11 3.11643 -0.00001 -0.00043 0.00052 0.00009 3.11653 D12 0.00776 0.00000 -0.00119 0.00160 0.00041 0.00817 D13 0.40675 0.00001 0.00247 -0.00052 0.00195 0.40870 D14 -1.71385 0.00000 0.00130 0.00025 0.00155 -1.71230 D15 2.55632 -0.00001 0.00196 -0.00028 0.00167 2.55799 D16 -2.76568 0.00000 0.00319 -0.00153 0.00166 -2.76402 D17 1.39690 -0.00001 0.00202 -0.00075 0.00126 1.39817 D18 -0.61612 -0.00002 0.00267 -0.00129 0.00138 -0.61474 D19 -0.56715 0.00000 -0.00210 0.00030 -0.00181 -0.56896 D20 -2.72843 0.00017 -0.00038 -0.00105 -0.00143 -2.72986 D21 1.54350 -0.00010 -0.00330 -0.00277 -0.00607 1.53743 D22 1.53811 0.00000 -0.00183 -0.00025 -0.00208 1.53603 D23 -0.62317 0.00016 -0.00011 -0.00159 -0.00171 -0.62488 D24 -2.63443 -0.00011 -0.00303 -0.00331 -0.00634 -2.64077 D25 -2.72504 -0.00003 -0.00194 0.00002 -0.00193 -2.72696 D26 1.39687 0.00014 -0.00022 -0.00133 -0.00155 1.39532 D27 -0.61438 -0.00013 -0.00314 -0.00305 -0.00619 -0.62057 D28 0.40685 0.00002 0.00071 -0.00024 0.00047 0.40732 D29 -2.76652 0.00002 0.00074 0.00049 0.00124 -2.76529 D30 2.55646 0.00004 -0.00060 0.00220 0.00160 2.55806 D31 -0.61692 0.00004 -0.00056 0.00293 0.00237 -0.61455 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.009289 0.001800 NO RMS Displacement 0.001991 0.001200 NO Predicted change in Energy=-4.595843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.413275 1.060446 -0.109750 2 6 0 -2.957796 0.991079 0.039343 3 6 0 -2.215405 2.109421 0.031368 4 6 0 -2.828243 3.466991 -0.164440 5 6 0 -4.319152 3.524495 0.215253 6 6 0 -5.051392 2.239540 -0.044269 7 1 0 -4.937437 0.122629 -0.276109 8 1 0 -2.520756 0.002656 0.157513 9 1 0 -1.133798 2.091450 0.135098 10 1 0 -2.705444 3.746925 -1.233971 11 1 0 -4.803772 4.361745 -0.323495 12 1 0 -6.130280 2.324283 -0.144830 13 1 0 -4.420182 3.763212 1.296298 14 1 0 -2.271049 4.227917 0.414952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464738 0.000000 3 C 2.439446 1.342348 0.000000 4 C 2.882148 2.487660 1.502301 0.000000 5 C 2.487172 2.881394 2.542047 1.539573 0.000000 6 C 1.342290 2.439014 2.839978 2.542336 1.501545 7 H 1.087163 2.184649 3.383984 3.955494 3.492335 8 H 2.184486 1.087175 2.132513 3.492824 3.954860 9 H 3.446431 2.132359 1.086718 2.202948 3.493784 10 H 3.376052 3.046259 2.126650 1.112357 2.180316 11 H 3.331178 3.860138 3.449425 2.174534 1.107290 12 H 2.132281 3.446158 3.924724 3.494226 2.202352 13 H 3.046631 3.376867 3.032509 2.180774 1.111688 14 H 3.859704 3.330139 2.153661 1.106873 2.174720 6 7 8 9 10 6 C 0.000000 7 H 2.132615 0.000000 8 H 3.383561 2.458204 0.000000 9 H 3.924493 4.302675 2.507432 0.000000 10 H 3.031678 4.362890 3.998736 2.661770 0.000000 11 H 2.154771 4.241487 4.944207 4.339730 2.368533 12 H 1.086873 2.507467 4.302329 5.009731 3.865182 13 H 2.125352 3.999232 4.364222 3.865681 3.056608 14 H 3.448889 4.943741 4.240456 2.436422 1.771722 11 12 13 14 11 H 0.000000 12 H 2.437785 0.000000 13 H 1.768930 2.659286 0.000000 14 H 2.641571 4.339452 2.368860 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 1.271914 -0.726913 -0.080338 2 6 0 1.270510 0.729018 0.080035 3 6 0 0.119702 1.419371 0.049153 4 6 0 -1.202995 0.746441 -0.184393 5 6 0 -1.201087 -0.748429 0.183906 6 6 0 0.122202 -1.418930 -0.048409 7 1 0 2.236671 -1.206204 -0.226780 8 1 0 2.234563 1.210009 0.225629 9 1 0 0.085301 2.499829 0.160433 10 1 0 -1.461959 0.864539 -1.259721 11 1 0 -2.001662 -1.266760 -0.378681 12 1 0 0.089720 -2.499759 -0.158164 13 1 0 -1.461352 -0.868661 1.257991 14 1 0 -2.002758 1.263648 0.379563 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0841194 5.0093000 2.6464507 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9166473609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000164 -0.000081 -0.003545 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310483714747E-01 A.U. after 11 cycles NFock= 10 Conv=0.20D-08 -V/T= 1.0016 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 0.000048841 0.000026669 -0.000070602 2 6 0.000068914 0.000034862 0.000037099 3 6 -0.000259371 0.000128825 -0.000016523 4 6 0.000503080 -0.000460924 -0.000327458 5 6 -0.000488753 0.000297721 0.000235655 6 6 -0.000050357 -0.000088744 -0.000196525 7 1 -0.000012884 -0.000001554 0.000049084 8 1 0.000017075 -0.000007702 -0.000001525 9 1 0.000030852 0.000005469 -0.000012370 10 1 0.000034691 0.000025793 0.000109518 11 1 -0.000132806 -0.000111022 -0.000195648 12 1 0.000001190 -0.000001484 -0.000011004 13 1 0.000103188 0.000020896 0.000331610 14 1 0.000136339 0.000131196 0.000068688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503080 RMS 0.000179436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553570 RMS 0.000099811 Search for a local minimum. Step number 24 out of a maximum of 80 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 13 12 14 15 17 16 19 18 20 21 22 23 24 DE= -4.53D-06 DEPred=-4.60D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 6.8463D-01 4.7814D-02 Trust test= 9.85D-01 RLast= 1.59D-02 DXMaxT set to 4.07D-01 ITU= 1 1 1 1 0 -1 0 -1 0 0 0 -1 1 1 0 0 1 0 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00149 0.00646 0.00902 0.01647 0.01971 Eigenvalues --- 0.02381 0.02609 0.03160 0.03655 0.03940 Eigenvalues --- 0.04473 0.07549 0.08109 0.09160 0.09362 Eigenvalues --- 0.10610 0.10900 0.11101 0.11665 0.14834 Eigenvalues --- 0.15561 0.16650 0.23219 0.25246 0.26039 Eigenvalues --- 0.26592 0.27025 0.27669 0.28389 0.34225 Eigenvalues --- 0.43394 0.53030 0.58646 0.60042 0.73099 Eigenvalues --- 0.88117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.12314434D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73561 0.82815 -0.57904 0.02121 -0.00592 Iteration 1 RMS(Cart)= 0.00074946 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76795 0.00001 0.00011 -0.00026 -0.00015 2.76780 R2 2.53656 0.00001 -0.00012 0.00021 0.00009 2.53665 R3 2.05444 0.00000 0.00004 -0.00001 0.00003 2.05447 R4 2.53667 -0.00008 0.00022 -0.00040 -0.00018 2.53649 R5 2.05446 0.00001 0.00000 0.00001 0.00001 2.05447 R6 2.83894 -0.00023 0.00014 -0.00021 -0.00007 2.83887 R7 2.05360 0.00003 -0.00007 0.00017 0.00009 2.05369 R8 2.90937 0.00055 -0.00042 0.00053 0.00011 2.90948 R9 2.10205 -0.00009 -0.00030 0.00010 -0.00020 2.10185 R10 2.09169 0.00019 0.00016 0.00009 0.00025 2.09194 R11 2.83751 0.00011 0.00007 0.00032 0.00038 2.83789 R12 2.09248 0.00007 -0.00054 -0.00011 -0.00065 2.09183 R13 2.10079 0.00032 0.00018 0.00019 0.00038 2.10116 R14 2.05389 0.00000 0.00010 -0.00011 -0.00001 2.05389 A1 2.10485 0.00005 -0.00004 0.00010 0.00005 2.10490 A2 2.04184 -0.00001 -0.00012 0.00017 0.00004 2.04188 A3 2.13650 -0.00003 0.00017 -0.00026 -0.00010 2.13640 A4 2.10540 0.00001 -0.00008 -0.00023 -0.00032 2.10508 A5 2.04157 0.00001 0.00004 0.00015 0.00019 2.04176 A6 2.13621 -0.00002 0.00004 0.00008 0.00013 2.13634 A7 2.12707 0.00009 -0.00042 0.00040 -0.00002 2.12706 A8 2.13662 -0.00004 0.00017 -0.00017 0.00000 2.13661 A9 2.01906 -0.00005 0.00026 -0.00024 0.00002 2.01908 A10 1.97866 -0.00004 0.00033 -0.00006 0.00027 1.97892 A11 1.88357 0.00001 -0.00005 0.00042 0.00037 1.88395 A12 1.92586 0.00000 -0.00045 0.00009 -0.00036 1.92550 A13 1.91201 0.00005 0.00038 -0.00035 0.00003 1.91204 A14 1.90997 0.00003 -0.00025 0.00039 0.00014 1.91012 A15 1.84910 -0.00004 0.00004 -0.00053 -0.00050 1.84860 A16 1.97976 -0.00012 -0.00056 -0.00054 -0.00110 1.97865 A17 1.90930 0.00011 -0.00053 0.00006 -0.00047 1.90883 A18 1.91331 -0.00006 -0.00013 -0.00045 -0.00057 1.91273 A19 1.92787 -0.00011 0.00008 -0.00166 -0.00158 1.92629 A20 1.84522 0.00008 0.00052 0.00164 0.00216 1.84739 A21 2.12741 -0.00002 0.00021 0.00002 0.00023 2.12764 A22 2.13634 0.00001 0.00004 -0.00011 -0.00007 2.13627 A23 2.01900 0.00001 -0.00025 0.00009 -0.00016 2.01883 A24 3.89306 -0.00018 -0.00069 -0.00099 -0.00168 3.89138 A25 4.17679 -0.00002 -0.00044 -0.00075 -0.00120 4.17560 D1 -0.18533 -0.00005 -0.00007 -0.00051 -0.00059 -0.18592 D2 2.95326 -0.00002 -0.00024 -0.00019 -0.00043 2.95283 D3 2.95321 -0.00002 -0.00051 0.00019 -0.00031 2.95290 D4 -0.19139 0.00001 -0.00067 0.00052 -0.00015 -0.19154 D5 -0.02648 -0.00004 -0.00017 -0.00044 -0.00061 -0.02709 D6 -3.13496 0.00000 0.00001 -0.00036 -0.00035 -3.13531 D7 3.11833 -0.00007 0.00028 -0.00119 -0.00090 3.11743 D8 0.00985 -0.00003 0.00046 -0.00110 -0.00064 0.00921 D9 -0.02824 0.00001 -0.00033 0.00080 0.00046 -0.02777 D10 -3.13659 0.00003 -0.00085 0.00121 0.00036 -3.13623 D11 3.11653 -0.00002 -0.00016 0.00045 0.00029 3.11682 D12 0.00817 0.00000 -0.00068 0.00087 0.00019 0.00836 D13 0.40870 0.00003 0.00108 -0.00019 0.00089 0.40959 D14 -1.71230 0.00000 0.00042 0.00000 0.00042 -1.71188 D15 2.55799 0.00004 0.00065 0.00035 0.00099 2.55898 D16 -2.76402 0.00001 0.00156 -0.00058 0.00098 -2.76304 D17 1.39817 -0.00002 0.00090 -0.00039 0.00051 1.39868 D18 -0.61474 0.00002 0.00113 -0.00004 0.00109 -0.61365 D19 -0.56896 -0.00005 -0.00116 -0.00045 -0.00161 -0.57057 D20 -2.72986 0.00010 -0.00045 0.00204 0.00159 -2.72827 D21 1.53743 -0.00003 -0.00071 0.00030 -0.00042 1.53702 D22 1.53603 -0.00004 -0.00073 -0.00021 -0.00094 1.53509 D23 -0.62488 0.00011 -0.00002 0.00229 0.00227 -0.62261 D24 -2.64077 -0.00001 -0.00028 0.00054 0.00026 -2.64051 D25 -2.72696 -0.00004 -0.00061 -0.00083 -0.00144 -2.72840 D26 1.39532 0.00011 0.00009 0.00167 0.00177 1.39709 D27 -0.62057 -0.00002 -0.00017 -0.00007 -0.00024 -0.62082 D28 0.40732 0.00005 0.00072 0.00084 0.00157 0.40889 D29 -2.76529 0.00001 0.00056 0.00077 0.00132 -2.76397 D30 2.55806 0.00001 -0.00033 -0.00073 -0.00106 2.55700 D31 -0.61455 -0.00003 -0.00050 -0.00081 -0.00131 -0.61586 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002573 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-1.447691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.413114 1.060546 -0.110118 2 6 0 -2.957784 0.991008 0.039560 3 6 0 -2.215620 2.109387 0.031458 4 6 0 -2.828681 3.466799 -0.164479 5 6 0 -4.319351 3.524799 0.216324 6 6 0 -5.051233 2.239688 -0.044614 7 1 0 -4.937371 0.122798 -0.276676 8 1 0 -2.520737 0.002626 0.158084 9 1 0 -1.133968 2.091599 0.135269 10 1 0 -2.706544 3.746786 -1.233961 11 1 0 -4.803968 4.360690 -0.323825 12 1 0 -6.130044 2.324457 -0.145938 13 1 0 -4.418892 3.763753 1.297659 14 1 0 -2.270674 4.227851 0.414216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464658 0.000000 3 C 2.439075 1.342254 0.000000 4 C 2.881568 2.487538 1.502266 0.000000 5 C 2.487548 2.881875 2.542291 1.539633 0.000000 6 C 1.342335 2.439020 2.839624 2.541634 1.501748 7 H 1.087179 2.184619 3.383698 3.954934 3.492650 8 H 2.184540 1.087178 2.132504 3.492760 3.955262 9 H 3.446169 2.132314 1.086768 2.202970 3.493893 10 H 3.375098 3.046193 2.126820 1.112251 2.180310 11 H 3.330074 3.859431 3.448788 2.173980 1.106946 12 H 2.132277 3.446118 3.924339 3.493463 2.202422 13 H 3.047819 3.377243 3.032260 2.180551 1.111888 14 H 3.859637 3.330112 2.153468 1.107005 2.174976 6 7 8 9 10 6 C 0.000000 7 H 2.132614 0.000000 8 H 3.383629 2.458369 0.000000 9 H 3.924188 4.302528 2.507480 0.000000 10 H 3.030422 4.361912 3.998880 2.662222 0.000000 11 H 2.153543 4.240254 4.943491 4.339175 2.367365 12 H 1.086870 2.507362 4.302374 5.009398 3.863569 13 H 2.127046 4.000488 4.364367 3.864968 3.056391 14 H 3.448888 4.943690 4.240361 2.435875 1.771410 11 12 13 14 11 H 0.000000 12 H 2.436466 0.000000 13 H 1.770262 2.661501 0.000000 14 H 2.641956 4.339519 2.368692 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 1.268020 -0.733382 -0.080433 2 6 0 1.274404 0.722413 0.080328 3 6 0 0.127224 1.418575 0.048999 4 6 0 -1.198779 0.752362 -0.184833 5 6 0 -1.205335 -0.742235 0.184771 6 6 0 0.114630 -1.419343 -0.048607 7 1 0 2.230211 -1.217857 -0.226825 8 1 0 2.240895 1.198350 0.226392 9 1 0 0.098296 2.499252 0.160200 10 1 0 -1.456940 0.871008 -1.260183 11 1 0 -2.007126 -1.256360 -0.379264 12 1 0 0.076476 -2.499920 -0.158982 13 1 0 -1.466739 -0.859472 1.259116 14 1 0 -1.996061 1.274659 0.378203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0848051 5.0088709 2.6468092 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9183498605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000060 0.000041 0.002625 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310472457905E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0016 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 -0.000056009 0.000069542 -0.000042240 2 6 0.000045234 -0.000046987 0.000035744 3 6 -0.000155716 0.000204723 -0.000017992 4 6 0.000628024 -0.000333108 -0.000232541 5 6 -0.000330134 0.000007500 0.000115956 6 6 -0.000045872 -0.000092949 0.000024583 7 1 -0.000007832 0.000005828 0.000018202 8 1 0.000011211 -0.000006635 -0.000004341 9 1 0.000011908 0.000011137 -0.000012712 10 1 0.000038220 0.000001031 0.000055553 11 1 -0.000207508 0.000132518 -0.000122854 12 1 0.000001737 -0.000004607 -0.000006961 13 1 -0.000020213 -0.000056668 0.000128135 14 1 0.000086950 0.000108677 0.000061468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628024 RMS 0.000146355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605843 RMS 0.000091796 Search for a local minimum. Step number 25 out of a maximum of 80 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 13 12 14 15 17 16 19 18 20 21 22 23 24 25 DE= -1.13D-06 DEPred=-1.45D-06 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-03 DXNew= 6.8463D-01 2.0304D-02 Trust test= 7.78D-01 RLast= 6.77D-03 DXMaxT set to 4.07D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 0 0 -1 1 1 0 0 1 0 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00150 0.00667 0.00903 0.01650 0.02310 Eigenvalues --- 0.02492 0.03070 0.03240 0.03452 0.03910 Eigenvalues --- 0.04377 0.07541 0.08242 0.08812 0.10289 Eigenvalues --- 0.10633 0.10901 0.11100 0.11645 0.14673 Eigenvalues --- 0.15452 0.16747 0.23110 0.25264 0.25988 Eigenvalues --- 0.26313 0.27053 0.27677 0.28392 0.34986 Eigenvalues --- 0.43349 0.53307 0.58862 0.61003 0.68680 Eigenvalues --- 0.87957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.23894150D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18623 0.05024 -0.61771 0.36677 0.01447 Iteration 1 RMS(Cart)= 0.00043015 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76780 0.00007 0.00004 -0.00012 -0.00007 2.76773 R2 2.53665 -0.00005 -0.00006 -0.00012 -0.00018 2.53646 R3 2.05447 0.00000 0.00000 0.00003 0.00003 2.05450 R4 2.53649 0.00005 -0.00021 0.00031 0.00011 2.53660 R5 2.05447 0.00001 0.00001 -0.00001 -0.00001 2.05446 R6 2.83887 -0.00022 -0.00002 -0.00036 -0.00038 2.83849 R7 2.05369 0.00001 0.00013 -0.00002 0.00011 2.05380 R8 2.90948 0.00061 0.00020 0.00075 0.00096 2.91044 R9 2.10185 -0.00005 0.00014 -0.00041 -0.00028 2.10157 R10 2.09194 0.00015 0.00015 0.00021 0.00036 2.09230 R11 2.83789 0.00004 0.00016 -0.00001 0.00015 2.83804 R12 2.09183 0.00025 0.00029 0.00006 0.00036 2.09218 R13 2.10116 0.00011 -0.00009 0.00008 -0.00001 2.10115 R14 2.05389 0.00000 -0.00006 0.00003 -0.00003 2.05386 A1 2.10490 0.00004 0.00000 0.00012 0.00012 2.10502 A2 2.04188 -0.00001 0.00006 -0.00009 -0.00002 2.04186 A3 2.13640 -0.00003 -0.00006 -0.00004 -0.00010 2.13631 A4 2.10508 0.00003 -0.00008 -0.00001 -0.00009 2.10499 A5 2.04176 -0.00001 0.00002 0.00012 0.00014 2.04190 A6 2.13634 -0.00002 0.00006 -0.00011 -0.00005 2.13629 A7 2.12706 0.00007 0.00030 0.00005 0.00035 2.12741 A8 2.13661 -0.00002 -0.00013 -0.00012 -0.00024 2.13637 A9 2.01908 -0.00005 -0.00018 0.00007 -0.00011 2.01897 A10 1.97892 -0.00008 -0.00043 0.00009 -0.00034 1.97859 A11 1.88395 0.00001 0.00038 -0.00003 0.00035 1.88429 A12 1.92550 0.00002 0.00002 0.00012 0.00014 1.92564 A13 1.91204 0.00004 -0.00001 0.00027 0.00026 1.91230 A14 1.91012 0.00004 0.00014 -0.00034 -0.00020 1.90992 A15 1.84860 -0.00003 -0.00009 -0.00011 -0.00019 1.84840 A16 1.97865 -0.00003 0.00011 -0.00010 0.00001 1.97866 A17 1.90883 0.00010 0.00037 0.00024 0.00062 1.90944 A18 1.91273 0.00003 -0.00032 -0.00024 -0.00056 1.91217 A19 1.92629 -0.00006 -0.00025 -0.00010 -0.00035 1.92594 A20 1.84739 0.00000 0.00024 0.00042 0.00066 1.84805 A21 2.12764 -0.00002 -0.00018 0.00011 -0.00007 2.12757 A22 2.13627 0.00001 0.00004 0.00002 0.00006 2.13633 A23 2.01883 0.00002 0.00014 -0.00013 0.00001 2.01885 A24 3.89138 0.00000 -0.00021 -0.00034 -0.00055 3.89083 A25 4.17560 0.00005 0.00036 0.00048 0.00084 4.17644 D1 -0.18592 -0.00003 -0.00047 0.00031 -0.00016 -0.18607 D2 2.95283 -0.00003 -0.00027 0.00028 0.00000 2.95284 D3 2.95290 -0.00001 0.00010 -0.00008 0.00002 2.95292 D4 -0.19154 0.00000 0.00029 -0.00012 0.00017 -0.19136 D5 -0.02709 0.00000 -0.00001 -0.00015 -0.00016 -0.02725 D6 -3.13531 0.00001 0.00002 -0.00041 -0.00039 -3.13570 D7 3.11743 -0.00002 -0.00061 0.00027 -0.00034 3.11709 D8 0.00921 -0.00002 -0.00058 0.00001 -0.00057 0.00864 D9 -0.02777 -0.00002 0.00037 -0.00010 0.00027 -0.02751 D10 -3.13623 -0.00001 0.00079 -0.00051 0.00028 -3.13595 D11 3.11682 -0.00003 0.00017 -0.00006 0.00010 3.11692 D12 0.00836 -0.00001 0.00058 -0.00047 0.00011 0.00848 D13 0.40959 -0.00001 0.00005 -0.00034 -0.00029 0.40930 D14 -1.71188 -0.00002 0.00007 -0.00071 -0.00064 -1.71252 D15 2.55898 0.00000 -0.00005 -0.00063 -0.00068 2.55830 D16 -2.76304 -0.00002 -0.00034 0.00004 -0.00030 -2.76334 D17 1.39868 -0.00003 -0.00032 -0.00034 -0.00066 1.39802 D18 -0.61365 -0.00001 -0.00044 -0.00025 -0.00070 -0.61435 D19 -0.57057 0.00001 -0.00048 0.00054 0.00006 -0.57051 D20 -2.72827 0.00004 -0.00052 0.00056 0.00004 -2.72822 D21 1.53702 -0.00004 -0.00084 0.00005 -0.00078 1.53623 D22 1.53509 0.00000 -0.00028 0.00074 0.00046 1.53555 D23 -0.62261 0.00003 -0.00032 0.00077 0.00045 -0.62216 D24 -2.64051 -0.00005 -0.00064 0.00026 -0.00038 -2.64089 D25 -2.72840 0.00001 -0.00031 0.00057 0.00026 -2.72814 D26 1.39709 0.00004 -0.00035 0.00060 0.00025 1.39733 D27 -0.62082 -0.00004 -0.00067 0.00009 -0.00058 -0.62140 D28 0.40889 -0.00002 0.00054 -0.00033 0.00021 0.40910 D29 -2.76397 -0.00003 0.00051 -0.00009 0.00043 -2.76354 D30 2.55700 0.00004 0.00092 -0.00017 0.00075 2.55775 D31 -0.61586 0.00003 0.00090 0.00008 0.00097 -0.61489 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-4.898377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.413199 1.060612 -0.109996 2 6 0 -2.957917 0.991039 0.039740 3 6 0 -2.215754 2.109484 0.031282 4 6 0 -2.828328 3.466883 -0.164711 5 6 0 -4.319489 3.524835 0.216215 6 6 0 -5.051363 2.239633 -0.044740 7 1 0 -4.937494 0.122812 -0.276252 8 1 0 -2.520779 0.002724 0.158450 9 1 0 -1.134028 2.091477 0.134888 10 1 0 -2.705881 3.747270 -1.233900 11 1 0 -4.804817 4.360706 -0.323715 12 1 0 -6.130121 2.324406 -0.146475 13 1 0 -4.418410 3.762939 1.297789 14 1 0 -2.270402 4.227968 0.414385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464619 0.000000 3 C 2.439028 1.342310 0.000000 4 C 2.881832 2.487649 1.502062 0.000000 5 C 2.487487 2.881865 2.542267 1.540139 0.000000 6 C 1.342238 2.438984 2.839613 2.542130 1.501826 7 H 1.087196 2.184582 3.383684 3.955229 3.492594 8 H 2.184592 1.087174 2.132522 3.492766 3.955245 9 H 3.446102 2.132273 1.086826 2.202760 3.494037 10 H 3.375830 3.046718 2.126794 1.112104 2.180835 11 H 3.330114 3.859766 3.449241 2.175019 1.107134 12 H 2.132212 3.446074 3.924291 3.493913 2.202490 13 H 3.047041 3.376264 3.031443 2.180577 1.111882 14 H 3.859884 3.330277 2.153539 1.107197 2.175415 6 7 8 9 10 6 C 0.000000 7 H 2.132485 0.000000 8 H 3.383623 2.458435 0.000000 9 H 3.924250 4.302446 2.507294 0.000000 10 H 3.031231 4.362784 3.999316 2.661945 0.000000 11 H 2.153500 4.240235 4.943816 4.339862 2.368601 12 H 1.086855 2.507232 4.302387 5.009428 3.864254 13 H 2.126846 3.999697 4.363291 3.864362 3.056542 14 H 3.449351 4.943953 4.240387 2.435992 1.771316 11 12 13 14 11 H 0.000000 12 H 2.436055 0.000000 13 H 1.770850 2.661809 0.000000 14 H 2.643042 4.339994 2.368669 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 1.270730 -0.728650 -0.080444 2 6 0 1.271677 0.727110 0.080394 3 6 0 0.121818 1.418939 0.048863 4 6 0 -1.201699 0.748220 -0.184863 5 6 0 -1.202503 -0.746887 0.184842 6 6 0 0.120069 -1.418995 -0.048728 7 1 0 2.234769 -1.209528 -0.226662 8 1 0 2.236309 1.206774 0.226529 9 1 0 0.089048 2.499583 0.159884 10 1 0 -1.460862 0.866194 -1.259894 11 1 0 -2.002374 -1.264735 -0.378884 12 1 0 0.085981 -2.499651 -0.159522 13 1 0 -1.462512 -0.864468 1.259482 14 1 0 -2.000913 1.267411 0.378681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0841878 5.0088411 2.6466588 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9156929610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000006 -0.000034 -0.001879 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310464072397E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 1.0016 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 -0.000041524 -0.000058780 -0.000030084 2 6 0.000093317 0.000030157 0.000026466 3 6 -0.000087630 0.000073790 -0.000006771 4 6 0.000314387 -0.000185365 -0.000099782 5 6 -0.000160933 -0.000009275 0.000025738 6 6 -0.000036258 0.000051944 0.000003482 7 1 -0.000002750 0.000000265 0.000006905 8 1 0.000004812 -0.000005484 -0.000004593 9 1 0.000001433 0.000008402 -0.000010101 10 1 0.000012709 0.000003412 0.000010073 11 1 -0.000082766 0.000063054 -0.000054939 12 1 -0.000005207 -0.000001153 0.000005026 13 1 -0.000037815 -0.000008743 0.000106641 14 1 0.000028224 0.000037775 0.000021938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314387 RMS 0.000074556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295790 RMS 0.000046460 Search for a local minimum. Step number 26 out of a maximum of 80 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 13 12 14 15 17 16 19 18 20 21 22 23 24 25 26 DE= -8.39D-07 DEPred=-4.90D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 3.26D-03 DXMaxT set to 4.07D-01 ITU= 0 1 1 1 1 1 0 -1 0 -1 0 0 0 -1 1 1 0 0 1 0 ITU= 1 0 0 0 1 0 Eigenvalues --- 0.00151 0.00663 0.00904 0.01663 0.02331 Eigenvalues --- 0.02478 0.03096 0.03282 0.03609 0.03938 Eigenvalues --- 0.04386 0.07486 0.08296 0.09036 0.10492 Eigenvalues --- 0.10717 0.10967 0.11135 0.11658 0.14640 Eigenvalues --- 0.15571 0.16834 0.23414 0.25414 0.25871 Eigenvalues --- 0.26772 0.27202 0.27681 0.28395 0.34746 Eigenvalues --- 0.36829 0.47370 0.54023 0.58900 0.62644 Eigenvalues --- 0.80381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.43302087D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57945 -0.50275 -0.10207 -0.06983 0.09520 Iteration 1 RMS(Cart)= 0.00025860 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76773 0.00008 -0.00003 0.00013 0.00010 2.76782 R2 2.53646 0.00006 -0.00006 0.00013 0.00007 2.53653 R3 2.05450 0.00000 0.00001 -0.00003 -0.00002 2.05449 R4 2.53660 -0.00002 0.00002 -0.00010 -0.00008 2.53652 R5 2.05446 0.00001 0.00000 0.00002 0.00002 2.05448 R6 2.83849 -0.00012 -0.00036 -0.00009 -0.00045 2.83804 R7 2.05380 0.00000 0.00011 -0.00002 0.00009 2.05389 R8 2.91044 0.00030 0.00074 0.00012 0.00087 2.91131 R9 2.10157 -0.00001 -0.00010 0.00004 -0.00006 2.10151 R10 2.09230 0.00005 0.00024 -0.00006 0.00018 2.09248 R11 2.83804 0.00000 0.00007 -0.00005 0.00002 2.83806 R12 2.09218 0.00011 0.00009 0.00022 0.00031 2.09250 R13 2.10115 0.00011 0.00008 0.00013 0.00021 2.10136 R14 2.05386 0.00000 -0.00002 0.00004 0.00001 2.05387 A1 2.10502 0.00000 0.00008 -0.00007 0.00001 2.10503 A2 2.04186 0.00000 0.00001 0.00001 0.00002 2.04188 A3 2.13631 0.00000 -0.00009 0.00006 -0.00003 2.13627 A4 2.10499 0.00002 -0.00011 0.00008 -0.00002 2.10497 A5 2.04190 -0.00001 0.00012 -0.00011 0.00001 2.04191 A6 2.13629 -0.00001 -0.00002 0.00003 0.00002 2.13631 A7 2.12741 0.00003 0.00034 -0.00011 0.00023 2.12764 A8 2.13637 -0.00001 -0.00021 0.00010 -0.00011 2.13626 A9 2.01897 -0.00003 -0.00013 0.00001 -0.00012 2.01885 A10 1.97859 -0.00001 -0.00023 0.00021 -0.00002 1.97857 A11 1.88429 0.00000 0.00031 0.00000 0.00031 1.88460 A12 1.92564 0.00000 0.00007 0.00007 0.00014 1.92578 A13 1.91230 0.00001 0.00007 -0.00014 -0.00007 1.91223 A14 1.90992 0.00001 -0.00006 -0.00015 -0.00021 1.90971 A15 1.84840 -0.00001 -0.00015 0.00000 -0.00015 1.84826 A16 1.97866 -0.00003 -0.00002 -0.00012 -0.00014 1.97852 A17 1.90944 0.00004 0.00032 -0.00010 0.00022 1.90966 A18 1.91217 0.00004 -0.00013 0.00013 -0.00001 1.91217 A19 1.92594 -0.00002 -0.00022 0.00005 -0.00018 1.92576 A20 1.84805 -0.00001 0.00012 0.00021 0.00033 1.84837 A21 2.12757 -0.00001 -0.00004 0.00009 0.00005 2.12762 A22 2.13633 0.00001 0.00002 -0.00007 -0.00005 2.13628 A23 2.01885 0.00001 0.00003 -0.00003 0.00000 2.01884 A24 3.89083 0.00001 -0.00016 0.00001 -0.00015 3.89068 A25 4.17644 0.00002 0.00018 0.00017 0.00035 4.17679 D1 -0.18607 -0.00001 -0.00013 0.00004 -0.00008 -0.18615 D2 2.95284 -0.00001 0.00008 0.00010 0.00018 2.95302 D3 2.95292 -0.00001 0.00016 -0.00006 0.00010 2.95302 D4 -0.19136 0.00000 0.00037 0.00000 0.00037 -0.19100 D5 -0.02725 -0.00001 -0.00019 0.00012 -0.00007 -0.02732 D6 -3.13570 0.00000 -0.00025 0.00029 0.00004 -3.13566 D7 3.11709 -0.00001 -0.00049 0.00023 -0.00026 3.11683 D8 0.00864 -0.00001 -0.00055 0.00039 -0.00016 0.00849 D9 -0.02751 0.00000 0.00031 -0.00010 0.00021 -0.02729 D10 -3.13595 0.00000 0.00039 0.00004 0.00043 -3.13552 D11 3.11692 -0.00001 0.00010 -0.00016 -0.00007 3.11686 D12 0.00848 -0.00001 0.00017 -0.00002 0.00015 0.00863 D13 0.40930 0.00000 -0.00034 0.00003 -0.00030 0.40900 D14 -1.71252 -0.00001 -0.00049 0.00008 -0.00042 -1.71294 D15 2.55830 0.00000 -0.00053 0.00004 -0.00049 2.55781 D16 -2.76334 -0.00001 -0.00041 -0.00010 -0.00051 -2.76385 D17 1.39802 -0.00001 -0.00057 -0.00005 -0.00062 1.39740 D18 -0.61435 0.00000 -0.00060 -0.00009 -0.00069 -0.61504 D19 -0.57051 0.00000 0.00010 0.00015 0.00025 -0.57026 D20 -2.72822 0.00001 0.00017 0.00025 0.00041 -2.72781 D21 1.53623 -0.00002 -0.00008 -0.00002 -0.00010 1.53613 D22 1.53555 0.00000 0.00039 0.00019 0.00058 1.53613 D23 -0.62216 0.00001 0.00046 0.00028 0.00074 -0.62142 D24 -2.64089 -0.00002 0.00021 0.00002 0.00023 -2.64066 D25 -2.72814 0.00000 0.00022 0.00002 0.00024 -2.72790 D26 1.39733 0.00001 0.00029 0.00012 0.00041 1.39774 D27 -0.62140 -0.00002 0.00004 -0.00014 -0.00010 -0.62150 D28 0.40910 -0.00001 0.00019 -0.00028 -0.00009 0.40901 D29 -2.76354 -0.00002 0.00025 -0.00044 -0.00019 -2.76373 D30 2.55775 0.00001 0.00042 -0.00046 -0.00004 2.55772 D31 -0.61489 0.00000 0.00048 -0.00062 -0.00014 -0.61503 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000891 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.274591D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4646 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3422 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5021 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5401 -DE/DX = 0.0003 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1072 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1071 -DE/DX = 0.0001 ! ! R13 R(5,13) 1.1119 -DE/DX = 0.0001 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6088 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9897 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6073 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9922 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4003 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.8916 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4049 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6784 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3648 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.962 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3311 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5667 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4301 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9057 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3689 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4031 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5595 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.3481 -DE/DX = 0.0 ! ! A20 A(11,5,13) 105.8853 -DE/DX = 0.0 ! ! A21 A(1,6,5) 121.9008 -DE/DX = 0.0 ! ! A22 A(1,6,12) 122.4029 -DE/DX = 0.0 ! ! A23 A(5,6,12) 115.6713 -DE/DX = 0.0 ! ! A24 L(6,5,13,4,-1) 222.9284 -DE/DX = 0.0 ! ! A25 L(6,5,13,4,-2) 239.2925 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.661 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.185 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.1897 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.9642 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5612 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6622 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5963 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4953 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5759 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.6767 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.5865 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.4857 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4512 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -98.1203 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 146.5798 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.3279 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) 80.1006 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) -35.1994 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6879 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) -156.3157 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) 88.0196 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 87.9805 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6473 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) -151.3119 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -156.311 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) 80.0612 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.6035 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4395 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3394 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) 146.5485 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) -35.2303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.413199 1.060612 -0.109996 2 6 0 -2.957917 0.991039 0.039740 3 6 0 -2.215754 2.109484 0.031282 4 6 0 -2.828328 3.466883 -0.164711 5 6 0 -4.319489 3.524835 0.216215 6 6 0 -5.051363 2.239633 -0.044740 7 1 0 -4.937494 0.122812 -0.276252 8 1 0 -2.520779 0.002724 0.158450 9 1 0 -1.134028 2.091477 0.134888 10 1 0 -2.705881 3.747270 -1.233900 11 1 0 -4.804817 4.360706 -0.323715 12 1 0 -6.130121 2.324406 -0.146475 13 1 0 -4.418410 3.762939 1.297789 14 1 0 -2.270402 4.227968 0.414385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464619 0.000000 3 C 2.439028 1.342310 0.000000 4 C 2.881832 2.487649 1.502062 0.000000 5 C 2.487487 2.881865 2.542267 1.540139 0.000000 6 C 1.342238 2.438984 2.839613 2.542130 1.501826 7 H 1.087196 2.184582 3.383684 3.955229 3.492594 8 H 2.184592 1.087174 2.132522 3.492766 3.955245 9 H 3.446102 2.132273 1.086826 2.202760 3.494037 10 H 3.375830 3.046718 2.126794 1.112104 2.180835 11 H 3.330114 3.859766 3.449241 2.175019 1.107134 12 H 2.132212 3.446074 3.924291 3.493913 2.202490 13 H 3.047041 3.376264 3.031443 2.180577 1.111882 14 H 3.859884 3.330277 2.153539 1.107197 2.175415 6 7 8 9 10 6 C 0.000000 7 H 2.132485 0.000000 8 H 3.383623 2.458435 0.000000 9 H 3.924250 4.302446 2.507294 0.000000 10 H 3.031231 4.362784 3.999316 2.661945 0.000000 11 H 2.153500 4.240235 4.943816 4.339862 2.368601 12 H 1.086855 2.507232 4.302387 5.009428 3.864254 13 H 2.126846 3.999697 4.363291 3.864362 3.056542 14 H 3.449351 4.943953 4.240387 2.435992 1.771316 11 12 13 14 11 H 0.000000 12 H 2.436055 0.000000 13 H 1.770850 2.661809 0.000000 14 H 2.643042 4.339994 2.368669 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 1.270730 -0.728650 -0.080444 2 6 0 1.271677 0.727110 0.080394 3 6 0 0.121818 1.418939 0.048863 4 6 0 -1.201699 0.748220 -0.184863 5 6 0 -1.202503 -0.746887 0.184842 6 6 0 0.120069 -1.418995 -0.048728 7 1 0 2.234769 -1.209528 -0.226662 8 1 0 2.236309 1.206774 0.226529 9 1 0 0.089048 2.499583 0.159884 10 1 0 -1.460862 0.866194 -1.259894 11 1 0 -2.002374 -1.264735 -0.378884 12 1 0 0.085981 -2.499651 -0.159522 13 1 0 -1.462512 -0.864468 1.259482 14 1 0 -2.000913 1.267411 0.378681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0841878 5.0088411 2.6466588 ********************************************************************** 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) Virtual (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 -- -1.07524 -0.95101 -0.94713 -0.79632 -0.75838 Alpha occ. eigenvalues -- -0.63246 -0.60674 -0.55675 -0.53174 -0.51211 Alpha occ. eigenvalues -- -0.48655 -0.46495 -0.42930 -0.41364 -0.41198 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14680 0.15495 0.17008 Alpha virt. eigenvalues -- 0.18073 0.20115 0.21097 0.21259 0.22118 Alpha virt. eigenvalues -- 0.22424 0.22951 0.23263 0.23624 0.24156 Alpha virt. eigenvalues -- 0.24176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07524 -0.95101 -0.94713 -0.79632 -0.75838 1 1 C 1S 0.34923 0.41018 0.27007 0.27988 -0.21049 2 1PX -0.12157 0.01957 -0.11021 0.00429 -0.23661 3 1PY 0.04474 0.07182 -0.18243 -0.17512 -0.24185 4 1PZ 0.01268 0.00811 -0.00240 -0.02988 -0.01006 5 2 C 1S 0.34911 0.41194 -0.26744 -0.28010 -0.21033 6 1PX -0.12156 0.01872 0.11017 -0.00468 -0.23629 7 1PY -0.04466 -0.07064 -0.18301 -0.17501 0.24224 8 1PZ -0.01266 -0.00809 -0.00247 -0.02988 0.01012 9 3 C 1S 0.36445 0.07262 -0.47000 -0.02798 0.36316 10 1PX 0.00555 0.23043 -0.03304 -0.31087 -0.01517 11 1PY -0.12125 -0.02943 0.00383 0.01237 0.14833 12 1PZ -0.01141 0.01586 0.00731 -0.04999 0.01078 13 4 C 1S 0.37233 -0.39132 -0.23120 0.36248 -0.14245 14 1PX 0.08387 0.07849 -0.08262 -0.03376 0.18523 15 1PY -0.05446 0.07315 -0.14005 0.19060 0.16060 16 1PZ 0.02391 -0.01458 -0.00017 -0.05629 0.00514 17 5 C 1S 0.37253 -0.39307 0.22827 -0.36228 -0.14231 18 1PX 0.08397 0.07790 0.08300 0.03408 0.18513 19 1PY 0.05427 -0.07220 -0.14070 0.19055 -0.16090 20 1PZ -0.02391 0.01455 -0.00005 -0.05632 -0.00514 21 6 C 1S 0.36472 0.06939 0.47031 0.02813 0.36311 22 1PX 0.00566 0.23038 0.03462 0.31081 -0.01552 23 1PY 0.12127 0.02912 0.00391 0.01198 -0.14831 24 1PZ 0.01140 -0.01594 0.00718 -0.05000 -0.01073 25 7 H 1S 0.10389 0.18131 0.11527 0.17461 -0.15809 26 8 H 1S 0.10385 0.18206 -0.11409 -0.17478 -0.15798 27 9 H 1S 0.11474 0.01616 -0.21439 -0.00141 0.25552 28 10 H 1S 0.14661 -0.17380 -0.10067 0.20738 -0.08253 29 11 H 1S 0.13646 -0.19345 0.10651 -0.21092 -0.09702 30 12 H 1S 0.11484 0.01468 0.21445 0.00148 0.25549 31 13 H 1S 0.14670 -0.17466 0.09936 -0.20735 -0.08256 32 14 H 1S 0.13635 -0.19258 -0.10796 0.21102 -0.09703 6 7 8 9 10 O O O O O Eigenvalues -- -0.63246 -0.60674 -0.55675 -0.53174 -0.51211 1 1 C 1S 0.04107 0.20915 -0.11572 -0.00205 0.03960 2 1PX 0.32140 0.14038 -0.16131 -0.22091 -0.29773 3 1PY -0.18874 -0.10378 0.03941 -0.33070 0.01679 4 1PZ -0.03531 0.02572 0.15478 -0.04159 0.04538 5 2 C 1S 0.04082 -0.20918 0.11573 -0.00185 -0.03966 6 1PX 0.32148 -0.14103 0.16147 -0.22032 0.29798 7 1PY 0.18818 -0.10374 0.03899 0.33104 0.01676 8 1PZ 0.03530 0.02569 0.15469 0.04172 0.04549 9 3 C 1S 0.03078 0.20390 -0.12616 -0.02752 -0.06121 10 1PX 0.01843 -0.12276 -0.03444 0.40115 -0.02306 11 1PY 0.34724 0.17802 -0.07067 -0.04432 0.46609 12 1PZ 0.03102 0.10284 0.16494 0.07995 0.03285 13 4 C 1S 0.01641 -0.15884 0.09270 0.00268 -0.04638 14 1PX -0.23727 0.13165 -0.17389 -0.28013 -0.16769 15 1PY 0.14485 0.01440 0.13036 -0.28176 -0.01831 16 1PZ -0.01253 0.31039 0.38920 0.05222 -0.11699 17 5 C 1S 0.01651 0.15872 -0.09265 0.00249 0.04649 18 1PX -0.23764 -0.13159 0.17414 -0.27990 0.16775 19 1PY -0.14454 0.01482 0.12987 0.28219 -0.01795 20 1PZ 0.01286 0.31042 0.38934 -0.05208 -0.11733 21 6 C 1S 0.03055 -0.20387 0.12616 -0.02738 0.06118 22 1PX 0.01822 0.12315 0.03413 0.40132 0.02367 23 1PY -0.34718 0.17821 -0.07066 0.04343 0.46603 24 1PZ -0.03089 0.10283 0.16511 -0.07998 0.03259 25 7 H 1S 0.26180 0.21515 -0.18728 -0.03755 -0.18062 26 8 H 1S 0.26155 -0.21552 0.18728 -0.03730 0.18085 27 9 H 1S 0.24153 0.23244 -0.10357 -0.05379 0.31622 28 10 H 1S 0.06563 -0.29272 -0.17919 -0.00813 0.08655 29 11 H 1S 0.16308 0.02836 -0.31707 0.07117 -0.01692 30 12 H 1S 0.24135 -0.23264 0.10355 -0.05344 -0.31620 31 13 H 1S 0.06600 0.29271 0.17920 -0.00798 -0.08684 32 14 H 1S 0.16308 -0.02858 0.31704 0.07122 0.01689 11 12 13 14 15 O O O O O Eigenvalues -- -0.48655 -0.46495 -0.42930 -0.41364 -0.41198 1 1 C 1S 0.06572 0.00488 -0.03303 -0.01177 0.01106 2 1PX -0.23789 0.01026 -0.29548 0.02660 0.07520 3 1PY 0.27273 0.14458 -0.01397 -0.32654 -0.06826 4 1PZ 0.05068 -0.08848 0.02184 -0.06444 0.54089 5 2 C 1S 0.06570 0.00491 0.03302 -0.01164 -0.01120 6 1PX -0.23786 0.00973 0.29554 0.02823 -0.07492 7 1PY -0.27240 -0.14459 -0.01502 0.32718 -0.06468 8 1PZ -0.05068 0.08842 0.02178 0.05864 0.54152 9 3 C 1S -0.01145 0.02649 0.02623 0.00303 0.02376 10 1PX 0.09272 -0.09888 -0.36462 -0.05704 -0.03245 11 1PY 0.03123 0.04002 -0.08547 -0.30962 -0.05940 12 1PZ -0.00212 0.22096 -0.07288 0.00084 0.37221 13 4 C 1S -0.08631 0.00592 0.01227 0.00231 0.01458 14 1PX -0.30826 -0.02585 0.39000 0.05574 0.04417 15 1PY 0.36777 -0.09149 0.02933 0.38126 -0.04208 16 1PZ -0.04582 0.48274 0.01738 0.11265 -0.15168 17 5 C 1S -0.08627 0.00590 -0.01233 0.00255 -0.01454 18 1PX -0.30863 -0.02549 -0.38978 0.05514 -0.04364 19 1PY -0.36745 0.09155 0.03037 -0.38080 -0.04617 20 1PZ 0.04553 -0.48259 0.01718 -0.11096 -0.15295 21 6 C 1S -0.01137 0.02645 -0.02614 0.00318 -0.02373 22 1PX 0.09277 -0.09916 0.36428 -0.05646 0.03179 23 1PY -0.03094 -0.04017 -0.08640 0.31022 -0.05604 24 1PZ 0.00205 -0.22093 -0.07302 -0.00505 0.37221 25 7 H 1S -0.22451 -0.03011 -0.24251 0.14782 0.02845 26 8 H 1S -0.22426 -0.03035 0.24231 0.14843 -0.02686 27 9 H 1S 0.01817 0.07128 -0.05344 -0.27218 -0.00229 28 10 H 1S 0.07152 -0.36241 -0.07742 -0.06859 0.11853 29 11 H 1S 0.23865 0.17568 0.20888 0.16631 0.10697 30 12 H 1S 0.01791 0.07144 0.05394 -0.27218 -0.00065 31 13 H 1S 0.07145 -0.36227 0.07733 -0.06713 -0.11930 32 14 H 1S 0.23861 0.17582 -0.20917 0.16713 -0.10509 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14680 0.15495 1 1 C 1S 0.00148 -0.00109 -0.00030 0.04327 0.01230 2 1PX -0.03040 -0.04219 0.05705 0.01200 0.11561 3 1PY 0.04747 0.04450 -0.05958 0.20506 0.01842 4 1PZ -0.41931 -0.41477 0.54851 0.00417 -0.02021 5 2 C 1S 0.00149 0.00109 -0.00027 -0.04328 0.01230 6 1PX -0.03042 0.04219 0.05706 -0.01144 0.11577 7 1PY -0.04745 0.04449 0.05948 0.20501 -0.01907 8 1PZ 0.41938 -0.41483 -0.54847 0.00418 0.02021 9 3 C 1S -0.01019 -0.00177 0.00824 -0.08925 -0.18869 10 1PX -0.04701 -0.06794 -0.02724 0.12048 0.39955 11 1PY -0.04319 -0.05697 -0.04903 0.16522 0.15481 12 1PZ 0.50399 0.54968 0.42508 0.07068 0.04838 13 4 C 1S -0.01283 0.02400 -0.00914 -0.11137 0.13914 14 1PX 0.01438 0.00085 0.00358 0.12651 0.41419 15 1PY 0.04027 -0.04862 0.02001 0.57385 0.12447 16 1PZ -0.16647 -0.01307 -0.00303 -0.07653 0.07905 17 5 C 1S -0.01286 -0.02400 -0.00913 0.11159 0.13836 18 1PX 0.01434 -0.00092 0.00357 -0.12457 0.41346 19 1PY -0.04029 -0.04864 -0.02004 0.57368 -0.12690 20 1PZ 0.16649 -0.01305 0.00300 -0.07673 -0.07821 21 6 C 1S -0.01017 0.00176 0.00825 0.08869 -0.18852 22 1PX -0.04702 0.06789 -0.02720 -0.11916 0.39896 23 1PY 0.04316 -0.05694 0.04898 0.16500 -0.15554 24 1PZ -0.50393 0.54963 -0.42514 0.07048 -0.04854 25 7 H 1S 0.01084 -0.01361 -0.01835 0.07495 -0.16274 26 8 H 1S 0.01085 0.01363 -0.01835 -0.07533 -0.16267 27 9 H 1S 0.00314 0.00768 -0.00701 -0.15712 0.00730 28 10 H 1S 0.15995 0.08545 0.07686 -0.01961 0.07004 29 11 H 1S -0.08605 0.05958 -0.04038 0.08630 0.14274 30 12 H 1S 0.00315 -0.00767 -0.00705 0.15729 0.00667 31 13 H 1S 0.15993 -0.08547 0.07689 0.01987 0.06957 32 14 H 1S -0.08597 -0.05952 -0.04030 -0.08574 0.14307 21 22 23 24 25 V V V V V Eigenvalues -- 0.17008 0.18073 0.20115 0.21097 0.21259 1 1 C 1S 0.18584 0.15584 -0.06299 -0.16907 -0.05078 2 1PX -0.05155 0.11421 0.06034 0.32129 -0.29264 3 1PY 0.35235 0.42421 -0.02588 0.10182 0.00579 4 1PZ 0.05433 0.03673 0.01399 -0.01568 0.05763 5 2 C 1S -0.18583 -0.15586 0.06297 -0.16946 -0.05045 6 1PX 0.05164 -0.11332 -0.06031 0.32148 -0.29278 7 1PY 0.35234 0.42432 -0.02583 -0.10240 -0.00536 8 1PZ 0.05427 0.03679 0.01399 0.01566 -0.05757 9 3 C 1S -0.10610 0.13935 0.01512 0.23588 -0.28128 10 1PX 0.18748 -0.33379 -0.09106 0.13859 -0.06983 11 1PY 0.14750 0.02724 0.02014 -0.30062 -0.07692 12 1PZ 0.00209 -0.02520 -0.07171 0.00334 0.01937 13 4 C 1S 0.25659 -0.10108 -0.04445 -0.14631 -0.05494 14 1PX 0.26835 -0.26683 -0.21440 0.00318 0.16323 15 1PY -0.24442 -0.10125 0.07852 -0.12486 -0.05969 16 1PZ 0.20739 -0.11149 0.38275 -0.21869 -0.18979 17 5 C 1S -0.25677 0.10129 0.04420 -0.14640 -0.05492 18 1PX -0.26943 0.26726 0.21442 0.00313 0.16333 19 1PY -0.24401 -0.10168 0.07830 0.12470 0.05928 20 1PZ 0.20725 -0.11138 0.38245 0.21891 0.18996 21 6 C 1S 0.10632 -0.13948 -0.01501 0.23561 -0.28113 22 1PX -0.18804 0.33441 0.09106 0.13846 -0.06944 23 1PY 0.14794 0.02672 0.02001 0.30040 0.07707 24 1PZ 0.00215 -0.02532 -0.07173 -0.00342 -0.01948 25 7 H 1S 0.08304 -0.04909 -0.01340 -0.10749 0.29851 26 8 H 1S -0.08265 0.04875 0.01337 -0.10735 0.29834 27 9 H 1S -0.06623 -0.17853 -0.02604 0.10530 0.27688 28 10 H 1S 0.12360 -0.10230 0.37318 -0.10097 -0.11018 29 11 H 1S 0.00301 0.00078 0.37025 0.27308 0.26659 30 12 H 1S 0.06626 0.17852 0.02594 0.10546 0.27681 31 13 H 1S -0.12361 0.10228 -0.37270 -0.10116 -0.11028 32 14 H 1S -0.00346 -0.00050 -0.37017 0.27309 0.26654 26 27 28 29 30 V V V V V Eigenvalues -- 0.22118 0.22424 0.22951 0.23263 0.23624 1 1 C 1S -0.37791 -0.15565 0.11320 -0.27770 -0.00635 2 1PX 0.07998 0.01427 0.09916 -0.12331 -0.15837 3 1PY 0.13401 0.08579 -0.10646 -0.07969 -0.15044 4 1PZ 0.01056 -0.01377 -0.01895 0.00097 -0.00720 5 2 C 1S 0.37847 -0.15340 0.11164 0.27904 0.00429 6 1PX -0.07928 0.01380 0.09920 0.12379 0.15743 7 1PY 0.13444 -0.08516 0.10576 -0.07881 -0.15224 8 1PZ 0.01060 0.01380 0.01887 0.00109 -0.00747 9 3 C 1S -0.30300 -0.04431 -0.20058 0.14095 0.21787 10 1PX -0.20375 0.09201 0.01873 -0.11625 0.13247 11 1PY 0.04750 -0.24784 -0.23498 0.25058 0.15836 12 1PZ -0.01208 -0.06661 -0.01304 0.01634 0.02866 13 4 C 1S 0.18540 -0.14339 0.24101 -0.19457 0.32743 14 1PX -0.03031 -0.02031 -0.12287 0.10489 -0.18008 15 1PY -0.01220 0.02737 0.14520 -0.11458 -0.01833 16 1PZ -0.03991 0.35358 -0.05739 0.02064 -0.04361 17 5 C 1S -0.18450 -0.14317 0.23913 0.19555 -0.32743 18 1PX 0.03017 -0.02062 -0.12195 -0.10548 0.18038 19 1PY -0.01230 -0.02771 -0.14450 -0.11477 -0.01878 20 1PZ -0.03816 -0.35393 0.05732 0.02150 -0.04420 21 6 C 1S 0.30338 -0.04297 -0.20112 -0.14183 -0.21677 22 1PX 0.20370 0.09376 0.01782 0.11603 -0.13093 23 1PY 0.04669 0.24817 0.23464 0.25092 0.15788 24 1PZ -0.01237 0.06656 0.01303 0.01627 0.02851 25 7 H 1S 0.28607 0.13124 -0.20291 0.26013 0.06405 26 8 H 1S -0.28706 0.12956 -0.20146 -0.26192 -0.06148 27 9 H 1S 0.18368 0.25547 0.34774 -0.31000 -0.26483 28 10 H 1S -0.16740 0.38819 -0.22328 0.16839 -0.26739 29 11 H 1S 0.12750 -0.11094 -0.24732 -0.22048 0.27251 30 12 H 1S -0.18445 0.25489 0.34776 0.31099 0.26355 31 13 H 1S 0.16532 0.38834 -0.22189 -0.16986 0.26807 32 14 H 1S -0.12732 -0.11027 -0.24939 0.21993 -0.27268 31 32 V V Eigenvalues -- 0.24156 0.24176 1 1 C 1S -0.06159 -0.30222 2 1PX 0.43940 -0.04882 3 1PY -0.15362 0.22685 4 1PZ -0.04845 0.03544 5 2 C 1S 0.06852 -0.30037 6 1PX -0.43829 -0.05989 7 1PY -0.14781 -0.22980 8 1PZ -0.04757 -0.03654 9 3 C 1S -0.13425 0.12055 10 1PX -0.07403 0.26018 11 1PY 0.30266 0.01360 12 1PZ 0.02378 0.03608 13 4 C 1S 0.09210 0.23957 14 1PX 0.11266 -0.07121 15 1PY -0.05030 0.13404 16 1PZ 0.00161 -0.04971 17 5 C 1S -0.09789 0.23934 18 1PX -0.11099 -0.07498 19 1PY -0.04691 -0.13507 20 1PZ 0.00044 0.05008 21 6 C 1S 0.13165 0.12431 22 1PX 0.06826 0.26261 23 1PY 0.30276 -0.00717 24 1PZ 0.02457 -0.03565 25 7 H 1S -0.34018 0.31659 26 8 H 1S 0.33276 0.32443 27 9 H 1S -0.15586 -0.08356 28 10 H 1S -0.03060 -0.19159 29 11 H 1S -0.01739 -0.19704 30 12 H 1S 0.15756 -0.08053 31 13 H 1S 0.03518 -0.19254 32 14 H 1S 0.02215 -0.19505 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10376 2 1PX 0.06270 1.04214 3 1PY -0.02544 -0.03104 0.99242 4 1PZ -0.00588 -0.00722 -0.00239 1.02859 5 2 C 1S 0.26154 -0.01115 0.47045 0.05190 1.10377 6 1PX -0.01175 0.08344 -0.00237 -0.00497 0.06273 7 1PY -0.47043 0.00139 -0.66739 -0.10341 0.02536 8 1PZ -0.05192 0.00486 -0.10346 0.25523 0.00587 9 3 C 1S 0.00145 0.00692 -0.00458 0.00219 0.32142 10 1PX -0.00210 0.00873 -0.01903 -0.00818 0.42622 11 1PY 0.01013 0.00912 0.01603 0.00568 -0.27232 12 1PZ 0.00254 0.01096 0.00031 -0.00942 0.00967 13 4 C 1S -0.02508 0.01515 -0.01627 0.01731 0.00013 14 1PX -0.02167 0.00150 -0.02825 -0.00123 -0.00920 15 1PY 0.00858 -0.01959 -0.01545 -0.03517 0.00283 16 1PZ -0.00873 0.00559 -0.00470 -0.00231 0.00259 17 5 C 1S 0.00014 0.01143 -0.00316 -0.00679 -0.02507 18 1PX -0.00919 0.02707 0.01492 -0.01048 -0.02168 19 1PY -0.00282 -0.01786 0.00774 -0.00040 -0.00855 20 1PZ -0.00258 -0.00971 0.00805 -0.06766 0.00872 21 6 C 1S 0.32145 -0.44524 -0.25123 0.00884 0.00146 22 1PX 0.42656 -0.40292 -0.33496 0.09379 -0.00211 23 1PY 0.27180 -0.33554 -0.06035 -0.08031 -0.01013 24 1PZ -0.00975 0.09533 -0.07994 0.93342 -0.00254 25 7 H 1S 0.57196 0.70699 -0.35466 -0.10629 -0.01844 26 8 H 1S -0.01844 0.00234 -0.02390 0.00363 0.57197 27 9 H 1S 0.04852 -0.00214 0.07671 0.01202 -0.01903 28 10 H 1S 0.00326 -0.00082 0.00250 -0.00506 0.01122 29 11 H 1S 0.03142 -0.02963 -0.02996 0.06738 0.00739 30 12 H 1S -0.01902 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1S 0.85855 26 8 H 1S 0.85855 27 9 H 1S 0.86605 28 10 H 1S 0.85620 29 11 H 1S 0.86505 30 12 H 1S 0.86605 31 13 H 1S 0.85621 32 14 H 1S 0.86506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257099 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257120 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130092 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858549 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866053 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856202 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866050 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856208 0.000000 14 H 0.000000 0.865055 Mulliken charges: 1 1 C -0.166912 2 C -0.166925 3 C -0.130131 4 C -0.257099 5 C -0.257120 6 C -0.130092 7 H 0.141451 8 H 0.141447 9 H 0.133947 10 H 0.143798 11 H 0.134951 12 H 0.133950 13 H 0.143792 14 H 0.134945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025461 2 C -0.025478 3 C 0.003816 4 C 0.021644 5 C 0.021623 6 C 0.003858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7500 Y= 0.0005 Z= -0.0003 Tot= 0.7500 N-N= 1.329156929610D+02 E-N=-2.262948085340D+02 KE=-1.967768479331D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075244 -1.083159 2 O -0.951009 -0.960726 3 O -0.947131 -0.948062 4 O -0.796323 -0.790568 5 O -0.758378 -0.750729 6 O -0.632462 -0.618362 7 O -0.606737 -0.625547 8 O -0.556753 -0.567586 9 O -0.531739 -0.461635 10 O -0.512111 -0.499107 11 O -0.486548 -0.475870 12 O -0.464950 -0.475933 13 O -0.429296 -0.414604 14 O -0.413638 -0.410180 15 O -0.411977 -0.412555 16 O -0.324104 -0.344218 17 V 0.021336 -0.265263 18 V 0.079944 -0.225132 19 V 0.146800 -0.177245 20 V 0.154945 -0.185533 21 V 0.170081 -0.184978 22 V 0.180731 -0.164202 23 V 0.201152 -0.229356 24 V 0.210974 -0.180472 25 V 0.212586 -0.223156 26 V 0.221176 -0.227995 27 V 0.224237 -0.209712 28 V 0.229508 -0.228392 29 V 0.232631 -0.218908 30 V 0.236241 -0.211668 31 V 0.241560 -0.159658 32 V 0.241757 -0.195364 Total kinetic energy from orbitals=-1.967768479331D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C6H8|PTH115|05-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-4.4131987851,1.0606117668,-0 .1099962073|C,-2.9579165901,0.9910391027,0.0397398528|C,-2.2157537153, 2.1094843333,0.031282055|C,-2.8283275164,3.4668832054,-0.1647109635|C, -4.3194894988,3.524834767,0.2162149799|C,-5.0513633535,2.2396326467,-0 .0447401641|H,-4.937494356,0.1228122922,-0.2762523654|H,-2.5207790364, 0.0027241078,0.1584504475|H,-1.1340275077,2.0914774703,0.1348878145|H, -2.7058811578,3.7472699379,-1.2339001711|H,-4.8048165173,4.3607057009, -0.3237147597|H,-6.130121042,2.3244058087,-0.1464747084|H,-4.418410263 ,3.7629388879,1.2977888479|H,-2.2704018407,4.2279684722,0.4143854822|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0310464|RMSD=8.494e-009|RMSF=7 .456e-005|Dipole=0.0133539,0.2946935,0.0071397|PG=C01 [X(C6H8)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:48:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.4131987851,1.0606117668,-0.1099962073 C,0,-2.9579165901,0.9910391027,0.0397398528 C,0,-2.2157537153,2.1094843333,0.031282055 C,0,-2.8283275164,3.4668832054,-0.1647109635 C,0,-4.3194894988,3.524834767,0.2162149799 C,0,-5.0513633535,2.2396326467,-0.0447401641 H,0,-4.937494356,0.1228122922,-0.2762523654 H,0,-2.5207790364,0.0027241078,0.1584504475 H,0,-1.1340275077,2.0914774703,0.1348878145 H,0,-2.7058811578,3.7472699379,-1.2339001711 H,0,-4.8048165173,4.3607057009,-0.3237147597 H,0,-6.130121042,2.3244058087,-0.1464747084 H,0,-4.418410263,3.7629388879,1.2977888479 H,0,-2.2704018407,4.2279684722,0.4143854822 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4646 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3422 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5021 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5401 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1072 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5018 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1119 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6088 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9897 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4013 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6073 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9922 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4003 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.8916 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.4049 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6784 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3648 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.962 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.3311 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5667 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.4301 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9057 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3689 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.4031 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5595 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.3481 calculate D2E/DX2 analytically ! ! A20 A(11,5,13) 105.8853 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 121.9008 calculate D2E/DX2 analytically ! ! A22 A(1,6,12) 122.4029 calculate D2E/DX2 analytically ! ! A23 A(5,6,12) 115.6713 calculate D2E/DX2 analytically ! ! A24 L(6,5,13,4,-1) 222.9284 calculate D2E/DX2 analytically ! ! A25 L(6,5,13,4,-2) 239.2925 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.661 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.185 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.1897 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -10.9642 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5612 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6622 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.5963 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.4953 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5759 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.6767 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.5865 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.4857 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4512 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -98.1203 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) 146.5798 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -158.3279 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) 80.1006 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) -35.1994 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6879 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) -156.3157 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) 88.0196 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) 87.9805 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -35.6473 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) -151.3119 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -156.311 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) 80.0612 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -35.6035 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4395 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.3394 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) 146.5485 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) -35.2303 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 -4.413199 1.060612 -0.109996 2 6 0 -2.957917 0.991039 0.039740 3 6 0 -2.215754 2.109484 0.031282 4 6 0 -2.828328 3.466883 -0.164711 5 6 0 -4.319489 3.524835 0.216215 6 6 0 -5.051363 2.239633 -0.044740 7 1 0 -4.937494 0.122812 -0.276252 8 1 0 -2.520779 0.002724 0.158450 9 1 0 -1.134028 2.091477 0.134888 10 1 0 -2.705881 3.747270 -1.233900 11 1 0 -4.804817 4.360706 -0.323715 12 1 0 -6.130121 2.324406 -0.146475 13 1 0 -4.418410 3.762939 1.297789 14 1 0 -2.270402 4.227968 0.414385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464619 0.000000 3 C 2.439028 1.342310 0.000000 4 C 2.881832 2.487649 1.502062 0.000000 5 C 2.487487 2.881865 2.542267 1.540139 0.000000 6 C 1.342238 2.438984 2.839613 2.542130 1.501826 7 H 1.087196 2.184582 3.383684 3.955229 3.492594 8 H 2.184592 1.087174 2.132522 3.492766 3.955245 9 H 3.446102 2.132273 1.086826 2.202760 3.494037 10 H 3.375830 3.046718 2.126794 1.112104 2.180835 11 H 3.330114 3.859766 3.449241 2.175019 1.107134 12 H 2.132212 3.446074 3.924291 3.493913 2.202490 13 H 3.047041 3.376264 3.031443 2.180577 1.111882 14 H 3.859884 3.330277 2.153539 1.107197 2.175415 6 7 8 9 10 6 C 0.000000 7 H 2.132485 0.000000 8 H 3.383623 2.458435 0.000000 9 H 3.924250 4.302446 2.507294 0.000000 10 H 3.031231 4.362784 3.999316 2.661945 0.000000 11 H 2.153500 4.240235 4.943816 4.339862 2.368601 12 H 1.086855 2.507232 4.302387 5.009428 3.864254 13 H 2.126846 3.999697 4.363291 3.864362 3.056542 14 H 3.449351 4.943953 4.240387 2.435992 1.771316 11 12 13 14 11 H 0.000000 12 H 2.436055 0.000000 13 H 1.770850 2.661809 0.000000 14 H 2.643042 4.339994 2.368669 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 1.270730 -0.728650 -0.080444 2 6 0 1.271677 0.727110 0.080394 3 6 0 0.121818 1.418939 0.048863 4 6 0 -1.201699 0.748220 -0.184863 5 6 0 -1.202503 -0.746887 0.184842 6 6 0 0.120069 -1.418995 -0.048728 7 1 0 2.234769 -1.209528 -0.226662 8 1 0 2.236309 1.206774 0.226529 9 1 0 0.089048 2.499583 0.159884 10 1 0 -1.460862 0.866194 -1.259894 11 1 0 -2.002374 -1.264735 -0.378884 12 1 0 0.085981 -2.499651 -0.159522 13 1 0 -1.462512 -0.864468 1.259482 14 1 0 -2.000913 1.267411 0.378681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0841878 5.0088411 2.6466588 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.401331419864 -1.376948950345 -0.152017311922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.403121471890 1.374039139564 0.151922434930 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.230203217704 2.681406699732 0.092338261098 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.270882442722 1.413930195729 -0.349340861447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.272401320513 -1.411412109847 0.349301296910 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.226897850987 -2.681512527326 -0.092081760512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.223101261944 -2.285676700076 -0.428329902298 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.226011984097 2.280472658460 0.428076982284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.168276867126 4.723527165565 0.302136231208 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.760629918302 1.636868822243 -2.380855301029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.783937846753 -2.390002640272 -0.715986792522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.162480764304 -4.723656151558 -0.301453421629 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.763746240625 -1.633607305618 2.380076719852 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.781178055053 2.395059466210 0.715603129794 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9156929610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310464072396E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.23D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.18D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=2.80D-08 Max=1.58D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=2.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) Virtual (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 -- -1.07524 -0.95101 -0.94713 -0.79632 -0.75838 Alpha occ. eigenvalues -- -0.63246 -0.60674 -0.55675 -0.53174 -0.51211 Alpha occ. eigenvalues -- -0.48655 -0.46495 -0.42930 -0.41364 -0.41198 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14680 0.15495 0.17008 Alpha virt. eigenvalues -- 0.18073 0.20115 0.21097 0.21259 0.22118 Alpha virt. eigenvalues -- 0.22424 0.22951 0.23263 0.23624 0.24156 Alpha virt. eigenvalues -- 0.24176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07524 -0.95101 -0.94713 -0.79632 -0.75838 1 1 C 1S 0.34923 0.41018 0.27007 0.27988 -0.21049 2 1PX -0.12157 0.01957 -0.11021 0.00429 -0.23661 3 1PY 0.04474 0.07182 -0.18243 -0.17512 -0.24185 4 1PZ 0.01268 0.00811 -0.00240 -0.02988 -0.01006 5 2 C 1S 0.34911 0.41194 -0.26744 -0.28010 -0.21033 6 1PX -0.12156 0.01872 0.11017 -0.00468 -0.23629 7 1PY -0.04466 -0.07064 -0.18301 -0.17501 0.24224 8 1PZ -0.01266 -0.00809 -0.00247 -0.02988 0.01012 9 3 C 1S 0.36445 0.07262 -0.47000 -0.02798 0.36316 10 1PX 0.00555 0.23043 -0.03304 -0.31087 -0.01517 11 1PY -0.12125 -0.02943 0.00383 0.01237 0.14833 12 1PZ -0.01141 0.01586 0.00731 -0.04999 0.01078 13 4 C 1S 0.37233 -0.39132 -0.23120 0.36248 -0.14245 14 1PX 0.08387 0.07849 -0.08262 -0.03376 0.18523 15 1PY -0.05446 0.07315 -0.14005 0.19060 0.16060 16 1PZ 0.02391 -0.01458 -0.00017 -0.05629 0.00514 17 5 C 1S 0.37253 -0.39307 0.22827 -0.36228 -0.14231 18 1PX 0.08397 0.07790 0.08300 0.03408 0.18513 19 1PY 0.05427 -0.07220 -0.14070 0.19055 -0.16090 20 1PZ -0.02391 0.01455 -0.00005 -0.05632 -0.00514 21 6 C 1S 0.36472 0.06939 0.47031 0.02813 0.36311 22 1PX 0.00566 0.23038 0.03462 0.31081 -0.01552 23 1PY 0.12127 0.02912 0.00391 0.01198 -0.14831 24 1PZ 0.01140 -0.01594 0.00718 -0.05000 -0.01073 25 7 H 1S 0.10389 0.18131 0.11527 0.17461 -0.15809 26 8 H 1S 0.10385 0.18206 -0.11409 -0.17478 -0.15798 27 9 H 1S 0.11474 0.01616 -0.21439 -0.00141 0.25552 28 10 H 1S 0.14661 -0.17380 -0.10067 0.20738 -0.08253 29 11 H 1S 0.13646 -0.19345 0.10651 -0.21092 -0.09702 30 12 H 1S 0.11484 0.01468 0.21445 0.00148 0.25549 31 13 H 1S 0.14670 -0.17466 0.09936 -0.20735 -0.08256 32 14 H 1S 0.13635 -0.19258 -0.10796 0.21102 -0.09703 6 7 8 9 10 O O O O O Eigenvalues -- -0.63246 -0.60674 -0.55675 -0.53174 -0.51211 1 1 C 1S 0.04107 0.20915 -0.11572 -0.00205 0.03960 2 1PX 0.32140 0.14038 -0.16131 -0.22091 -0.29773 3 1PY -0.18874 -0.10378 0.03941 -0.33070 0.01679 4 1PZ -0.03531 0.02572 0.15478 -0.04159 0.04538 5 2 C 1S 0.04082 -0.20918 0.11573 -0.00185 -0.03966 6 1PX 0.32148 -0.14103 0.16147 -0.22032 0.29798 7 1PY 0.18818 -0.10374 0.03899 0.33104 0.01676 8 1PZ 0.03530 0.02569 0.15469 0.04172 0.04549 9 3 C 1S 0.03078 0.20390 -0.12616 -0.02752 -0.06121 10 1PX 0.01843 -0.12276 -0.03444 0.40115 -0.02306 11 1PY 0.34724 0.17802 -0.07067 -0.04432 0.46609 12 1PZ 0.03102 0.10284 0.16494 0.07995 0.03285 13 4 C 1S 0.01641 -0.15884 0.09270 0.00268 -0.04638 14 1PX -0.23727 0.13165 -0.17389 -0.28013 -0.16769 15 1PY 0.14485 0.01440 0.13036 -0.28176 -0.01831 16 1PZ -0.01253 0.31039 0.38920 0.05222 -0.11699 17 5 C 1S 0.01651 0.15872 -0.09265 0.00249 0.04649 18 1PX -0.23764 -0.13159 0.17414 -0.27990 0.16775 19 1PY -0.14454 0.01482 0.12987 0.28219 -0.01795 20 1PZ 0.01286 0.31042 0.38934 -0.05208 -0.11733 21 6 C 1S 0.03055 -0.20387 0.12616 -0.02738 0.06118 22 1PX 0.01822 0.12315 0.03413 0.40132 0.02367 23 1PY -0.34718 0.17821 -0.07066 0.04343 0.46603 24 1PZ -0.03089 0.10283 0.16511 -0.07998 0.03259 25 7 H 1S 0.26180 0.21515 -0.18728 -0.03755 -0.18062 26 8 H 1S 0.26155 -0.21552 0.18728 -0.03730 0.18085 27 9 H 1S 0.24153 0.23244 -0.10357 -0.05379 0.31622 28 10 H 1S 0.06563 -0.29272 -0.17919 -0.00813 0.08655 29 11 H 1S 0.16308 0.02836 -0.31707 0.07117 -0.01692 30 12 H 1S 0.24135 -0.23264 0.10355 -0.05344 -0.31620 31 13 H 1S 0.06600 0.29271 0.17920 -0.00798 -0.08684 32 14 H 1S 0.16308 -0.02858 0.31704 0.07122 0.01689 11 12 13 14 15 O O O O O Eigenvalues -- -0.48655 -0.46495 -0.42930 -0.41364 -0.41198 1 1 C 1S 0.06572 0.00488 -0.03303 -0.01177 0.01106 2 1PX -0.23789 0.01026 -0.29548 0.02660 0.07520 3 1PY 0.27273 0.14458 -0.01397 -0.32654 -0.06826 4 1PZ 0.05068 -0.08848 0.02184 -0.06444 0.54089 5 2 C 1S 0.06570 0.00491 0.03302 -0.01164 -0.01120 6 1PX -0.23786 0.00973 0.29554 0.02823 -0.07492 7 1PY -0.27240 -0.14459 -0.01502 0.32718 -0.06468 8 1PZ -0.05068 0.08842 0.02178 0.05864 0.54152 9 3 C 1S -0.01145 0.02649 0.02623 0.00303 0.02376 10 1PX 0.09272 -0.09888 -0.36462 -0.05704 -0.03245 11 1PY 0.03123 0.04002 -0.08547 -0.30962 -0.05940 12 1PZ -0.00212 0.22096 -0.07288 0.00084 0.37221 13 4 C 1S -0.08631 0.00592 0.01227 0.00231 0.01458 14 1PX -0.30826 -0.02585 0.39000 0.05574 0.04417 15 1PY 0.36777 -0.09149 0.02933 0.38126 -0.04208 16 1PZ -0.04582 0.48274 0.01738 0.11265 -0.15168 17 5 C 1S -0.08627 0.00590 -0.01233 0.00255 -0.01454 18 1PX -0.30863 -0.02549 -0.38978 0.05514 -0.04364 19 1PY -0.36745 0.09155 0.03037 -0.38080 -0.04617 20 1PZ 0.04553 -0.48259 0.01718 -0.11096 -0.15295 21 6 C 1S -0.01137 0.02645 -0.02614 0.00318 -0.02373 22 1PX 0.09277 -0.09916 0.36428 -0.05646 0.03179 23 1PY -0.03094 -0.04017 -0.08640 0.31022 -0.05604 24 1PZ 0.00205 -0.22093 -0.07302 -0.00505 0.37221 25 7 H 1S -0.22451 -0.03011 -0.24251 0.14782 0.02845 26 8 H 1S -0.22426 -0.03035 0.24231 0.14843 -0.02686 27 9 H 1S 0.01817 0.07128 -0.05344 -0.27218 -0.00229 28 10 H 1S 0.07152 -0.36241 -0.07742 -0.06859 0.11853 29 11 H 1S 0.23865 0.17568 0.20888 0.16631 0.10697 30 12 H 1S 0.01791 0.07144 0.05394 -0.27218 -0.00065 31 13 H 1S 0.07145 -0.36227 0.07733 -0.06713 -0.11930 32 14 H 1S 0.23861 0.17582 -0.20917 0.16713 -0.10509 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14680 0.15495 1 1 C 1S 0.00148 -0.00109 -0.00030 0.04327 0.01230 2 1PX -0.03040 -0.04219 0.05705 0.01200 0.11561 3 1PY 0.04747 0.04450 -0.05958 0.20506 0.01842 4 1PZ -0.41931 -0.41477 0.54851 0.00417 -0.02021 5 2 C 1S 0.00149 0.00109 -0.00027 -0.04328 0.01230 6 1PX -0.03042 0.04219 0.05706 -0.01144 0.11577 7 1PY -0.04745 0.04449 0.05948 0.20501 -0.01907 8 1PZ 0.41938 -0.41483 -0.54847 0.00418 0.02021 9 3 C 1S -0.01019 -0.00177 0.00824 -0.08925 -0.18869 10 1PX -0.04701 -0.06794 -0.02724 0.12048 0.39955 11 1PY -0.04319 -0.05697 -0.04903 0.16522 0.15481 12 1PZ 0.50399 0.54968 0.42508 0.07068 0.04838 13 4 C 1S -0.01283 0.02400 -0.00914 -0.11137 0.13914 14 1PX 0.01438 0.00085 0.00358 0.12651 0.41419 15 1PY 0.04027 -0.04862 0.02001 0.57385 0.12447 16 1PZ -0.16647 -0.01307 -0.00303 -0.07653 0.07905 17 5 C 1S -0.01286 -0.02400 -0.00913 0.11159 0.13836 18 1PX 0.01434 -0.00092 0.00357 -0.12457 0.41346 19 1PY -0.04029 -0.04864 -0.02004 0.57368 -0.12690 20 1PZ 0.16649 -0.01305 0.00300 -0.07673 -0.07821 21 6 C 1S -0.01017 0.00176 0.00825 0.08869 -0.18852 22 1PX -0.04702 0.06789 -0.02720 -0.11916 0.39896 23 1PY 0.04316 -0.05694 0.04898 0.16500 -0.15554 24 1PZ -0.50393 0.54963 -0.42514 0.07048 -0.04854 25 7 H 1S 0.01084 -0.01361 -0.01835 0.07495 -0.16274 26 8 H 1S 0.01085 0.01363 -0.01835 -0.07533 -0.16267 27 9 H 1S 0.00314 0.00768 -0.00701 -0.15712 0.00730 28 10 H 1S 0.15995 0.08545 0.07686 -0.01961 0.07004 29 11 H 1S -0.08605 0.05958 -0.04038 0.08630 0.14274 30 12 H 1S 0.00315 -0.00767 -0.00705 0.15729 0.00667 31 13 H 1S 0.15993 -0.08547 0.07689 0.01987 0.06957 32 14 H 1S -0.08597 -0.05952 -0.04030 -0.08574 0.14307 21 22 23 24 25 V V V V V Eigenvalues -- 0.17008 0.18073 0.20115 0.21097 0.21259 1 1 C 1S 0.18584 0.15584 -0.06299 -0.16907 -0.05078 2 1PX -0.05155 0.11421 0.06034 0.32129 -0.29264 3 1PY 0.35235 0.42421 -0.02588 0.10182 0.00579 4 1PZ 0.05433 0.03673 0.01399 -0.01568 0.05763 5 2 C 1S -0.18583 -0.15586 0.06297 -0.16946 -0.05045 6 1PX 0.05164 -0.11332 -0.06031 0.32148 -0.29278 7 1PY 0.35234 0.42432 -0.02583 -0.10240 -0.00536 8 1PZ 0.05427 0.03679 0.01399 0.01566 -0.05757 9 3 C 1S -0.10610 0.13935 0.01512 0.23588 -0.28128 10 1PX 0.18748 -0.33379 -0.09106 0.13859 -0.06983 11 1PY 0.14750 0.02724 0.02014 -0.30062 -0.07692 12 1PZ 0.00209 -0.02520 -0.07171 0.00334 0.01937 13 4 C 1S 0.25659 -0.10108 -0.04445 -0.14631 -0.05494 14 1PX 0.26835 -0.26683 -0.21440 0.00318 0.16323 15 1PY -0.24442 -0.10125 0.07852 -0.12486 -0.05969 16 1PZ 0.20739 -0.11149 0.38275 -0.21869 -0.18979 17 5 C 1S -0.25677 0.10129 0.04420 -0.14640 -0.05492 18 1PX -0.26943 0.26726 0.21442 0.00313 0.16333 19 1PY -0.24401 -0.10168 0.07830 0.12470 0.05928 20 1PZ 0.20725 -0.11138 0.38245 0.21891 0.18996 21 6 C 1S 0.10632 -0.13948 -0.01501 0.23561 -0.28113 22 1PX -0.18804 0.33441 0.09106 0.13846 -0.06944 23 1PY 0.14794 0.02672 0.02001 0.30040 0.07707 24 1PZ 0.00215 -0.02532 -0.07173 -0.00342 -0.01948 25 7 H 1S 0.08304 -0.04909 -0.01340 -0.10749 0.29851 26 8 H 1S -0.08265 0.04875 0.01337 -0.10735 0.29834 27 9 H 1S -0.06623 -0.17853 -0.02604 0.10530 0.27688 28 10 H 1S 0.12360 -0.10230 0.37318 -0.10097 -0.11018 29 11 H 1S 0.00301 0.00078 0.37025 0.27308 0.26659 30 12 H 1S 0.06626 0.17852 0.02594 0.10546 0.27681 31 13 H 1S -0.12361 0.10228 -0.37270 -0.10116 -0.11028 32 14 H 1S -0.00346 -0.00050 -0.37017 0.27309 0.26654 26 27 28 29 30 V V V V V Eigenvalues -- 0.22118 0.22424 0.22951 0.23263 0.23624 1 1 C 1S -0.37791 -0.15565 0.11320 -0.27770 -0.00635 2 1PX 0.07998 0.01427 0.09916 -0.12331 -0.15837 3 1PY 0.13401 0.08579 -0.10646 -0.07969 -0.15044 4 1PZ 0.01056 -0.01377 -0.01895 0.00097 -0.00720 5 2 C 1S 0.37847 -0.15340 0.11164 0.27904 0.00429 6 1PX -0.07928 0.01380 0.09920 0.12379 0.15743 7 1PY 0.13444 -0.08516 0.10576 -0.07881 -0.15224 8 1PZ 0.01060 0.01380 0.01887 0.00109 -0.00747 9 3 C 1S -0.30300 -0.04431 -0.20058 0.14095 0.21787 10 1PX -0.20375 0.09201 0.01873 -0.11625 0.13247 11 1PY 0.04750 -0.24784 -0.23498 0.25058 0.15836 12 1PZ -0.01208 -0.06661 -0.01304 0.01634 0.02866 13 4 C 1S 0.18540 -0.14339 0.24101 -0.19457 0.32743 14 1PX -0.03031 -0.02031 -0.12287 0.10489 -0.18008 15 1PY -0.01220 0.02737 0.14520 -0.11458 -0.01833 16 1PZ -0.03991 0.35358 -0.05739 0.02064 -0.04361 17 5 C 1S -0.18450 -0.14317 0.23913 0.19555 -0.32743 18 1PX 0.03017 -0.02062 -0.12195 -0.10548 0.18038 19 1PY -0.01230 -0.02771 -0.14450 -0.11477 -0.01878 20 1PZ -0.03816 -0.35393 0.05732 0.02150 -0.04420 21 6 C 1S 0.30338 -0.04297 -0.20112 -0.14183 -0.21677 22 1PX 0.20370 0.09376 0.01782 0.11603 -0.13093 23 1PY 0.04669 0.24817 0.23464 0.25092 0.15788 24 1PZ -0.01237 0.06656 0.01303 0.01627 0.02851 25 7 H 1S 0.28607 0.13124 -0.20291 0.26013 0.06405 26 8 H 1S -0.28707 0.12956 -0.20146 -0.26192 -0.06148 27 9 H 1S 0.18368 0.25547 0.34774 -0.31000 -0.26483 28 10 H 1S -0.16740 0.38819 -0.22328 0.16839 -0.26739 29 11 H 1S 0.12750 -0.11094 -0.24732 -0.22048 0.27251 30 12 H 1S -0.18445 0.25489 0.34776 0.31099 0.26355 31 13 H 1S 0.16532 0.38834 -0.22189 -0.16986 0.26807 32 14 H 1S -0.12732 -0.11027 -0.24939 0.21993 -0.27268 31 32 V V Eigenvalues -- 0.24156 0.24176 1 1 C 1S -0.06159 -0.30222 2 1PX 0.43940 -0.04882 3 1PY -0.15362 0.22685 4 1PZ -0.04845 0.03544 5 2 C 1S 0.06852 -0.30037 6 1PX -0.43829 -0.05989 7 1PY -0.14781 -0.22980 8 1PZ -0.04757 -0.03654 9 3 C 1S -0.13425 0.12055 10 1PX -0.07403 0.26018 11 1PY 0.30266 0.01360 12 1PZ 0.02378 0.03608 13 4 C 1S 0.09210 0.23957 14 1PX 0.11266 -0.07121 15 1PY -0.05030 0.13404 16 1PZ 0.00161 -0.04971 17 5 C 1S -0.09789 0.23934 18 1PX -0.11099 -0.07498 19 1PY -0.04691 -0.13507 20 1PZ 0.00044 0.05008 21 6 C 1S 0.13165 0.12431 22 1PX 0.06826 0.26261 23 1PY 0.30276 -0.00717 24 1PZ 0.02457 -0.03565 25 7 H 1S -0.34018 0.31659 26 8 H 1S 0.33276 0.32443 27 9 H 1S -0.15586 -0.08356 28 10 H 1S -0.03060 -0.19159 29 11 H 1S -0.01739 -0.19704 30 12 H 1S 0.15757 -0.08053 31 13 H 1S 0.03518 -0.19254 32 14 H 1S 0.02215 -0.19505 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10376 2 1PX 0.06270 1.04214 3 1PY -0.02544 -0.03104 0.99242 4 1PZ -0.00588 -0.00722 -0.00239 1.02859 5 2 C 1S 0.26154 -0.01115 0.47045 0.05190 1.10377 6 1PX -0.01175 0.08344 -0.00237 -0.00497 0.06273 7 1PY -0.47043 0.00139 -0.66739 -0.10341 0.02536 8 1PZ -0.05192 0.00486 -0.10346 0.25523 0.00587 9 3 C 1S 0.00145 0.00692 -0.00458 0.00219 0.32142 10 1PX -0.00210 0.00873 -0.01903 -0.00818 0.42622 11 1PY 0.01013 0.00912 0.01603 0.00568 -0.27232 12 1PZ 0.00254 0.01096 0.00031 -0.00942 0.00967 13 4 C 1S -0.02508 0.01515 -0.01627 0.01731 0.00013 14 1PX -0.02167 0.00150 -0.02825 -0.00123 -0.00920 15 1PY 0.00858 -0.01959 -0.01545 -0.03517 0.00283 16 1PZ -0.00873 0.00559 -0.00470 -0.00231 0.00259 17 5 C 1S 0.00014 0.01143 -0.00316 -0.00679 -0.02507 18 1PX -0.00919 0.02707 0.01492 -0.01048 -0.02168 19 1PY -0.00282 -0.01786 0.00774 -0.00040 -0.00855 20 1PZ -0.00258 -0.00971 0.00805 -0.06766 0.00872 21 6 C 1S 0.32145 -0.44524 -0.25123 0.00884 0.00146 22 1PX 0.42656 -0.40292 -0.33496 0.09379 -0.00211 23 1PY 0.27180 -0.33554 -0.06035 -0.08031 -0.01013 24 1PZ -0.00975 0.09533 -0.07994 0.93342 -0.00254 25 7 H 1S 0.57196 0.70699 -0.35466 -0.10629 -0.01844 26 8 H 1S -0.01844 0.00234 -0.02390 0.00363 0.57197 27 9 H 1S 0.04852 -0.00214 0.07671 0.01202 -0.01903 28 10 H 1S 0.00326 -0.00082 0.00250 -0.00506 0.01122 29 11 H 1S 0.03142 -0.02963 -0.02996 0.06738 0.00739 30 12 H 1S -0.01902 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1S 0.85855 26 8 H 1S 0.85855 27 9 H 1S 0.86605 28 10 H 1S 0.85620 29 11 H 1S 0.86505 30 12 H 1S 0.86605 31 13 H 1S 0.85621 32 14 H 1S 0.86506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257099 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257120 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130092 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858549 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866053 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856202 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866050 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856208 0.000000 14 H 0.000000 0.865055 Mulliken charges: 1 1 C -0.166912 2 C -0.166925 3 C -0.130131 4 C -0.257099 5 C -0.257120 6 C -0.130092 7 H 0.141451 8 H 0.141447 9 H 0.133947 10 H 0.143798 11 H 0.134951 12 H 0.133950 13 H 0.143792 14 H 0.134945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025461 2 C -0.025478 3 C 0.003816 4 C 0.021644 5 C 0.021623 6 C 0.003858 APT charges: 1 1 C -0.193158 2 C -0.193192 3 C -0.114457 4 C -0.292134 5 C -0.292346 6 C -0.114379 7 H 0.161468 8 H 0.161462 9 H 0.156636 10 H 0.141402 11 H 0.140316 12 H 0.156638 13 H 0.141466 14 H 0.140282 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031691 2 C -0.031730 3 C 0.042178 4 C -0.010450 5 C -0.010564 6 C 0.042258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7500 Y= 0.0005 Z= -0.0003 Tot= 0.7500 N-N= 1.329156929610D+02 E-N=-2.262948085356D+02 KE=-1.967768479310D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075244 -1.083159 2 O -0.951009 -0.960726 3 O -0.947131 -0.948062 4 O -0.796323 -0.790568 5 O -0.758378 -0.750729 6 O -0.632462 -0.618362 7 O -0.606737 -0.625547 8 O -0.556753 -0.567586 9 O -0.531739 -0.461635 10 O -0.512111 -0.499107 11 O -0.486548 -0.475870 12 O -0.464950 -0.475933 13 O -0.429296 -0.414604 14 O -0.413638 -0.410180 15 O -0.411977 -0.412555 16 O -0.324104 -0.344218 17 V 0.021336 -0.265263 18 V 0.079944 -0.225132 19 V 0.146800 -0.177245 20 V 0.154945 -0.185533 21 V 0.170081 -0.184978 22 V 0.180731 -0.164202 23 V 0.201152 -0.229356 24 V 0.210974 -0.180472 25 V 0.212586 -0.223156 26 V 0.221176 -0.227995 27 V 0.224237 -0.209712 28 V 0.229508 -0.228392 29 V 0.232631 -0.218908 30 V 0.236241 -0.211668 31 V 0.241560 -0.159658 32 V 0.241757 -0.195364 Total kinetic energy from orbitals=-1.967768479310D+01 Exact polarizability: 58.328 0.000 57.137 -0.002 0.109 20.315 Approx polarizability: 45.759 -0.004 38.539 -0.002 0.679 13.665 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 --- -10.4674 -7.0866 -4.6059 0.0032 0.0057 0.1469 Low frequencies --- 119.0475 268.1359 437.6846 Diagonal vibrational polarizability: 2.9639450 2.0013532 7.3867527 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 -- 119.0380 268.1359 437.6846 Red. masses -- 1.7153 2.1095 1.9537 Frc consts -- 0.0143 0.0894 0.2205 IR Inten -- 0.4889 0.3615 0.1425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 0.01 -0.01 0.12 0.01 -0.02 0.17 2 6 -0.02 -0.01 0.08 -0.01 -0.01 0.12 0.01 0.02 -0.17 3 6 -0.02 0.00 0.06 0.01 0.00 -0.18 -0.02 -0.01 0.12 4 6 0.03 -0.04 -0.14 -0.03 0.00 0.05 0.00 -0.01 0.00 5 6 0.03 0.04 0.14 0.03 0.00 0.05 0.00 0.01 0.00 6 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 -0.02 0.01 -0.12 7 1 -0.03 0.03 -0.22 0.03 0.00 0.18 0.04 -0.08 0.55 8 1 -0.03 -0.03 0.23 -0.03 0.00 0.18 0.04 0.08 -0.55 9 1 -0.05 -0.02 0.17 0.04 0.04 -0.49 -0.03 -0.02 0.21 10 1 0.28 -0.25 -0.22 -0.29 0.03 0.12 0.21 -0.04 -0.06 11 1 -0.12 -0.04 0.42 -0.10 0.00 0.26 -0.12 0.01 0.18 12 1 -0.05 0.02 -0.17 -0.04 0.04 -0.49 -0.03 0.02 -0.21 13 1 0.28 0.25 0.22 0.29 0.03 0.12 0.21 0.04 0.06 14 1 -0.12 0.04 -0.42 0.10 0.00 0.26 -0.12 -0.01 -0.18 4 5 6 A A A Frequencies -- 493.8274 550.5280 711.4108 Red. masses -- 3.7224 5.9340 1.3265 Frc consts -- 0.5348 1.0596 0.3956 IR Inten -- 7.3514 0.4995 88.3102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.14 0.02 -0.22 -0.03 0.01 0.07 -0.05 0.02 2 6 0.15 0.14 0.02 -0.22 0.03 -0.01 -0.07 -0.05 0.01 3 6 0.11 0.05 -0.03 0.00 0.37 0.01 -0.03 0.03 0.01 4 6 0.17 -0.17 0.06 0.19 0.05 0.04 -0.01 0.03 0.06 5 6 -0.17 -0.17 0.06 0.19 -0.05 -0.04 0.01 0.03 0.06 6 6 -0.11 0.05 -0.03 0.00 -0.37 -0.01 0.03 0.03 0.01 7 1 -0.20 0.06 -0.10 -0.09 0.19 0.07 0.06 0.01 -0.26 8 1 0.20 0.06 -0.10 -0.09 -0.19 -0.07 -0.06 0.01 -0.26 9 1 -0.05 0.06 -0.26 0.06 0.36 -0.12 0.08 0.07 -0.36 10 1 0.34 -0.31 -0.02 0.23 0.01 0.02 0.30 -0.20 -0.07 11 1 -0.13 -0.05 -0.12 0.05 0.15 -0.02 0.19 0.10 -0.30 12 1 0.05 0.06 -0.26 0.06 -0.36 0.12 -0.08 0.07 -0.36 13 1 -0.34 -0.31 -0.02 0.23 -0.01 -0.02 -0.30 -0.19 -0.07 14 1 0.13 -0.05 -0.12 0.05 -0.15 0.02 -0.19 0.10 -0.30 7 8 9 A A A Frequencies -- 794.8288 824.5817 897.5215 Red. masses -- 1.4083 1.2476 3.1197 Frc consts -- 0.5242 0.4998 1.4806 IR Inten -- 38.1083 1.2274 2.3225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.05 0.01 0.01 -0.06 0.15 -0.09 0.00 2 6 0.05 0.03 0.05 0.01 -0.01 0.06 -0.15 -0.09 0.00 3 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 0.18 0.05 4 6 -0.03 0.01 -0.06 -0.02 0.00 0.06 0.13 -0.09 -0.06 5 6 0.03 0.01 -0.06 -0.02 0.00 -0.06 -0.13 -0.09 -0.06 6 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 0.18 0.05 7 1 -0.10 0.10 -0.54 0.02 -0.02 0.16 0.11 -0.09 -0.19 8 1 0.10 0.10 -0.54 0.02 0.02 -0.16 -0.11 -0.09 -0.19 9 1 -0.01 -0.02 -0.27 0.07 0.05 -0.60 0.04 0.17 -0.05 10 1 -0.11 0.26 0.01 0.23 -0.01 -0.02 -0.09 0.23 0.06 11 1 -0.01 -0.09 0.11 -0.14 -0.01 0.14 -0.26 -0.27 0.34 12 1 0.01 -0.02 -0.27 0.07 -0.05 0.60 -0.04 0.17 -0.06 13 1 0.11 0.26 0.01 0.22 0.01 0.02 0.09 0.23 0.06 14 1 0.01 -0.09 0.11 -0.14 0.01 -0.14 0.26 -0.27 0.34 10 11 12 A A A Frequencies -- 949.3281 952.6995 977.8952 Red. masses -- 1.3630 1.6737 2.3257 Frc consts -- 0.7237 0.8950 1.3103 IR Inten -- 0.9309 1.0005 6.0681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 -0.03 0.02 -0.12 0.03 0.01 -0.10 2 6 0.02 0.01 -0.08 -0.03 -0.02 0.12 0.03 -0.01 0.10 3 6 -0.01 -0.02 0.09 -0.03 -0.03 0.00 0.08 0.08 -0.06 4 6 0.00 0.00 -0.01 0.07 -0.06 -0.06 -0.13 0.13 -0.01 5 6 0.00 0.00 -0.01 0.07 0.06 0.06 -0.13 -0.13 0.01 6 6 0.01 -0.02 0.09 -0.02 0.03 0.00 0.07 -0.08 0.06 7 1 0.03 -0.06 0.43 0.02 -0.07 0.57 0.13 0.05 0.39 8 1 -0.03 -0.06 0.43 0.02 0.07 -0.57 0.13 -0.05 -0.39 9 1 0.03 0.04 -0.50 -0.12 -0.04 0.03 0.26 0.05 0.30 10 1 0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 11 1 0.03 -0.09 0.04 0.19 0.09 -0.19 -0.12 -0.24 0.17 12 1 -0.03 0.04 -0.50 -0.12 0.04 -0.04 0.26 -0.05 -0.30 13 1 -0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 14 1 -0.03 -0.09 0.04 0.19 -0.09 0.19 -0.12 0.24 -0.17 13 14 15 A A A Frequencies -- 1034.2147 1044.8435 1076.2024 Red. masses -- 2.1983 1.7778 2.4728 Frc consts -- 1.3853 1.1435 1.6874 IR Inten -- 1.4854 13.8337 1.8587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 -0.05 -0.02 0.01 -0.12 0.18 0.04 2 6 -0.01 0.00 0.05 0.05 -0.02 0.01 -0.12 -0.18 -0.04 3 6 -0.02 -0.03 -0.13 0.06 0.11 0.01 0.00 -0.11 -0.02 4 6 0.04 -0.06 0.16 -0.12 -0.03 -0.01 0.06 0.04 0.01 5 6 0.04 0.06 -0.16 0.13 -0.03 -0.01 0.06 -0.04 -0.01 6 6 -0.02 0.03 0.13 -0.06 0.11 0.01 0.00 0.11 0.02 7 1 -0.05 -0.10 0.08 -0.22 -0.35 -0.02 -0.08 0.23 0.01 8 1 -0.05 0.11 -0.08 0.22 -0.35 -0.02 -0.08 -0.23 -0.01 9 1 -0.22 -0.08 0.34 0.10 0.08 0.04 0.56 -0.10 0.08 10 1 0.40 -0.09 0.01 -0.09 -0.08 -0.01 0.15 0.05 -0.02 11 1 -0.22 0.15 0.16 0.34 -0.37 -0.05 0.10 -0.08 -0.01 12 1 -0.21 0.08 -0.34 -0.11 0.08 0.03 0.56 0.10 -0.08 13 1 0.40 0.09 -0.01 0.10 -0.08 -0.01 0.15 -0.05 0.02 14 1 -0.22 -0.14 -0.16 -0.34 -0.37 -0.05 0.09 0.08 0.01 16 17 18 A A A Frequencies -- 1132.0379 1147.0064 1174.1577 Red. masses -- 1.1554 1.1382 1.2077 Frc consts -- 0.8724 0.8823 0.9810 IR Inten -- 5.2778 2.0196 0.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.03 0.01 2 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.03 -0.01 3 6 0.00 0.02 0.06 -0.01 0.00 -0.02 0.04 0.01 0.00 4 6 -0.02 0.00 -0.05 0.00 0.04 -0.06 -0.04 -0.07 0.00 5 6 0.02 0.00 -0.05 0.00 -0.04 0.06 -0.04 0.07 0.00 6 6 0.00 0.02 0.06 -0.01 0.00 0.02 0.04 -0.01 0.00 7 1 -0.05 -0.08 -0.02 -0.05 -0.13 -0.01 0.28 0.58 0.03 8 1 0.05 -0.08 -0.02 -0.05 0.13 0.01 0.28 -0.58 -0.03 9 1 0.04 0.03 -0.11 0.10 0.00 0.01 -0.09 -0.01 0.00 10 1 -0.34 -0.47 -0.01 0.11 0.45 -0.03 -0.05 0.03 0.01 11 1 -0.21 0.29 0.02 -0.24 0.44 -0.04 -0.14 0.22 0.01 12 1 -0.04 0.03 -0.11 0.10 0.00 -0.01 -0.09 0.01 0.00 13 1 0.34 -0.48 -0.01 0.10 -0.44 0.03 -0.05 -0.03 -0.01 14 1 0.21 0.29 0.02 -0.24 -0.44 0.04 -0.14 -0.22 -0.01 19 20 21 A A A Frequencies -- 1202.5216 1210.6352 1262.2647 Red. masses -- 1.0215 1.0492 1.1155 Frc consts -- 0.8703 0.9060 1.0472 IR Inten -- 1.1130 3.4616 16.8843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.06 0.03 -0.02 5 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.06 0.03 -0.02 6 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 7 1 0.16 0.33 0.03 -0.06 -0.14 -0.01 -0.01 -0.02 0.00 8 1 -0.16 0.33 0.03 -0.06 0.14 0.01 0.01 -0.02 0.00 9 1 0.57 0.01 0.05 0.32 0.02 0.02 -0.04 -0.01 0.00 10 1 -0.03 -0.10 -0.01 -0.28 -0.39 0.05 0.42 -0.20 -0.15 11 1 0.05 -0.14 0.04 -0.21 0.30 0.02 -0.21 -0.10 0.45 12 1 -0.57 0.01 0.05 0.32 -0.03 -0.02 0.04 -0.01 0.00 13 1 0.03 -0.10 -0.01 -0.28 0.39 -0.05 -0.44 -0.22 -0.16 14 1 -0.05 -0.14 0.04 -0.21 -0.30 -0.02 0.20 -0.09 0.42 22 23 24 A A A Frequencies -- 1266.1813 1301.9514 1311.4978 Red. masses -- 1.1001 2.5338 1.2959 Frc consts -- 1.0391 2.5305 1.3133 IR Inten -- 36.0041 10.9097 0.8670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 0.06 0.01 2 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 0.06 0.01 3 6 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.08 -0.02 -0.01 4 6 0.05 -0.03 0.02 0.10 0.23 0.00 -0.01 -0.04 0.01 5 6 0.05 0.03 -0.02 0.10 -0.23 0.00 0.01 -0.04 0.01 6 6 0.00 0.00 0.00 -0.04 0.07 0.00 0.08 -0.02 -0.01 7 1 -0.02 -0.02 0.00 0.12 0.23 0.03 -0.21 -0.41 -0.03 8 1 -0.02 0.03 0.00 0.12 -0.24 -0.03 0.20 -0.41 -0.03 9 1 0.00 0.00 0.00 -0.40 -0.06 -0.06 0.40 0.00 0.05 10 1 -0.38 0.30 0.14 -0.21 -0.27 0.03 0.11 0.19 -0.01 11 1 -0.15 -0.19 0.43 -0.19 0.17 0.08 -0.13 0.21 -0.01 12 1 0.00 0.00 0.00 -0.41 0.06 0.06 -0.40 0.00 0.05 13 1 -0.35 -0.29 -0.14 -0.21 0.27 -0.03 -0.11 0.18 -0.01 14 1 -0.16 0.19 -0.46 -0.18 -0.17 -0.08 0.14 0.21 -0.01 25 26 27 A A A Frequencies -- 1353.2226 1376.3863 1755.2722 Red. masses -- 1.9331 2.4283 9.2180 Frc consts -- 2.0856 2.7104 16.7330 IR Inten -- 16.8611 1.5779 4.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.02 0.20 0.02 0.31 0.30 0.00 2 6 -0.02 0.04 0.00 -0.02 -0.20 -0.02 0.32 -0.31 0.00 3 6 -0.08 -0.06 -0.01 0.14 0.04 0.02 -0.39 0.18 -0.02 4 6 0.14 0.11 0.00 -0.04 0.01 -0.01 0.04 0.00 0.01 5 6 -0.14 0.11 0.00 -0.04 0.00 0.01 0.04 0.00 -0.01 6 6 0.08 -0.06 -0.01 0.14 -0.04 -0.02 -0.38 -0.18 0.02 7 1 -0.12 -0.26 -0.02 -0.23 -0.29 -0.02 0.22 0.04 -0.02 8 1 0.13 -0.26 -0.02 -0.23 0.29 0.02 0.23 -0.04 0.02 9 1 0.04 -0.03 -0.01 -0.52 -0.01 -0.06 0.00 0.18 0.03 10 1 -0.14 -0.31 0.01 -0.06 -0.07 0.01 0.06 0.06 -0.04 11 1 0.20 -0.45 0.09 -0.08 0.09 0.00 0.10 -0.14 -0.06 12 1 -0.04 -0.03 -0.01 -0.52 0.01 0.06 0.00 -0.18 -0.03 13 1 0.14 -0.31 0.01 -0.06 0.07 -0.01 0.06 -0.05 0.04 14 1 -0.20 -0.45 0.09 -0.08 -0.10 0.00 0.10 0.14 0.06 28 29 30 A A A Frequencies -- 1776.7443 2657.7896 2676.2902 Red. masses -- 9.0359 1.0775 1.0881 Frc consts -- 16.8063 4.4845 4.5917 IR Inten -- 3.3389 1.7795 78.9064 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 0.00 -0.02 0.01 0.05 -0.02 0.01 0.06 5 6 0.05 0.00 0.00 -0.02 -0.01 -0.05 0.02 0.01 0.06 6 6 -0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 10 1 -0.05 -0.05 0.03 -0.16 0.07 -0.54 -0.14 0.07 -0.49 11 1 0.08 -0.09 -0.07 0.32 0.20 0.19 -0.36 -0.23 -0.22 12 1 0.05 -0.20 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.05 -0.05 0.03 -0.15 -0.06 0.52 0.15 0.07 -0.50 14 1 -0.08 -0.09 -0.07 0.33 -0.21 -0.20 0.35 -0.22 -0.22 31 32 33 A A A Frequencies -- 2737.4445 2738.5998 2748.4591 Red. masses -- 1.0517 1.0462 1.0692 Frc consts -- 4.6433 4.6230 4.7586 IR Inten -- 18.8295 52.5240 79.8208 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 0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 4 6 -0.04 0.03 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.02 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 7 1 0.01 -0.01 0.00 0.03 -0.01 0.00 -0.37 0.18 0.06 8 1 0.01 0.00 0.00 0.03 0.02 0.00 0.37 0.18 0.06 9 1 0.00 0.08 0.01 0.00 0.06 0.01 0.02 -0.56 -0.06 10 1 0.13 -0.05 0.55 0.07 -0.03 0.29 0.00 0.00 0.02 11 1 -0.26 -0.17 -0.19 0.47 0.31 0.34 -0.04 -0.03 -0.03 12 1 0.00 0.04 0.00 0.00 -0.09 -0.01 -0.02 -0.57 -0.06 13 1 -0.08 -0.03 0.34 0.12 0.05 -0.53 0.00 0.00 0.02 14 1 0.46 -0.30 -0.33 0.29 -0.19 -0.21 0.04 -0.03 -0.03 34 35 36 A A A Frequencies -- 2752.0278 2760.0154 2769.2219 Red. masses -- 1.0688 1.0740 1.0814 Frc consts -- 4.7694 4.8205 4.8858 IR Inten -- 70.4491 93.4692 67.7761 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 0.02 0.01 -0.05 0.02 0.01 2 6 0.03 0.00 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.01 3 6 0.01 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.04 0.00 0.00 0.03 0.00 0.00 0.03 0.00 7 1 -0.31 0.15 0.05 0.51 -0.25 -0.08 0.54 -0.27 -0.08 8 1 -0.31 -0.15 -0.05 -0.51 -0.25 -0.08 0.54 0.27 0.08 9 1 -0.02 0.61 0.06 0.02 -0.41 -0.04 -0.01 0.34 0.04 10 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.04 11 1 -0.04 -0.02 -0.03 -0.03 -0.02 -0.02 -0.05 -0.03 -0.03 12 1 -0.03 -0.60 -0.06 -0.02 -0.41 -0.04 -0.01 -0.34 -0.04 13 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.04 14 1 -0.04 0.02 0.03 0.03 -0.02 -0.02 -0.05 0.03 0.03 ------------------- - 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 -- 354.97139 360.31113 681.89418 X 1.00000 -0.00085 0.00000 Y 0.00085 1.00000 0.00138 Z 0.00000 -0.00138 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24400 0.24039 0.12702 Rotational constants (GHZ): 5.08419 5.00884 2.64666 Zero-point vibrational energy 300516.7 (Joules/Mol) 71.82521 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.27 385.79 629.73 710.51 792.09 (Kelvin) 1023.56 1143.58 1186.39 1291.33 1365.87 1370.72 1406.97 1488.00 1503.29 1548.41 1628.75 1650.28 1689.35 1730.16 1741.83 1816.12 1821.75 1873.22 1886.95 1946.98 1980.31 2525.44 2556.34 3823.96 3850.58 3938.57 3940.23 3954.41 3959.55 3971.04 3984.29 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119842 Thermal correction to Enthalpy= 0.120786 Thermal correction to Gibbs Free Energy= 0.085821 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150889 Sum of electronic and thermal Enthalpies= 0.151833 Sum of electronic and thermal Free Energies= 0.116868 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.202 20.285 73.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.425 14.323 8.566 Vibration 1 0.609 1.933 3.116 Vibration 2 0.673 1.732 1.608 Vibration 3 0.798 1.388 0.834 Vibration 4 0.849 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.335059D-39 -39.474879 -90.894268 Total V=0 0.149041D+14 13.173305 30.332656 Vib (Bot) 0.112559D-51 -51.948619 -119.616116 Vib (Bot) 1 0.171712D+01 0.234801 0.540650 Vib (Bot) 2 0.721443D+00 -0.141798 -0.326502 Vib (Bot) 3 0.395694D+00 -0.402640 -0.927113 Vib (Bot) 4 0.334634D+00 -0.475430 -1.094719 Vib (Bot) 5 0.284914D+00 -0.545287 -1.255569 Vib (V=0) 0.500685D+01 0.699565 1.610807 Vib (V=0) 1 0.228844D+01 0.359539 0.827869 Vib (V=0) 2 0.137777D+01 0.139177 0.320466 Vib (V=0) 3 0.113763D+01 0.056002 0.128949 Vib (V=0) 4 0.110165D+01 0.042043 0.096807 Vib (V=0) 5 0.107548D+01 0.031602 0.072766 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105716D+06 5.024140 11.568511 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041523 -0.000058780 -0.000030085 2 6 0.000093317 0.000030156 0.000026464 3 6 -0.000087631 0.000073790 -0.000006771 4 6 0.000314387 -0.000185365 -0.000099783 5 6 -0.000160933 -0.000009275 0.000025737 6 6 -0.000036258 0.000051945 0.000003482 7 1 -0.000002750 0.000000265 0.000006906 8 1 0.000004811 -0.000005484 -0.000004592 9 1 0.000001433 0.000008402 -0.000010100 10 1 0.000012710 0.000003413 0.000010073 11 1 -0.000082766 0.000063054 -0.000054939 12 1 -0.000005206 -0.000001153 0.000005027 13 1 -0.000037814 -0.000008743 0.000106640 14 1 0.000028224 0.000037775 0.000021938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314387 RMS 0.000074556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295790 RMS 0.000046460 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 --- 0.00104 0.00701 0.01003 0.01732 0.02068 Eigenvalues --- 0.02608 0.02877 0.03296 0.03375 0.03620 Eigenvalues --- 0.03856 0.07460 0.07883 0.08785 0.09538 Eigenvalues --- 0.10350 0.10584 0.10717 0.10910 0.14474 Eigenvalues --- 0.14615 0.15031 0.24811 0.25218 0.25331 Eigenvalues --- 0.25408 0.26480 0.27409 0.27755 0.28133 Eigenvalues --- 0.34470 0.37215 0.39157 0.42123 0.67365 Eigenvalues --- 0.72898 Angle between quadratic step and forces= 68.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042422 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76773 0.00008 0.00000 0.00017 0.00017 2.76790 R2 2.53646 0.00006 0.00000 0.00008 0.00008 2.53654 R3 2.05450 0.00000 0.00000 -0.00003 -0.00003 2.05447 R4 2.53660 -0.00002 0.00000 -0.00006 -0.00006 2.53654 R5 2.05446 0.00001 0.00000 0.00001 0.00001 2.05447 R6 2.83849 -0.00012 0.00000 -0.00048 -0.00048 2.83801 R7 2.05380 0.00000 0.00000 0.00008 0.00008 2.05388 R8 2.91044 0.00030 0.00000 0.00089 0.00089 2.91133 R9 2.10157 -0.00001 0.00000 -0.00009 -0.00009 2.10148 R10 2.09230 0.00005 0.00000 0.00019 0.00019 2.09249 R11 2.83804 0.00000 0.00000 -0.00003 -0.00003 2.83801 R12 2.09218 0.00011 0.00000 0.00031 0.00031 2.09249 R13 2.10115 0.00011 0.00000 0.00033 0.00033 2.10148 R14 2.05386 0.00000 0.00000 0.00003 0.00003 2.05388 A1 2.10502 0.00000 0.00000 -0.00002 -0.00002 2.10500 A2 2.04186 0.00000 0.00000 0.00002 0.00002 2.04187 A3 2.13631 0.00000 0.00000 0.00001 0.00001 2.13631 A4 2.10499 0.00002 0.00000 0.00000 0.00000 2.10500 A5 2.04190 -0.00001 0.00000 -0.00003 -0.00003 2.04187 A6 2.13629 -0.00001 0.00000 0.00003 0.00003 2.13631 A7 2.12741 0.00003 0.00000 0.00027 0.00027 2.12768 A8 2.13637 -0.00001 0.00000 -0.00012 -0.00012 2.13625 A9 2.01897 -0.00003 0.00000 -0.00015 -0.00015 2.01882 A10 1.97859 -0.00001 0.00000 0.00003 0.00003 1.97862 A11 1.88429 0.00000 0.00000 0.00025 0.00025 1.88455 A12 1.92564 0.00000 0.00000 0.00013 0.00013 1.92577 A13 1.91230 0.00001 0.00000 -0.00006 -0.00006 1.91224 A14 1.90992 0.00001 0.00000 -0.00027 -0.00027 1.90965 A15 1.84840 -0.00001 0.00000 -0.00008 -0.00008 1.84832 A16 1.97866 -0.00003 0.00000 -0.00004 -0.00004 1.97862 A17 1.90944 0.00004 0.00000 0.00020 0.00020 1.90965 A18 1.91217 0.00004 0.00000 0.00006 0.00006 1.91224 A19 1.92594 -0.00002 0.00000 -0.00017 -0.00017 1.92577 A20 1.84805 -0.00001 0.00000 0.00028 0.00028 1.84832 A21 2.12757 -0.00001 0.00000 0.00011 0.00011 2.12768 A22 2.13633 0.00001 0.00000 -0.00008 -0.00008 2.13625 A23 2.01885 0.00001 0.00000 -0.00003 -0.00003 2.01882 A24 3.89083 0.00001 0.00000 0.00002 0.00002 3.89085 A25 4.17644 0.00002 0.00000 0.00038 0.00038 4.17682 D1 -0.18607 -0.00001 0.00000 0.00011 0.00011 -0.18596 D2 2.95284 -0.00001 0.00000 0.00035 0.00035 2.95318 D3 2.95292 -0.00001 0.00000 0.00027 0.00027 2.95318 D4 -0.19136 0.00000 0.00000 0.00050 0.00050 -0.19086 D5 -0.02725 -0.00001 0.00000 -0.00007 -0.00007 -0.02732 D6 -3.13570 0.00000 0.00000 0.00010 0.00010 -3.13560 D7 3.11709 -0.00001 0.00000 -0.00024 -0.00024 3.11686 D8 0.00864 -0.00001 0.00000 -0.00006 -0.00006 0.00858 D9 -0.02751 0.00000 0.00000 0.00019 0.00019 -0.02732 D10 -3.13595 0.00000 0.00000 0.00035 0.00035 -3.13560 D11 3.11692 -0.00001 0.00000 -0.00007 -0.00007 3.11686 D12 0.00848 -0.00001 0.00000 0.00010 0.00010 0.00858 D13 0.40930 0.00000 0.00000 -0.00060 -0.00060 0.40870 D14 -1.71252 -0.00001 0.00000 -0.00072 -0.00072 -1.71324 D15 2.55830 0.00000 0.00000 -0.00084 -0.00084 2.55746 D16 -2.76334 -0.00001 0.00000 -0.00076 -0.00076 -2.76410 D17 1.39802 -0.00001 0.00000 -0.00088 -0.00088 1.39714 D18 -0.61435 0.00000 0.00000 -0.00100 -0.00100 -0.61534 D19 -0.57051 0.00000 0.00000 0.00068 0.00068 -0.56983 D20 -2.72822 0.00001 0.00000 0.00078 0.00078 -2.72744 D21 1.53623 -0.00002 0.00000 0.00030 0.00030 1.53653 D22 1.53555 0.00000 0.00000 0.00098 0.00098 1.53653 D23 -0.62216 0.00001 0.00000 0.00108 0.00108 -0.62108 D24 -2.64089 -0.00002 0.00000 0.00060 0.00060 -2.64029 D25 -2.72814 0.00000 0.00000 0.00070 0.00070 -2.72744 D26 1.39733 0.00001 0.00000 0.00080 0.00080 1.39813 D27 -0.62140 -0.00002 0.00000 0.00032 0.00032 -0.62108 D28 0.40910 -0.00001 0.00000 -0.00040 -0.00040 0.40870 D29 -2.76354 -0.00002 0.00000 -0.00056 -0.00056 -2.76410 D30 2.55775 0.00001 0.00000 -0.00029 -0.00029 2.55746 D31 -0.61489 0.00000 0.00000 -0.00046 -0.00046 -0.61534 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-2.491950D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4646 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3422 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5021 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5401 -DE/DX = 0.0003 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1072 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1071 -DE/DX = 0.0001 ! ! R13 R(5,13) 1.1119 -DE/DX = 0.0001 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6088 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9897 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6073 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9922 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4003 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.8916 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4049 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6784 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3648 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.962 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3311 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5667 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4301 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9057 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3689 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4031 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5595 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.3481 -DE/DX = 0.0 ! ! A20 A(11,5,13) 105.8853 -DE/DX = 0.0 ! ! A21 A(1,6,5) 121.9008 -DE/DX = 0.0 ! ! A22 A(1,6,12) 122.4029 -DE/DX = 0.0 ! ! A23 A(5,6,12) 115.6713 -DE/DX = 0.0 ! ! A24 L(6,5,13,4,-1) 222.9284 -DE/DX = 0.0 ! ! A25 L(6,5,13,4,-2) 239.2925 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.661 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.185 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.1897 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.9642 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5612 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6622 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5963 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4953 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5759 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.6767 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.5865 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.4857 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4512 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -98.1203 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 146.5798 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.3279 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) 80.1006 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) -35.1994 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6879 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) -156.3157 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) 88.0196 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 87.9805 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6473 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) -151.3119 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -156.311 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) 80.0612 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.6035 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4395 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3394 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) 146.5485 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) -35.2303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C6H8|PTH115|05-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.4131987851,1.0606117668,-0.1099962073|C,-2.95 79165901,0.9910391027,0.0397398528|C,-2.2157537153,2.1094843333,0.0312 82055|C,-2.8283275164,3.4668832054,-0.1647109635|C,-4.3194894988,3.524 834767,0.2162149799|C,-5.0513633535,2.2396326467,-0.0447401641|H,-4.93 7494356,0.1228122922,-0.2762523654|H,-2.5207790364,0.0027241078,0.1584 504475|H,-1.1340275077,2.0914774703,0.1348878145|H,-2.7058811578,3.747 2699379,-1.2339001711|H,-4.8048165173,4.3607057009,-0.3237147597|H,-6. 130121042,2.3244058087,-0.1464747084|H,-4.418410263,3.7629388879,1.297 7888479|H,-2.2704018407,4.2279684722,0.4143854822||Version=EM64W-G09Re 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:48:37 2018.